NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429930 |
2jmu   |
15063 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jmu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 340
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 6.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 106.812
_Stereo_assign_list.Total_e_high_states 818.252
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 3 GLN QB 292 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLY QA 214 no 100.0 97.9 0.261 0.267 0.006 8 3 no 0.180 0 0
1 5 LEU QB 26 no 100.0 85.5 0.030 0.036 0.005 23 11 no 0.112 0 0
1 5 LEU QD 13 no 100.0 99.3 1.864 1.878 0.014 37 15 no 0.144 0 0
1 6 ILE QG 324 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 199 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.098 0 0
1 7 GLU QG 254 no 25.0 99.4 0.162 0.163 0.001 6 1 no 0.067 0 0
1 8 VAL QG 142 no 80.0 99.9 0.668 0.669 0.001 11 4 no 0.059 0 0
1 9 GLU QB 291 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QG 323 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QB 139 no 10.0 67.5 0.015 0.023 0.007 11 3 no 0.209 0 0
1 10 ARG QD 65 no 80.0 98.9 0.954 0.965 0.011 16 5 no 0.247 0 0
1 11 LYS QB 213 no 65.0 99.6 0.226 0.227 0.001 8 3 no 0.128 0 0
1 11 LYS QD 86 no 100.0 99.2 1.860 1.875 0.015 14 4 no 0.222 0 0
1 11 LYS QE 151 no 90.0 98.7 1.005 1.018 0.013 11 8 no 0.216 0 0
1 11 LYS QG 64 no 15.0 63.7 0.023 0.035 0.013 16 5 no 0.185 0 0
1 12 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 17 5 no 0.000 0 0
1 12 PHE QD 33 no 100.0 99.9 37.979 38.008 0.028 22 15 no 0.327 0 0
1 12 PHE QE 94 no 100.0 100.0 35.490 35.491 0.001 14 7 no 0.123 0 0
1 14 PRO QB 43 no 70.0 99.8 0.215 0.215 0.000 19 7 no 0.063 0 0
1 14 PRO QD 42 no 45.0 99.7 0.013 0.013 0.000 19 7 no 0.026 0 0
1 14 PRO QG 195 no 5.0 100.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 15 GLY QA 309 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 16 PRO QB 298 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 16 PRO QD 212 no 10.0 100.0 0.003 0.003 0.000 8 3 no 0.000 0 0
1 16 PRO QG 322 no 25.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 17 ASP QB 156 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.077 0 0
1 19 GLU QB 276 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.034 0 0
1 19 GLU QG 85 no 85.0 14.9 0.000 0.002 0.002 14 4 no 0.108 0 0
1 20 GLU QB 261 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 20 GLU QG 196 no 55.0 99.7 0.298 0.299 0.001 9 6 no 0.077 0 0
1 21 ARG QB 219 no 100.0 99.7 0.307 0.308 0.001 8 5 no 0.068 0 0
1 21 ARG QD 187 no 5.0 35.3 0.005 0.015 0.010 9 3 no 0.174 0 0
1 21 ARG QG 340 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 22 LEU QB 63 no 10.0 92.4 0.036 0.039 0.003 16 5 no 0.071 0 0
1 22 LEU QD 2 no 100.0 99.9 13.451 13.463 0.012 65 23 no 0.089 0 0
1 23 GLN QB 238 no 100.0 99.4 0.487 0.490 0.003 7 3 no 0.071 0 0
1 23 GLN QE 222 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.010 0 0
1 23 GLN QG 41 no 30.0 53.3 0.004 0.007 0.003 19 7 no 0.085 0 0
1 24 GLU QB 253 no 15.0 84.6 0.002 0.003 0.000 6 1 no 0.044 0 0
1 24 GLU QG 308 no 40.0 95.2 0.007 0.007 0.000 3 1 no 0.057 0 0
1 25 LEU QB 77 no 100.0 100.0 0.000 0.000 0.000 15 6 no 0.072 0 0
1 25 LEU QD 21 no 100.0 99.7 7.034 7.052 0.018 25 14 no 0.188 0 0
1 26 GLY QA 290 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LEU QB 101 no 100.0 99.9 1.929 1.932 0.003 13 3 no 0.085 0 0
1 29 LEU QD 6 no 100.0 100.0 15.233 15.237 0.004 48 22 no 0.085 0 0
1 30 GLU QB 186 no 100.0 94.3 0.001 0.001 0.000 9 3 no 0.096 0 0
1 30 GLU QG 124 no 100.0 99.6 1.704 1.710 0.006 12 6 no 0.125 0 0
1 31 HIS QB 103 no 65.0 99.8 0.967 0.969 0.002 13 4 no 0.096 0 0
1 32 ARG QB 194 no 50.0 99.8 0.233 0.234 0.000 9 4 no 0.078 0 0
1 32 ARG QD 169 no 10.0 98.0 0.079 0.081 0.002 10 5 no 0.092 0 0
1 32 ARG QG 211 no 70.0 99.1 0.441 0.445 0.004 8 3 no 0.219 0 0
1 33 VAL QG 25 no 100.0 12.3 1.091 8.883 7.792 23 11 yes 2.393 2 2
1 35 PHE QB 180 no 65.0 100.0 0.427 0.427 0.000 9 2 no 0.000 0 0
1 35 PHE QD 147 yes 90.0 93.3 7.170 7.684 0.514 11 5 yes 2.054 1 1
1 35 PHE QE 210 yes 90.0 90.1 9.406 10.438 1.032 8 3 yes 2.562 3 4
1 36 ARG QB 338 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 ASP QB 204 no 100.0 0.0 0.000 11.272 11.272 8 2 yes 4.248 20 20
1 39 TYR QB 73 no 60.0 99.9 0.615 0.616 0.001 15 4 no 0.062 0 0
1 39 TYR QD 209 no 60.0 81.1 1.074 1.323 0.250 8 3 yes 1.984 9 12
1 39 TYR QE 221 no 60.0 38.6 4.935 12.792 7.857 8 6 yes 2.999 23 28
1 40 TYR QB 171 no 100.0 100.0 1.260 1.260 0.000 10 6 no 0.030 0 0
1 40 TYR QD 105 yes 100.0 100.0 11.371 11.372 0.000 13 5 no 0.037 0 0
1 40 TYR QE 40 yes 100.0 99.8 25.849 25.898 0.049 20 11 no 0.244 0 0
1 41 ASP QB 38 no 95.0 99.4 0.201 0.202 0.001 20 6 no 0.123 0 0
1 43 SER QB 193 no 10.0 98.1 0.005 0.005 0.000 9 4 no 0.024 0 0
1 44 GLU QB 252 no 40.0 99.9 0.459 0.460 0.001 6 1 no 0.094 0 0
1 44 GLU QG 275 no 85.0 69.8 0.000 0.000 0.000 5 1 no 0.063 0 0
1 45 LEU QB 162 no 5.0 17.6 0.001 0.006 0.005 10 4 no 0.262 0 0
1 45 LEU QD 24 no 100.0 99.7 9.070 9.098 0.027 24 11 no 0.207 0 0
1 46 SER QB 289 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QB 240 no 60.0 100.0 0.015 0.015 0.000 7 4 no 0.000 0 0
1 47 LEU QD 8 no 100.0 99.7 9.308 9.335 0.027 44 19 no 0.204 0 0
1 48 MET QB 251 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 48 MET QG 201 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.054 0 0
1 49 LEU QB 260 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.040 0 0
1 49 LEU QD 76 no 100.0 99.6 3.312 3.325 0.013 15 6 no 0.275 0 0
1 50 SER QB 312 no 30.0 99.8 0.250 0.250 0.001 3 2 no 0.061 0 0
1 51 ASP QB 175 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 52 HIS QB 110 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.074 0 0
1 53 TRP QB 120 no 90.0 67.3 1.251 1.859 0.608 12 5 yes 2.452 2 2
1 54 LEU QB 168 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 54 LEU QD 11 yes 85.0 12.4 0.799 6.437 5.638 38 17 yes 1.095 4 22
1 55 ARG QB 117 no 40.0 97.1 0.884 0.911 0.027 12 4 no 0.212 0 0
1 55 ARG QD 283 no 100.0 100.0 0.000 0.000 0.000 5 4 no 0.044 0 0
1 55 ARG QG 307 no 25.0 97.1 0.050 0.051 0.001 3 1 no 0.150 0 0
1 56 GLN QB 52 no 65.0 16.4 0.787 4.807 4.020 18 9 no 0.068 0 0
1 56 GLN QE 47 no 60.0 16.6 0.004 0.024 0.020 19 14 no 0.160 0 0
1 56 GLN QG 23 no 80.0 93.3 0.244 0.261 0.018 24 6 no 0.159 0 0
1 57 ARG QB 337 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 ARG QD 321 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QG 274 no 10.0 97.8 0.088 0.090 0.002 5 1 no 0.124 0 0
1 58 GLU QB 259 no 65.0 97.9 0.450 0.459 0.009 6 2 no 0.207 0 0
1 58 GLU QG 332 no 20.0 99.7 0.355 0.356 0.001 2 2 no 0.116 0 0
1 59 GLY QA 281 no 100.0 100.0 0.004 0.004 0.000 5 2 no 0.131 0 0
1 60 SER QB 89 no 30.0 84.4 0.162 0.192 0.030 14 5 no 0.219 0 0
1 61 GLY QA 232 no 100.0 100.0 0.005 0.005 0.000 7 2 no 0.142 0 0
1 62 TRP QB 71 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0
1 63 GLU QB 208 no 25.0 97.3 0.335 0.345 0.009 8 3 no 0.157 0 0
1 63 GLU QG 198 no 5.0 28.1 0.002 0.006 0.004 8 0 no 0.128 0 0
1 64 LEU QB 49 no 75.0 98.7 0.465 0.471 0.006 18 5 no 0.245 0 0
1 64 LEU QD 16 no 95.0 99.8 3.670 3.676 0.006 33 20 no 0.135 0 0
1 65 LYS QB 161 no 100.0 100.0 0.012 0.012 0.000 10 4 no 0.184 0 0
1 65 LYS QD 46 no 90.0 57.3 0.409 0.713 0.304 19 13 no 0.163 0 0
1 65 LYS QE 109 no 90.0 72.8 0.711 0.976 0.265 13 8 no 0.208 0 0
1 65 LYS QG 31 no 45.0 9.6 0.198 2.069 1.870 22 13 yes 1.972 3 8
1 66 CYS QB 20 no 70.0 0.3 0.062 24.010 23.948 25 13 yes 3.713 6 6
1 67 PRO QB 217 no 100.0 0.0 0.000 3.935 3.935 8 4 yes 1.998 2 4
1 67 PRO QD 53 no 100.0 23.2 0.678 2.923 2.245 18 10 no 0.000 0 0
1 67 PRO QG 311 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 68 GLY QA 99 no 100.0 100.0 0.003 0.003 0.000 13 2 no 0.113 0 0
1 69 VAL QG 80 no 100.0 99.9 10.548 10.556 0.008 15 7 no 0.156 0 0
1 71 GLY QA 270 no 10.0 100.0 0.003 0.003 0.000 5 0 no 0.005 0 0
1 72 VAL QG 153 no 100.0 99.9 5.190 5.193 0.003 10 1 no 0.100 0 0
1 73 SER QB 305 no 25.0 79.1 0.000 0.001 0.000 3 0 no 0.033 0 0
1 74 GLY QA 173 no 60.0 99.6 0.206 0.207 0.001 10 8 no 0.064 0 0
1 75 PRO QB 280 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 75 PRO QD 68 no 15.0 87.3 0.010 0.012 0.002 16 10 no 0.083 0 0
1 75 PRO QG 220 no 20.0 97.6 0.009 0.010 0.000 8 6 no 0.044 0 0
1 76 HIS QB 136 no 60.0 99.5 0.820 0.824 0.004 11 2 no 0.134 0 0
1 77 ASN QB 91 no 100.0 0.0 0.000 0.003 0.003 14 6 no 0.135 0 0
1 77 ASN QD 244 no 90.0 98.9 0.509 0.514 0.006 7 7 no 0.141 0 0
1 78 GLU QB 249 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 GLU QG 269 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 79 TYR QB 81 no 100.0 99.4 0.002 0.002 0.000 15 8 no 0.086 0 0
1 79 TYR QD 45 yes 85.0 83.8 48.360 57.692 9.332 19 11 yes 3.314 28 30
1 79 TYR QE 267 yes 85.0 82.6 12.748 15.438 2.690 6 4 yes 3.208 6 10
1 80 VAL QG 146 no 75.0 99.4 0.277 0.279 0.002 11 5 no 0.107 0 0
1 81 GLU QB 237 no 80.0 98.0 0.154 0.157 0.003 7 3 no 0.101 0 0
1 81 GLU QG 192 no 30.0 99.6 0.871 0.874 0.003 9 4 no 0.105 0 0
1 82 VAL QG 30 no 100.0 99.8 6.438 6.452 0.013 22 10 no 0.212 0 0
1 84 SER QB 248 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 GLU QB 243 no 100.0 99.7 0.766 0.768 0.002 7 5 no 0.105 0 0
1 85 GLU QG 104 no 80.0 99.9 0.679 0.679 0.001 13 5 no 0.053 0 0
1 89 VAL QG 4 no 100.0 100.0 14.031 14.037 0.006 57 22 no 0.105 0 0
1 91 GLN QB 39 no 60.0 99.5 0.456 0.458 0.002 20 10 no 0.091 0 0
1 91 GLN QE 22 no 100.0 97.3 0.364 0.374 0.010 25 21 no 0.114 0 0
1 91 GLN QG 54 no 35.0 98.6 0.151 0.153 0.002 18 13 no 0.096 0 0
1 92 LEU QB 207 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 92 LEU QD 15 no 100.0 99.4 2.953 2.969 0.016 33 18 no 0.153 0 0
1 93 PHE QB 75 no 95.0 81.4 0.001 0.001 0.000 15 6 no 0.067 0 0
1 93 PHE QD 148 yes 100.0 99.6 3.617 3.631 0.014 11 6 no 0.183 0 0
1 93 PHE QE 55 yes 100.0 99.9 15.573 15.589 0.017 18 15 no 0.162 0 0
1 94 GLU QB 304 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 94 GLU QG 51 no 100.0 11.1 0.000 0.003 0.002 18 8 no 0.114 0 0
1 95 LEU QB 57 no 100.0 100.0 3.339 3.340 0.001 17 6 no 0.135 0 0
1 95 LEU QD 3 no 100.0 99.3 0.870 0.876 0.006 58 36 no 0.096 0 0
1 96 LEU QB 167 no 75.0 99.9 0.438 0.438 0.001 10 5 no 0.092 0 0
1 96 LEU QD 185 no 100.0 99.9 1.003 1.004 0.001 9 3 no 0.126 0 0
1 97 GLY QA 306 no 100.0 89.5 0.208 0.232 0.024 3 1 no 0.249 0 0
1 98 SER QB 79 no 90.0 99.9 0.981 0.981 0.001 15 7 no 0.092 0 0
1 99 GLY QA 288 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 GLU QB 191 no 100.0 0.0 0.000 0.006 0.006 9 4 no 0.148 0 0
1 100 GLU QG 258 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.060 0 0
1 101 GLN QB 160 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 101 GLN QE 268 no 15.0 11.7 0.001 0.011 0.010 6 6 no 0.151 0 0
1 101 GLN QG 216 no 100.0 99.1 0.433 0.436 0.004 8 4 no 0.186 0 0
1 102 LYS QB 218 no 75.0 100.0 0.069 0.069 0.000 8 5 no 0.000 0 0
1 102 LYS QD 131 no 65.0 98.6 0.275 0.279 0.004 12 8 no 0.115 0 0
1 102 LYS QE 123 no 100.0 99.8 5.218 5.226 0.008 12 6 no 0.203 0 0
1 102 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.038 0 0
1 103 PRO QB 93 no 100.0 97.6 0.403 0.413 0.010 14 7 no 0.162 0 0
1 103 PRO QD 48 no 50.0 99.3 0.299 0.301 0.002 19 16 no 0.084 0 0
1 103 PRO QG 166 no 100.0 99.9 1.496 1.497 0.002 10 5 no 0.072 0 0
1 105 GLY QA 29 no 100.0 100.0 0.002 0.002 0.000 22 8 no 0.103 0 0
1 106 VAL QG 1 no 100.0 99.8 18.618 18.657 0.039 75 25 no 0.193 0 0
1 109 VAL QG 18 no 100.0 12.2 0.436 3.577 3.141 28 13 no 0.000 0 0
1 110 LEU QB 190 no 100.0 99.3 1.732 1.743 0.012 9 4 no 0.153 0 0
1 110 LEU QD 7 no 100.0 99.9 14.973 14.989 0.016 46 19 no 0.218 0 0
1 111 GLY QA 287 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 SER QB 257 no 95.0 100.0 2.920 2.920 0.000 6 2 no 0.025 0 0
1 113 LEU QB 231 no 100.0 100.0 0.779 0.779 0.000 7 2 no 0.000 0 0
1 113 LEU QD 12 no 100.0 99.0 12.705 12.838 0.133 37 15 no 0.249 0 0
1 114 LYS QB 303 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 114 LYS QG 320 no 15.0 99.9 0.059 0.059 0.000 2 0 no 0.028 0 0
1 115 LEU QB 215 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 115 LEU QD 28 no 100.0 100.0 5.494 5.494 0.001 22 8 no 0.075 0 0
1 116 GLN QB 224 no 15.0 99.4 0.032 0.032 0.000 7 0 no 0.050 0 0
1 116 GLN QE 96 no 100.0 83.2 0.000 0.000 0.000 14 10 no 0.040 0 0
1 116 GLN QG 72 no 80.0 99.9 0.123 0.123 0.000 15 4 no 0.029 0 0
1 117 GLU QB 155 no 100.0 0.0 0.000 0.017 0.017 10 2 no 0.187 0 0
1 117 GLU QG 112 no 95.0 89.5 0.226 0.253 0.027 12 1 no 0.244 0 0
1 118 VAL QG 98 no 90.0 100.0 2.526 2.526 0.000 13 2 no 0.063 0 0
1 120 SER QB 174 no 95.0 95.3 0.001 0.001 0.000 9 0 no 0.113 0 0
1 121 PHE QB 184 no 30.0 98.1 0.111 0.113 0.002 9 3 no 0.032 0 0
1 121 PHE QD 132 no 100.0 99.8 14.301 14.330 0.030 12 9 no 0.433 0 0
1 121 PHE QE 150 no 100.0 100.0 24.047 24.050 0.004 11 7 no 0.093 0 0
1 125 ARG QB 102 no 85.0 99.4 0.170 0.171 0.001 13 4 no 0.096 0 0
1 125 ARG QD 135 no 30.0 92.4 0.152 0.165 0.012 11 2 no 0.170 0 0
1 125 ARG QG 183 no 30.0 97.9 0.134 0.137 0.003 9 3 no 0.014 0 0
1 126 SER QB 59 no 80.0 96.0 0.161 0.168 0.007 17 8 no 0.195 0 0
1 127 SER QB 88 no 100.0 98.7 0.645 0.654 0.008 14 5 no 0.134 0 0
1 128 TRP QB 83 no 85.0 100.0 0.034 0.034 0.000 14 3 no 0.000 0 0
1 129 LYS QB 182 no 95.0 99.1 0.881 0.889 0.008 9 3 no 0.264 0 0
1 129 LYS QD 273 no 80.0 97.8 0.530 0.542 0.012 5 1 no 0.208 0 0
1 129 LYS QE 239 no 100.0 99.6 1.429 1.435 0.005 7 4 no 0.160 0 0
1 129 LYS QG 165 no 85.0 99.0 1.076 1.087 0.011 10 5 no 0.154 0 0
1 130 LEU QB 157 no 35.0 96.1 0.017 0.018 0.001 10 3 no 0.061 0 0
1 130 LEU QD 119 no 100.0 100.0 5.104 5.105 0.001 12 5 no 0.084 0 0
1 132 LEU QB 294 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 132 LEU QD 118 no 100.0 100.0 4.061 4.063 0.002 12 5 no 0.112 0 0
1 133 SER QB 302 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 134 GLY QA 301 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 137 GLY QA 329 no 20.0 100.0 0.014 0.014 0.000 2 1 no 0.005 0 0
1 138 GLN QB 203 no 60.0 100.0 0.160 0.160 0.000 8 2 no 0.005 0 0
1 138 GLN QG 328 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 139 GLU QB 293 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 139 GLU QG 279 no 25.0 99.9 0.157 0.157 0.000 5 2 no 0.056 0 0
1 140 PRO QB 278 no 55.0 99.9 0.098 0.098 0.000 5 2 no 0.025 0 0
1 140 PRO QD 129 no 25.0 66.0 0.003 0.004 0.001 12 8 no 0.112 0 0
1 140 PRO QG 236 no 55.0 98.9 0.074 0.074 0.001 7 3 no 0.095 0 0
1 141 GLN QB 152 no 85.0 99.6 0.130 0.131 0.001 10 1 no 0.100 0 0
1 141 GLN QE 331 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 141 GLN QG 115 no 75.0 99.7 0.409 0.410 0.001 12 3 no 0.097 0 0
1 142 LEU QB 70 no 100.0 0.0 0.000 0.001 0.001 15 3 no 0.052 0 0
1 142 LEU QD 36 no 25.0 91.4 0.287 0.314 0.027 20 4 no 0.224 0 0
1 144 ILE QG 82 no 100.0 99.5 1.407 1.414 0.007 14 3 no 0.116 0 0
1 145 ASP QB 247 no 95.0 100.0 0.104 0.104 0.000 6 0 no 0.000 0 0
1 146 LEU QB 145 no 100.0 99.5 0.050 0.050 0.000 11 5 no 0.041 0 0
1 146 LEU QD 14 no 100.0 96.9 1.356 1.399 0.043 37 21 no 0.327 0 0
1 147 ASP QB 134 no 100.0 2.5 0.000 0.010 0.010 11 2 no 0.157 0 0
1 148 SER QB 246 no 25.0 99.9 0.481 0.482 0.001 6 0 no 0.081 0 0
1 150 ASP QB 111 no 75.0 99.9 0.147 0.147 0.000 12 0 no 0.048 0 0
1 151 PHE QB 122 no 100.0 0.0 0.000 0.013 0.013 12 6 no 0.154 0 0
1 151 PHE QD 128 no 90.0 64.6 6.806 10.538 3.732 12 8 yes 3.730 9 11
1 151 PHE QE 299 no 90.0 98.9 1.049 1.061 0.012 4 4 no 0.433 0 0
1 152 GLY QA 286 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.074 0 0
1 153 TYR QD 125 no 100.0 99.9 7.630 7.639 0.009 12 7 no 0.164 0 0
1 153 TYR QE 60 no 100.0 100.0 55.324 55.345 0.021 17 12 no 0.278 0 0
1 155 VAL QG 58 no 100.0 99.9 3.196 3.197 0.002 17 8 no 0.096 0 0
1 156 GLY QA 138 no 100.0 100.0 0.000 0.000 0.000 11 3 no 0.054 0 0
1 157 GLU QB 200 no 100.0 99.3 1.663 1.675 0.012 8 1 no 0.216 0 0
1 157 GLU QG 235 no 80.0 100.0 1.191 1.191 0.000 7 3 no 0.090 0 0
1 158 VAL QG 141 no 100.0 100.0 9.828 9.828 0.001 11 4 no 0.068 0 0
1 159 GLU QB 223 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 159 GLU QG 245 no 100.0 99.7 0.755 0.757 0.003 6 0 no 0.118 0 0
1 161 MET QB 44 no 100.0 99.8 1.804 1.807 0.003 19 9 no 0.088 0 0
1 161 MET QG 35 no 100.0 0.0 0.000 0.005 0.005 21 11 no 0.112 0 0
1 162 VAL QG 17 no 100.0 98.7 0.504 0.511 0.007 32 7 no 0.121 0 0
1 163 HIS QB 179 no 100.0 99.7 1.706 1.711 0.005 9 2 no 0.124 0 0
1 164 GLU QB 197 no 60.0 100.0 0.084 0.084 0.000 8 0 no 0.000 0 0
1 164 GLU QG 178 no 85.0 99.4 2.196 2.209 0.013 9 2 no 0.183 0 0
1 165 LYS QB 189 no 100.0 99.8 1.657 1.661 0.004 9 4 no 0.119 0 0
1 165 LYS QD 234 no 75.0 99.6 0.795 0.799 0.003 7 3 no 0.115 0 0
1 165 LYS QE 266 no 45.0 100.0 0.308 0.308 0.000 6 4 no 0.043 0 0
1 165 LYS QG 188 no 70.0 100.0 0.090 0.090 0.000 9 4 no 0.000 0 0
1 167 GLU QB 330 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 167 GLU QG 206 no 40.0 99.2 0.265 0.267 0.002 8 3 no 0.117 0 0
1 168 VAL QG 62 no 100.0 97.9 0.004 0.004 0.000 16 4 no 0.119 0 0
1 169 PRO QB 319 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 PRO QG 318 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 172 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 172 LEU QD 164 no 60.0 100.0 0.781 0.781 0.000 10 5 no 0.034 0 0
1 173 GLU QB 317 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 173 GLU QG 300 no 100.0 99.4 1.024 1.031 0.007 3 0 no 0.212 0 0
1 174 LYS QB 227 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 174 LYS QD 272 no 0.0 0.0 0.000 0.006 0.006 5 1 no 0.164 0 0
1 174 LYS QE 297 no 40.0 90.8 0.056 0.062 0.006 4 2 no 0.248 0 0
1 174 LYS QG 277 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 175 ILE QG 316 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 176 ILE QG 226 no 80.0 100.0 0.089 0.089 0.000 7 1 no 0.000 0 0
1 178 VAL QG 34 no 100.0 100.0 4.443 4.445 0.002 21 8 no 0.086 0 0
1 179 SER QB 92 no 100.0 94.9 0.130 0.137 0.007 14 7 no 0.129 0 0
1 180 SER QB 225 no 70.0 100.0 0.662 0.662 0.000 7 1 no 0.031 0 0
1 181 MET QB 84 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.113 0 0
1 181 MET QG 87 no 5.0 97.1 0.034 0.035 0.001 14 5 no 0.086 0 0
1 182 LEU QB 121 no 95.0 87.3 0.125 0.143 0.018 12 6 no 0.188 0 0
1 182 LEU QD 5 no 90.0 99.1 2.402 2.423 0.021 48 21 no 0.182 0 0
1 183 GLY QA 202 no 55.0 99.9 0.397 0.397 0.000 8 2 no 0.047 0 0
1 184 VAL QG 74 no 10.0 88.3 0.012 0.014 0.002 15 5 no 0.084 0 0
1 185 PRO QB 296 no 65.0 100.0 0.017 0.017 0.000 4 2 no 0.000 0 0
1 185 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 185 PRO QG 265 no 95.0 98.8 0.134 0.135 0.002 6 4 no 0.084 0 0
1 187 GLN QB 256 no 40.0 99.1 0.297 0.299 0.003 6 2 no 0.103 0 0
1 187 GLN QE 284 no 15.0 3.1 0.000 0.003 0.003 5 5 no 0.000 0 0
1 187 GLN QG 263 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 188 GLU QB 230 no 45.0 98.5 0.018 0.018 0.000 7 2 no 0.073 0 0
1 188 GLU QG 282 no 60.0 99.5 0.508 0.511 0.003 5 3 no 0.140 0 0
1 189 GLU QB 229 no 10.0 50.8 0.002 0.004 0.002 7 2 no 0.199 0 0
1 189 GLU QG 262 no 75.0 98.5 0.385 0.391 0.006 6 3 no 0.166 0 0
1 191 PRO QB 233 no 100.0 99.8 2.983 2.988 0.006 7 3 no 0.164 0 0
1 191 PRO QD 113 no 0.0 0.0 0.000 0.003 0.003 12 2 no 0.122 0 0
1 191 PRO QG 242 no 100.0 99.9 2.791 2.793 0.002 7 5 no 0.113 0 0
1 193 LYS QB 127 no 100.0 5.6 0.001 0.021 0.020 12 8 no 0.278 0 0
1 193 LYS QD 313 no 35.0 99.3 0.758 0.763 0.005 3 3 no 0.149 0 0
1 193 LYS QE 67 no 55.0 99.1 0.336 0.339 0.003 16 9 no 0.118 0 0
1 193 LYS QG 241 no 80.0 99.5 0.956 0.961 0.004 7 5 no 0.144 0 0
1 194 LEU QB 228 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 194 LEU QD 9 no 100.0 99.5 8.948 8.996 0.048 41 15 yes 1.064 1 1
1 195 MET QB 181 no 60.0 100.0 0.562 0.562 0.000 9 3 no 0.017 0 0
1 195 MET QG 100 no 10.0 99.2 0.027 0.027 0.000 13 3 no 0.046 0 0
1 196 VAL QG 61 no 95.0 99.9 2.106 2.108 0.002 16 4 no 0.131 0 0
1 197 TYR QB 205 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 197 TYR QD 32 yes 95.0 95.8 42.677 44.554 1.876 22 14 yes 3.561 6 12
1 197 TYR QE 310 yes 95.0 98.8 0.961 0.973 0.012 3 2 no 0.472 0 0
1 198 LEU QB 255 no 15.0 100.0 0.004 0.004 0.000 6 2 no 0.000 0 0
1 198 LEU QD 27 no 40.0 81.8 0.122 0.149 0.027 23 12 no 0.238 0 0
1 199 GLN QB 271 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 199 GLN QE 126 no 100.0 50.0 0.001 0.001 0.001 12 8 no 0.061 0 0
1 199 GLN QG 170 no 40.0 43.6 0.161 0.369 0.208 10 6 no 0.726 0 1
1 200 ARG QB 90 no 60.0 81.7 0.570 0.698 0.128 14 6 yes 1.814 5 7
1 200 ARG QD 95 no 70.0 97.2 0.121 0.125 0.003 14 8 no 0.205 0 0
1 200 ARG QG 106 no 40.0 10.1 0.096 0.953 0.857 13 6 yes 2.823 3 6
1 201 PHE QB 144 no 85.0 72.0 0.380 0.527 0.147 11 5 no 0.129 0 0
1 201 PHE QD 149 no 65.0 60.8 9.100 14.956 5.856 11 7 yes 3.022 18 19
1 201 PHE QE 295 no 65.0 65.9 3.521 5.342 1.821 4 2 yes 3.103 8 11
1 202 ARG QB 159 no 25.0 71.6 0.044 0.062 0.018 10 4 no 0.238 0 0
1 202 ARG QD 69 no 100.0 71.5 1.731 2.420 0.689 16 12 no 0.092 0 0
1 202 ARG QG 140 no 65.0 97.1 1.069 1.102 0.032 11 4 no 0.348 0 0
1 202 ARG QH1 327 no 95.0 2.7 0.000 0.002 0.002 2 1 no 0.106 0 0
1 202 ARG QH2 264 no 80.0 99.5 0.279 0.280 0.002 6 4 no 0.086 0 0
1 203 PRO QB 326 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 203 PRO QD 177 no 60.0 99.9 1.206 1.207 0.001 9 2 no 0.080 0 0
1 203 PRO QG 336 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 204 LEU QB 158 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 204 LEU QD 19 no 100.0 97.8 0.812 0.830 0.018 26 15 no 0.210 0 0
1 205 ASP QB 133 no 30.0 100.0 0.093 0.093 0.000 11 2 no 0.000 0 0
1 206 TYR QB 50 no 35.0 89.7 0.058 0.065 0.007 18 7 no 0.131 0 0
1 206 TYR QD 66 yes 95.0 95.7 12.445 13.007 0.562 16 7 yes 2.729 2 3
1 206 TYR QE 172 yes 95.0 91.9 5.260 5.721 0.461 10 7 yes 2.472 1 3
1 207 GLN QB 78 no 50.0 99.2 0.040 0.041 0.000 15 7 no 0.049 0 0
1 207 GLN QE 97 no 100.0 99.1 0.756 0.763 0.007 14 12 no 0.123 0 0
1 207 GLN QG 107 no 100.0 98.9 1.406 1.423 0.016 13 8 no 0.132 0 0
1 208 ARG QB 176 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 208 ARG QD 163 no 85.0 99.2 0.935 0.942 0.008 10 5 no 0.210 0 0
1 208 ARG QG 339 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 209 LEU QB 154 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 209 LEU QD 37 no 100.0 99.9 9.824 9.833 0.009 20 5 no 0.132 0 0
1 210 LEU QB 137 no 75.0 42.1 0.375 0.890 0.515 11 3 no 0.833 0 1
1 210 LEU QD 10 no 100.0 86.2 10.457 12.133 1.676 39 19 yes 1.262 2 2
1 211 GLU QB 325 no 50.0 100.0 0.004 0.004 0.000 2 1 no 0.000 0 0
1 211 GLU QG 143 no 55.0 57.1 0.013 0.022 0.009 11 5 no 0.141 0 0
1 214 SER QB 250 no 90.0 99.5 0.516 0.519 0.003 6 1 no 0.115 0 0
1 215 SER QB 315 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 216 GLY QA 314 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 217 GLU QB 285 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 217 GLU QG 335 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 221 ASP QB 334 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 222 SER QB 333 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 11:29:02 AM GMT (wattos1)