NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628822 |
5wlp   |
27081 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5wlp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_Stereo_assign_list.Swap_count 88
_Stereo_assign_list.Swap_percentage 58.7
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 7.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 24.713
_Stereo_assign_list.Total_e_high_states 337.910
_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 ASN QB 132 yes 95.0 99.8 1.010 1.012 0.002 3 0 no 0.154 0 0
1 5 ASN QB 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 MET QB 148 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 PRO QB 131 yes 85.0 93.7 0.710 0.758 0.048 3 0 no 0.314 0 0
1 10 PRO QD 70 yes 80.0 90.2 0.114 0.127 0.012 9 0 no 0.134 0 0
1 11 LYS QB 143 no 55.0 99.1 0.545 0.550 0.005 2 0 yes 1.446 6 11
1 12 LEU QB 130 yes 100.0 99.6 1.520 1.526 0.006 3 0 no 0.159 0 0
1 12 LEU QD 126 no 90.0 99.1 2.177 2.196 0.020 4 0 no 0.271 0 0
1 16 GLN QB 142 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.141 0 0
1 17 LYS QB 147 no 70.0 99.7 0.549 0.550 0.001 1 0 yes 1.689 4 6
1 19 PRO QB 141 yes 100.0 99.8 1.511 1.514 0.003 2 0 no 0.124 0 0
1 21 PHE QB 104 yes 100.0 99.9 1.802 1.804 0.002 6 1 no 0.102 0 0
1 22 ARG QB 42 yes 100.0 92.7 0.320 0.345 0.025 11 1 no 0.190 0 0
1 22 ARG QD 31 yes 100.0 98.7 1.162 1.178 0.015 13 3 no 0.165 0 0
1 22 ARG QG 101 yes 100.0 100.0 0.362 0.362 0.000 6 0 no 0.040 0 0
1 23 LEU QB 73 yes 100.0 99.9 0.163 0.163 0.000 9 2 no 0.022 0 0
1 23 LEU QD 5 no 100.0 87.5 21.710 24.822 3.112 29 9 no 0.112 0 0
1 24 LEU QB 36 yes 100.0 88.8 3.001 3.378 0.377 12 3 no 0.021 0 0
1 24 LEU QD 4 no 100.0 89.7 8.743 9.750 1.007 32 7 no 0.173 0 0
1 26 LEU QB 110 no 100.0 100.0 0.003 0.003 0.000 6 3 no 0.000 0 0
1 26 LEU QD 26 no 100.0 99.9 4.574 4.576 0.002 14 5 no 0.091 0 0
1 27 GLY QA 17 no 100.0 87.6 2.193 2.502 0.310 16 4 no 0.404 0 0
1 28 ARG QB 96 yes 75.0 95.7 0.246 0.257 0.011 7 1 no 0.294 0 0
1 30 GLY QA 35 yes 85.0 71.3 0.411 0.576 0.165 12 3 no 0.163 0 0
1 33 PHE QB 47 yes 100.0 99.8 0.499 0.500 0.001 11 3 no 0.053 0 0
1 34 TYR QB 37 yes 100.0 100.0 0.813 0.813 0.000 12 4 no 0.035 0 0
1 35 GLN QB 57 no 100.0 85.0 0.031 0.037 0.006 10 1 no 0.126 0 0
1 35 GLN QE 135 no 40.0 77.7 0.067 0.086 0.019 3 1 no 0.227 0 0
1 35 GLN QG 23 yes 100.0 97.9 0.622 0.635 0.013 14 1 no 0.181 0 0
1 36 SER QB 115 no 80.0 93.4 0.098 0.105 0.007 5 0 no 0.530 0 1
1 37 ILE QG 33 no 95.0 93.0 0.007 0.008 0.001 12 0 no 0.105 0 0
1 38 PRO QB 125 yes 100.0 99.9 0.161 0.161 0.000 4 0 no 0.028 0 0
1 38 PRO QD 28 yes 100.0 98.6 3.816 3.870 0.054 13 1 no 0.084 0 0
1 39 LYS QB 114 no 65.0 95.9 0.402 0.419 0.017 5 0 yes 0.924 0 12
1 40 GLU QB 85 yes 100.0 99.9 1.028 1.029 0.001 8 0 no 0.111 0 0
1 40 GLU QG 84 yes 100.0 96.6 1.463 1.514 0.051 8 0 no 0.305 0 0
1 41 TYR QB 64 yes 100.0 99.9 0.148 0.148 0.000 10 3 no 0.023 0 0
1 42 GLN QB 45 yes 100.0 100.0 1.853 1.853 0.000 11 2 no 0.029 0 0
1 42 GLN QE 77 no 20.0 99.9 0.195 0.196 0.000 9 4 no 0.061 0 0
1 42 GLN QG 27 yes 100.0 100.0 3.921 3.922 0.002 13 0 no 0.074 0 0
1 43 SER QB 121 no 30.0 99.7 0.749 0.751 0.002 5 1 yes 1.662 6 6
1 44 LEU QB 56 yes 100.0 99.9 3.450 3.454 0.004 10 1 no 0.109 0 0
1 44 LEU QD 98 no 100.0 99.8 6.293 6.307 0.014 7 2 no 0.304 0 0
1 46 GLU QB 60 yes 100.0 99.9 1.312 1.313 0.001 10 2 no 0.085 0 0
1 46 GLU QG 59 yes 95.0 89.9 0.179 0.200 0.020 10 2 no 0.188 0 0
1 47 LEU QB 107 yes 100.0 100.0 1.348 1.348 0.000 6 2 no 0.061 0 0
1 47 LEU QD 9 no 100.0 99.3 3.332 3.356 0.023 23 7 no 0.122 0 0
1 49 LYS QG 94 yes 95.0 99.0 1.319 1.333 0.014 7 0 no 0.172 0 0
1 50 TYR QB 120 yes 80.0 97.1 0.248 0.255 0.007 5 1 no 0.182 0 0
1 53 SER QB 140 no 65.0 99.6 0.239 0.240 0.001 2 0 yes 1.498 2 3
1 57 PRO QB 146 yes 100.0 100.0 0.176 0.176 0.000 1 0 no 0.000 0 0
1 57 PRO QD 38 yes 100.0 94.5 0.360 0.381 0.021 11 0 no 0.150 0 0
1 57 PRO QG 139 no 100.0 96.9 0.078 0.080 0.002 2 0 yes 1.265 1 1
1 58 GLN QE 22 no 100.0 99.7 1.371 1.375 0.004 14 0 no 0.126 0 0
1 58 GLN QG 41 yes 100.0 97.2 3.844 3.955 0.111 11 1 no 0.182 0 0
1 59 TYR QB 25 yes 100.0 99.9 1.314 1.315 0.001 14 2 no 0.060 0 0
1 61 GLY QA 79 yes 100.0 93.8 5.514 5.881 0.367 9 7 no 0.101 0 0
1 62 ILE QG 128 yes 90.0 99.7 0.627 0.629 0.002 4 3 no 0.068 0 0
1 63 VAL QG 8 yes 100.0 95.2 8.355 8.780 0.425 24 5 no 0.212 0 0
1 64 ILE QG 124 yes 100.0 99.9 1.210 1.211 0.001 4 0 no 0.060 0 0
1 65 ILE QG 88 yes 100.0 99.9 0.745 0.746 0.000 8 1 no 0.055 0 0
1 66 PHE QB 24 yes 100.0 98.6 2.331 2.363 0.033 14 2 no 0.141 0 0
1 67 GLN QB 109 yes 100.0 99.8 1.456 1.460 0.003 6 3 no 0.108 0 0
1 67 GLN QE 89 no 90.0 98.9 0.301 0.305 0.003 8 3 no 0.102 0 0
1 68 GLU QB 122 no 90.0 9.6 0.002 0.019 0.017 5 2 no 0.486 0 0
1 68 GLU QG 55 yes 90.0 92.7 0.181 0.195 0.014 10 1 no 0.322 0 0
1 69 LEU QB 134 yes 90.0 99.3 0.631 0.635 0.004 3 1 no 0.151 0 0
1 69 LEU QD 76 no 75.0 98.4 1.205 1.226 0.020 9 4 no 0.213 0 0
1 70 ARG QB 123 no 90.0 80.8 0.056 0.069 0.013 4 0 no 0.330 0 0
1 71 GLU QB 119 yes 100.0 100.0 0.554 0.554 0.000 5 1 no 0.000 0 0
1 72 MET QB 53 yes 100.0 100.0 0.124 0.124 0.000 10 0 no 0.000 0 0
1 73 VAL QG 11 yes 100.0 99.1 9.243 9.327 0.084 20 5 no 0.381 0 0
1 75 LEU QB 118 no 100.0 97.6 0.035 0.036 0.001 5 1 no 0.363 0 0
1 75 LEU QD 14 no 100.0 96.8 19.250 19.879 0.629 18 3 no 0.204 0 0
1 76 LEU QB 66 no 100.0 99.8 0.074 0.074 0.000 10 5 no 0.381 0 0
1 76 LEU QD 1 no 100.0 91.6 28.771 31.395 2.623 38 12 no 0.085 0 0
1 77 ASN QB 44 yes 100.0 45.9 1.553 3.381 1.828 11 2 yes 1.400 4 4
1 77 ASN QD 34 no 80.0 98.7 1.337 1.354 0.017 12 3 no 0.143 0 0
1 78 ARG QB 69 yes 100.0 99.8 0.936 0.938 0.002 9 0 no 0.102 0 0
1 78 ARG QD 106 yes 100.0 100.0 1.156 1.156 0.000 6 2 no 0.049 0 0
1 78 ARG QG 117 yes 95.0 97.2 0.473 0.486 0.014 5 1 no 0.191 0 0
1 79 ILE QG 95 no 85.0 100.0 0.107 0.107 0.000 7 1 no 0.000 0 0
1 80 VAL QG 3 yes 100.0 80.4 11.693 14.548 2.855 33 8 no 0.162 0 0
1 81 GLN QB 18 no 60.0 47.9 1.246 2.604 1.358 16 5 yes 1.840 20 36
1 81 GLN QE 50 no 70.0 48.9 0.423 0.866 0.443 11 6 no 0.131 0 0
1 81 GLN QG 113 yes 95.0 98.9 0.941 0.952 0.011 5 0 no 0.166 0 0
1 82 TYR QB 93 yes 100.0 100.0 2.499 2.499 0.000 7 0 no 0.036 0 0
1 84 GLN QB 58 yes 100.0 99.9 4.773 4.778 0.005 10 2 no 0.091 0 0
1 85 GLY QA 133 no 100.0 98.8 0.014 0.014 0.000 3 1 no 0.058 0 0
1 86 LYS QB 116 yes 95.0 99.4 0.365 0.368 0.002 5 1 no 0.092 0 0
1 87 PRO QB 49 yes 95.0 72.4 2.467 3.409 0.942 11 6 no 0.101 0 0
1 87 PRO QD 150 no 100.0 100.0 0.027 0.027 0.000 1 1 no 0.681 0 1
1 88 VAL QG 13 yes 100.0 93.9 9.730 10.359 0.629 18 2 no 0.035 0 0
1 89 ILE QG 78 yes 100.0 99.1 0.897 0.905 0.008 9 5 no 0.172 0 0
1 90 PRO QB 103 yes 100.0 100.0 1.787 1.788 0.001 6 1 no 0.068 0 0
1 91 ILE QG 52 yes 100.0 100.0 2.602 2.602 0.000 10 0 no 0.045 0 0
1 92 CYS QB 92 yes 85.0 96.0 0.216 0.225 0.009 7 0 no 0.231 0 0
1 95 GLY QA 145 no 95.0 98.9 0.043 0.043 0.000 1 0 no 0.928 0 1
1 96 GLN QE 12 no 100.0 62.1 0.034 0.055 0.021 19 7 no 0.486 0 0
1 97 VAL QG 83 no 45.0 95.5 1.101 1.153 0.052 8 0 yes 2.259 10 22
1 98 ILE QG 87 yes 85.0 99.5 0.188 0.189 0.001 8 1 no 0.080 0 0
1 99 GLN QB 75 yes 100.0 99.0 0.732 0.740 0.008 9 4 no 0.102 0 0
1 99 GLN QE 63 no 100.0 87.5 1.356 1.549 0.193 10 3 no 0.135 0 0
1 100 VAL QG 20 no 45.0 54.6 0.040 0.074 0.034 15 3 no 0.479 0 0
1 101 LYS QB 82 yes 100.0 99.7 2.041 2.047 0.005 8 0 no 0.157 0 0
1 102 ASN QB 29 no 80.0 61.4 0.039 0.063 0.024 13 2 no 0.338 0 0
1 102 ASN QD 81 no 100.0 99.4 0.816 0.821 0.005 8 0 no 0.154 0 0
1 103 VAL QG 10 yes 100.0 99.7 5.081 5.094 0.013 22 4 no 0.134 0 0
1 104 LEU QB 46 yes 100.0 100.0 0.600 0.600 0.000 11 3 no 0.000 0 0
1 104 LEU QD 7 no 100.0 95.4 16.481 17.275 0.794 28 9 no 0.237 0 0
1 105 LYS QB 86 no 30.0 75.2 0.719 0.957 0.237 8 1 yes 1.410 10 17
1 105 LYS QG 102 yes 85.0 97.4 1.035 1.063 0.028 6 1 no 0.237 0 0
1 107 PHE QB 48 yes 100.0 100.0 0.977 0.977 0.000 11 4 no 0.050 0 0
1 108 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ARG QB 100 yes 100.0 98.9 0.386 0.391 0.004 6 0 no 0.079 0 0
1 110 ASN QB 62 yes 100.0 48.4 1.545 3.189 1.644 10 3 no 0.114 0 0
1 110 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 111 LYS QB 127 yes 100.0 100.0 2.669 2.669 0.001 4 1 no 0.053 0 0
1 112 LEU QB 61 no 100.0 100.0 0.060 0.060 0.000 10 3 no 0.398 0 0
1 112 LEU QD 15 no 100.0 99.9 8.514 8.524 0.011 17 6 no 0.158 0 0
1 113 VAL QG 6 yes 100.0 99.9 11.039 11.053 0.014 28 8 no 0.286 0 0
1 114 LYS QB 71 yes 100.0 97.4 1.112 1.141 0.030 9 1 no 0.681 0 1
1 115 LEU QB 74 no 40.0 97.1 0.171 0.176 0.005 9 3 yes 1.324 2 2
1 115 LEU QD 30 no 100.0 96.6 0.852 0.882 0.030 13 3 no 0.341 0 0
1 116 LEU QB 108 yes 100.0 100.0 1.481 1.481 0.000 6 3 no 0.015 0 0
1 116 LEU QD 21 no 65.0 63.8 0.743 1.165 0.421 15 7 no 0.128 0 0
1 117 PHE QB 65 yes 90.0 75.6 1.638 2.166 0.528 10 5 no 0.160 0 0
1 119 PRO QB 129 no 70.0 99.3 0.124 0.125 0.001 3 0 no 0.474 0 0
1 120 VAL QG 2 yes 100.0 97.4 7.136 7.323 0.187 34 8 no 0.498 0 0
1 124 ASN QB 19 no 50.0 55.7 0.039 0.070 0.031 15 2 no 0.498 0 0
1 124 ASN QD 43 no 100.0 99.9 0.905 0.906 0.001 11 2 no 0.074 0 0
1 126 ARG QG 91 yes 100.0 99.9 0.640 0.641 0.001 7 0 no 0.061 0 0
1 127 ASP QB 32 no 50.0 71.1 0.051 0.072 0.021 13 5 no 0.769 0 1
1 128 LEU QB 51 yes 100.0 99.9 1.261 1.262 0.001 10 0 no 0.081 0 0
1 131 MET QB 40 yes 100.0 99.0 0.553 0.559 0.005 11 1 no 0.149 0 0
1 131 MET QG 137 yes 100.0 98.4 0.112 0.114 0.002 2 0 no 0.142 0 0
1 132 PHE QB 90 yes 100.0 99.4 2.076 2.088 0.012 7 0 no 0.158 0 0
1 133 GLN QB 112 yes 100.0 100.0 3.598 3.598 0.000 5 0 no 0.032 0 0
1 133 GLN QG 99 no 60.0 52.3 0.012 0.024 0.011 6 0 no 0.370 0 0
1 135 LEU QB 68 yes 100.0 99.5 0.477 0.480 0.002 9 0 no 0.195 0 0
1 136 GLN QB 80 yes 100.0 99.7 2.040 2.045 0.006 8 0 no 0.174 0 0
1 137 ASP QB 67 yes 100.0 99.9 0.183 0.183 0.000 9 0 no 0.030 0 0
1 138 LEU QB 54 yes 80.0 97.6 0.416 0.427 0.010 10 1 no 0.185 0 0
1 138 LEU QD 16 no 85.0 74.9 7.084 9.454 2.371 16 4 no 0.271 0 0
1 139 SER QB 39 yes 100.0 99.1 2.960 2.988 0.028 11 1 no 0.187 0 0
1 140 LEU QB 111 no 85.0 63.6 0.002 0.004 0.001 5 0 no 0.160 0 0
1 141 GLU QG 72 yes 95.0 99.8 2.278 2.283 0.005 9 2 no 0.137 0 0
1 144 GLU QB 97 yes 85.0 98.7 0.260 0.264 0.003 7 2 no 0.175 0 0
1 144 GLU QG 105 no 40.0 22.8 0.006 0.025 0.019 6 2 no 0.364 0 0
1 145 ASP QB 136 no 95.0 99.8 0.015 0.015 0.000 2 0 no 0.390 0 0
stop_
save_
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