NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
581870 |
2m6t   |
19153 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 205
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 11.7
_Stereo_assign_list.Deassign_count 37
_Stereo_assign_list.Deassign_percentage 18.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.212
_Stereo_assign_list.Total_e_high_states 174.428
_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 2 LYS QE 205 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 2 LYS QG 197 no 75.0 54.4 0.003 0.006 0.003 1 0 no 0.199 0 0
1 3 SER QB 85 no 30.0 26.3 0.023 0.086 0.063 7 1 no 0.574 0 3
1 4 ASN QB 165 no 55.0 29.0 0.149 0.516 0.366 3 1 yes 1.066 1 3
1 4 ASN QD 185 yes 100.0 100.0 0.364 0.364 0.000 2 1 no 0.000 0 0
1 5 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.090 0 0
1 5 GLU QG 181 no 25.0 91.4 0.016 0.018 0.002 2 0 no 0.161 0 0
1 6 HIS QB 118 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.002 0 0
1 7 ASP QB 101 no 100.0 100.0 0.022 0.022 0.000 6 0 no 0.657 0 1
1 8 ASP QB 158 no 45.0 38.8 0.046 0.120 0.073 3 0 no 0.537 0 3
1 9 CYS QB 100 no 85.0 88.2 0.037 0.042 0.005 6 0 no 0.629 0 1
1 10 GLN QB 123 no 50.0 45.3 0.013 0.028 0.015 5 1 no 0.441 0 0
1 10 GLN QE 140 no 30.0 99.6 0.176 0.177 0.001 4 2 no 0.113 0 0
1 10 GLN QG 196 no 95.0 84.5 0.006 0.008 0.001 1 0 no 0.219 0 0
1 11 VAL QG 8 no 90.0 87.6 1.824 2.083 0.259 22 10 yes 1.096 1 7
1 13 ASN QB 27 no 80.0 33.9 0.058 0.172 0.113 13 6 yes 1.689 16 21
1 13 ASN QD 92 yes 95.0 81.4 1.933 2.375 0.442 7 5 yes 1.595 5 5
1 14 PRO QB 135 no 100.0 100.0 0.059 0.059 0.000 4 1 no 0.432 0 0
1 14 PRO QD 139 yes 100.0 100.0 0.219 0.219 0.000 4 2 no 0.020 0 0
1 14 PRO QG 164 no 100.0 100.0 0.261 0.261 0.000 3 1 no 0.013 0 0
1 15 SER QB 122 no 55.0 87.6 0.387 0.442 0.055 5 1 yes 2.580 11 12
1 17 GLY QA 55 no 100.0 99.9 0.051 0.052 0.000 9 1 no 0.678 0 1
1 18 HIS QB 79 no 30.0 60.3 0.021 0.035 0.014 7 0 no 0.494 0 0
1 19 LEU QB 157 no 80.0 76.4 0.020 0.026 0.006 3 0 no 0.280 0 0
1 19 LEU QD 18 no 80.0 62.9 3.473 5.524 2.051 15 4 yes 2.481 23 40
1 20 PHE QB 25 no 100.0 100.0 0.749 0.749 0.000 13 5 no 0.060 0 0
1 21 ASP QB 57 no 50.0 62.5 0.124 0.198 0.074 9 2 yes 1.046 2 7
1 22 LEU QB 35 no 100.0 99.7 0.153 0.153 0.000 12 6 no 0.034 0 0
1 22 LEU QD 3 no 100.0 99.9 7.031 7.037 0.006 31 15 no 0.182 0 0
1 23 SER QB 134 no 40.0 3.1 0.002 0.078 0.076 4 1 no 0.945 0 2
1 24 SER QB 180 no 75.0 66.4 0.084 0.126 0.042 2 0 no 0.504 0 1
1 25 LEU QB 84 yes 95.0 97.6 0.215 0.220 0.005 7 1 no 0.078 0 0
1 25 LEU QD 15 no 90.0 89.1 1.445 1.622 0.176 17 7 yes 1.079 1 4
1 26 SER QB 83 no 80.0 39.5 0.032 0.081 0.049 7 1 no 0.945 0 2
1 27 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.028 0 0
1 28 ARG QB 195 no 40.0 48.9 0.102 0.209 0.107 1 0 yes 1.052 1 2
1 28 ARG QD 179 no 25.0 100.0 0.084 0.084 0.000 2 0 no 0.000 0 0
1 28 ARG QG 129 no 50.0 94.5 0.012 0.013 0.001 4 0 no 0.114 0 0
1 30 GLY QA 128 no 85.0 98.3 0.012 0.012 0.000 4 0 no 0.217 0 0
1 31 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 35 TYR QB 65 no 70.0 95.3 0.871 0.914 0.043 8 0 yes 1.755 7 11
1 35 TYR QD 204 no 100.0 100.0 2.360 2.360 0.000 1 1 no 0.000 0 0
1 35 TYR QE 203 no 100.0 100.0 2.358 2.358 0.000 1 1 no 0.000 0 0
1 37 LYS QB 117 no 30.0 98.0 0.024 0.024 0.000 5 0 no 0.099 0 0
1 37 LYS QD 127 no 25.0 50.8 0.066 0.130 0.064 4 0 no 0.648 0 3
1 37 LYS QG 116 no 45.0 72.7 0.034 0.047 0.013 5 0 no 0.324 0 0
1 38 GLY QA 156 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.100 0 0
1 39 TRP QB 53 no 50.0 57.8 0.002 0.003 0.001 9 0 no 0.085 0 0
1 40 GLY QA 64 no 100.0 100.0 0.010 0.010 0.000 8 0 no 0.413 0 0
1 41 VAL QG 12 no 80.0 93.5 0.806 0.863 0.056 18 1 no 0.712 0 2
1 42 TYR QB 46 yes 100.0 99.9 0.195 0.195 0.000 10 1 no 0.032 0 0
1 42 TYR QD 194 no 15.0 55.7 0.003 0.005 0.002 1 0 no 0.119 0 0
1 43 MET QB 155 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 MET QG 115 no 65.0 20.2 0.001 0.004 0.003 5 0 no 0.134 0 0
1 44 SER QB 193 no 100.0 100.0 0.024 0.024 0.000 1 0 no 0.379 0 0
1 45 ILE QG 104 no 85.0 71.7 0.048 0.067 0.019 6 1 no 0.352 0 0
1 46 CYS QB 70 no 35.0 3.8 0.022 0.583 0.561 8 2 yes 1.462 5 11
1 47 GLY QA 82 no 75.0 79.0 0.006 0.008 0.002 7 1 no 0.013 0 0
1 48 GLU QB 29 no 45.0 96.3 0.009 0.009 0.000 12 2 no 0.722 0 1
1 48 GLU QG 31 no 65.0 30.2 0.077 0.254 0.177 12 3 yes 1.113 2 6
1 49 ASN QB 38 no 25.0 81.5 0.066 0.081 0.015 11 2 no 0.531 0 1
1 49 ASN QD 184 no 65.0 98.1 0.077 0.078 0.001 2 1 yes 1.239 1 1
1 50 GLU QB 178 no 55.0 29.9 0.035 0.118 0.083 2 0 no 0.466 0 0
1 50 GLU QG 99 no 80.0 51.1 0.113 0.221 0.108 6 0 yes 1.367 1 1
1 51 ASN QB 34 no 85.0 2.3 0.000 0.020 0.019 12 5 no 0.447 0 0
1 51 ASN QD 126 yes 75.0 64.9 0.134 0.206 0.072 5 4 no 0.841 0 2
1 52 CYS QB 36 no 65.0 99.6 0.120 0.121 0.000 12 8 no 0.094 0 0
1 53 PRO QB 93 no 45.0 60.6 0.032 0.053 0.021 7 6 no 0.574 0 3
1 53 PRO QD 20 no 65.0 89.4 0.005 0.006 0.001 15 12 no 0.094 0 0
1 53 PRO QG 143 no 5.0 62.8 0.000 0.000 0.000 4 4 no 0.007 0 0
1 54 PRO QB 154 no 90.0 88.0 0.001 0.001 0.000 3 0 no 0.142 0 0
1 54 PRO QG 177 no 100.0 99.6 0.024 0.024 0.000 2 0 no 0.223 0 0
1 55 GLY QA 90 no 65.0 27.8 0.068 0.246 0.178 7 3 yes 1.158 2 5
1 56 VAL QG 1 no 95.0 58.9 0.709 1.204 0.496 38 19 no 0.825 0 3
1 57 GLY QA 17 no 100.0 100.0 0.162 0.162 0.000 15 1 no 0.014 0 0
1 59 CYS QB 59 yes 100.0 82.3 0.412 0.501 0.089 9 3 no 0.825 0 3
1 60 PHE QB 52 no 70.0 98.1 0.058 0.059 0.001 9 0 no 0.146 0 0
1 60 PHE QD 202 no 100.0 100.0 5.209 5.209 0.000 1 1 no 0.000 0 0
1 60 PHE QE 201 no 100.0 100.0 5.212 5.212 0.000 1 1 no 0.000 0 0
1 61 GLY QA 98 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 62 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 62 GLN QE 142 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 GLN QG 138 no 30.0 86.0 0.026 0.031 0.004 4 2 no 0.293 0 0
1 64 ARG QB 192 no 100.0 100.0 0.166 0.166 0.000 1 0 no 0.000 0 0
1 64 ARG QD 176 no 10.0 97.7 0.019 0.019 0.000 2 0 no 0.074 0 0
1 64 ARG QG 97 no 100.0 100.0 0.149 0.149 0.000 6 0 no 0.000 0 0
1 65 ILE QG 153 no 100.0 100.0 0.749 0.749 0.000 3 0 no 0.000 0 0
1 66 SER QB 183 no 55.0 94.9 0.026 0.027 0.001 2 1 no 0.167 0 0
1 67 VAL QG 5 no 95.0 95.8 5.751 6.002 0.251 29 9 yes 1.163 2 6
1 68 GLY QA 175 yes 100.0 99.9 0.184 0.185 0.000 2 0 no 0.052 0 0
1 69 LYS QB 121 no 70.0 63.6 0.035 0.055 0.020 5 1 no 0.539 0 1
1 69 LYS QD 114 no 70.0 57.7 0.046 0.079 0.033 5 0 no 0.537 0 1
1 69 LYS QE 167 no 70.0 51.2 0.004 0.008 0.004 3 2 no 0.170 0 0
1 69 LYS QG 120 no 60.0 98.1 0.496 0.506 0.010 5 1 no 0.203 0 0
1 71 ASN QB 96 no 85.0 89.7 0.370 0.413 0.042 6 0 no 0.908 0 1
1 71 ASN QD 152 no 35.0 84.0 0.389 0.463 0.074 3 0 no 0.987 0 2
1 72 LYS QB 113 no 55.0 45.2 0.210 0.465 0.255 5 0 yes 1.671 3 8
1 72 LYS QD 166 no 10.0 100.0 0.001 0.001 0.000 3 2 no 0.000 0 0
1 72 LYS QE 187 no 80.0 54.1 0.006 0.012 0.005 2 2 no 0.283 0 0
1 72 LYS QG 200 no 80.0 11.3 0.001 0.012 0.011 1 1 no 0.283 0 0
1 73 ARG QB 119 no 5.0 1.0 0.000 0.000 0.000 5 1 no 0.009 0 0
1 73 ARG QG 191 no 70.0 30.2 0.009 0.030 0.021 1 0 no 0.729 0 1
1 74 LEU QB 108 no 80.0 96.8 0.139 0.143 0.005 6 3 no 0.294 0 0
1 74 LEU QD 13 no 70.0 53.5 1.265 2.366 1.101 18 5 yes 1.388 12 23
1 75 ARG QB 163 no 100.0 99.9 0.069 0.069 0.000 3 1 no 0.028 0 0
1 75 ARG QD 168 no 45.0 43.4 0.144 0.332 0.188 3 3 no 0.918 0 4
1 75 ARG QG 137 no 55.0 91.5 0.138 0.151 0.013 4 2 no 0.220 0 0
1 76 TYR QB 33 no 80.0 56.8 0.255 0.449 0.194 12 5 yes 1.689 16 23
1 77 VAL QG 40 no 85.0 76.9 3.815 4.961 1.146 11 4 yes 1.969 6 13
1 78 ASP QB 107 no 90.0 52.3 0.074 0.141 0.067 6 2 no 0.722 0 3
1 79 GLN QB 58 no 40.0 2.1 0.003 0.158 0.154 9 3 no 0.922 0 4
1 79 GLN QE 74 no 65.0 99.3 0.153 0.154 0.001 8 8 no 0.922 0 4
1 79 GLN QG 61 no 35.0 48.6 0.000 0.001 0.001 9 4 no 0.097 0 0
1 80 VAL QG 19 no 70.0 37.2 0.568 1.526 0.958 15 6 yes 2.031 5 17
1 81 LEU QB 42 yes 100.0 99.0 1.794 1.812 0.018 11 5 yes 0.585 0 17
1 81 LEU QD 4 no 95.0 91.9 13.595 14.795 1.201 30 15 yes 1.898 8 11
1 82 GLN QB 49 no 100.0 97.2 0.238 0.245 0.007 10 4 no 0.221 0 0
1 82 GLN QE 43 no 50.0 27.8 0.021 0.075 0.054 11 11 no 0.221 0 0
1 82 GLN QG 48 yes 90.0 98.9 0.104 0.105 0.001 10 3 no 0.105 0 0
1 83 LEU QB 47 yes 100.0 100.0 2.618 2.619 0.000 10 2 no 0.030 0 0
1 83 LEU QD 2 no 100.0 100.0 12.730 12.732 0.002 36 5 no 0.070 0 0
1 84 VAL QG 28 no 80.0 85.5 2.014 2.356 0.342 12 1 yes 1.424 1 11
1 85 TYR QB 103 no 70.0 16.9 0.003 0.015 0.013 6 1 no 0.319 0 0
1 86 LYS QB 162 no 0.0 0.0 0.000 0.000 0.000 3 1 no 0.012 0 0
1 86 LYS QD 109 no 65.0 40.9 0.026 0.065 0.038 6 4 no 0.546 0 1
1 86 LYS QE 141 no 40.0 12.6 0.006 0.050 0.044 4 4 no 0.363 0 0
1 86 LYS QG 190 no 95.0 91.4 0.006 0.006 0.001 1 0 no 0.357 0 0
1 87 ASP QB 37 no 5.0 25.4 0.000 0.000 0.000 11 0 no 0.018 0 0
1 88 GLY QA 63 no 70.0 100.0 0.155 0.155 0.000 8 0 no 0.025 0 0
1 89 SER QB 62 no 65.0 81.8 0.001 0.001 0.000 8 0 no 0.045 0 0
1 90 PRO QD 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 91 CYS QB 26 yes 85.0 90.6 0.168 0.186 0.018 13 6 no 0.421 0 0
1 92 PRO QB 173 no 50.0 100.0 0.048 0.048 0.000 2 0 no 0.000 0 0
1 92 PRO QD 73 no 45.0 91.1 0.184 0.202 0.018 8 4 no 0.334 0 0
1 92 PRO QG 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
1 93 SER QB 151 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 94 LYS QD 150 no 65.0 38.5 0.023 0.061 0.037 3 0 no 0.818 0 2
1 94 LYS QG 172 no 100.0 100.0 0.022 0.022 0.000 2 0 no 0.420 0 0
1 95 SER QB 149 no 70.0 42.9 0.012 0.027 0.015 3 0 no 0.519 0 2
1 96 GLY QA 112 no 100.0 100.0 0.007 0.007 0.000 5 0 no 0.384 0 0
1 97 LEU QB 125 no 95.0 19.3 0.004 0.023 0.018 5 3 no 0.421 0 0
1 97 LEU QD 69 no 55.0 96.7 0.149 0.154 0.005 8 2 no 0.722 0 1
1 98 SER QB 44 no 5.0 97.3 0.001 0.001 0.000 10 0 no 0.016 0 0
1 99 TYR QB 30 no 95.0 59.2 0.041 0.070 0.028 12 3 yes 1.108 15 20
1 100 LYS QB 102 no 30.0 61.5 0.229 0.373 0.144 6 1 no 0.764 0 2
1 100 LYS QD 148 no 35.0 100.0 0.317 0.317 0.000 3 0 no 0.027 0 0
1 100 LYS QE 161 no 45.0 23.7 0.066 0.276 0.211 3 1 no 0.883 0 8
1 100 LYS QG 147 yes 95.0 99.8 0.218 0.219 0.000 3 0 no 0.087 0 0
1 101 SER QB 81 no 40.0 85.5 0.015 0.017 0.003 7 1 no 0.173 0 0
1 102 VAL QG 10 no 100.0 100.0 2.376 2.377 0.000 19 5 no 0.054 0 0
1 103 ILE QG 51 no 100.0 100.0 2.377 2.377 0.001 9 0 no 0.027 0 0
1 104 SER QB 24 no 70.0 27.2 0.143 0.525 0.382 13 5 yes 1.109 1 5
1 105 PHE QB 16 no 100.0 91.7 1.493 1.629 0.136 16 3 no 0.054 0 0
1 105 PHE QD 199 no 75.0 94.5 0.048 0.051 0.003 1 1 no 0.231 0 0
1 106 VAL QG 9 no 95.0 96.3 10.028 10.416 0.388 21 6 yes 1.767 3 3
1 107 CYS QB 45 no 80.0 35.9 0.021 0.058 0.037 10 1 no 0.554 0 2
1 108 ARG QB 86 no 40.0 99.0 0.098 0.099 0.001 7 2 yes 1.412 13 20
1 109 PRO QB 146 no 100.0 100.0 0.040 0.040 0.000 3 0 no 0.228 0 0
1 109 PRO QD 105 yes 95.0 88.9 1.169 1.315 0.146 6 2 no 0.065 0 0
1 109 PRO QG 160 no 90.0 99.3 0.015 0.015 0.000 3 1 no 0.551 0 1
1 110 GLU QB 189 no 70.0 80.0 0.552 0.690 0.138 1 0 yes 1.108 7 14
1 110 GLU QG 145 no 35.0 76.3 0.053 0.070 0.017 3 0 no 0.288 0 0
1 112 GLY QA 124 no 30.0 95.1 0.029 0.030 0.001 5 3 no 0.098 0 0
1 113 PRO QB 133 no 100.0 99.9 0.042 0.042 0.000 4 1 no 0.919 0 1
1 113 PRO QD 72 yes 95.0 94.8 0.291 0.307 0.016 8 4 no 0.548 0 1
1 113 PRO QG 91 no 95.0 95.0 0.477 0.502 0.025 7 4 no 0.641 0 1
1 115 ASN QB 22 no 45.0 78.4 0.424 0.541 0.117 14 4 yes 1.044 1 3
1 115 ASN QD 60 no 60.0 93.7 0.874 0.932 0.058 9 4 no 0.787 0 2
1 116 ARG QB 89 no 95.0 6.2 0.006 0.092 0.087 7 3 no 0.187 0 0
1 116 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 116 ARG QG 186 yes 90.0 95.8 0.140 0.146 0.006 2 2 no 0.187 0 0
1 117 PRO QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QG 88 no 40.0 8.3 0.014 0.164 0.150 7 3 no 0.708 0 3
1 118 MET QB 170 no 75.0 67.2 0.045 0.067 0.022 2 0 no 0.380 0 0
1 118 MET QG 144 no 95.0 90.8 0.032 0.035 0.003 3 0 no 0.462 0 0
1 119 LEU QB 71 yes 95.0 97.7 0.109 0.112 0.003 8 4 no 0.187 0 0
1 119 LEU QD 6 no 95.0 95.5 12.890 13.498 0.608 26 9 yes 1.700 5 8
1 120 ILE QG 56 yes 100.0 99.9 1.058 1.059 0.001 9 2 no 0.128 0 0
1 121 SER QB 77 no 40.0 59.9 0.247 0.412 0.165 7 0 no 0.475 0 0
1 122 LEU QB 68 yes 100.0 99.4 0.128 0.129 0.001 8 2 no 0.360 0 0
1 122 LEU QD 7 no 90.0 95.3 11.129 11.680 0.551 24 6 yes 1.031 2 12
1 123 ASP QB 54 no 100.0 99.9 1.254 1.255 0.001 9 1 no 0.112 0 0
1 124 LYS QD 188 no 80.0 9.8 0.010 0.099 0.089 1 0 no 0.739 0 4
1 124 LYS QE 198 no 60.0 52.7 0.109 0.207 0.098 1 1 yes 1.039 1 6
1 124 LYS QG 182 no 45.0 26.9 0.057 0.213 0.156 2 1 yes 1.047 2 4
1 125 GLN QB 80 no 100.0 99.9 0.645 0.646 0.000 7 1 no 0.722 0 1
1 125 GLN QG 111 no 100.0 99.9 0.027 0.027 0.000 5 0 no 0.454 0 0
1 127 CYS QB 76 no 90.0 93.8 0.010 0.011 0.001 7 0 no 0.256 0 0
1 129 LEU QB 32 no 100.0 99.7 1.303 1.307 0.004 12 5 no 0.157 0 0
1 129 LEU QD 11 no 90.0 84.6 3.106 3.672 0.566 19 10 yes 1.752 4 9
1 130 PHE QB 95 yes 100.0 100.0 0.832 0.832 0.000 6 0 no 0.021 0 0
1 131 PHE QB 21 yes 100.0 99.4 0.167 0.168 0.001 14 1 no 0.046 0 0
1 132 SER QB 39 no 65.0 10.5 0.005 0.046 0.041 11 3 no 0.640 0 2
1 133 TRP QB 110 no 100.0 100.0 1.399 1.400 0.000 5 0 no 0.041 0 0
1 134 HIS QB 75 no 100.0 100.0 1.521 1.521 0.000 7 0 no 0.000 0 0
1 136 PRO QB 41 yes 90.0 97.3 1.257 1.291 0.034 11 5 no 0.785 0 1
1 136 PRO QD 23 no 55.0 91.7 0.018 0.020 0.002 13 5 no 0.143 0 0
1 136 PRO QG 132 no 90.0 87.0 0.001 0.001 0.000 4 1 no 0.034 0 0
1 137 LEU QB 169 yes 95.0 99.4 1.168 1.175 0.007 2 0 no 0.366 0 0
1 137 LEU QD 14 no 95.0 93.1 6.781 7.287 0.506 18 6 yes 1.537 3 3
1 139 CYS QB 67 no 65.0 48.2 0.699 1.451 0.752 8 1 yes 1.298 2 6
1 140 GLU QB 94 no 70.0 93.2 0.632 0.678 0.046 6 0 no 0.582 0 1
1 140 GLU QG 50 yes 95.0 94.4 0.121 0.129 0.007 9 0 no 0.348 0 0
1 141 LEU QB 159 no 70.0 100.0 0.092 0.092 0.000 3 1 no 0.000 0 0
1 141 LEU QD 131 no 30.0 26.5 0.011 0.041 0.030 4 1 no 0.386 0 0
stop_
save_
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