NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
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381195 |
1itf   |
4081 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1itf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 3.9
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 24
_Stereo_assign_list.Total_e_low_states 5.416
_Stereo_assign_list.Total_e_high_states 61.931
_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 1 CYS QB 25 no 100.0 85.3 0.406 0.476 0.070 9 4 no 0.429 0 0
1 3 LEU QB 112 no 37.5 45.6 0.025 0.054 0.029 2 2 no 0.670 0 2
1 3 LEU QD 29 no 16.7 92.9 0.054 0.058 0.004 8 4 no 0.191 0 0
1 4 PRO QB 128 no 100.0 100.0 1.789 1.789 0.000 1 0 no 0.058 0 0
1 4 PRO QD 53 no 95.8 84.4 0.172 0.204 0.032 5 4 no 0.670 0 2
1 7 HIS QB 66 no 95.8 66.1 0.021 0.031 0.011 4 0 no 0.156 0 0
1 9 LEU QD 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QB 126 no 100.0 100.0 0.066 0.066 0.000 1 0 no 0.000 0 0
1 15 LEU QD 13 no 100.0 95.3 2.030 2.130 0.100 15 3 no 0.421 0 0
1 17 LEU QB 40 no 100.0 95.6 0.527 0.552 0.025 6 0 no 0.260 0 0
1 17 LEU QD 26 no 91.7 87.9 0.133 0.151 0.018 8 0 no 0.419 0 0
1 18 LEU QB 107 no 100.0 100.0 0.399 0.399 0.000 2 0 no 0.000 0 0
1 18 LEU QD 1 no 95.8 96.7 0.736 0.762 0.025 33 4 no 0.255 0 0
1 20 GLN QB 85 no 100.0 100.0 0.838 0.838 0.000 3 2 no 0.000 0 0
1 20 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 GLN QG 82 yes 100.0 99.6 0.174 0.174 0.001 3 0 no 0.042 0 0
1 21 MET QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QD 105 no 41.7 34.8 0.026 0.076 0.049 2 0 no 0.517 0 2
1 23 LYS QB 81 no 62.5 16.7 0.030 0.177 0.148 3 0 no 0.596 0 7
1 23 LYS QD 39 no 83.3 63.5 0.031 0.049 0.018 6 0 no 0.506 0 1
1 25 SER QB 34 no 66.7 6.2 0.100 1.608 1.508 7 2 no 0.557 0 3
1 26 LEU QB 80 no 100.0 100.0 0.374 0.374 0.000 3 0 no 0.000 0 0
1 26 LEU QD 17 no 100.0 99.9 2.904 2.907 0.003 14 4 no 0.148 0 0
1 27 PHE QB 43 yes 100.0 98.7 1.532 1.552 0.020 6 4 no 0.507 0 1
1 29 CYS QB 33 no 100.0 99.8 0.522 0.523 0.001 7 2 no 0.080 0 0
1 30 LEU QB 125 no 95.8 66.3 0.034 0.052 0.017 1 0 no 0.352 0 0
1 30 LEU QD 24 no 41.7 36.8 0.026 0.071 0.045 9 2 no 0.441 0 0
1 32 ASP QB 111 no 100.0 0.0 0.000 0.006 0.006 2 2 no 0.282 0 0
1 35 ASP QB 79 no 0.0 0.0 0.000 0.000 0.000 3 0 no 0.030 0 0
1 36 PHE QB 124 no 100.0 100.0 0.769 0.769 0.000 1 0 no 0.016 0 0
1 37 GLY QA 123 no 75.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 PHE QE 129 no 100.0 100.0 1.016 1.016 0.000 1 1 no 0.000 0 0
1 39 PRO QB 122 no 8.3 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 39 PRO QD 49 no 100.0 93.2 0.126 0.135 0.009 5 0 no 0.135 0 0
1 39 PRO QG 121 no 4.2 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 GLN QB 104 no 16.7 97.4 0.001 0.001 0.000 2 0 no 0.023 0 0
1 42 GLU QB 78 no 100.0 77.0 0.033 0.043 0.010 3 0 no 0.542 0 1
1 43 PHE QB 36 no 70.8 67.3 0.020 0.030 0.010 7 4 no 0.322 0 0
1 44 GLY QA 103 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.177 0 0
1 47 PHE QB 84 no 100.0 0.0 0.000 0.027 0.027 3 1 no 0.369 0 0
1 53 ILE QG 70 no 20.8 93.0 0.002 0.002 0.000 4 2 no 0.038 0 0
1 54 PRO QB 69 no 100.0 100.0 0.563 0.563 0.000 4 2 no 0.055 0 0
1 54 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 VAL QG 6 no 100.0 78.1 0.673 0.862 0.189 25 3 no 0.413 0 0
1 56 LEU QB 120 no 100.0 100.0 0.353 0.353 0.000 1 0 no 0.000 0 0
1 56 LEU QD 14 no 100.0 95.7 2.134 2.230 0.096 15 4 no 0.535 0 2
1 57 HIS QB 28 no 100.0 100.0 0.064 0.064 0.000 8 2 no 0.026 0 0
1 59 MET QB 65 no 100.0 100.0 0.198 0.198 0.000 4 0 no 0.008 0 0
1 60 ILE QG 52 no 50.0 2.1 0.001 0.052 0.051 5 2 no 0.449 0 0
1 61 GLN QB 102 no 70.8 71.8 0.345 0.480 0.136 2 0 yes 0.985 0 15
1 61 GLN QE 64 no 33.3 88.9 0.025 0.028 0.003 4 0 no 0.205 0 0
1 62 GLN QB 77 no 100.0 96.1 0.520 0.541 0.021 3 0 no 0.164 0 0
1 62 GLN QG 101 no 70.8 35.8 0.039 0.108 0.069 2 0 no 0.584 0 2
1 64 PHE QB 51 no 100.0 100.0 0.577 0.577 0.000 5 2 no 0.000 0 0
1 65 ASN QB 119 no 66.7 65.1 0.376 0.577 0.202 1 0 yes 1.019 2 16
1 66 LEU QB 63 no 4.2 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QD 8 no 100.0 98.0 0.674 0.688 0.014 24 3 no 0.201 0 0
1 67 PHE QB 83 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.034 0 0
1 68 SER QB 18 no 100.0 98.6 0.282 0.287 0.004 12 0 no 0.068 0 0
1 76 TRP QB 35 no 100.0 73.8 0.037 0.050 0.013 7 4 no 0.237 0 0
1 77 ASP QB 21 no 100.0 99.9 0.894 0.895 0.001 10 6 no 0.111 0 0
1 78 GLU QB 100 no 100.0 98.5 0.624 0.633 0.009 2 0 no 0.101 0 0
1 78 GLU QG 99 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.255 0 0
1 80 LEU QB 109 no 100.0 100.0 2.032 2.032 0.000 2 2 no 0.028 0 0
1 80 LEU QD 11 no 100.0 99.8 0.710 0.711 0.001 17 10 no 0.111 0 0
1 81 LEU QB 62 no 100.0 88.3 0.043 0.048 0.006 4 0 no 0.090 0 0
1 81 LEU QD 4 no 100.0 87.4 1.126 1.289 0.163 27 6 no 0.342 0 0
1 83 LYS QB 98 yes 83.3 71.9 0.114 0.159 0.045 2 0 no 0.560 0 2
1 84 PHE QB 27 no 100.0 100.0 0.809 0.809 0.000 8 1 no 0.040 0 0
1 87 GLU QB 97 no 37.5 35.0 0.019 0.053 0.035 2 0 no 0.527 0 4
1 88 LEU QB 48 no 100.0 83.1 0.143 0.173 0.029 5 0 no 0.251 0 0
1 88 LEU QD 2 no 100.0 95.2 3.038 3.190 0.153 32 1 no 0.407 0 0
1 92 LEU QB 76 no 58.3 45.3 0.076 0.167 0.092 3 0 no 0.825 0 2
1 92 LEU QD 5 no 100.0 99.7 2.468 2.476 0.008 26 6 no 0.207 0 0
1 94 ASP QB 96 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.246 0 0
1 95 LEU QB 47 no 33.3 57.2 0.005 0.008 0.004 5 0 no 0.095 0 0
1 95 LEU QD 15 no 100.0 99.7 1.568 1.573 0.005 15 5 no 0.270 0 0
1 98 CYS QB 22 no 100.0 97.9 0.634 0.648 0.014 9 0 no 0.193 0 0
1 99 VAL QG 19 no 100.0 100.0 3.903 3.903 0.000 11 1 no 0.021 0 0
1 100 ILE QG 41 no 54.2 28.4 0.145 0.510 0.365 6 2 no 0.683 0 22
1 101 GLN QB 75 no 41.7 98.7 0.056 0.056 0.001 3 0 no 0.128 0 0
1 101 GLN QE 68 no 58.3 99.9 0.405 0.406 0.000 4 2 no 0.052 0 0
1 103 VAL QG 23 no 95.8 98.6 0.593 0.602 0.009 9 2 no 0.289 0 0
1 104 GLY QA 95 no 58.3 15.7 0.007 0.045 0.038 2 0 no 0.397 0 0
1 105 VAL QG 72 no 75.0 100.0 0.648 0.648 0.000 4 4 no 0.055 0 0
1 107 GLU QB 118 no 62.5 17.9 0.052 0.290 0.238 1 0 yes 1.088 3 9
1 109 PRO QB 94 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.335 0 0
1 116 ILE QG 67 no 100.0 99.6 0.640 0.642 0.002 4 1 no 0.090 0 0
1 117 LEU QB 93 no 54.2 95.1 0.115 0.121 0.006 2 0 no 0.133 0 0
1 117 LEU QD 31 no 100.0 99.0 0.623 0.629 0.006 7 0 no 0.176 0 0
1 119 VAL QG 10 no 100.0 88.0 0.138 0.157 0.019 21 2 no 0.230 0 0
1 122 TYR QB 46 no 91.7 30.6 0.000 0.001 0.001 5 0 no 0.129 0 0
1 123 PHE QB 45 no 100.0 99.7 0.277 0.278 0.001 5 0 no 0.051 0 0
1 124 GLN QB 44 no 91.7 58.2 0.009 0.016 0.007 5 0 no 0.097 0 0
1 125 ARG QB 30 no 83.3 99.9 0.011 0.011 0.000 7 0 no 0.013 0 0
1 126 ILE QG 38 no 100.0 99.9 0.006 0.006 0.000 6 0 no 0.180 0 0
1 128 LEU QB 92 no 75.0 80.3 0.263 0.328 0.065 2 0 no 0.653 0 3
1 129 TYR QB 61 no 100.0 99.7 0.298 0.298 0.001 4 0 no 0.060 0 0
1 130 LEU QD 3 no 100.0 99.2 1.603 1.616 0.013 29 7 no 0.201 0 0
1 131 LYS QB 91 no 91.7 100.0 0.098 0.098 0.000 2 0 no 0.002 0 0
1 131 LYS QG 117 no 33.3 1.6 0.001 0.076 0.075 1 0 no 0.782 0 4
1 132 GLU QB 60 no 70.8 54.7 0.021 0.039 0.018 4 0 no 0.225 0 0
1 132 GLU QG 116 no 54.2 14.5 0.013 0.092 0.079 1 0 no 0.548 0 4
1 133 LYS QB 59 no 100.0 99.3 0.209 0.210 0.001 4 0 no 0.068 0 0
1 133 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 LYS QE 115 no 45.8 6.3 0.008 0.125 0.117 1 0 yes 1.173 2 2
1 135 TYR QB 114 no 100.0 99.9 0.697 0.698 0.000 1 0 no 0.037 0 0
1 136 SER QB 57 no 62.5 98.8 0.231 0.234 0.003 4 0 no 0.213 0 0
1 137 PRO QB 113 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.115 0 0
1 138 CYS QB 56 no 100.0 98.1 0.004 0.004 0.000 4 0 no 0.163 0 0
1 140 TRP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 142 VAL QG 9 no 100.0 97.0 1.839 1.896 0.057 23 4 no 0.302 0 0
1 143 VAL QG 7 no 100.0 91.7 0.701 0.764 0.064 25 4 no 0.337 0 0
1 144 ARG QB 37 no 100.0 90.7 0.248 0.274 0.025 6 0 no 0.379 0 0
1 146 GLU QB 90 no 91.7 97.7 0.367 0.375 0.009 2 0 no 0.293 0 0
1 146 GLU QG 89 yes 91.7 85.8 0.101 0.118 0.017 2 0 no 0.402 0 0
1 147 ILE QG 50 no 100.0 99.5 0.231 0.232 0.001 5 1 no 0.054 0 0
1 148 MET QB 88 no 100.0 71.4 0.005 0.008 0.002 2 0 no 0.430 0 0
1 148 MET QG 42 no 58.3 36.5 0.075 0.205 0.131 6 4 no 0.536 0 7
1 149 ARG QB 54 no 100.0 85.9 0.059 0.068 0.010 4 0 no 0.215 0 0
1 149 ARG QD 108 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.129 0 0
1 150 SER QB 74 no 95.8 99.4 0.020 0.020 0.000 3 0 no 0.382 0 0
1 153 LEU QB 32 no 100.0 99.2 3.156 3.181 0.025 7 1 no 0.322 0 0
1 153 LEU QD 12 no 100.0 93.6 0.418 0.447 0.029 16 5 no 0.247 0 0
1 154 SER QB 20 yes 87.5 56.7 0.171 0.302 0.131 10 3 no 0.535 0 5
1 157 LEU QD 16 no 100.0 98.1 1.914 1.951 0.037 14 4 no 0.303 0 0
1 159 GLU QB 87 no 45.8 18.9 0.052 0.277 0.224 2 0 no 0.824 0 11
1 161 LEU QD 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0
stop_
save_
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