NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
599773 |
2n8s   |
25864 | cing | 1-original | 2 | unknown | unknown |
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ARIEXC: peak, lower, upper, distance 3 0.20000E+01 0.48000E+01 0.86166E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.45000E+01 0.83973E+00
ARIEXC: peak, lower, upper, distance 5 0.19000E+01 0.47000E+01 0.83157E+00
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ARIEXC: peak, lower, upper, distance 146 0.19000E+01 0.41000E+01 0.86039E+00
ARIEXC: peak, lower, upper, distance 147 0.15000E+01 0.25000E+01 0.87966E+00
ARIEXC: peak, lower, upper, distance 148 0.18000E+01 0.38000E+01 0.83527E+00
ARIEXC: peak, lower, upper, distance 149 0.19000E+01 0.60000E+01 0.79950E+00
ARIEXC: peak, lower, upper, distance 150 0.19000E+01 0.60000E+01 0.80298E+00
ARIEXC: peak, lower, upper, distance 151 0.19000E+01 0.45000E+01 0.84915E+00
ARIEXC: peak, lower, upper, distance 152 0.20000E+01 0.60000E+01 0.75873E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.56000E+01 0.78568E+00
ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.41000E+01 0.84453E+00
ARIEXC: peak, lower, upper, distance 156 0.19000E+01 0.41000E+01 0.83545E+00
ARIEXC: peak, lower, upper, distance 157 0.19000E+01 0.60000E+01 0.77055E+00
ARIEXC: peak, lower, upper, distance 158 0.17000E+01 0.31000E+01 0.87490E+00
ARIEXC: peak, lower, upper, distance 159 0.18000E+01 0.40000E+01 0.80326E+00
ARIEXC: peak, lower, upper, distance 160 0.19000E+01 0.47000E+01 0.85100E+00
ARIEXC: peak, lower, upper, distance 161 0.20000E+01 0.48000E+01 0.78726E+00
ARIEXC: peak, lower, upper, distance 162 0.19000E+01 0.60000E+01 0.74404E+00
ARIEXC: peak, lower, upper, distance 163 0.19000E+01 0.43000E+01 0.83721E+00
ARIEXC: peak, lower, upper, distance 166 0.16000E+01 0.28000E+01 0.87280E+00
ARIEXC: peak, lower, upper, distance 167 0.19000E+01 0.45000E+01 0.83520E+00
ARIEXC: peak, lower, upper, distance 168 0.19000E+01 0.60000E+01 0.78559E+00
ARIEXC: peak, lower, upper, distance 169 0.20000E+01 0.56000E+01 0.83876E+00
ARIEXC: peak, lower, upper, distance 170 0.20000E+01 0.52000E+01 0.79980E+00
ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.60000E+01 0.74844E+00
ARIEXC: peak, lower, upper, distance 172 0.19000E+01 0.45000E+01 0.81636E+00
ARIEXC: peak, lower, upper, distance 173 0.20000E+01 0.56000E+01 0.77768E+00
ARIEXC: peak, lower, upper, distance 175 0.20000E+01 0.60000E+01 0.81176E+00
ARIEXC: peak, lower, upper, distance 176 0.16000E+01 0.26000E+01 0.87826E+00
ARIEXC: peak, lower, upper, distance 177 0.18000E+01 0.40000E+01 0.83542E+00
ARIEXC: peak, lower, upper, distance 179 0.18000E+01 0.36000E+01 0.83649E+00
ARIEXC: peak, lower, upper, distance 180 0.20000E+01 0.60000E+01 0.79899E+00
ARIEXC: peak, lower, upper, distance 181 0.18000E+01 0.60000E+01 0.78903E+00
ARIEXC: peak, lower, upper, distance 182 0.18000E+01 0.38000E+01 0.84280E+00
ARIEXC: peak, lower, upper, distance 183 0.19000E+01 0.39000E+01 0.85678E+00
ARIEXC: peak, lower, upper, distance 184 0.18000E+01 0.34000E+01 0.87841E+00
ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.50000E+01 0.83830E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.54000E+01 0.80768E+00
ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.34000E+01 0.84845E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.60000E+01 0.85588E+00
ARIEXC: peak, lower, upper, distance 189 0.19000E+01 0.60000E+01 0.80743E+00
ARIEXC: peak, lower, upper, distance 190 0.20000E+01 0.52000E+01 0.81659E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.39000E+01 0.83877E+00
ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.40000E+01 0.81850E+00
ARIEXC: peak, lower, upper, distance 196 0.19000E+01 0.43000E+01 0.83551E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.60000E+01 0.80884E+00
ARIEXC: peak, lower, upper, distance 198 0.19000E+01 0.45000E+01 0.80419E+00
ARIEXC: peak, lower, upper, distance 199 0.19000E+01 0.43000E+01 0.85679E+00
ARIEXC: peak, lower, upper, distance 200 0.20000E+01 0.54000E+01 0.87902E+00
ARIEXC: peak, lower, upper, distance 201 0.20000E+01 0.56000E+01 0.81729E+00
ARIEXC: peak, lower, upper, distance 202 0.19000E+01 0.43000E+01 0.84915E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.56000E+01 0.82278E+00
ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.56000E+01 0.80786E+00
ARIEXC: peak, lower, upper, distance 205 0.16000E+01 0.28000E+01 0.87158E+00
ARIEXC: peak, lower, upper, distance 206 0.19000E+01 0.60000E+01 0.82565E+00
ARIEXC: peak, lower, upper, distance 207 0.20000E+01 0.60000E+01 0.76242E+00
ARIEXC: peak, lower, upper, distance 208 0.20000E+01 0.46000E+01 0.84347E+00
ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.47000E+01 0.81309E+00
ARIEXC: peak, lower, upper, distance 211 0.19000E+01 0.41000E+01 0.83654E+00
ARIEXC: peak, lower, upper, distance 212 0.18000E+01 0.34000E+01 0.83416E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.60000E+01 0.79132E+00
ARIEXC: peak, lower, upper, distance 214 0.20000E+01 0.60000E+01 0.77655E+00
ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.50000E+01 0.86465E+00
ARIEXC: peak, lower, upper, distance 216 0.19000E+01 0.60000E+01 0.77798E+00
ARIEXC: peak, lower, upper, distance 217 0.19000E+01 0.60000E+01 0.77691E+00
ARIEXC: peak, lower, upper, distance 218 0.20000E+01 0.46000E+01 0.83509E+00
ARIEXC: peak, lower, upper, distance 219 0.16000E+01 0.30000E+01 0.87697E+00
ARIEXC: peak, lower, upper, distance 220 0.20000E+01 0.48000E+01 0.80246E+00
ARIEXC: peak, lower, upper, distance 221 0.19000E+01 0.43000E+01 0.84338E+00
ARIEXC: peak, lower, upper, distance 222 0.19000E+01 0.47000E+01 0.81544E+00
ARIEXC: peak, lower, upper, distance 224 0.17000E+01 0.33000E+01 0.86302E+00
ARIEXC: peak, lower, upper, distance 225 0.19000E+01 0.47000E+01 0.86286E+00
ARIEXC: peak, lower, upper, distance 226 0.19000E+01 0.60000E+01 0.77632E+00
ARIEXC: peak, lower, upper, distance 227 0.19000E+01 0.47000E+01 0.81336E+00
ARIEXC: peak, lower, upper, distance 228 0.20000E+01 0.60000E+01 0.78207E+00
ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.41000E+01 0.84188E+00
ARIEXC: peak, lower, upper, distance 231 0.19000E+01 0.51000E+01 0.80787E+00
ARIEXC: peak, lower, upper, distance 232 0.20000E+01 0.52000E+01 0.85579E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.60000E+01 0.78982E+00
ARIEXC: peak, lower, upper, distance 234 0.19000E+01 0.60000E+01 0.83675E+00
ARIEXC: peak, lower, upper, distance 237 0.17000E+01 0.35000E+01 0.85046E+00
ARIEXC: peak, lower, upper, distance 238 0.17000E+01 0.60000E+01 0.76919E+00
ARIEXC: peak, lower, upper, distance 239 0.18000E+01 0.36000E+01 0.83740E+00
ARIEXC: peak, lower, upper, distance 240 0.20000E+01 0.50000E+01 0.80322E+00
ARIEXC: peak, lower, upper, distance 241 0.19000E+01 0.43000E+01 0.85052E+00
ARIEXC: peak, lower, upper, distance 242 0.17000E+01 0.33000E+01 0.90569E+00
ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.79405E+00
ARIEXC: peak, lower, upper, distance 245 0.19000E+01 0.49000E+01 0.78117E+00
ARIEXC: peak, lower, upper, distance 246 0.17000E+01 0.31000E+01 0.86693E+00
ARIEXC: peak, lower, upper, distance 247 0.18000E+01 0.60000E+01 0.78921E+00
ARIEXC: peak, lower, upper, distance 248 0.19000E+01 0.47000E+01 0.84010E+00
ARIEXC: peak, lower, upper, distance 250 0.18000E+01 0.36000E+01 0.84900E+00
ARIEXC: peak, lower, upper, distance 252 0.19000E+01 0.60000E+01 0.78289E+00
ARIEXC: peak, lower, upper, distance 253 0.15000E+01 0.27000E+01 0.87026E+00
ARIEXC: peak, lower, upper, distance 255 0.19000E+01 0.45000E+01 0.83834E+00
ARIEXC: peak, lower, upper, distance 256 0.20000E+01 0.50000E+01 0.79560E+00
ARIEXC: peak, lower, upper, distance 257 0.18000E+01 0.34000E+01 0.84071E+00
ARIEXC: peak, lower, upper, distance 258 0.20000E+01 0.58000E+01 0.80106E+00
ARIEXC: peak, lower, upper, distance 259 0.20000E+01 0.56000E+01 0.89365E+00
ARIEXC: peak, lower, upper, distance 260 0.19000E+01 0.43000E+01 0.84960E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.38000E+01 0.83973E+00
ARIEXC: peak, lower, upper, distance 264 0.18000E+01 0.36000E+01 0.83209E+00
ARIEXC: peak, lower, upper, distance 265 0.19000E+01 0.60000E+01 0.78784E+00
ARIEXC: peak, lower, upper, distance 266 0.17000E+01 0.60000E+01 0.77589E+00
ARIEXC: peak, lower, upper, distance 1 0.20000E+01 0.52000E+01 0.84091E+00
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.30000E+01 0.86096E+00
ARIEXC: peak, lower, upper, distance 3 0.20000E+01 0.60000E+01 0.78525E+00
ARIEXC: peak, lower, upper, distance 4 0.11000E+01 0.60000E+01 0.74132E+00
ARIEXC: peak, lower, upper, distance 5 0.20000E+01 0.58000E+01 0.80624E+00
ARIEXC: peak, lower, upper, distance 6 0.20000E+01 0.60000E+01 0.77837E+00
ARIEXC: peak, lower, upper, distance 7 0.20000E+01 0.50000E+01 0.78847E+00
ARIEXC: peak, lower, upper, distance 8 0.19000E+01 0.60000E+01 0.78021E+00
ARIEXC: peak, lower, upper, distance 9 0.20000E+01 0.56000E+01 0.84123E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.60000E+01 0.75870E+00
ARIEXC: peak, lower, upper, distance 12 0.19000E+01 0.60000E+01 0.78293E+00
ARIEXC: peak, lower, upper, distance 13 0.18000E+01 0.36000E+01 0.84519E+00
ARIEXC: peak, lower, upper, distance 14 0.19000E+01 0.41000E+01 0.74501E+00
ARIEXC: peak, lower, upper, distance 16 0.18000E+01 0.60000E+01 0.78435E+00
ARIEXC: peak, lower, upper, distance 17 0.17000E+01 0.35000E+01 0.87072E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.60000E+01 0.76798E+00
ARIEXC: peak, lower, upper, distance 21 0.19000E+01 0.60000E+01 0.77286E+00
ARIEXC: peak, lower, upper, distance 24 0.19000E+01 0.49000E+01 0.80664E+00
ARIEXC: peak, lower, upper, distance 25 0.14000E+01 0.24000E+01 0.84467E+00
ARIEXC: peak, lower, upper, distance 29 0.16000E+01 0.30000E+01 0.83905E+00
ARIEXC: peak, lower, upper, distance 42 0.20000E+01 0.58000E+01 0.80370E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.77346E+00
ARIEXC: peak, lower, upper, distance 54 0.19000E+01 0.43000E+01 0.79453E+00
ARIEXC: peak, lower, upper, distance 56 0.20000E+01 0.60000E+01 0.77117E+00
ARIEXC: peak, lower, upper, distance 59 0.20000E+01 0.58000E+01 0.76665E+00
ARIEXC: peak, lower, upper, distance 60 0.20000E+01 0.58000E+01 0.76463E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.60000E+01 0.76889E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.46000E+01 0.82181E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.52000E+01 0.79341E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.33000E+01 0.86074E+00
ARIEXC: peak, lower, upper, distance 69 0.19000E+01 0.47000E+01 0.81579E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.60000E+01 0.79119E+00
ARIEXC: peak, lower, upper, distance 71 0.17000E+01 0.33000E+01 0.85385E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.60000E+01 0.80866E+00
ARIEXC: peak, lower, upper, distance 73 0.16000E+01 0.26000E+01 0.85722E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.52000E+01 0.81373E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.60000E+01 0.76033E+00
ARIEXC: peak, lower, upper, distance 77 0.16000E+01 0.28000E+01 0.86172E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.58000E+01 0.79872E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.56000E+01 0.78247E+00
ARIEXC: peak, lower, upper, distance 80 0.17000E+01 0.33000E+01 0.83033E+00
ARIEXC: peak, lower, upper, distance 82 0.20000E+01 0.50000E+01 0.79708E+00
ARIEXC: peak, lower, upper, distance 83 0.19000E+01 0.60000E+01 0.73992E+00
ARIEXC: peak, lower, upper, distance 84 0.17000E+01 0.35000E+01 0.86181E+00
ARIEXC: peak, lower, upper, distance 85 0.19000E+01 0.41000E+01 0.83740E+00
ARIEXC: peak, lower, upper, distance 86 0.20000E+01 0.54000E+01 0.80473E+00
ARIEXC: peak, lower, upper, distance 89 0.20000E+01 0.54000E+01 0.77875E+00
ARIEXC: peak, lower, upper, distance 90 0.18000E+01 0.60000E+01 0.77096E+00
ARIEXC: peak, lower, upper, distance 91 0.18000E+01 0.40000E+01 0.85026E+00
ARIEXC: peak, lower, upper, distance 93 0.19000E+01 0.39000E+01 0.85415E+00
ARIEXC: peak, lower, upper, distance 95 0.19000E+01 0.39000E+01 0.83124E+00
ARIEXC: peak, lower, upper, distance 96 0.18000E+01 0.60000E+01 0.74990E+00
ARIEXC: peak, lower, upper, distance 97 0.20000E+01 0.60000E+01 0.78636E+00
ARIEXC: peak, lower, upper, distance 98 0.17000E+01 0.33000E+01 0.84770E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.45000E+01 0.79935E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.45000E+01 0.80498E+00
ARIEXC: peak, lower, upper, distance 102 0.18000E+01 0.38000E+01 0.80489E+00
ARIEXC: peak, lower, upper, distance 103 0.19000E+01 0.60000E+01 0.78283E+00
ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.46000E+01 0.85426E+00
ARIEXC: peak, lower, upper, distance 105 0.20000E+01 0.60000E+01 0.82293E+00
ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.43000E+01 0.80836E+00
ARIEXC: peak, lower, upper, distance 107 0.18000E+01 0.40000E+01 0.85602E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.74140E+00
ARIEXC: peak, lower, upper, distance 111 0.20000E+01 0.60000E+01 0.83265E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.60000E+01 0.78653E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.54000E+01 0.82532E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.60000E+01 0.78512E+00
ARIEXC: peak, lower, upper, distance 115 0.18000E+01 0.40000E+01 0.86089E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.50000E+01 0.78979E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.75783E+00
COUNTV: 839 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_5.float opened.
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HG1 ) OR ( segid " " and resid 3 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 4 and name HB1 ) OR ( segid " " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HG1 ) OR ( segid " " and resid 5 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HG1 ) OR ( segid " " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HG1 ) OR ( segid " " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH11) OR ( segid " " and resid 13 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 14 and name HG1 ) OR ( segid " " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 14 and name HE21) OR ( segid " " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 15 and name HB1 ) OR ( segid " " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 16 and name HG11) OR ( segid " " and resid 16 and name HG21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 17 and name HD11) OR ( segid " " and resid 17 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HG1 ) OR ( segid " " and resid 26 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 27 and name HB1 ) OR ( segid " " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HG1 ) OR ( segid " " and resid 33 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HD1 ) OR ( segid " " and resid 33 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 36 and name HB1 ) OR ( segid " " and resid 36 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 2.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww1_4.pdb" (string)
CNSsolve> display $file
PREVIT:ww1_4.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_4.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_4.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 222.76, 1.60685, 16.7329, 1.64528, 173.639, 24.0894, 0, 4.2395, 0.807227, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.592001E-03,0.310027,0.176184,41.9875,9.697674E-03,0.48642,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:02-Mar-2010 13:58:28 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 13.614 15.542 -7.013 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 12.777 16.986 -6.463 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww1_4.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_4.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HD1 ) OR ( segid " " and resid 3 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HB1 ) OR ( segid " " and resid 5 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HD1 ) OR ( segid " " and resid 5 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HB1 ) OR ( segid " " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HB1 ) OR ( segid " " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HG1 ) OR ( segid " " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HD1 ) OR ( segid " " and resid 7 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HB1 ) OR ( segid " " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HG1 ) OR ( segid " " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH11) OR ( segid " " and resid 13 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH21) OR ( segid " " and resid 13 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 17 and name HD11) OR ( segid " " and resid 17 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 24 and name HD21) OR ( segid " " and resid 24 and name HD22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HG1 ) OR ( segid " " and resid 26 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 27 and name HB1 ) OR ( segid " " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH11) OR ( segid " " and resid 28 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH21) OR ( segid " " and resid 34 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 269
AMBVAC: read in 990 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.36000E+01 0.88030E+00
ARIEXC: peak, lower, upper, distance 3 0.20000E+01 0.48000E+01 0.86739E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.45000E+01 0.83874E+00
ARIEXC: peak, lower, upper, distance 5 0.19000E+01 0.47000E+01 0.83141E+00
ARIEXC: peak, lower, upper, distance 6 0.18000E+01 0.36000E+01 0.86026E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.53000E+01 0.81432E+00
ARIEXC: peak, lower, upper, distance 8 0.19000E+01 0.43000E+01 0.83202E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.54000E+01 0.75458E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.58000E+01 0.84002E+00
ARIEXC: peak, lower, upper, distance 14 0.19000E+01 0.41000E+01 0.86769E+00
ARIEXC: peak, lower, upper, distance 15 0.18000E+01 0.36000E+01 0.85626E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.45000E+01 0.86620E+00
ARIEXC: peak, lower, upper, distance 17 0.19000E+01 0.60000E+01 0.84302E+00
ARIEXC: peak, lower, upper, distance 21 0.13000E+01 0.22000E+01 0.91026E+00
ARIEXC: peak, lower, upper, distance 23 0.13000E+01 0.60000E+01 0.83880E+00
ARIEXC: peak, lower, upper, distance 24 0.20000E+01 0.60000E+01 0.80127E+00
ARIEXC: peak, lower, upper, distance 26 0.15000E+01 0.27000E+01 0.87738E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.43000E+01 0.83281E+00
ARIEXC: peak, lower, upper, distance 29 0.16000E+01 0.30000E+01 0.85107E+00
ARIEXC: peak, lower, upper, distance 30 0.18000E+01 0.38000E+01 0.80728E+00
ARIEXC: peak, lower, upper, distance 31 0.18000E+01 0.36000E+01 0.87457E+00
ARIEXC: peak, lower, upper, distance 33 0.18000E+01 0.60000E+01 0.80544E+00
ARIEXC: peak, lower, upper, distance 34 0.19000E+01 0.49000E+01 0.84968E+00
ARIEXC: peak, lower, upper, distance 35 0.19000E+01 0.60000E+01 0.76447E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.41000E+01 0.78837E+00
ARIEXC: peak, lower, upper, distance 43 0.13000E+01 0.22000E+01 0.91048E+00
ARIEXC: peak, lower, upper, distance 44 0.16000E+01 0.30000E+01 0.86710E+00
ARIEXC: peak, lower, upper, distance 45 0.17000E+01 0.33000E+01 0.83251E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.43000E+01 0.79170E+00
ARIEXC: peak, lower, upper, distance 48 0.20000E+01 0.60000E+01 0.80377E+00
ARIEXC: peak, lower, upper, distance 52 0.18000E+01 0.34000E+01 0.83221E+00
ARIEXC: peak, lower, upper, distance 54 0.19000E+01 0.41000E+01 0.82985E+00
ARIEXC: peak, lower, upper, distance 55 0.20000E+01 0.46000E+01 0.80029E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.51000E+01 0.75090E+00
ARIEXC: peak, lower, upper, distance 59 0.17000E+01 0.31000E+01 0.83228E+00
ARIEXC: peak, lower, upper, distance 60 0.18000E+01 0.40000E+01 0.80818E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.60000E+01 0.86864E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.60000E+01 0.75631E+00
ARIEXC: peak, lower, upper, distance 63 0.20000E+01 0.58000E+01 0.74537E+00
ARIEXC: peak, lower, upper, distance 64 0.19000E+01 0.53000E+01 0.83801E+00
ARIEXC: peak, lower, upper, distance 65 0.16000E+01 0.28000E+01 0.85028E+00
ARIEXC: peak, lower, upper, distance 66 0.16000E+01 0.28000E+01 0.87521E+00
ARIEXC: peak, lower, upper, distance 67 0.19000E+01 0.41000E+01 0.86985E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.85349E+00
ARIEXC: peak, lower, upper, distance 69 0.19000E+01 0.60000E+01 0.78196E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.83279E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.60000E+01 0.80946E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.41000E+01 0.83044E+00
ARIEXC: peak, lower, upper, distance 76 0.20000E+01 0.52000E+01 0.88222E+00
ARIEXC: peak, lower, upper, distance 77 0.13000E+01 0.22000E+01 0.91088E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.48000E+01 0.84692E+00
ARIEXC: peak, lower, upper, distance 82 0.19000E+01 0.60000E+01 0.78427E+00
ARIEXC: peak, lower, upper, distance 86 0.19000E+01 0.60000E+01 0.77179E+00
ARIEXC: peak, lower, upper, distance 90 0.18000E+01 0.60000E+01 0.79520E+00
ARIEXC: peak, lower, upper, distance 91 0.19000E+01 0.60000E+01 0.82956E+00
ARIEXC: peak, lower, upper, distance 93 0.16000E+01 0.26000E+01 0.86979E+00
ARIEXC: peak, lower, upper, distance 95 0.11000E+01 0.60000E+01 0.77613E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.60000E+01 0.77287E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.80002E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.56000E+01 0.75309E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.41000E+01 0.80391E+00
ARIEXC: peak, lower, upper, distance 102 0.15000E+01 0.25000E+01 0.86933E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.60000E+01 0.79756E+00
ARIEXC: peak, lower, upper, distance 104 0.18000E+01 0.42000E+01 0.83480E+00
ARIEXC: peak, lower, upper, distance 105 0.19000E+01 0.53000E+01 0.80442E+00
ARIEXC: peak, lower, upper, distance 108 0.18000E+01 0.36000E+01 0.85774E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.81091E+00
ARIEXC: peak, lower, upper, distance 110 0.17000E+01 0.29000E+01 0.85494E+00
ARIEXC: peak, lower, upper, distance 112 0.20000E+01 0.60000E+01 0.79127E+00
ARIEXC: peak, lower, upper, distance 113 0.19000E+01 0.43000E+01 0.84244E+00
ARIEXC: peak, lower, upper, distance 114 0.20000E+01 0.58000E+01 0.75466E+00
ARIEXC: peak, lower, upper, distance 116 0.17000E+01 0.33000E+01 0.85492E+00
ARIEXC: peak, lower, upper, distance 117 0.17000E+01 0.35000E+01 0.85047E+00
ARIEXC: peak, lower, upper, distance 119 0.19000E+01 0.60000E+01 0.75112E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.31000E+01 0.85477E+00
ARIEXC: peak, lower, upper, distance 121 0.20000E+01 0.60000E+01 0.78307E+00
ARIEXC: peak, lower, upper, distance 122 0.19000E+01 0.60000E+01 0.84039E+00
ARIEXC: peak, lower, upper, distance 123 0.20000E+01 0.50000E+01 0.81833E+00
ARIEXC: peak, lower, upper, distance 124 0.17000E+01 0.33000E+01 0.85580E+00
ARIEXC: peak, lower, upper, distance 126 0.19000E+01 0.49000E+01 0.85835E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.43000E+01 0.85389E+00
ARIEXC: peak, lower, upper, distance 128 0.19000E+01 0.51000E+01 0.77560E+00
ARIEXC: peak, lower, upper, distance 129 0.19000E+01 0.43000E+01 0.79145E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.60000E+01 0.85092E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.45000E+01 0.86081E+00
ARIEXC: peak, lower, upper, distance 133 0.19000E+01 0.60000E+01 0.80835E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.48000E+01 0.81978E+00
ARIEXC: peak, lower, upper, distance 135 0.17000E+01 0.60000E+01 0.78467E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.39000E+01 0.83633E+00
ARIEXC: peak, lower, upper, distance 137 0.17000E+01 0.31000E+01 0.87254E+00
ARIEXC: peak, lower, upper, distance 140 0.20000E+01 0.52000E+01 0.81437E+00
ARIEXC: peak, lower, upper, distance 141 0.20000E+01 0.54000E+01 0.82717E+00
ARIEXC: peak, lower, upper, distance 143 0.13000E+01 0.22000E+01 0.91045E+00
ARIEXC: peak, lower, upper, distance 146 0.18000E+01 0.36000E+01 0.83456E+00
ARIEXC: peak, lower, upper, distance 148 0.14000E+01 0.60000E+01 0.78022E+00
ARIEXC: peak, lower, upper, distance 149 0.18000E+01 0.38000E+01 0.85794E+00
ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.81474E+00
ARIEXC: peak, lower, upper, distance 151 0.19000E+01 0.60000E+01 0.75151E+00
ARIEXC: peak, lower, upper, distance 153 0.19000E+01 0.60000E+01 0.75869E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.60000E+01 0.77858E+00
ARIEXC: peak, lower, upper, distance 155 0.15000E+01 0.25000E+01 0.88204E+00
ARIEXC: peak, lower, upper, distance 156 0.18000E+01 0.36000E+01 0.83796E+00
ARIEXC: peak, lower, upper, distance 157 0.19000E+01 0.43000E+01 0.83317E+00
ARIEXC: peak, lower, upper, distance 158 0.17000E+01 0.31000E+01 0.85046E+00
ARIEXC: peak, lower, upper, distance 160 0.20000E+01 0.58000E+01 0.79903E+00
ARIEXC: peak, lower, upper, distance 162 0.17000E+01 0.60000E+01 0.76304E+00
ARIEXC: peak, lower, upper, distance 164 0.19000E+01 0.60000E+01 0.77985E+00
ARIEXC: peak, lower, upper, distance 165 0.20000E+01 0.46000E+01 0.81141E+00
ARIEXC: peak, lower, upper, distance 166 0.20000E+01 0.50000E+01 0.81040E+00
ARIEXC: peak, lower, upper, distance 167 0.17000E+01 0.33000E+01 0.87388E+00
ARIEXC: peak, lower, upper, distance 168 0.19000E+01 0.39000E+01 0.84770E+00
ARIEXC: peak, lower, upper, distance 169 0.20000E+01 0.60000E+01 0.79938E+00
ARIEXC: peak, lower, upper, distance 170 0.18000E+01 0.60000E+01 0.76682E+00
ARIEXC: peak, lower, upper, distance 173 0.20000E+01 0.46000E+01 0.77176E+00
ARIEXC: peak, lower, upper, distance 174 0.20000E+01 0.52000E+01 0.77134E+00
ARIEXC: peak, lower, upper, distance 175 0.19000E+01 0.43000E+01 0.81384E+00
ARIEXC: peak, lower, upper, distance 177 0.20000E+01 0.52000E+01 0.82118E+00
ARIEXC: peak, lower, upper, distance 178 0.20000E+01 0.60000E+01 0.77607E+00
ARIEXC: peak, lower, upper, distance 180 0.19000E+01 0.45000E+01 0.84607E+00
ARIEXC: peak, lower, upper, distance 181 0.14000E+01 0.60000E+01 0.79977E+00
ARIEXC: peak, lower, upper, distance 183 0.20000E+01 0.60000E+01 0.80368E+00
ARIEXC: peak, lower, upper, distance 184 0.20000E+01 0.48000E+01 0.82652E+00
ARIEXC: peak, lower, upper, distance 185 0.18000E+01 0.60000E+01 0.80195E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.58000E+01 0.85450E+00
ARIEXC: peak, lower, upper, distance 188 0.20000E+01 0.60000E+01 0.75837E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.60000E+01 0.87415E+00
ARIEXC: peak, lower, upper, distance 190 0.19000E+01 0.60000E+01 0.79240E+00
ARIEXC: peak, lower, upper, distance 191 0.18000E+01 0.60000E+01 0.80804E+00
ARIEXC: peak, lower, upper, distance 193 0.17000E+01 0.33000E+01 0.83658E+00
ARIEXC: peak, lower, upper, distance 194 0.19000E+01 0.60000E+01 0.79274E+00
ARIEXC: peak, lower, upper, distance 195 0.17000E+01 0.60000E+01 0.81832E+00
ARIEXC: peak, lower, upper, distance 196 0.17000E+01 0.31000E+01 0.85965E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.60000E+01 0.77537E+00
ARIEXC: peak, lower, upper, distance 198 0.18000E+01 0.36000E+01 0.84616E+00
ARIEXC: peak, lower, upper, distance 199 0.15000E+01 0.23000E+01 0.87646E+00
ARIEXC: peak, lower, upper, distance 200 0.17000E+01 0.31000E+01 0.84579E+00
ARIEXC: peak, lower, upper, distance 201 0.19000E+01 0.60000E+01 0.79326E+00
ARIEXC: peak, lower, upper, distance 203 0.19000E+01 0.41000E+01 0.87001E+00
ARIEXC: peak, lower, upper, distance 205 0.20000E+01 0.52000E+01 0.79243E+00
ARIEXC: peak, lower, upper, distance 206 0.20000E+01 0.56000E+01 0.75845E+00
ARIEXC: peak, lower, upper, distance 208 0.20000E+01 0.60000E+01 0.78024E+00
ARIEXC: peak, lower, upper, distance 209 0.18000E+01 0.40000E+01 0.83455E+00
ARIEXC: peak, lower, upper, distance 212 0.19000E+01 0.41000E+01 0.82985E+00
ARIEXC: peak, lower, upper, distance 213 0.17000E+01 0.33000E+01 0.83474E+00
ARIEXC: peak, lower, upper, distance 214 0.18000E+01 0.40000E+01 0.83656E+00
ARIEXC: peak, lower, upper, distance 215 0.19000E+01 0.43000E+01 0.81954E+00
ARIEXC: peak, lower, upper, distance 216 0.19000E+01 0.47000E+01 0.79989E+00
ARIEXC: peak, lower, upper, distance 217 0.15000E+01 0.60000E+01 0.77008E+00
ARIEXC: peak, lower, upper, distance 219 0.17000E+01 0.31000E+01 0.85469E+00
ARIEXC: peak, lower, upper, distance 220 0.18000E+01 0.36000E+01 0.83209E+00
ARIEXC: peak, lower, upper, distance 221 0.19000E+01 0.49000E+01 0.79977E+00
ARIEXC: peak, lower, upper, distance 222 0.19000E+01 0.51000E+01 0.85381E+00
ARIEXC: peak, lower, upper, distance 223 0.19000E+01 0.49000E+01 0.79842E+00
ARIEXC: peak, lower, upper, distance 224 0.20000E+01 0.58000E+01 0.84492E+00
ARIEXC: peak, lower, upper, distance 226 0.20000E+01 0.52000E+01 0.79040E+00
ARIEXC: peak, lower, upper, distance 227 0.20000E+01 0.60000E+01 0.81521E+00
ARIEXC: peak, lower, upper, distance 230 0.20000E+01 0.56000E+01 0.86879E+00
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ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.46000E+01 0.85432E+00
ARIEXC: peak, lower, upper, distance 105 0.20000E+01 0.60000E+01 0.77083E+00
ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.43000E+01 0.85569E+00
ARIEXC: peak, lower, upper, distance 107 0.18000E+01 0.40000E+01 0.81212E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.74148E+00
ARIEXC: peak, lower, upper, distance 111 0.20000E+01 0.60000E+01 0.78629E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.60000E+01 0.82533E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.54000E+01 0.77769E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.60000E+01 0.78510E+00
ARIEXC: peak, lower, upper, distance 115 0.18000E+01 0.40000E+01 0.86094E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.50000E+01 0.76447E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.80544E+00
COUNTV: 839 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_4.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HD1 ) OR ( segid " " and resid 3 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HB1 ) OR ( segid " " and resid 5 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HD1 ) OR ( segid " " and resid 5 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HB1 ) OR ( segid " " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HB1 ) OR ( segid " " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HG1 ) OR ( segid " " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HD1 ) OR ( segid " " and resid 7 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HB1 ) OR ( segid " " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HG1 ) OR ( segid " " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH11) OR ( segid " " and resid 13 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH21) OR ( segid " " and resid 13 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 17 and name HD11) OR ( segid " " and resid 17 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 24 and name HD21) OR ( segid " " and resid 24 and name HD22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HG1 ) OR ( segid " " and resid 26 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 27 and name HB1 ) OR ( segid " " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH11) OR ( segid " " and resid 28 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH21) OR ( segid " " and resid 34 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 3.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww1_11.pdb" (string)
CNSsolve> display $file
PREVIT:ww1_11.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_11.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_11.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 223.361, 1.88399, 18.3265, 1.76577, 168.826, 26.7313, 0, 4.99336, 0.833779, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.723829E-03,0.324455,0.182522,40.9366,1.052441E-02,0.494355,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:02-Mar-2010 14:04:58 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 15.671 -12.846 3.730 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 15.986 -14.404 2.982 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww1_11.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_11.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HG1 ) OR ( segid " " and resid 3 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HD1 ) OR ( segid " " and resid 3 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 4 and name HB1 ) OR ( segid " " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HG1 ) OR ( segid " " and resid 5 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HD1 ) OR ( segid " " and resid 5 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HB1 ) OR ( segid " " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HG1 ) OR ( segid " " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH21) OR ( segid " " and resid 13 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 17 and name HD11) OR ( segid " " and resid 17 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HH21) OR ( segid " " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 24 and name HD21) OR ( segid " " and resid 24 and name HD22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HG1 ) OR ( segid " " and resid 26 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH21) OR ( segid " " and resid 28 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HD1 ) OR ( segid " " and resid 33 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HE1 ) OR ( segid " " and resid 33 and name HE2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH11) OR ( segid " " and resid 34 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH21) OR ( segid " " and resid 34 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 36 and name HB1 ) OR ( segid " " and resid 36 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 269
AMBVAC: read in 990 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.36000E+01 0.87931E+00
ARIEXC: peak, lower, upper, distance 3 0.20000E+01 0.48000E+01 0.86603E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.45000E+01 0.83936E+00
ARIEXC: peak, lower, upper, distance 5 0.19000E+01 0.47000E+01 0.83147E+00
ARIEXC: peak, lower, upper, distance 6 0.18000E+01 0.36000E+01 0.85910E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.53000E+01 0.81450E+00
ARIEXC: peak, lower, upper, distance 8 0.19000E+01 0.43000E+01 0.82904E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.54000E+01 0.75665E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.58000E+01 0.83953E+00
ARIEXC: peak, lower, upper, distance 14 0.19000E+01 0.41000E+01 0.86728E+00
ARIEXC: peak, lower, upper, distance 15 0.18000E+01 0.36000E+01 0.85593E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.45000E+01 0.86647E+00
ARIEXC: peak, lower, upper, distance 17 0.19000E+01 0.60000E+01 0.84162E+00
ARIEXC: peak, lower, upper, distance 21 0.13000E+01 0.22000E+01 0.91022E+00
ARIEXC: peak, lower, upper, distance 23 0.13000E+01 0.60000E+01 0.84913E+00
ARIEXC: peak, lower, upper, distance 24 0.20000E+01 0.60000E+01 0.80322E+00
ARIEXC: peak, lower, upper, distance 26 0.15000E+01 0.27000E+01 0.87640E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.43000E+01 0.83201E+00
ARIEXC: peak, lower, upper, distance 29 0.16000E+01 0.30000E+01 0.85457E+00
ARIEXC: peak, lower, upper, distance 30 0.18000E+01 0.38000E+01 0.80650E+00
ARIEXC: peak, lower, upper, distance 31 0.18000E+01 0.36000E+01 0.86873E+00
ARIEXC: peak, lower, upper, distance 33 0.18000E+01 0.60000E+01 0.75844E+00
ARIEXC: peak, lower, upper, distance 34 0.19000E+01 0.49000E+01 0.80877E+00
ARIEXC: peak, lower, upper, distance 35 0.19000E+01 0.60000E+01 0.78819E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.41000E+01 0.84412E+00
ARIEXC: peak, lower, upper, distance 43 0.13000E+01 0.22000E+01 0.91040E+00
ARIEXC: peak, lower, upper, distance 44 0.16000E+01 0.30000E+01 0.86761E+00
ARIEXC: peak, lower, upper, distance 45 0.17000E+01 0.33000E+01 0.83254E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.43000E+01 0.79483E+00
ARIEXC: peak, lower, upper, distance 48 0.20000E+01 0.60000E+01 0.74899E+00
ARIEXC: peak, lower, upper, distance 52 0.18000E+01 0.34000E+01 0.83200E+00
ARIEXC: peak, lower, upper, distance 54 0.19000E+01 0.41000E+01 0.83569E+00
ARIEXC: peak, lower, upper, distance 55 0.20000E+01 0.46000E+01 0.80200E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.51000E+01 0.75965E+00
ARIEXC: peak, lower, upper, distance 59 0.17000E+01 0.31000E+01 0.83193E+00
ARIEXC: peak, lower, upper, distance 60 0.18000E+01 0.40000E+01 0.80637E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.60000E+01 0.86326E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.60000E+01 0.75167E+00
ARIEXC: peak, lower, upper, distance 63 0.20000E+01 0.58000E+01 0.77285E+00
ARIEXC: peak, lower, upper, distance 64 0.19000E+01 0.53000E+01 0.83617E+00
ARIEXC: peak, lower, upper, distance 65 0.16000E+01 0.28000E+01 0.82804E+00
ARIEXC: peak, lower, upper, distance 66 0.16000E+01 0.28000E+01 0.89186E+00
ARIEXC: peak, lower, upper, distance 67 0.19000E+01 0.41000E+01 0.86781E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.85592E+00
ARIEXC: peak, lower, upper, distance 69 0.19000E+01 0.60000E+01 0.78204E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.83031E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.60000E+01 0.80697E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.41000E+01 0.84387E+00
ARIEXC: peak, lower, upper, distance 76 0.20000E+01 0.52000E+01 0.83961E+00
ARIEXC: peak, lower, upper, distance 77 0.13000E+01 0.22000E+01 0.91081E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.48000E+01 0.84761E+00
ARIEXC: peak, lower, upper, distance 82 0.19000E+01 0.60000E+01 0.80784E+00
ARIEXC: peak, lower, upper, distance 86 0.19000E+01 0.60000E+01 0.76777E+00
ARIEXC: peak, lower, upper, distance 90 0.18000E+01 0.60000E+01 0.79708E+00
ARIEXC: peak, lower, upper, distance 91 0.19000E+01 0.60000E+01 0.83454E+00
ARIEXC: peak, lower, upper, distance 93 0.16000E+01 0.26000E+01 0.86883E+00
ARIEXC: peak, lower, upper, distance 95 0.11000E+01 0.60000E+01 0.76337E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.60000E+01 0.79109E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.85776E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.56000E+01 0.80468E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.41000E+01 0.87425E+00
ARIEXC: peak, lower, upper, distance 102 0.15000E+01 0.25000E+01 0.86858E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.60000E+01 0.79810E+00
ARIEXC: peak, lower, upper, distance 104 0.18000E+01 0.42000E+01 0.86934E+00
ARIEXC: peak, lower, upper, distance 105 0.19000E+01 0.53000E+01 0.80161E+00
ARIEXC: peak, lower, upper, distance 108 0.18000E+01 0.36000E+01 0.86135E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.82056E+00
ARIEXC: peak, lower, upper, distance 110 0.17000E+01 0.29000E+01 0.85483E+00
ARIEXC: peak, lower, upper, distance 112 0.20000E+01 0.60000E+01 0.80014E+00
ARIEXC: peak, lower, upper, distance 113 0.19000E+01 0.43000E+01 0.85083E+00
ARIEXC: peak, lower, upper, distance 114 0.20000E+01 0.58000E+01 0.77743E+00
ARIEXC: peak, lower, upper, distance 116 0.17000E+01 0.33000E+01 0.85473E+00
ARIEXC: peak, lower, upper, distance 117 0.17000E+01 0.35000E+01 0.84908E+00
ARIEXC: peak, lower, upper, distance 119 0.19000E+01 0.60000E+01 0.74952E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.31000E+01 0.85481E+00
ARIEXC: peak, lower, upper, distance 121 0.20000E+01 0.60000E+01 0.78212E+00
ARIEXC: peak, lower, upper, distance 122 0.19000E+01 0.60000E+01 0.83910E+00
ARIEXC: peak, lower, upper, distance 123 0.20000E+01 0.50000E+01 0.82117E+00
ARIEXC: peak, lower, upper, distance 124 0.17000E+01 0.33000E+01 0.85564E+00
ARIEXC: peak, lower, upper, distance 126 0.19000E+01 0.49000E+01 0.84674E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.43000E+01 0.86132E+00
ARIEXC: peak, lower, upper, distance 128 0.19000E+01 0.51000E+01 0.79693E+00
ARIEXC: peak, lower, upper, distance 129 0.19000E+01 0.43000E+01 0.78368E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.60000E+01 0.72620E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.45000E+01 0.80615E+00
ARIEXC: peak, lower, upper, distance 133 0.19000E+01 0.60000E+01 0.86167E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.48000E+01 0.81724E+00
ARIEXC: peak, lower, upper, distance 135 0.17000E+01 0.60000E+01 0.78512E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.39000E+01 0.83619E+00
ARIEXC: peak, lower, upper, distance 137 0.17000E+01 0.31000E+01 0.87233E+00
ARIEXC: peak, lower, upper, distance 140 0.20000E+01 0.52000E+01 0.82846E+00
ARIEXC: peak, lower, upper, distance 141 0.20000E+01 0.54000E+01 0.81402E+00
ARIEXC: peak, lower, upper, distance 143 0.13000E+01 0.22000E+01 0.91035E+00
ARIEXC: peak, lower, upper, distance 146 0.18000E+01 0.36000E+01 0.83451E+00
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ARIEXC: peak, lower, upper, distance 259 0.20000E+01 0.56000E+01 0.84913E+00
ARIEXC: peak, lower, upper, distance 260 0.19000E+01 0.43000E+01 0.84162E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.38000E+01 0.83936E+00
ARIEXC: peak, lower, upper, distance 264 0.18000E+01 0.36000E+01 0.82904E+00
ARIEXC: peak, lower, upper, distance 265 0.19000E+01 0.60000E+01 0.78799E+00
ARIEXC: peak, lower, upper, distance 266 0.17000E+01 0.60000E+01 0.77666E+00
ARIEXC: peak, lower, upper, distance 1 0.20000E+01 0.52000E+01 0.84093E+00
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.30000E+01 0.86086E+00
ARIEXC: peak, lower, upper, distance 3 0.20000E+01 0.60000E+01 0.78522E+00
ARIEXC: peak, lower, upper, distance 4 0.11000E+01 0.60000E+01 0.74163E+00
ARIEXC: peak, lower, upper, distance 5 0.20000E+01 0.58000E+01 0.80092E+00
ARIEXC: peak, lower, upper, distance 6 0.20000E+01 0.60000E+01 0.75836E+00
ARIEXC: peak, lower, upper, distance 7 0.20000E+01 0.50000E+01 0.79339E+00
ARIEXC: peak, lower, upper, distance 8 0.19000E+01 0.60000E+01 0.76924E+00
ARIEXC: peak, lower, upper, distance 9 0.20000E+01 0.56000E+01 0.84113E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.60000E+01 0.75478E+00
ARIEXC: peak, lower, upper, distance 12 0.19000E+01 0.60000E+01 0.79254E+00
ARIEXC: peak, lower, upper, distance 13 0.18000E+01 0.36000E+01 0.83819E+00
ARIEXC: peak, lower, upper, distance 14 0.19000E+01 0.41000E+01 0.83509E+00
ARIEXC: peak, lower, upper, distance 16 0.18000E+01 0.60000E+01 0.78554E+00
ARIEXC: peak, lower, upper, distance 17 0.17000E+01 0.35000E+01 0.86924E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.60000E+01 0.77262E+00
ARIEXC: peak, lower, upper, distance 21 0.19000E+01 0.60000E+01 0.75890E+00
ARIEXC: peak, lower, upper, distance 24 0.19000E+01 0.49000E+01 0.80925E+00
ARIEXC: peak, lower, upper, distance 25 0.14000E+01 0.24000E+01 0.84472E+00
ARIEXC: peak, lower, upper, distance 29 0.16000E+01 0.30000E+01 0.84080E+00
ARIEXC: peak, lower, upper, distance 42 0.20000E+01 0.58000E+01 0.76960E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.81532E+00
ARIEXC: peak, lower, upper, distance 54 0.19000E+01 0.43000E+01 0.79310E+00
ARIEXC: peak, lower, upper, distance 56 0.20000E+01 0.60000E+01 0.77083E+00
ARIEXC: peak, lower, upper, distance 59 0.20000E+01 0.58000E+01 0.76655E+00
ARIEXC: peak, lower, upper, distance 60 0.20000E+01 0.58000E+01 0.76480E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.60000E+01 0.78311E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.46000E+01 0.81404E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.52000E+01 0.79813E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.33000E+01 0.86079E+00
ARIEXC: peak, lower, upper, distance 69 0.19000E+01 0.47000E+01 0.81575E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.60000E+01 0.79117E+00
ARIEXC: peak, lower, upper, distance 71 0.17000E+01 0.33000E+01 0.85680E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.60000E+01 0.78860E+00
ARIEXC: peak, lower, upper, distance 73 0.16000E+01 0.26000E+01 0.85712E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.52000E+01 0.81109E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.60000E+01 0.76288E+00
ARIEXC: peak, lower, upper, distance 77 0.16000E+01 0.28000E+01 0.86174E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.58000E+01 0.80133E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.56000E+01 0.79265E+00
ARIEXC: peak, lower, upper, distance 80 0.17000E+01 0.33000E+01 0.83409E+00
ARIEXC: peak, lower, upper, distance 82 0.20000E+01 0.50000E+01 0.79295E+00
ARIEXC: peak, lower, upper, distance 83 0.19000E+01 0.60000E+01 0.73025E+00
ARIEXC: peak, lower, upper, distance 84 0.17000E+01 0.35000E+01 0.86179E+00
ARIEXC: peak, lower, upper, distance 85 0.19000E+01 0.41000E+01 0.84412E+00
ARIEXC: peak, lower, upper, distance 86 0.20000E+01 0.54000E+01 0.80877E+00
ARIEXC: peak, lower, upper, distance 89 0.20000E+01 0.54000E+01 0.77743E+00
ARIEXC: peak, lower, upper, distance 90 0.18000E+01 0.60000E+01 0.76749E+00
ARIEXC: peak, lower, upper, distance 91 0.18000E+01 0.40000E+01 0.84645E+00
ARIEXC: peak, lower, upper, distance 93 0.19000E+01 0.39000E+01 0.85418E+00
ARIEXC: peak, lower, upper, distance 95 0.19000E+01 0.39000E+01 0.83184E+00
ARIEXC: peak, lower, upper, distance 96 0.18000E+01 0.60000E+01 0.74755E+00
ARIEXC: peak, lower, upper, distance 97 0.20000E+01 0.60000E+01 0.81577E+00
ARIEXC: peak, lower, upper, distance 98 0.17000E+01 0.33000E+01 0.84765E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.45000E+01 0.79933E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.45000E+01 0.80891E+00
ARIEXC: peak, lower, upper, distance 102 0.18000E+01 0.38000E+01 0.82410E+00
ARIEXC: peak, lower, upper, distance 103 0.19000E+01 0.60000E+01 0.76326E+00
ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.46000E+01 0.85428E+00
ARIEXC: peak, lower, upper, distance 105 0.20000E+01 0.60000E+01 0.82484E+00
ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.43000E+01 0.85604E+00
ARIEXC: peak, lower, upper, distance 107 0.18000E+01 0.40000E+01 0.80799E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.74147E+00
ARIEXC: peak, lower, upper, distance 111 0.20000E+01 0.60000E+01 0.78665E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.60000E+01 0.83369E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.54000E+01 0.82994E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.60000E+01 0.78514E+00
ARIEXC: peak, lower, upper, distance 115 0.18000E+01 0.40000E+01 0.86093E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.50000E+01 0.78819E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.75844E+00
COUNTV: 839 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_11.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HG1 ) OR ( segid " " and resid 3 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HD1 ) OR ( segid " " and resid 3 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 4 and name HB1 ) OR ( segid " " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HG1 ) OR ( segid " " and resid 5 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HD1 ) OR ( segid " " and resid 5 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HB1 ) OR ( segid " " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HG1 ) OR ( segid " " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH21) OR ( segid " " and resid 13 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 17 and name HD11) OR ( segid " " and resid 17 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HH21) OR ( segid " " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 24 and name HD21) OR ( segid " " and resid 24 and name HD22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HG1 ) OR ( segid " " and resid 26 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH21) OR ( segid " " and resid 28 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HD1 ) OR ( segid " " and resid 33 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HE1 ) OR ( segid " " and resid 33 and name HE2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH11) OR ( segid " " and resid 34 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH21) OR ( segid " " and resid 34 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 36 and name HB1 ) OR ( segid " " and resid 36 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 4.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww1_1.pdb" (string)
CNSsolve> display $file
PREVIT:ww1_1.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_1.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_1.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 224.675, 1.7402, 18.9619, 1.51941, 168.641, 28.5406, 0, 4.44129, 0.830657, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.656741E-03,0.330032,0.169311,41.3526,9.938074E-03,0.493429,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:02-Mar-2010 13:57:53 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 3.747 11.526 -6.953 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 3.474 13.207 -6.521 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww1_1.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_1.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HD1 ) OR ( segid " " and resid 3 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HD1 ) OR ( segid " " and resid 5 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HB1 ) OR ( segid " " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HG1 ) OR ( segid " " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HD1 ) OR ( segid " " and resid 7 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HD1 ) OR ( segid " " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HB1 ) OR ( segid " " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HG1 ) OR ( segid " " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH21) OR ( segid " " and resid 13 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 16 and name HG11) OR ( segid " " and resid 16 and name HG21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 17 and name HD11) OR ( segid " " and resid 17 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 24 and name HD21) OR ( segid " " and resid 24 and name HD22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HG1 ) OR ( segid " " and resid 26 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 27 and name HB1 ) OR ( segid " " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HB1 ) OR ( segid " " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HD1 ) OR ( segid " " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH11) OR ( segid " " and resid 28 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH21) OR ( segid " " and resid 28 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 31 and name HG1 ) OR ( segid " " and resid 31 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HG1 ) OR ( segid " " and resid 33 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HE1 ) OR ( segid " " and resid 33 and name HE2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH21) OR ( segid " " and resid 34 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 36 and name HB1 ) OR ( segid " " and resid 36 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 269
AMBVAC: read in 990 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.36000E+01 0.86762E+00
ARIEXC: peak, lower, upper, distance 3 0.20000E+01 0.48000E+01 0.86705E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.45000E+01 0.84059E+00
ARIEXC: peak, lower, upper, distance 5 0.19000E+01 0.47000E+01 0.83150E+00
ARIEXC: peak, lower, upper, distance 6 0.18000E+01 0.36000E+01 0.86349E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.53000E+01 0.80868E+00
ARIEXC: peak, lower, upper, distance 8 0.19000E+01 0.43000E+01 0.82985E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.54000E+01 0.75410E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.58000E+01 0.84019E+00
ARIEXC: peak, lower, upper, distance 14 0.19000E+01 0.41000E+01 0.86726E+00
ARIEXC: peak, lower, upper, distance 15 0.18000E+01 0.36000E+01 0.86630E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.45000E+01 0.83215E+00
ARIEXC: peak, lower, upper, distance 17 0.19000E+01 0.60000E+01 0.84629E+00
ARIEXC: peak, lower, upper, distance 21 0.13000E+01 0.22000E+01 0.91034E+00
ARIEXC: peak, lower, upper, distance 23 0.13000E+01 0.60000E+01 0.89161E+00
ARIEXC: peak, lower, upper, distance 24 0.20000E+01 0.60000E+01 0.81487E+00
ARIEXC: peak, lower, upper, distance 26 0.15000E+01 0.27000E+01 0.87595E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.43000E+01 0.83210E+00
ARIEXC: peak, lower, upper, distance 29 0.16000E+01 0.30000E+01 0.85448E+00
ARIEXC: peak, lower, upper, distance 30 0.18000E+01 0.38000E+01 0.80604E+00
ARIEXC: peak, lower, upper, distance 31 0.18000E+01 0.36000E+01 0.86933E+00
ARIEXC: peak, lower, upper, distance 33 0.18000E+01 0.60000E+01 0.75422E+00
ARIEXC: peak, lower, upper, distance 34 0.19000E+01 0.49000E+01 0.80809E+00
ARIEXC: peak, lower, upper, distance 35 0.19000E+01 0.60000E+01 0.78043E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.41000E+01 0.84165E+00
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ARIEXC: peak, lower, upper, distance 176 0.16000E+01 0.26000E+01 0.87851E+00
ARIEXC: peak, lower, upper, distance 177 0.18000E+01 0.40000E+01 0.83615E+00
ARIEXC: peak, lower, upper, distance 179 0.18000E+01 0.36000E+01 0.84600E+00
ARIEXC: peak, lower, upper, distance 180 0.20000E+01 0.60000E+01 0.79502E+00
ARIEXC: peak, lower, upper, distance 181 0.18000E+01 0.60000E+01 0.76158E+00
ARIEXC: peak, lower, upper, distance 182 0.18000E+01 0.38000E+01 0.83804E+00
ARIEXC: peak, lower, upper, distance 183 0.19000E+01 0.39000E+01 0.85528E+00
ARIEXC: peak, lower, upper, distance 184 0.18000E+01 0.34000E+01 0.87586E+00
ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.50000E+01 0.83822E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.54000E+01 0.80748E+00
ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.34000E+01 0.85358E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.60000E+01 0.84822E+00
ARIEXC: peak, lower, upper, distance 189 0.19000E+01 0.60000E+01 0.80361E+00
ARIEXC: peak, lower, upper, distance 190 0.20000E+01 0.52000E+01 0.81677E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.39000E+01 0.83734E+00
ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.40000E+01 0.81791E+00
ARIEXC: peak, lower, upper, distance 196 0.19000E+01 0.43000E+01 0.83546E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.60000E+01 0.80861E+00
ARIEXC: peak, lower, upper, distance 198 0.19000E+01 0.45000E+01 0.85435E+00
ARIEXC: peak, lower, upper, distance 199 0.19000E+01 0.43000E+01 0.83733E+00
ARIEXC: peak, lower, upper, distance 200 0.20000E+01 0.54000E+01 0.87071E+00
ARIEXC: peak, lower, upper, distance 201 0.20000E+01 0.56000E+01 0.81682E+00
ARIEXC: peak, lower, upper, distance 202 0.19000E+01 0.43000E+01 0.83375E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.56000E+01 0.82768E+00
ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.56000E+01 0.80003E+00
ARIEXC: peak, lower, upper, distance 205 0.16000E+01 0.28000E+01 0.87029E+00
ARIEXC: peak, lower, upper, distance 206 0.19000E+01 0.60000E+01 0.76932E+00
ARIEXC: peak, lower, upper, distance 207 0.20000E+01 0.60000E+01 0.76348E+00
ARIEXC: peak, lower, upper, distance 208 0.20000E+01 0.46000E+01 0.83061E+00
ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.47000E+01 0.83106E+00
ARIEXC: peak, lower, upper, distance 211 0.19000E+01 0.41000E+01 0.83601E+00
ARIEXC: peak, lower, upper, distance 212 0.18000E+01 0.34000E+01 0.84169E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.60000E+01 0.80128E+00
ARIEXC: peak, lower, upper, distance 214 0.20000E+01 0.60000E+01 0.77546E+00
ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.50000E+01 0.86628E+00
ARIEXC: peak, lower, upper, distance 216 0.19000E+01 0.60000E+01 0.77720E+00
ARIEXC: peak, lower, upper, distance 217 0.19000E+01 0.60000E+01 0.77670E+00
ARIEXC: peak, lower, upper, distance 218 0.20000E+01 0.46000E+01 0.83568E+00
ARIEXC: peak, lower, upper, distance 219 0.16000E+01 0.30000E+01 0.87201E+00
ARIEXC: peak, lower, upper, distance 220 0.20000E+01 0.48000E+01 0.80524E+00
ARIEXC: peak, lower, upper, distance 221 0.19000E+01 0.43000E+01 0.85261E+00
ARIEXC: peak, lower, upper, distance 222 0.19000E+01 0.47000E+01 0.81356E+00
ARIEXC: peak, lower, upper, distance 224 0.17000E+01 0.33000E+01 0.86429E+00
ARIEXC: peak, lower, upper, distance 225 0.19000E+01 0.47000E+01 0.86607E+00
ARIEXC: peak, lower, upper, distance 226 0.19000E+01 0.60000E+01 0.76820E+00
ARIEXC: peak, lower, upper, distance 227 0.19000E+01 0.47000E+01 0.81741E+00
ARIEXC: peak, lower, upper, distance 228 0.20000E+01 0.60000E+01 0.78954E+00
ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.41000E+01 0.84107E+00
ARIEXC: peak, lower, upper, distance 231 0.19000E+01 0.51000E+01 0.85725E+00
ARIEXC: peak, lower, upper, distance 232 0.20000E+01 0.52000E+01 0.80770E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.60000E+01 0.78504E+00
ARIEXC: peak, lower, upper, distance 234 0.19000E+01 0.60000E+01 0.82288E+00
ARIEXC: peak, lower, upper, distance 237 0.17000E+01 0.35000E+01 0.85377E+00
ARIEXC: peak, lower, upper, distance 238 0.17000E+01 0.60000E+01 0.75848E+00
ARIEXC: peak, lower, upper, distance 239 0.18000E+01 0.36000E+01 0.83649E+00
ARIEXC: peak, lower, upper, distance 240 0.20000E+01 0.50000E+01 0.84097E+00
ARIEXC: peak, lower, upper, distance 241 0.19000E+01 0.43000E+01 0.79877E+00
ARIEXC: peak, lower, upper, distance 242 0.17000E+01 0.33000E+01 0.82759E+00
ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.78845E+00
ARIEXC: peak, lower, upper, distance 245 0.19000E+01 0.49000E+01 0.88192E+00
ARIEXC: peak, lower, upper, distance 246 0.17000E+01 0.31000E+01 0.84897E+00
ARIEXC: peak, lower, upper, distance 247 0.18000E+01 0.60000E+01 0.77035E+00
ARIEXC: peak, lower, upper, distance 248 0.19000E+01 0.47000E+01 0.83722E+00
ARIEXC: peak, lower, upper, distance 250 0.18000E+01 0.36000E+01 0.85704E+00
ARIEXC: peak, lower, upper, distance 252 0.19000E+01 0.60000E+01 0.82391E+00
ARIEXC: peak, lower, upper, distance 253 0.15000E+01 0.27000E+01 0.87801E+00
ARIEXC: peak, lower, upper, distance 255 0.19000E+01 0.45000E+01 0.82117E+00
ARIEXC: peak, lower, upper, distance 256 0.20000E+01 0.50000E+01 0.79665E+00
ARIEXC: peak, lower, upper, distance 257 0.18000E+01 0.34000E+01 0.84019E+00
ARIEXC: peak, lower, upper, distance 258 0.20000E+01 0.58000E+01 0.79298E+00
ARIEXC: peak, lower, upper, distance 259 0.20000E+01 0.56000E+01 0.89161E+00
ARIEXC: peak, lower, upper, distance 260 0.19000E+01 0.43000E+01 0.84629E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.38000E+01 0.84059E+00
ARIEXC: peak, lower, upper, distance 264 0.18000E+01 0.36000E+01 0.82985E+00
ARIEXC: peak, lower, upper, distance 265 0.19000E+01 0.60000E+01 0.78675E+00
ARIEXC: peak, lower, upper, distance 266 0.17000E+01 0.60000E+01 0.78157E+00
ARIEXC: peak, lower, upper, distance 1 0.20000E+01 0.52000E+01 0.84102E+00
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.30000E+01 0.86105E+00
ARIEXC: peak, lower, upper, distance 3 0.20000E+01 0.60000E+01 0.78532E+00
ARIEXC: peak, lower, upper, distance 4 0.11000E+01 0.60000E+01 0.74117E+00
ARIEXC: peak, lower, upper, distance 5 0.20000E+01 0.58000E+01 0.80480E+00
ARIEXC: peak, lower, upper, distance 6 0.20000E+01 0.60000E+01 0.75272E+00
ARIEXC: peak, lower, upper, distance 7 0.20000E+01 0.50000E+01 0.78510E+00
ARIEXC: peak, lower, upper, distance 8 0.19000E+01 0.60000E+01 0.76946E+00
ARIEXC: peak, lower, upper, distance 9 0.20000E+01 0.56000E+01 0.84119E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.60000E+01 0.74876E+00
ARIEXC: peak, lower, upper, distance 12 0.19000E+01 0.60000E+01 0.77845E+00
ARIEXC: peak, lower, upper, distance 13 0.18000E+01 0.36000E+01 0.84728E+00
ARIEXC: peak, lower, upper, distance 14 0.19000E+01 0.41000E+01 0.80146E+00
ARIEXC: peak, lower, upper, distance 16 0.18000E+01 0.60000E+01 0.81293E+00
ARIEXC: peak, lower, upper, distance 17 0.17000E+01 0.35000E+01 0.86012E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.60000E+01 0.76606E+00
ARIEXC: peak, lower, upper, distance 21 0.19000E+01 0.60000E+01 0.77387E+00
ARIEXC: peak, lower, upper, distance 24 0.19000E+01 0.49000E+01 0.80675E+00
ARIEXC: peak, lower, upper, distance 25 0.14000E+01 0.24000E+01 0.84469E+00
ARIEXC: peak, lower, upper, distance 29 0.16000E+01 0.30000E+01 0.83905E+00
ARIEXC: peak, lower, upper, distance 42 0.20000E+01 0.58000E+01 0.78688E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.75498E+00
ARIEXC: peak, lower, upper, distance 54 0.19000E+01 0.43000E+01 0.79877E+00
ARIEXC: peak, lower, upper, distance 56 0.20000E+01 0.60000E+01 0.76651E+00
ARIEXC: peak, lower, upper, distance 59 0.20000E+01 0.58000E+01 0.76656E+00
ARIEXC: peak, lower, upper, distance 60 0.20000E+01 0.58000E+01 0.76460E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.60000E+01 0.77369E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.46000E+01 0.79786E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.52000E+01 0.78482E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.33000E+01 0.86057E+00
ARIEXC: peak, lower, upper, distance 69 0.19000E+01 0.47000E+01 0.81679E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.60000E+01 0.79092E+00
ARIEXC: peak, lower, upper, distance 71 0.17000E+01 0.33000E+01 0.85999E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.60000E+01 0.81327E+00
ARIEXC: peak, lower, upper, distance 73 0.16000E+01 0.26000E+01 0.85649E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.52000E+01 0.80740E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.60000E+01 0.75970E+00
ARIEXC: peak, lower, upper, distance 77 0.16000E+01 0.28000E+01 0.86177E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.58000E+01 0.78718E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.56000E+01 0.77875E+00
ARIEXC: peak, lower, upper, distance 80 0.17000E+01 0.33000E+01 0.82582E+00
ARIEXC: peak, lower, upper, distance 82 0.20000E+01 0.50000E+01 0.83555E+00
ARIEXC: peak, lower, upper, distance 83 0.19000E+01 0.60000E+01 0.72909E+00
ARIEXC: peak, lower, upper, distance 84 0.17000E+01 0.35000E+01 0.86171E+00
ARIEXC: peak, lower, upper, distance 85 0.19000E+01 0.41000E+01 0.84165E+00
ARIEXC: peak, lower, upper, distance 86 0.20000E+01 0.54000E+01 0.80809E+00
ARIEXC: peak, lower, upper, distance 89 0.20000E+01 0.54000E+01 0.77828E+00
ARIEXC: peak, lower, upper, distance 90 0.18000E+01 0.60000E+01 0.79540E+00
ARIEXC: peak, lower, upper, distance 91 0.18000E+01 0.40000E+01 0.89708E+00
ARIEXC: peak, lower, upper, distance 93 0.19000E+01 0.39000E+01 0.85424E+00
ARIEXC: peak, lower, upper, distance 95 0.19000E+01 0.39000E+01 0.82767E+00
ARIEXC: peak, lower, upper, distance 96 0.18000E+01 0.60000E+01 0.74708E+00
ARIEXC: peak, lower, upper, distance 97 0.20000E+01 0.60000E+01 0.75724E+00
ARIEXC: peak, lower, upper, distance 98 0.17000E+01 0.33000E+01 0.84848E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.45000E+01 0.79971E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.45000E+01 0.90111E+00
ARIEXC: peak, lower, upper, distance 102 0.18000E+01 0.38000E+01 0.78271E+00
ARIEXC: peak, lower, upper, distance 103 0.19000E+01 0.60000E+01 0.77638E+00
ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.46000E+01 0.85426E+00
ARIEXC: peak, lower, upper, distance 105 0.20000E+01 0.60000E+01 0.82439E+00
ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.43000E+01 0.85612E+00
ARIEXC: peak, lower, upper, distance 107 0.18000E+01 0.40000E+01 0.80788E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.74126E+00
ARIEXC: peak, lower, upper, distance 111 0.20000E+01 0.60000E+01 0.78664E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.60000E+01 0.83403E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.54000E+01 0.83745E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.60000E+01 0.78506E+00
ARIEXC: peak, lower, upper, distance 115 0.18000E+01 0.40000E+01 0.86087E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.50000E+01 0.78043E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.75422E+00
COUNTV: 839 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_1.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HD1 ) OR ( segid " " and resid 3 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HD1 ) OR ( segid " " and resid 5 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HB1 ) OR ( segid " " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HG1 ) OR ( segid " " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HD1 ) OR ( segid " " and resid 7 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HD1 ) OR ( segid " " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HB1 ) OR ( segid " " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HG1 ) OR ( segid " " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH21) OR ( segid " " and resid 13 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 16 and name HG11) OR ( segid " " and resid 16 and name HG21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 17 and name HD11) OR ( segid " " and resid 17 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 24 and name HD21) OR ( segid " " and resid 24 and name HD22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HG1 ) OR ( segid " " and resid 26 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 27 and name HB1 ) OR ( segid " " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HB1 ) OR ( segid " " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HD1 ) OR ( segid " " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH11) OR ( segid " " and resid 28 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH21) OR ( segid " " and resid 28 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 31 and name HG1 ) OR ( segid " " and resid 31 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HG1 ) OR ( segid " " and resid 33 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HE1 ) OR ( segid " " and resid 33 and name HE2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH21) OR ( segid " " and resid 34 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 36 and name HB1 ) OR ( segid " " and resid 36 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 5.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww1_10.pdb" (string)
CNSsolve> display $file
PREVIT:ww1_10.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_10.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_10.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 226.487, 1.87728, 17.8801, 2.31948, 170.302, 28.7336, 0, 4.83372, 0.540974, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.720759E-03,0.320479,0.209191,41.1927,1.035302E-02,0.3982,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:02-Mar-2010 14:03:12 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 12.989 -15.509 2.053 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 13.200 -14.837 3.663 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww1_10.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_10.float opened.
ARIA> REVE ((segid " " and resid 3 and name HG1 ) OR ( segid " " and resid 3 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HB1 ) OR ( segid " " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HB1 ) OR ( segid " " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HG1 ) OR ( segid " " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HD1 ) OR ( segid " " and resid 7 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HB1 ) OR ( segid " " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HD1 ) OR ( segid " " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 11 and name HB1 ) OR ( segid " " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH11) OR ( segid " " and resid 13 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 15 and name HB1 ) OR ( segid " " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 17 and name HD11) OR ( segid " " and resid 17 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HB1 ) OR ( segid " " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 24 and name HD21) OR ( segid " " and resid 24 and name HD22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 27 and name HB1 ) OR ( segid " " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH21) OR ( segid " " and resid 28 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HG1 ) OR ( segid " " and resid 33 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HE1 ) OR ( segid " " and resid 33 and name HE2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH11) OR ( segid " " and resid 34 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH21) OR ( segid " " and resid 34 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 269
AMBVAC: read in 990 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.36000E+01 0.87611E+00
ARIEXC: peak, lower, upper, distance 3 0.20000E+01 0.48000E+01 0.86686E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.45000E+01 0.83805E+00
ARIEXC: peak, lower, upper, distance 5 0.19000E+01 0.47000E+01 0.83144E+00
ARIEXC: peak, lower, upper, distance 6 0.18000E+01 0.36000E+01 0.85942E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.53000E+01 0.81683E+00
ARIEXC: peak, lower, upper, distance 8 0.19000E+01 0.43000E+01 0.83302E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.54000E+01 0.75779E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.58000E+01 0.84003E+00
ARIEXC: peak, lower, upper, distance 14 0.19000E+01 0.41000E+01 0.86816E+00
ARIEXC: peak, lower, upper, distance 15 0.18000E+01 0.36000E+01 0.86337E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.45000E+01 0.85964E+00
ARIEXC: peak, lower, upper, distance 17 0.19000E+01 0.60000E+01 0.80752E+00
ARIEXC: peak, lower, upper, distance 21 0.13000E+01 0.22000E+01 0.91034E+00
ARIEXC: peak, lower, upper, distance 23 0.13000E+01 0.60000E+01 0.89402E+00
ARIEXC: peak, lower, upper, distance 24 0.20000E+01 0.60000E+01 0.80384E+00
ARIEXC: peak, lower, upper, distance 26 0.15000E+01 0.27000E+01 0.88160E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.43000E+01 0.86107E+00
ARIEXC: peak, lower, upper, distance 29 0.16000E+01 0.30000E+01 0.86242E+00
ARIEXC: peak, lower, upper, distance 30 0.18000E+01 0.38000E+01 0.80243E+00
ARIEXC: peak, lower, upper, distance 31 0.18000E+01 0.36000E+01 0.84577E+00
ARIEXC: peak, lower, upper, distance 33 0.18000E+01 0.60000E+01 0.83346E+00
ARIEXC: peak, lower, upper, distance 34 0.19000E+01 0.49000E+01 0.84534E+00
ARIEXC: peak, lower, upper, distance 35 0.19000E+01 0.60000E+01 0.78402E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.41000E+01 0.78082E+00
ARIEXC: peak, lower, upper, distance 43 0.13000E+01 0.22000E+01 0.91066E+00
ARIEXC: peak, lower, upper, distance 44 0.16000E+01 0.30000E+01 0.86375E+00
ARIEXC: peak, lower, upper, distance 45 0.17000E+01 0.33000E+01 0.86084E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.43000E+01 0.82309E+00
ARIEXC: peak, lower, upper, distance 48 0.20000E+01 0.60000E+01 0.76175E+00
ARIEXC: peak, lower, upper, distance 52 0.18000E+01 0.34000E+01 0.86204E+00
ARIEXC: peak, lower, upper, distance 54 0.19000E+01 0.41000E+01 0.80472E+00
ARIEXC: peak, lower, upper, distance 55 0.20000E+01 0.46000E+01 0.80413E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.51000E+01 0.81753E+00
ARIEXC: peak, lower, upper, distance 59 0.17000E+01 0.31000E+01 0.83196E+00
ARIEXC: peak, lower, upper, distance 60 0.18000E+01 0.40000E+01 0.85795E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.60000E+01 0.83192E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.60000E+01 0.75015E+00
ARIEXC: peak, lower, upper, distance 63 0.20000E+01 0.58000E+01 0.78202E+00
ARIEXC: peak, lower, upper, distance 64 0.19000E+01 0.53000E+01 0.83579E+00
ARIEXC: peak, lower, upper, distance 65 0.16000E+01 0.28000E+01 0.84815E+00
ARIEXC: peak, lower, upper, distance 66 0.16000E+01 0.28000E+01 0.87218E+00
ARIEXC: peak, lower, upper, distance 67 0.19000E+01 0.41000E+01 0.87027E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.85296E+00
ARIEXC: peak, lower, upper, distance 69 0.19000E+01 0.60000E+01 0.78356E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.81187E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.60000E+01 0.80282E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.41000E+01 0.83147E+00
ARIEXC: peak, lower, upper, distance 76 0.20000E+01 0.52000E+01 0.88840E+00
ARIEXC: peak, lower, upper, distance 77 0.13000E+01 0.22000E+01 0.91094E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.48000E+01 0.84473E+00
ARIEXC: peak, lower, upper, distance 82 0.19000E+01 0.60000E+01 0.78609E+00
ARIEXC: peak, lower, upper, distance 86 0.19000E+01 0.60000E+01 0.76665E+00
ARIEXC: peak, lower, upper, distance 90 0.18000E+01 0.60000E+01 0.79532E+00
ARIEXC: peak, lower, upper, distance 91 0.19000E+01 0.60000E+01 0.83035E+00
ARIEXC: peak, lower, upper, distance 93 0.16000E+01 0.26000E+01 0.86935E+00
ARIEXC: peak, lower, upper, distance 95 0.11000E+01 0.60000E+01 0.77732E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.60000E+01 0.76805E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.80876E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.56000E+01 0.75150E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.41000E+01 0.80655E+00
ARIEXC: peak, lower, upper, distance 102 0.15000E+01 0.25000E+01 0.86902E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.60000E+01 0.79793E+00
ARIEXC: peak, lower, upper, distance 104 0.18000E+01 0.42000E+01 0.84707E+00
ARIEXC: peak, lower, upper, distance 105 0.19000E+01 0.53000E+01 0.80343E+00
ARIEXC: peak, lower, upper, distance 108 0.18000E+01 0.36000E+01 0.86013E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.79934E+00
ARIEXC: peak, lower, upper, distance 110 0.17000E+01 0.29000E+01 0.85478E+00
ARIEXC: peak, lower, upper, distance 112 0.20000E+01 0.60000E+01 0.79299E+00
ARIEXC: peak, lower, upper, distance 113 0.19000E+01 0.43000E+01 0.85545E+00
ARIEXC: peak, lower, upper, distance 114 0.20000E+01 0.58000E+01 0.77000E+00
ARIEXC: peak, lower, upper, distance 116 0.17000E+01 0.33000E+01 0.85479E+00
ARIEXC: peak, lower, upper, distance 117 0.17000E+01 0.35000E+01 0.84938E+00
ARIEXC: peak, lower, upper, distance 119 0.19000E+01 0.60000E+01 0.75465E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.31000E+01 0.85491E+00
ARIEXC: peak, lower, upper, distance 121 0.20000E+01 0.60000E+01 0.79430E+00
ARIEXC: peak, lower, upper, distance 122 0.19000E+01 0.60000E+01 0.84026E+00
ARIEXC: peak, lower, upper, distance 123 0.20000E+01 0.50000E+01 0.81488E+00
ARIEXC: peak, lower, upper, distance 124 0.17000E+01 0.33000E+01 0.85982E+00
ARIEXC: peak, lower, upper, distance 126 0.19000E+01 0.49000E+01 0.85618E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.43000E+01 0.83629E+00
ARIEXC: peak, lower, upper, distance 128 0.19000E+01 0.51000E+01 0.78627E+00
ARIEXC: peak, lower, upper, distance 129 0.19000E+01 0.43000E+01 0.79400E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.60000E+01 0.75833E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.45000E+01 0.85931E+00
ARIEXC: peak, lower, upper, distance 133 0.19000E+01 0.60000E+01 0.80809E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.48000E+01 0.81897E+00
ARIEXC: peak, lower, upper, distance 135 0.17000E+01 0.60000E+01 0.78435E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.39000E+01 0.83631E+00
ARIEXC: peak, lower, upper, distance 137 0.17000E+01 0.31000E+01 0.87237E+00
ARIEXC: peak, lower, upper, distance 140 0.20000E+01 0.52000E+01 0.81426E+00
ARIEXC: peak, lower, upper, distance 141 0.20000E+01 0.54000E+01 0.82868E+00
ARIEXC: peak, lower, upper, distance 143 0.13000E+01 0.22000E+01 0.91021E+00
ARIEXC: peak, lower, upper, distance 146 0.18000E+01 0.36000E+01 0.83487E+00
ARIEXC: peak, lower, upper, distance 148 0.14000E+01 0.60000E+01 0.76852E+00
ARIEXC: peak, lower, upper, distance 149 0.18000E+01 0.38000E+01 0.86285E+00
ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.81436E+00
ARIEXC: peak, lower, upper, distance 151 0.19000E+01 0.60000E+01 0.74820E+00
ARIEXC: peak, lower, upper, distance 153 0.19000E+01 0.60000E+01 0.76779E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.60000E+01 0.77029E+00
ARIEXC: peak, lower, upper, distance 155 0.15000E+01 0.25000E+01 0.87534E+00
ARIEXC: peak, lower, upper, distance 156 0.18000E+01 0.36000E+01 0.83718E+00
ARIEXC: peak, lower, upper, distance 157 0.19000E+01 0.43000E+01 0.83254E+00
ARIEXC: peak, lower, upper, distance 158 0.17000E+01 0.31000E+01 0.85212E+00
ARIEXC: peak, lower, upper, distance 160 0.20000E+01 0.58000E+01 0.80543E+00
ARIEXC: peak, lower, upper, distance 162 0.17000E+01 0.60000E+01 0.76347E+00
ARIEXC: peak, lower, upper, distance 164 0.19000E+01 0.60000E+01 0.78805E+00
ARIEXC: peak, lower, upper, distance 165 0.20000E+01 0.46000E+01 0.83286E+00
ARIEXC: peak, lower, upper, distance 166 0.20000E+01 0.50000E+01 0.80924E+00
ARIEXC: peak, lower, upper, distance 167 0.17000E+01 0.33000E+01 0.87118E+00
ARIEXC: peak, lower, upper, distance 168 0.19000E+01 0.39000E+01 0.84729E+00
ARIEXC: peak, lower, upper, distance 169 0.20000E+01 0.60000E+01 0.79922E+00
ARIEXC: peak, lower, upper, distance 170 0.18000E+01 0.60000E+01 0.76708E+00
ARIEXC: peak, lower, upper, distance 173 0.20000E+01 0.46000E+01 0.77164E+00
ARIEXC: peak, lower, upper, distance 174 0.20000E+01 0.52000E+01 0.77384E+00
ARIEXC: peak, lower, upper, distance 175 0.19000E+01 0.43000E+01 0.82024E+00
ARIEXC: peak, lower, upper, distance 177 0.20000E+01 0.52000E+01 0.82867E+00
ARIEXC: peak, lower, upper, distance 178 0.20000E+01 0.60000E+01 0.78032E+00
ARIEXC: peak, lower, upper, distance 180 0.19000E+01 0.45000E+01 0.83993E+00
ARIEXC: peak, lower, upper, distance 181 0.14000E+01 0.60000E+01 0.79804E+00
ARIEXC: peak, lower, upper, distance 183 0.20000E+01 0.60000E+01 0.84223E+00
ARIEXC: peak, lower, upper, distance 184 0.20000E+01 0.48000E+01 0.79800E+00
ARIEXC: peak, lower, upper, distance 185 0.18000E+01 0.60000E+01 0.83386E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.58000E+01 0.78983E+00
ARIEXC: peak, lower, upper, distance 188 0.20000E+01 0.60000E+01 0.75955E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.60000E+01 0.78854E+00
ARIEXC: peak, lower, upper, distance 190 0.19000E+01 0.60000E+01 0.79814E+00
ARIEXC: peak, lower, upper, distance 191 0.18000E+01 0.60000E+01 0.82565E+00
ARIEXC: peak, lower, upper, distance 193 0.17000E+01 0.33000E+01 0.83706E+00
ARIEXC: peak, lower, upper, distance 194 0.19000E+01 0.60000E+01 0.78924E+00
ARIEXC: peak, lower, upper, distance 195 0.17000E+01 0.60000E+01 0.81496E+00
ARIEXC: peak, lower, upper, distance 196 0.17000E+01 0.31000E+01 0.83164E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.60000E+01 0.77658E+00
ARIEXC: peak, lower, upper, distance 198 0.18000E+01 0.36000E+01 0.84166E+00
ARIEXC: peak, lower, upper, distance 199 0.15000E+01 0.23000E+01 0.87934E+00
ARIEXC: peak, lower, upper, distance 200 0.17000E+01 0.31000E+01 0.86220E+00
ARIEXC: peak, lower, upper, distance 201 0.19000E+01 0.60000E+01 0.78983E+00
ARIEXC: peak, lower, upper, distance 203 0.19000E+01 0.41000E+01 0.83463E+00
ARIEXC: peak, lower, upper, distance 205 0.20000E+01 0.52000E+01 0.79246E+00
ARIEXC: peak, lower, upper, distance 206 0.20000E+01 0.56000E+01 0.76625E+00
ARIEXC: peak, lower, upper, distance 208 0.20000E+01 0.60000E+01 0.77639E+00
ARIEXC: peak, lower, upper, distance 209 0.18000E+01 0.40000E+01 0.83223E+00
ARIEXC: peak, lower, upper, distance 212 0.19000E+01 0.41000E+01 0.85355E+00
ARIEXC: peak, lower, upper, distance 213 0.17000E+01 0.33000E+01 0.85524E+00
ARIEXC: peak, lower, upper, distance 214 0.18000E+01 0.40000E+01 0.83674E+00
ARIEXC: peak, lower, upper, distance 215 0.19000E+01 0.43000E+01 0.82181E+00
ARIEXC: peak, lower, upper, distance 216 0.19000E+01 0.47000E+01 0.79908E+00
ARIEXC: peak, lower, upper, distance 217 0.15000E+01 0.60000E+01 0.76854E+00
ARIEXC: peak, lower, upper, distance 219 0.17000E+01 0.31000E+01 0.85583E+00
ARIEXC: peak, lower, upper, distance 220 0.18000E+01 0.36000E+01 0.83188E+00
ARIEXC: peak, lower, upper, distance 221 0.19000E+01 0.49000E+01 0.79923E+00
ARIEXC: peak, lower, upper, distance 222 0.19000E+01 0.51000E+01 0.85401E+00
ARIEXC: peak, lower, upper, distance 223 0.19000E+01 0.49000E+01 0.79948E+00
ARIEXC: peak, lower, upper, distance 224 0.20000E+01 0.58000E+01 0.84397E+00
ARIEXC: peak, lower, upper, distance 226 0.20000E+01 0.52000E+01 0.80448E+00
ARIEXC: peak, lower, upper, distance 227 0.20000E+01 0.60000E+01 0.82068E+00
ARIEXC: peak, lower, upper, distance 230 0.20000E+01 0.56000E+01 0.86961E+00
ARIEXC: peak, lower, upper, distance 231 0.20000E+01 0.56000E+01 0.80840E+00
ARIEXC: peak, lower, upper, distance 232 0.13000E+01 0.22000E+01 0.91019E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.56000E+01 0.81482E+00
ARIEXC: peak, lower, upper, distance 237 0.19000E+01 0.60000E+01 0.78025E+00
ARIEXC: peak, lower, upper, distance 238 0.17000E+01 0.60000E+01 0.76716E+00
ARIEXC: peak, lower, upper, distance 239 0.19000E+01 0.60000E+01 0.77369E+00
ARIEXC: peak, lower, upper, distance 241 0.17000E+01 0.60000E+01 0.77320E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.80259E+00
ARIEXC: peak, lower, upper, distance 243 0.19000E+01 0.51000E+01 0.84434E+00
ARIEXC: peak, lower, upper, distance 244 0.18000E+01 0.34000E+01 0.85808E+00
ARIEXC: peak, lower, upper, distance 248 0.19000E+01 0.41000E+01 0.82343E+00
ARIEXC: peak, lower, upper, distance 249 0.19000E+01 0.39000E+01 0.87056E+00
ARIEXC: peak, lower, upper, distance 250 0.18000E+01 0.38000E+01 0.85478E+00
ARIEXC: peak, lower, upper, distance 251 0.18000E+01 0.38000E+01 0.86920E+00
ARIEXC: peak, lower, upper, distance 252 0.19000E+01 0.60000E+01 0.76343E+00
ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.80541E+00
ARIEXC: peak, lower, upper, distance 258 0.17000E+01 0.33000E+01 0.85814E+00
ARIEXC: peak, lower, upper, distance 259 0.17000E+01 0.31000E+01 0.83214E+00
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COUNTV: 839 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_10.float opened.
ARIA> REVE ((segid " " and resid 3 and name HG1 ) OR ( segid " " and resid 3 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HB1 ) OR ( segid " " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HB1 ) OR ( segid " " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HG1 ) OR ( segid " " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HD1 ) OR ( segid " " and resid 7 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HB1 ) OR ( segid " " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HD1 ) OR ( segid " " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 11 and name HB1 ) OR ( segid " " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH11) OR ( segid " " and resid 13 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 15 and name HB1 ) OR ( segid " " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 17 and name HD11) OR ( segid " " and resid 17 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HB1 ) OR ( segid " " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 24 and name HD21) OR ( segid " " and resid 24 and name HD22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 27 and name HB1 ) OR ( segid " " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH21) OR ( segid " " and resid 28 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HG1 ) OR ( segid " " and resid 33 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HE1 ) OR ( segid " " and resid 33 and name HE2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH11) OR ( segid " " and resid 34 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH21) OR ( segid " " and resid 34 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 6.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww1_6.pdb" (string)
CNSsolve> display $file
PREVIT:ww1_6.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_6.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_6.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 248.14, 2.50939, 19.5914, 3.12278, 178.822, 30.785, 0, 11.0822, 2.22776, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.98948E-03,0.335465,0.242727,41.6654,1.567955E-02,0.808068,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:02-Mar-2010 14:01:05 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 1.878 7.144 11.211 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 0.192 7.408 11.629 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww1_6.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_6.float opened.
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 4 and name HB1 ) OR ( segid " " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HB1 ) OR ( segid " " and resid 5 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HB1 ) OR ( segid " " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HG1 ) OR ( segid " " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HD1 ) OR ( segid " " and resid 7 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HB1 ) OR ( segid " " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HB1 ) OR ( segid " " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HG1 ) OR ( segid " " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH11) OR ( segid " " and resid 13 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH21) OR ( segid " " and resid 13 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 15 and name HB1 ) OR ( segid " " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 16 and name HG11) OR ( segid " " and resid 16 and name HG21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 17 and name HD11) OR ( segid " " and resid 17 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HB1 ) OR ( segid " " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HH21) OR ( segid " " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 24 and name HD21) OR ( segid " " and resid 24 and name HD22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HG1 ) OR ( segid " " and resid 26 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 27 and name HB1 ) OR ( segid " " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HD1 ) OR ( segid " " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH21) OR ( segid " " and resid 28 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HG1 ) OR ( segid " " and resid 33 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH11) OR ( segid " " and resid 34 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH21) OR ( segid " " and resid 34 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 36 and name HB1 ) OR ( segid " " and resid 36 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 269
AMBVAC: read in 990 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.36000E+01 0.84315E+00
ARIEXC: peak, lower, upper, distance 3 0.20000E+01 0.48000E+01 0.86404E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.45000E+01 0.83915E+00
ARIEXC: peak, lower, upper, distance 5 0.19000E+01 0.47000E+01 0.83148E+00
ARIEXC: peak, lower, upper, distance 6 0.18000E+01 0.36000E+01 0.85998E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.53000E+01 0.81402E+00
ARIEXC: peak, lower, upper, distance 8 0.19000E+01 0.43000E+01 0.83043E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.54000E+01 0.75566E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.58000E+01 0.83963E+00
ARIEXC: peak, lower, upper, distance 14 0.19000E+01 0.41000E+01 0.86792E+00
ARIEXC: peak, lower, upper, distance 15 0.18000E+01 0.36000E+01 0.86538E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.45000E+01 0.85719E+00
ARIEXC: peak, lower, upper, distance 17 0.19000E+01 0.60000E+01 0.80772E+00
ARIEXC: peak, lower, upper, distance 21 0.13000E+01 0.22000E+01 0.91038E+00
ARIEXC: peak, lower, upper, distance 23 0.13000E+01 0.60000E+01 0.89338E+00
ARIEXC: peak, lower, upper, distance 24 0.20000E+01 0.60000E+01 0.80256E+00
ARIEXC: peak, lower, upper, distance 26 0.15000E+01 0.27000E+01 0.87596E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.43000E+01 0.84786E+00
ARIEXC: peak, lower, upper, distance 29 0.16000E+01 0.30000E+01 0.87312E+00
ARIEXC: peak, lower, upper, distance 30 0.18000E+01 0.38000E+01 0.80014E+00
ARIEXC: peak, lower, upper, distance 31 0.18000E+01 0.36000E+01 0.87009E+00
ARIEXC: peak, lower, upper, distance 33 0.18000E+01 0.60000E+01 0.83936E+00
ARIEXC: peak, lower, upper, distance 34 0.19000E+01 0.49000E+01 0.79519E+00
ARIEXC: peak, lower, upper, distance 35 0.19000E+01 0.60000E+01 0.83419E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.41000E+01 0.79220E+00
ARIEXC: peak, lower, upper, distance 43 0.13000E+01 0.22000E+01 0.91067E+00
ARIEXC: peak, lower, upper, distance 44 0.16000E+01 0.30000E+01 0.87784E+00
ARIEXC: peak, lower, upper, distance 45 0.17000E+01 0.33000E+01 0.84285E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.43000E+01 0.78498E+00
ARIEXC: peak, lower, upper, distance 48 0.20000E+01 0.60000E+01 0.78672E+00
ARIEXC: peak, lower, upper, distance 52 0.18000E+01 0.34000E+01 0.85644E+00
ARIEXC: peak, lower, upper, distance 54 0.19000E+01 0.41000E+01 0.87126E+00
ARIEXC: peak, lower, upper, distance 55 0.20000E+01 0.46000E+01 0.83177E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.51000E+01 0.79118E+00
ARIEXC: peak, lower, upper, distance 59 0.17000E+01 0.31000E+01 0.86619E+00
ARIEXC: peak, lower, upper, distance 60 0.18000E+01 0.40000E+01 0.80429E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.60000E+01 0.85629E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.60000E+01 0.88173E+00
ARIEXC: peak, lower, upper, distance 63 0.20000E+01 0.58000E+01 0.80641E+00
ARIEXC: peak, lower, upper, distance 64 0.19000E+01 0.53000E+01 0.83800E+00
ARIEXC: peak, lower, upper, distance 65 0.16000E+01 0.28000E+01 0.85117E+00
ARIEXC: peak, lower, upper, distance 66 0.16000E+01 0.28000E+01 0.87652E+00
ARIEXC: peak, lower, upper, distance 67 0.19000E+01 0.41000E+01 0.83209E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.85643E+00
ARIEXC: peak, lower, upper, distance 69 0.19000E+01 0.60000E+01 0.86156E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.86714E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.60000E+01 0.80842E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.41000E+01 0.83278E+00
ARIEXC: peak, lower, upper, distance 76 0.20000E+01 0.52000E+01 0.87924E+00
ARIEXC: peak, lower, upper, distance 77 0.13000E+01 0.22000E+01 0.91071E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.48000E+01 0.84423E+00
ARIEXC: peak, lower, upper, distance 82 0.19000E+01 0.60000E+01 0.76535E+00
ARIEXC: peak, lower, upper, distance 86 0.19000E+01 0.60000E+01 0.76620E+00
ARIEXC: peak, lower, upper, distance 90 0.18000E+01 0.60000E+01 0.79381E+00
ARIEXC: peak, lower, upper, distance 91 0.19000E+01 0.60000E+01 0.82495E+00
ARIEXC: peak, lower, upper, distance 93 0.16000E+01 0.26000E+01 0.87056E+00
ARIEXC: peak, lower, upper, distance 95 0.11000E+01 0.60000E+01 0.84416E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.60000E+01 0.76647E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.82007E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.56000E+01 0.74810E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.41000E+01 0.80230E+00
ARIEXC: peak, lower, upper, distance 102 0.15000E+01 0.25000E+01 0.87007E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.60000E+01 0.79662E+00
ARIEXC: peak, lower, upper, distance 104 0.18000E+01 0.42000E+01 0.85323E+00
ARIEXC: peak, lower, upper, distance 105 0.19000E+01 0.53000E+01 0.80463E+00
ARIEXC: peak, lower, upper, distance 108 0.18000E+01 0.36000E+01 0.85795E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.82730E+00
ARIEXC: peak, lower, upper, distance 110 0.17000E+01 0.29000E+01 0.85485E+00
ARIEXC: peak, lower, upper, distance 112 0.20000E+01 0.60000E+01 0.79619E+00
ARIEXC: peak, lower, upper, distance 113 0.19000E+01 0.43000E+01 0.85655E+00
ARIEXC: peak, lower, upper, distance 114 0.20000E+01 0.58000E+01 0.78784E+00
ARIEXC: peak, lower, upper, distance 116 0.17000E+01 0.33000E+01 0.85480E+00
ARIEXC: peak, lower, upper, distance 117 0.17000E+01 0.35000E+01 0.84785E+00
ARIEXC: peak, lower, upper, distance 119 0.19000E+01 0.60000E+01 0.74783E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.31000E+01 0.85477E+00
ARIEXC: peak, lower, upper, distance 121 0.20000E+01 0.60000E+01 0.79233E+00
ARIEXC: peak, lower, upper, distance 122 0.19000E+01 0.60000E+01 0.84313E+00
ARIEXC: peak, lower, upper, distance 123 0.20000E+01 0.50000E+01 0.81529E+00
ARIEXC: peak, lower, upper, distance 124 0.17000E+01 0.33000E+01 0.83172E+00
ARIEXC: peak, lower, upper, distance 126 0.19000E+01 0.49000E+01 0.85550E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.43000E+01 0.83529E+00
ARIEXC: peak, lower, upper, distance 128 0.19000E+01 0.51000E+01 0.79361E+00
ARIEXC: peak, lower, upper, distance 129 0.19000E+01 0.43000E+01 0.80366E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.60000E+01 0.75908E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.45000E+01 0.80831E+00
ARIEXC: peak, lower, upper, distance 133 0.19000E+01 0.60000E+01 0.85910E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.48000E+01 0.82048E+00
ARIEXC: peak, lower, upper, distance 135 0.17000E+01 0.60000E+01 0.78461E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.39000E+01 0.83652E+00
ARIEXC: peak, lower, upper, distance 137 0.17000E+01 0.31000E+01 0.87249E+00
ARIEXC: peak, lower, upper, distance 140 0.20000E+01 0.52000E+01 0.82843E+00
ARIEXC: peak, lower, upper, distance 141 0.20000E+01 0.54000E+01 0.81425E+00
ARIEXC: peak, lower, upper, distance 143 0.13000E+01 0.22000E+01 0.91034E+00
ARIEXC: peak, lower, upper, distance 146 0.18000E+01 0.36000E+01 0.83430E+00
ARIEXC: peak, lower, upper, distance 148 0.14000E+01 0.60000E+01 0.76778E+00
ARIEXC: peak, lower, upper, distance 149 0.18000E+01 0.38000E+01 0.85867E+00
ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.81418E+00
ARIEXC: peak, lower, upper, distance 151 0.19000E+01 0.60000E+01 0.75171E+00
ARIEXC: peak, lower, upper, distance 153 0.19000E+01 0.60000E+01 0.76975E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.60000E+01 0.77592E+00
ARIEXC: peak, lower, upper, distance 155 0.15000E+01 0.25000E+01 0.87680E+00
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ARIEXC: peak, lower, upper, distance 3 0.20000E+01 0.60000E+01 0.78527E+00
ARIEXC: peak, lower, upper, distance 4 0.11000E+01 0.60000E+01 0.74107E+00
ARIEXC: peak, lower, upper, distance 5 0.20000E+01 0.58000E+01 0.79828E+00
ARIEXC: peak, lower, upper, distance 6 0.20000E+01 0.60000E+01 0.75983E+00
ARIEXC: peak, lower, upper, distance 7 0.20000E+01 0.50000E+01 0.79966E+00
ARIEXC: peak, lower, upper, distance 8 0.19000E+01 0.60000E+01 0.76548E+00
ARIEXC: peak, lower, upper, distance 9 0.20000E+01 0.56000E+01 0.84108E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.60000E+01 0.78928E+00
ARIEXC: peak, lower, upper, distance 12 0.19000E+01 0.60000E+01 0.80404E+00
ARIEXC: peak, lower, upper, distance 13 0.18000E+01 0.36000E+01 0.83575E+00
ARIEXC: peak, lower, upper, distance 14 0.19000E+01 0.41000E+01 0.84195E+00
ARIEXC: peak, lower, upper, distance 16 0.18000E+01 0.60000E+01 0.75749E+00
ARIEXC: peak, lower, upper, distance 17 0.17000E+01 0.35000E+01 0.88322E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.60000E+01 0.77258E+00
ARIEXC: peak, lower, upper, distance 21 0.19000E+01 0.60000E+01 0.79616E+00
ARIEXC: peak, lower, upper, distance 24 0.19000E+01 0.49000E+01 0.80690E+00
ARIEXC: peak, lower, upper, distance 25 0.14000E+01 0.24000E+01 0.84467E+00
ARIEXC: peak, lower, upper, distance 29 0.16000E+01 0.30000E+01 0.84069E+00
ARIEXC: peak, lower, upper, distance 42 0.20000E+01 0.58000E+01 0.78297E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.73281E+00
ARIEXC: peak, lower, upper, distance 54 0.19000E+01 0.43000E+01 0.78137E+00
ARIEXC: peak, lower, upper, distance 56 0.20000E+01 0.60000E+01 0.78093E+00
ARIEXC: peak, lower, upper, distance 59 0.20000E+01 0.58000E+01 0.76648E+00
ARIEXC: peak, lower, upper, distance 60 0.20000E+01 0.58000E+01 0.76472E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.60000E+01 0.78560E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.46000E+01 0.84142E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.52000E+01 0.81487E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.33000E+01 0.86043E+00
ARIEXC: peak, lower, upper, distance 69 0.19000E+01 0.47000E+01 0.82772E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.60000E+01 0.79037E+00
ARIEXC: peak, lower, upper, distance 71 0.17000E+01 0.33000E+01 0.83230E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.60000E+01 0.80303E+00
ARIEXC: peak, lower, upper, distance 73 0.16000E+01 0.26000E+01 0.85419E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.52000E+01 0.82096E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.60000E+01 0.76949E+00
ARIEXC: peak, lower, upper, distance 77 0.16000E+01 0.28000E+01 0.86175E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.58000E+01 0.79876E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.56000E+01 0.79889E+00
ARIEXC: peak, lower, upper, distance 80 0.17000E+01 0.33000E+01 0.83930E+00
ARIEXC: peak, lower, upper, distance 82 0.20000E+01 0.50000E+01 0.85989E+00
ARIEXC: peak, lower, upper, distance 83 0.19000E+01 0.60000E+01 0.74020E+00
ARIEXC: peak, lower, upper, distance 84 0.17000E+01 0.35000E+01 0.86160E+00
ARIEXC: peak, lower, upper, distance 85 0.19000E+01 0.41000E+01 0.79220E+00
ARIEXC: peak, lower, upper, distance 86 0.20000E+01 0.54000E+01 0.79519E+00
ARIEXC: peak, lower, upper, distance 89 0.20000E+01 0.54000E+01 0.78784E+00
ARIEXC: peak, lower, upper, distance 90 0.18000E+01 0.60000E+01 0.77349E+00
ARIEXC: peak, lower, upper, distance 91 0.18000E+01 0.40000E+01 0.89953E+00
ARIEXC: peak, lower, upper, distance 93 0.19000E+01 0.39000E+01 0.85393E+00
ARIEXC: peak, lower, upper, distance 95 0.19000E+01 0.39000E+01 0.82234E+00
ARIEXC: peak, lower, upper, distance 96 0.18000E+01 0.60000E+01 0.74344E+00
ARIEXC: peak, lower, upper, distance 97 0.20000E+01 0.60000E+01 0.75581E+00
ARIEXC: peak, lower, upper, distance 98 0.17000E+01 0.33000E+01 0.85021E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.45000E+01 0.80073E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.45000E+01 0.89952E+00
ARIEXC: peak, lower, upper, distance 102 0.18000E+01 0.38000E+01 0.80257E+00
ARIEXC: peak, lower, upper, distance 103 0.19000E+01 0.60000E+01 0.76938E+00
ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.46000E+01 0.85445E+00
ARIEXC: peak, lower, upper, distance 105 0.20000E+01 0.60000E+01 0.76767E+00
ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.43000E+01 0.84377E+00
ARIEXC: peak, lower, upper, distance 107 0.18000E+01 0.40000E+01 0.79875E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.73949E+00
ARIEXC: peak, lower, upper, distance 111 0.20000E+01 0.60000E+01 0.79343E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.60000E+01 0.86084E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.54000E+01 0.74815E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.60000E+01 0.78545E+00
ARIEXC: peak, lower, upper, distance 115 0.18000E+01 0.40000E+01 0.86090E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.50000E+01 0.83419E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.83936E+00
COUNTV: 839 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_6.float opened.
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 4 and name HB1 ) OR ( segid " " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HB1 ) OR ( segid " " and resid 5 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HB1 ) OR ( segid " " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HG1 ) OR ( segid " " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HD1 ) OR ( segid " " and resid 7 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HB1 ) OR ( segid " " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HB1 ) OR ( segid " " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HG1 ) OR ( segid " " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH11) OR ( segid " " and resid 13 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH21) OR ( segid " " and resid 13 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 15 and name HB1 ) OR ( segid " " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 16 and name HG11) OR ( segid " " and resid 16 and name HG21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 17 and name HD11) OR ( segid " " and resid 17 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HB1 ) OR ( segid " " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HH21) OR ( segid " " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 24 and name HD21) OR ( segid " " and resid 24 and name HD22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HG1 ) OR ( segid " " and resid 26 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 27 and name HB1 ) OR ( segid " " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HD1 ) OR ( segid " " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH21) OR ( segid " " and resid 28 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HG1 ) OR ( segid " " and resid 33 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH11) OR ( segid " " and resid 34 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH21) OR ( segid " " and resid 34 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 36 and name HB1 ) OR ( segid " " and resid 36 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 7.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww1_7.pdb" (string)
CNSsolve> display $file
PREVIT:ww1_7.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_7.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_7.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 248.999, 2.8282, 22.8529, 4.40326, 178.511, 30.4457, 0, 8.76748, 1.19066, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 2.112082E-03,0.362314,0.288227,41.4574,1.395202E-02,0.590756,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:02-Mar-2010 14:02:33 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -1.694 -11.915 -6.749 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 -1.376 -10.237 -6.336 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww1_7.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_7.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HD1 ) OR ( segid " " and resid 3 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 4 and name HB1 ) OR ( segid " " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HB1 ) OR ( segid " " and resid 5 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HG1 ) OR ( segid " " and resid 5 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HB1 ) OR ( segid " " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HG1 ) OR ( segid " " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HD1 ) OR ( segid " " and resid 7 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HD1 ) OR ( segid " " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH11) OR ( segid " " and resid 13 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH21) OR ( segid " " and resid 13 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 15 and name HB1 ) OR ( segid " " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 16 and name HG11) OR ( segid " " and resid 16 and name HG21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HB1 ) OR ( segid " " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH11) OR ( segid " " and resid 28 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HD1 ) OR ( segid " " and resid 33 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HE1 ) OR ( segid " " and resid 33 and name HE2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH21) OR ( segid " " and resid 34 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 36 and name HB1 ) OR ( segid " " and resid 36 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 39 and name HB1 ) OR ( segid " " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 269
AMBVAC: read in 990 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.36000E+01 0.84082E+00
ARIEXC: peak, lower, upper, distance 3 0.20000E+01 0.48000E+01 0.86058E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.45000E+01 0.83585E+00
ARIEXC: peak, lower, upper, distance 5 0.19000E+01 0.47000E+01 0.85895E+00
ARIEXC: peak, lower, upper, distance 6 0.18000E+01 0.36000E+01 0.86348E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.53000E+01 0.83413E+00
ARIEXC: peak, lower, upper, distance 8 0.19000E+01 0.43000E+01 0.80530E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.54000E+01 0.77222E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.58000E+01 0.83864E+00
ARIEXC: peak, lower, upper, distance 14 0.19000E+01 0.41000E+01 0.86652E+00
ARIEXC: peak, lower, upper, distance 15 0.18000E+01 0.36000E+01 0.86667E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.45000E+01 0.85543E+00
ARIEXC: peak, lower, upper, distance 17 0.19000E+01 0.60000E+01 0.80855E+00
ARIEXC: peak, lower, upper, distance 21 0.13000E+01 0.22000E+01 0.91023E+00
ARIEXC: peak, lower, upper, distance 23 0.13000E+01 0.60000E+01 0.85615E+00
ARIEXC: peak, lower, upper, distance 24 0.20000E+01 0.60000E+01 0.80408E+00
ARIEXC: peak, lower, upper, distance 26 0.15000E+01 0.27000E+01 0.86654E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.43000E+01 0.87507E+00
ARIEXC: peak, lower, upper, distance 29 0.16000E+01 0.30000E+01 0.84527E+00
ARIEXC: peak, lower, upper, distance 30 0.18000E+01 0.38000E+01 0.80451E+00
ARIEXC: peak, lower, upper, distance 31 0.18000E+01 0.36000E+01 0.81803E+00
ARIEXC: peak, lower, upper, distance 33 0.18000E+01 0.60000E+01 0.78805E+00
ARIEXC: peak, lower, upper, distance 34 0.19000E+01 0.49000E+01 0.83870E+00
ARIEXC: peak, lower, upper, distance 35 0.19000E+01 0.60000E+01 0.75670E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.41000E+01 0.77947E+00
ARIEXC: peak, lower, upper, distance 43 0.13000E+01 0.22000E+01 0.91111E+00
ARIEXC: peak, lower, upper, distance 44 0.16000E+01 0.30000E+01 0.85619E+00
ARIEXC: peak, lower, upper, distance 45 0.17000E+01 0.33000E+01 0.85701E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.43000E+01 0.89396E+00
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ARIEXC: peak, lower, upper, distance 181 0.18000E+01 0.60000E+01 0.77686E+00
ARIEXC: peak, lower, upper, distance 182 0.18000E+01 0.38000E+01 0.84992E+00
ARIEXC: peak, lower, upper, distance 183 0.19000E+01 0.39000E+01 0.85023E+00
ARIEXC: peak, lower, upper, distance 184 0.18000E+01 0.34000E+01 0.87330E+00
ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.50000E+01 0.83804E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.54000E+01 0.80806E+00
ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.34000E+01 0.84277E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.60000E+01 0.77643E+00
ARIEXC: peak, lower, upper, distance 189 0.19000E+01 0.60000E+01 0.78994E+00
ARIEXC: peak, lower, upper, distance 190 0.20000E+01 0.52000E+01 0.81104E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.39000E+01 0.84047E+00
ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.40000E+01 0.84246E+00
ARIEXC: peak, lower, upper, distance 196 0.19000E+01 0.43000E+01 0.83694E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.60000E+01 0.80891E+00
ARIEXC: peak, lower, upper, distance 198 0.19000E+01 0.45000E+01 0.80658E+00
ARIEXC: peak, lower, upper, distance 199 0.19000E+01 0.43000E+01 0.84230E+00
ARIEXC: peak, lower, upper, distance 200 0.20000E+01 0.54000E+01 0.87847E+00
ARIEXC: peak, lower, upper, distance 201 0.20000E+01 0.56000E+01 0.80717E+00
ARIEXC: peak, lower, upper, distance 202 0.19000E+01 0.43000E+01 0.84713E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.56000E+01 0.81751E+00
ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.56000E+01 0.80084E+00
ARIEXC: peak, lower, upper, distance 205 0.16000E+01 0.28000E+01 0.87141E+00
ARIEXC: peak, lower, upper, distance 206 0.19000E+01 0.60000E+01 0.87447E+00
ARIEXC: peak, lower, upper, distance 207 0.20000E+01 0.60000E+01 0.77270E+00
ARIEXC: peak, lower, upper, distance 208 0.20000E+01 0.46000E+01 0.81664E+00
ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.47000E+01 0.82268E+00
ARIEXC: peak, lower, upper, distance 211 0.19000E+01 0.41000E+01 0.83623E+00
ARIEXC: peak, lower, upper, distance 212 0.18000E+01 0.34000E+01 0.83423E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.60000E+01 0.79860E+00
ARIEXC: peak, lower, upper, distance 214 0.20000E+01 0.60000E+01 0.77561E+00
ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.50000E+01 0.86093E+00
ARIEXC: peak, lower, upper, distance 216 0.19000E+01 0.60000E+01 0.77808E+00
ARIEXC: peak, lower, upper, distance 217 0.19000E+01 0.60000E+01 0.77638E+00
ARIEXC: peak, lower, upper, distance 218 0.20000E+01 0.46000E+01 0.83508E+00
ARIEXC: peak, lower, upper, distance 219 0.16000E+01 0.30000E+01 0.87217E+00
ARIEXC: peak, lower, upper, distance 220 0.20000E+01 0.48000E+01 0.80225E+00
ARIEXC: peak, lower, upper, distance 221 0.19000E+01 0.43000E+01 0.85702E+00
ARIEXC: peak, lower, upper, distance 222 0.19000E+01 0.47000E+01 0.81326E+00
ARIEXC: peak, lower, upper, distance 224 0.17000E+01 0.33000E+01 0.86363E+00
ARIEXC: peak, lower, upper, distance 225 0.19000E+01 0.47000E+01 0.86335E+00
ARIEXC: peak, lower, upper, distance 226 0.19000E+01 0.60000E+01 0.77639E+00
ARIEXC: peak, lower, upper, distance 227 0.19000E+01 0.47000E+01 0.81267E+00
ARIEXC: peak, lower, upper, distance 228 0.20000E+01 0.60000E+01 0.78326E+00
ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.41000E+01 0.84043E+00
ARIEXC: peak, lower, upper, distance 231 0.19000E+01 0.51000E+01 0.87218E+00
ARIEXC: peak, lower, upper, distance 232 0.20000E+01 0.52000E+01 0.80963E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.60000E+01 0.79028E+00
ARIEXC: peak, lower, upper, distance 234 0.19000E+01 0.60000E+01 0.83891E+00
ARIEXC: peak, lower, upper, distance 237 0.17000E+01 0.35000E+01 0.85278E+00
ARIEXC: peak, lower, upper, distance 238 0.17000E+01 0.60000E+01 0.76422E+00
ARIEXC: peak, lower, upper, distance 239 0.18000E+01 0.36000E+01 0.83987E+00
ARIEXC: peak, lower, upper, distance 240 0.20000E+01 0.50000E+01 0.84843E+00
ARIEXC: peak, lower, upper, distance 241 0.19000E+01 0.43000E+01 0.81856E+00
ARIEXC: peak, lower, upper, distance 242 0.17000E+01 0.33000E+01 0.88704E+00
ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.78420E+00
ARIEXC: peak, lower, upper, distance 245 0.19000E+01 0.49000E+01 0.78176E+00
ARIEXC: peak, lower, upper, distance 246 0.17000E+01 0.31000E+01 0.86922E+00
ARIEXC: peak, lower, upper, distance 247 0.18000E+01 0.60000E+01 0.79152E+00
ARIEXC: peak, lower, upper, distance 248 0.19000E+01 0.47000E+01 0.83803E+00
ARIEXC: peak, lower, upper, distance 250 0.18000E+01 0.36000E+01 0.84501E+00
ARIEXC: peak, lower, upper, distance 252 0.19000E+01 0.60000E+01 0.77506E+00
ARIEXC: peak, lower, upper, distance 253 0.15000E+01 0.27000E+01 0.88130E+00
ARIEXC: peak, lower, upper, distance 255 0.19000E+01 0.45000E+01 0.80969E+00
ARIEXC: peak, lower, upper, distance 256 0.20000E+01 0.50000E+01 0.79846E+00
ARIEXC: peak, lower, upper, distance 257 0.18000E+01 0.34000E+01 0.83864E+00
ARIEXC: peak, lower, upper, distance 258 0.20000E+01 0.58000E+01 0.80452E+00
ARIEXC: peak, lower, upper, distance 259 0.20000E+01 0.56000E+01 0.85615E+00
ARIEXC: peak, lower, upper, distance 260 0.19000E+01 0.43000E+01 0.80855E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.38000E+01 0.83585E+00
ARIEXC: peak, lower, upper, distance 264 0.18000E+01 0.36000E+01 0.80530E+00
ARIEXC: peak, lower, upper, distance 265 0.19000E+01 0.60000E+01 0.77659E+00
ARIEXC: peak, lower, upper, distance 266 0.17000E+01 0.60000E+01 0.78760E+00
ARIEXC: peak, lower, upper, distance 1 0.20000E+01 0.52000E+01 0.84092E+00
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.30000E+01 0.86089E+00
ARIEXC: peak, lower, upper, distance 3 0.20000E+01 0.60000E+01 0.78533E+00
ARIEXC: peak, lower, upper, distance 4 0.11000E+01 0.60000E+01 0.74137E+00
ARIEXC: peak, lower, upper, distance 5 0.20000E+01 0.58000E+01 0.79067E+00
ARIEXC: peak, lower, upper, distance 6 0.20000E+01 0.60000E+01 0.74603E+00
ARIEXC: peak, lower, upper, distance 7 0.20000E+01 0.50000E+01 0.80423E+00
ARIEXC: peak, lower, upper, distance 8 0.19000E+01 0.60000E+01 0.75815E+00
ARIEXC: peak, lower, upper, distance 9 0.20000E+01 0.56000E+01 0.84140E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.60000E+01 0.74112E+00
ARIEXC: peak, lower, upper, distance 12 0.19000E+01 0.60000E+01 0.79926E+00
ARIEXC: peak, lower, upper, distance 13 0.18000E+01 0.36000E+01 0.83594E+00
ARIEXC: peak, lower, upper, distance 14 0.19000E+01 0.41000E+01 0.82741E+00
ARIEXC: peak, lower, upper, distance 16 0.18000E+01 0.60000E+01 0.78934E+00
ARIEXC: peak, lower, upper, distance 17 0.17000E+01 0.35000E+01 0.85510E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.60000E+01 0.76732E+00
ARIEXC: peak, lower, upper, distance 21 0.19000E+01 0.60000E+01 0.77434E+00
ARIEXC: peak, lower, upper, distance 24 0.19000E+01 0.49000E+01 0.81305E+00
ARIEXC: peak, lower, upper, distance 25 0.14000E+01 0.24000E+01 0.84467E+00
ARIEXC: peak, lower, upper, distance 29 0.16000E+01 0.30000E+01 0.84530E+00
ARIEXC: peak, lower, upper, distance 42 0.20000E+01 0.58000E+01 0.80789E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.74925E+00
ARIEXC: peak, lower, upper, distance 54 0.19000E+01 0.43000E+01 0.79738E+00
ARIEXC: peak, lower, upper, distance 56 0.20000E+01 0.60000E+01 0.77124E+00
ARIEXC: peak, lower, upper, distance 59 0.20000E+01 0.58000E+01 0.76611E+00
ARIEXC: peak, lower, upper, distance 60 0.20000E+01 0.58000E+01 0.76539E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.60000E+01 0.76261E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.46000E+01 0.81107E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.52000E+01 0.79012E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.33000E+01 0.86073E+00
ARIEXC: peak, lower, upper, distance 69 0.19000E+01 0.47000E+01 0.82061E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.60000E+01 0.79080E+00
ARIEXC: peak, lower, upper, distance 71 0.17000E+01 0.33000E+01 0.85184E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.60000E+01 0.78824E+00
ARIEXC: peak, lower, upper, distance 73 0.16000E+01 0.26000E+01 0.85599E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.52000E+01 0.80612E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.60000E+01 0.75742E+00
ARIEXC: peak, lower, upper, distance 77 0.16000E+01 0.28000E+01 0.86187E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.58000E+01 0.79240E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.56000E+01 0.78447E+00
ARIEXC: peak, lower, upper, distance 80 0.17000E+01 0.33000E+01 0.83039E+00
ARIEXC: peak, lower, upper, distance 82 0.20000E+01 0.50000E+01 0.79005E+00
ARIEXC: peak, lower, upper, distance 83 0.19000E+01 0.60000E+01 0.72858E+00
ARIEXC: peak, lower, upper, distance 84 0.17000E+01 0.35000E+01 0.86194E+00
ARIEXC: peak, lower, upper, distance 85 0.19000E+01 0.41000E+01 0.77947E+00
ARIEXC: peak, lower, upper, distance 86 0.20000E+01 0.54000E+01 0.83870E+00
ARIEXC: peak, lower, upper, distance 89 0.20000E+01 0.54000E+01 0.77405E+00
ARIEXC: peak, lower, upper, distance 90 0.18000E+01 0.60000E+01 0.77431E+00
ARIEXC: peak, lower, upper, distance 91 0.18000E+01 0.40000E+01 0.83790E+00
ARIEXC: peak, lower, upper, distance 93 0.19000E+01 0.39000E+01 0.85417E+00
ARIEXC: peak, lower, upper, distance 95 0.19000E+01 0.39000E+01 0.82719E+00
ARIEXC: peak, lower, upper, distance 96 0.18000E+01 0.60000E+01 0.74623E+00
ARIEXC: peak, lower, upper, distance 97 0.20000E+01 0.60000E+01 0.75981E+00
ARIEXC: peak, lower, upper, distance 98 0.17000E+01 0.33000E+01 0.84883E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.45000E+01 0.79988E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.45000E+01 0.90273E+00
ARIEXC: peak, lower, upper, distance 102 0.18000E+01 0.38000E+01 0.78286E+00
ARIEXC: peak, lower, upper, distance 103 0.19000E+01 0.60000E+01 0.77408E+00
ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.46000E+01 0.85464E+00
ARIEXC: peak, lower, upper, distance 105 0.20000E+01 0.60000E+01 0.80101E+00
ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.43000E+01 0.85467E+00
ARIEXC: peak, lower, upper, distance 107 0.18000E+01 0.40000E+01 0.81317E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.73914E+00
ARIEXC: peak, lower, upper, distance 111 0.20000E+01 0.60000E+01 0.78721E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.60000E+01 0.82429E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.54000E+01 0.78185E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.60000E+01 0.78528E+00
ARIEXC: peak, lower, upper, distance 115 0.18000E+01 0.40000E+01 0.86107E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.50000E+01 0.75670E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.78805E+00
COUNTV: 839 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_7.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HD1 ) OR ( segid " " and resid 3 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 4 and name HB1 ) OR ( segid " " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HB1 ) OR ( segid " " and resid 5 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HG1 ) OR ( segid " " and resid 5 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HB1 ) OR ( segid " " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HG1 ) OR ( segid " " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 7 and name HD1 ) OR ( segid " " and resid 7 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HD1 ) OR ( segid " " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH11) OR ( segid " " and resid 13 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH21) OR ( segid " " and resid 13 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 15 and name HB1 ) OR ( segid " " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 16 and name HG11) OR ( segid " " and resid 16 and name HG21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HB1 ) OR ( segid " " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HH11) OR ( segid " " and resid 28 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HD1 ) OR ( segid " " and resid 33 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HE1 ) OR ( segid " " and resid 33 and name HE2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 34 and name HH21) OR ( segid " " and resid 34 and name HH22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 36 and name HB1 ) OR ( segid " " and resid 36 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 39 and name HB1 ) OR ( segid " " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 8.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as false
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
CNSsolve> display $file
CNSsolve> coor init end
CNSsolve> if ($file ne "") then
CNSsolve> coor @@$file
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
CNSsolve> aria
CNSsolve> analyse_restraints aver end
CNSsolve> countvio threshold $Iterations.violtoler end
CNSsolve> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
CNSsolve>end loop main
CNSsolve>
CNSsolve>! list violated restraints
CNSsolve>aria countvio list DIST $Iterations.violratio end end
CNSsolve>! compare noe tables and remove double entries
CNSsolve>aria analyse_restraints cutoff 1000 level 1.01 check * end end
Duplicate restraint removed (1): 1 1 660 5
Duplicate restraint removed (1): 2 3 709 58
Duplicate restraint removed (1): 3 4 895 262
Duplicate restraint removed (1): 7 8 897 264
Duplicate restraint removed (1): 10 13 891 257
Duplicate restraint removed (1): 14 17 894 260
Duplicate restraint removed (1): 17 23 893 259
Duplicate restraint removed (2): 20 26 782 138
Duplicate restraint removed (2): 24 31 777 133
Duplicate restraint removed (1): 25 32 778 134
Duplicate restraint removed (1): 26 33 989 117
Duplicate restraint removed (2): 27 34 963 86
Duplicate restraint removed (1): 28 35 988 116
Duplicate restraint removed (2): 29 36 962 85
Duplicate restraint removed (2): 33 47 780 136
Duplicate restraint removed (1): 54 72 664 9
Duplicate restraint removed (1): 63 87 971 97
Duplicate restraint removed (2): 74 104 862 225
Duplicate restraint removed (1): 75 105 858 220
Duplicate restraint removed (2): 76 106 924 26
Duplicate restraint removed (1): 77 107 933 45
Duplicate restraint removed (1): 84 114 964 89
Duplicate restraint removed (1): 86 117 783 139
Duplicate restraint removed (1): 91 122 742 95
Duplicate restraint removed (2): 92 123 749 104
Duplicate restraint removed (1): 94 126 837 198
Duplicate restraint removed (2): 95 127 838 199
Duplicate restraint removed (1): 107 140 675 21
Duplicate restraint removed (1): 108 141 674 20
Duplicate restraint removed (1): 111 145 669 15
Duplicate restraint removed (1): 112 146 761 116
Duplicate restraint removed (1): 114 148 750 105
Duplicate restraint removed (1): 115 149 762 117
Duplicate restraint removed (2): 116 150 776 132
Duplicate restraint removed (2): 121 155 685 33
Duplicate restraint removed (2): 122 156 672 18
Duplicate restraint removed (2): 130 164 688 36
Duplicate restraint removed (2): 131 165 689 37
Duplicate restraint removed (2): 132 166 677 23
Duplicate restraint removed (1): 133 167 676 22
Duplicate restraint removed (1): 134 168 972 98
Duplicate restraint removed (1): 135 169 973 99
Duplicate restraint removed (2): 146 184 691 39
Duplicate restraint removed (1): 147 185 655 1
Duplicate restraint removed (1): 150 189 690 38
Duplicate restraint removed (1): 151 190 696 45
Duplicate restraint removed (2): 153 193 695 44
Duplicate restraint removed (2): 154 194 810 168
Duplicate restraint removed (2): 159 199 701 50
Duplicate restraint removed (1): 161 201 702 51
Duplicate restraint removed (2): 176 221 703 52
Duplicate restraint removed (1): 177 222 659 4
Duplicate restraint removed (2): 178 223 714 64
Duplicate restraint removed (1): 179 224 705 54
Duplicate restraint removed (1): 181 226 938 54
Duplicate restraint removed (1): 190 240 935 51
Duplicate restraint removed (1): 200 253 710 59
Duplicate restraint removed (2): 207 264 734 87
Duplicate restraint removed (1): 208 265 790 146
Duplicate restraint removed (1): 209 266 708 57
Duplicate restraint removed (1): 215 274 739 92
Duplicate restraint removed (1): 217 276 713 62
Duplicate restraint removed (2): 221 281 738 91
Duplicate restraint removed (1): 222 282 711 60
Duplicate restraint removed (1): 223 283 712 61
Duplicate restraint removed (1): 224 284 719 70
Duplicate restraint removed (1): 225 285 720 71
Duplicate restraint removed (1): 226 288 735 88
Duplicate restraint removed (1): 227 289 741 94
Duplicate restraint removed (1): 233 296 736 89
Duplicate restraint removed (2): 234 297 737 90
Duplicate restraint removed (1): 235 298 744 97
Duplicate restraint removed (1): 236 299 743 96
Duplicate restraint removed (1): 237 300 751 106
Duplicate restraint removed (2): 242 312 662 7
Duplicate restraint removed (1): 243 313 745 98
Duplicate restraint removed (2): 246 318 748 103
Duplicate restraint removed (1): 247 319 760 115
Duplicate restraint removed (1): 253 327 753 108
Duplicate restraint removed (1): 254 328 779 135
Duplicate restraint removed (2): 260 335 797 153
Duplicate restraint removed (1): 261 337 704 53
Duplicate restraint removed (2): 266 345 802 158
Duplicate restraint removed (1): 274 354 805 161
Duplicate restraint removed (1): 286 367 808 166
Duplicate restraint removed (2): 287 368 800 156
Duplicate restraint removed (2): 297 379 812 170
Duplicate restraint removed (2): 299 381 811 169
Duplicate restraint removed (2): 300 382 803 159
Duplicate restraint removed (2): 301 383 804 160
Duplicate restraint removed (2): 302 384 949 71
Duplicate restraint removed (2): 304 387 925 29
Duplicate restraint removed (2): 312 397 809 167
Duplicate restraint removed (2): 314 400 956 79
Duplicate restraint removed (2): 321 407 814 172
Duplicate restraint removed (1): 322 408 821 180
Duplicate restraint removed (1): 323 409 927 34
Duplicate restraint removed (2): 324 410 934 50
Duplicate restraint removed (1): 327 416 692 40
Duplicate restraint removed (1): 338 431 815 173
Duplicate restraint removed (1): 339 432 823 182
Duplicate restraint removed (2): 341 434 930 39
Duplicate restraint removed (2): 342 435 937 53
Duplicate restraint removed (2): 347 446 687 35
Duplicate restraint removed (2): 348 447 818 177
Duplicate restraint removed (1): 356 455 820 179
Duplicate restraint removed (1): 357 456 846 207
Duplicate restraint removed (1): 358 457 851 213
Duplicate restraint removed (1): 359 458 770 125
Duplicate restraint removed (1): 360 459 771 126
Duplicate restraint removed (1): 361 460 824 183
Duplicate restraint removed (1): 365 466 831 190
Duplicate restraint removed (1): 367 468 910 12
Duplicate restraint removed (1): 372 473 833 192
Duplicate restraint removed (1): 375 477 832 191
Duplicate restraint removed (1): 381 483 657 2
Duplicate restraint removed (1): 382 484 839 200
Duplicate restraint removed (2): 385 489 834 193
Duplicate restraint removed (2): 387 492 835 196
Duplicate restraint removed (1): 392 497 844 205
Duplicate restraint removed (1): 393 498 850 212
Duplicate restraint removed (1): 403 511 847 208
Duplicate restraint removed (1): 412 531 859 221
Duplicate restraint removed (1): 413 532 905 6
Duplicate restraint removed (2): 414 533 967 92
Duplicate restraint removed (2): 415 534 960 83
Duplicate restraint removed (2): 417 541 861 224
Duplicate restraint removed (2): 418 542 856 218
Duplicate restraint removed (2): 419 543 955 78
Duplicate restraint removed (2): 423 550 865 228
Duplicate restraint removed (1): 424 551 860 222
Duplicate restraint removed (2): 425 552 928 35
Duplicate restraint removed (2): 426 553 936 52
Duplicate restraint removed (2): 436 566 863 226
Duplicate restraint removed (1): 438 568 864 227
Duplicate restraint removed (1): 441 571 878 243
Duplicate restraint removed (2): 444 574 877 242
Duplicate restraint removed (1): 445 575 731 83
Duplicate restraint removed (2): 447 577 730 82
Duplicate restraint removed (1): 460 591 867 231
Duplicate restraint removed (1): 461 592 868 232
Duplicate restraint removed (2): 462 593 984 112
Duplicate restraint removed (2): 463 594 983 111
Duplicate restraint removed (1): 464 595 875 240
Duplicate restraint removed (1): 465 596 980 106
Duplicate restraint removed (1): 466 597 981 107
Duplicate restraint removed (2): 467 598 876 241
Duplicate restraint removed (1): 470 603 880 246
Duplicate restraint removed (1): 471 604 874 239
Duplicate restraint removed (2): 475 609 658 3
Duplicate restraint removed (1): 484 620 879 245
Duplicate restraint removed (1): 491 630 882 248
Duplicate restraint removed (2): 496 638 974 100
Duplicate restraint removed (1): 497 639 975 101
Duplicate restraint removed (1): 509 666 667 13
Duplicate restraint removed (1): 510 667 673 19
Duplicate restraint removed (1): 515 672 887 253
Duplicate restraint removed (2): 516 673 722 74
Duplicate restraint removed (2): 517 674 723 75
Duplicate restraint removed (1): 549 719 889 255
Duplicate restraint removed (1): 550 720 906 7
Duplicate restraint removed (2): 562 736 791 147
Duplicate restraint removed (1): 571 748 857 219
Duplicate restraint removed (1): 572 749 849 211
Duplicate restraint removed (1): 583 767 892 258
Duplicate restraint removed (1): 591 775 976 102
Duplicate restraint removed (1): 595 783 656 1
Duplicate restraint removed (1): 598 789 884 250
Duplicate restraint removed (2): 612 813 754 109
Duplicate restraint removed (2): 617 820 697 46
Duplicate restraint removed (1): 618 821 665 10
Duplicate restraint removed (1): 623 831 755 110
Duplicate restraint removed (1): 629 845 756 111
Duplicate restraint removed (2): 634 851 698 47
Duplicate restraint removed (1): 635 852 666 11
Duplicate restraint removed (1): 645 866 746 99
Duplicate restraint removed (1): 647 868 752 107
CNSsolve>
CNSsolve>evaluate ($file = "NEWIT:unambig.tbl")
EVALUATE: symbol $FILE set to "NEWIT:unambig.tbl" (string)
CNSsolve>set print $file end
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/finaldata/unambig.tbl opened.
CNSsolve>aria analyse_restraints
ANALyse_restraints> mode intra
ANALyse_restraints> minn 1 maxn 1
ANALyse_restraints> cutoff 1000
ANALyse_restraints> level 1.01
ANALyse_restraints> or-restraint *
ANALyse_restraints>end end
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CNSsolve>
CNSsolve>
CNSsolve>evaluate ($file = "NEWIT:ambig.tbl")
EVALUATE: symbol $FILE set to "NEWIT:ambig.tbl" (string)
CNSsolve>set print $file end
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/finaldata/ambig.tbl opened.
CNSsolve>aria analyse_restraints
ANALyse_restraints> mode intra
ANALyse_restraints> minn 2 maxn $iterations.maxn
ANALyse_restraints> cutoff 1000
ANALyse_restraints> level 1.01
ANALyse_restraints> or-restraint *
ANALyse_restraints>end end
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CNSsolve>
CNSsolve>
CNSsolve>evaluate ($file = "NEWIT:merged.list")
EVALUATE: symbol $FILE set to "NEWIT:merged.list" (string)
CNSsolve>set print $file end
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/finaldata/merged.list opened.
CNSsolve>aria analyse_restraints
ANALyse_restraints> mode intra
ANALyse_restraints> minn 1 maxn $iterations.maxn
ANALyse_restraints> cutoff 1000
ANALyse_restraints> level 1.01
ANALyse_restraints> list *
ANALyse_restraints>end end
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CHPR: d^-6, int 0.55487E-02 0.55487E-02 0.27000E+01
CNSsolve>
CNSsolve>
CNSsolve>stop
HEAP: maximum use = 18328588 current use = 0 bytes
HEAP: maximum overhead = 464 current overhead = 64 bytes
============================================================
Maximum dynamic memory allocation: 18328588 bytes
Maximum dynamic memory overhead: 464 bytes
Program started at: 14:13:52 on 02-Mar-2010
Program stopped at: 14:15:41 on 02-Mar-2010
CPU time used: 109.2300 seconds
============================================================
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