NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
624837 |
6evq   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6evq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 170
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 14.7
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 11.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 31.594
_Stereo_assign_list.Total_e_high_states 315.077
_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 ASP QB 120 no 85.0 85.7 0.005 0.005 0.001 6 0 no 0.309 0 0
1 2 GLU QB 127 yes 100.0 83.0 0.304 0.366 0.062 5 2 no 0.354 0 0
1 2 GLU QG 91 yes 85.0 64.0 0.110 0.172 0.062 11 5 no 0.354 0 0
1 5 GLU QB 49 no 90.0 62.8 0.592 0.943 0.351 19 10 yes 1.192 1 3
1 5 GLU QG 65 no 35.0 100.0 0.009 0.009 0.000 16 6 no 0.000 0 0
1 6 LEU QB 54 no 100.0 100.0 2.216 2.216 0.000 18 8 no 0.000 0 0
1 6 LEU QD 7 no 100.0 98.1 18.370 18.721 0.351 56 32 no 0.671 0 1
1 7 MET QB 66 no 100.0 100.0 0.010 0.010 0.000 16 7 no 0.108 0 0
1 7 MET QG 23 no 100.0 95.2 0.918 0.964 0.046 25 11 no 0.261 0 0
1 8 GLN QB 109 no 95.0 70.0 0.077 0.111 0.033 8 5 no 0.495 0 0
1 8 GLN QE 131 no 100.0 99.0 1.057 1.068 0.011 5 4 no 0.178 0 0
1 8 GLN QG 106 yes 80.0 88.0 0.341 0.387 0.046 9 5 no 0.448 0 0
1 9 GLN QB 35 no 75.0 90.6 0.016 0.017 0.002 23 13 no 0.517 0 1
1 9 GLN QE 84 no 100.0 93.1 0.787 0.846 0.058 13 11 no 0.517 0 1
1 9 GLN QG 22 no 95.0 44.8 0.034 0.076 0.042 26 18 no 0.419 0 0
1 10 VAL QG 9 no 100.0 93.5 7.270 7.780 0.509 49 32 yes 1.073 1 9
1 11 LYS QB 61 no 80.0 84.7 3.503 4.136 0.633 17 12 yes 1.236 1 17
1 11 LYS QD 103 no 50.0 37.5 0.318 0.847 0.529 10 7 yes 0.911 0 32
1 11 LYS QE 130 no 45.0 29.7 0.353 1.189 0.835 5 4 yes 1.821 3 6
1 11 LYS QG 60 no 35.0 94.8 0.047 0.050 0.003 17 11 no 0.000 0 0
1 12 VAL QG 20 no 100.0 92.1 4.263 4.627 0.365 26 9 no 0.448 0 0
1 13 LEU QB 57 yes 85.0 88.0 0.277 0.315 0.038 18 10 no 0.000 0 0
1 13 LEU QD 8 no 100.0 94.4 9.510 10.070 0.560 54 36 yes 1.034 1 12
1 14 LYS QB 95 yes 100.0 100.0 0.169 0.169 0.000 11 9 no 0.000 0 0
1 14 LYS QD 34 yes 100.0 99.7 2.129 2.134 0.005 23 13 no 0.147 0 0
1 14 LYS QE 51 no 55.0 48.7 0.144 0.297 0.152 19 12 no 0.965 0 6
1 14 LYS QG 56 no 65.0 67.0 0.333 0.497 0.164 18 10 no 0.666 0 6
1 15 LEU QB 24 yes 100.0 100.0 0.644 0.644 0.000 25 13 no 0.000 0 0
1 15 LEU QD 50 no 100.0 97.1 20.026 20.620 0.595 19 12 yes 1.036 2 13
1 17 VAL QG 10 no 100.0 92.1 5.430 5.893 0.463 43 23 yes 0.998 0 10
1 18 GLU QB 55 no 65.0 42.2 0.250 0.592 0.342 18 9 yes 0.983 0 13
1 18 GLU QG 115 no 40.0 0.7 0.001 0.095 0.095 7 2 no 0.518 0 1
1 19 ASP QB 86 no 55.0 100.0 0.155 0.155 0.000 12 1 no 0.000 0 0
1 20 LEU QB 48 no 100.0 100.0 0.086 0.086 0.000 19 10 no 0.000 0 0
1 20 LEU QD 6 no 100.0 95.2 19.534 20.514 0.980 59 33 no 0.438 0 0
1 21 GLU QB 39 yes 100.0 100.0 0.710 0.710 0.000 22 9 no 0.000 0 0
1 21 GLU QG 42 no 50.0 54.1 0.191 0.354 0.162 21 12 no 0.000 0 0
1 22 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 13 9 no 0.000 0 0
1 22 LYS QE 102 no 70.0 49.4 0.759 1.537 0.778 10 6 yes 1.534 6 14
1 22 LYS QG 28 yes 95.0 44.2 0.111 0.252 0.140 25 15 no 0.727 0 5
1 23 GLU QB 90 yes 100.0 99.9 0.377 0.377 0.000 11 5 no 0.059 0 0
1 23 GLU QG 81 yes 100.0 99.9 0.467 0.467 0.001 13 8 no 0.072 0 0
1 24 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 17 7 no 0.000 0 0
1 24 ARG QD 21 no 65.0 67.5 0.092 0.136 0.044 26 12 no 0.586 0 3
1 24 ARG QG 101 no 35.0 15.0 0.034 0.228 0.193 10 6 no 0.795 0 6
1 25 ASP QB 98 no 10.0 100.0 0.006 0.006 0.000 10 2 no 0.000 0 0
1 26 PHE QB 29 no 100.0 2.6 0.075 2.830 2.755 24 9 yes 1.283 40 40
1 27 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 28 PHE QB 68 no 100.0 100.0 0.001 0.001 0.000 15 1 no 0.083 0 0
1 29 GLY QA 71 no 95.0 99.9 0.089 0.089 0.000 14 4 no 0.039 0 0
1 30 LYS QB 44 yes 100.0 99.0 0.151 0.152 0.001 21 14 no 0.105 0 0
1 30 LYS QD 94 no 55.0 96.0 0.006 0.006 0.000 11 8 no 0.041 0 0
1 30 LYS QE 33 no 45.0 67.2 0.357 0.531 0.174 23 10 no 0.358 0 0
1 30 LYS QG 92 no 30.0 83.1 0.004 0.005 0.001 11 6 no 0.000 0 0
1 31 LEU QB 11 no 100.0 99.4 9.857 9.914 0.056 34 19 no 0.271 0 0
1 31 LEU QD 2 no 100.0 98.5 13.086 13.285 0.199 76 45 no 0.341 0 0
1 32 ARG QB 26 yes 100.0 99.6 2.543 2.554 0.011 25 14 no 0.184 0 0
1 32 ARG QD 16 no 100.0 83.5 1.518 1.818 0.300 28 17 no 0.437 0 0
1 32 ARG QG 17 yes 100.0 66.9 0.149 0.223 0.074 28 18 no 0.234 0 0
1 33 ASN QB 63 no 100.0 99.5 0.613 0.616 0.003 16 5 no 0.233 0 0
1 33 ASN QD 69 yes 80.0 92.8 0.384 0.414 0.030 15 5 no 0.263 0 0
1 35 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 35 GLU QG 27 no 85.0 96.4 0.303 0.314 0.011 25 15 no 0.340 0 0
1 36 LEU QB 53 yes 100.0 100.0 0.595 0.595 0.000 18 6 no 0.000 0 0
1 36 LEU QD 13 no 100.0 94.2 10.080 10.702 0.622 29 22 no 0.227 0 0
1 37 ILE QG 114 no 100.0 69.1 5.587 8.090 2.503 7 2 no 0.126 0 0
1 38 CYS QB 64 no 100.0 100.0 0.115 0.115 0.000 16 6 no 0.000 0 0
1 39 GLN QB 37 no 80.0 98.8 0.035 0.035 0.000 23 16 no 0.091 0 0
1 39 GLN QE 70 no 100.0 98.8 0.118 0.119 0.001 15 10 no 0.091 0 0
1 39 GLN QG 58 no 50.0 42.6 0.149 0.351 0.201 18 12 yes 0.742 0 10
1 40 GLU QB 32 no 100.0 98.0 0.373 0.381 0.008 24 16 no 0.145 0 0
1 40 GLU QG 99 yes 90.0 91.1 0.503 0.552 0.049 10 5 no 0.760 0 2
1 41 ASN QB 12 yes 100.0 100.0 0.331 0.331 0.000 29 21 no 0.089 0 0
1 41 ASN QD 30 yes 100.0 97.0 1.485 1.531 0.046 24 13 no 0.262 0 0
1 42 GLU QB 80 no 60.0 68.8 0.108 0.157 0.049 13 6 no 0.320 0 0
1 42 GLU QG 73 no 40.0 60.5 1.043 1.723 0.680 14 5 yes 1.495 20 25
1 43 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 44 GLU QB 74 no 75.0 100.0 0.184 0.184 0.000 14 7 no 0.000 0 0
1 44 GLU QG 100 no 85.0 33.3 0.025 0.074 0.050 10 6 no 0.761 0 3
1 45 ASN QB 67 no 65.0 4.1 0.000 0.004 0.004 16 9 no 0.132 0 0
1 45 ASN QD 122 no 50.0 77.4 0.019 0.025 0.006 6 4 no 0.132 0 0
1 46 ASP QB 18 no 100.0 100.0 0.298 0.298 0.000 27 15 no 0.000 0 0
1 47 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 19 14 no 0.000 0 0
1 47 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 23 16 no 0.000 0 0
1 47 PRO QG 89 no 100.0 100.0 0.686 0.686 0.000 12 8 no 0.000 0 0
1 48 VAL QG 4 no 100.0 86.3 10.348 11.986 1.638 61 44 no 0.458 0 0
1 49 LEU QB 14 no 100.0 100.0 0.782 0.782 0.000 28 12 no 0.000 0 0
1 49 LEU QD 1 no 100.0 94.5 26.617 28.169 1.552 84 43 yes 1.241 16 20
1 50 GLN QB 41 no 100.0 68.9 0.000 0.000 0.000 22 13 no 0.071 0 0
1 50 GLN QE 77 no 100.0 89.2 0.533 0.598 0.065 14 12 no 0.440 0 0
1 50 GLN QG 87 no 60.0 36.0 0.031 0.087 0.056 12 7 no 0.440 0 0
1 51 ARG QB 15 no 100.0 95.6 0.005 0.005 0.000 28 16 no 0.265 0 0
1 51 ARG QD 40 no 90.0 84.4 1.948 2.308 0.360 22 10 yes 1.521 3 4
1 51 ARG QG 31 no 20.0 100.0 0.006 0.006 0.000 24 14 no 0.000 0 0
1 53 VAL QG 5 no 100.0 98.2 33.190 33.784 0.594 60 26 no 0.760 0 2
1 54 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 ILE QG 19 no 100.0 99.3 0.965 0.972 0.007 26 6 no 0.116 0 0
1 56 LEU QB 25 no 100.0 100.0 1.985 1.985 0.000 25 14 no 0.043 0 0
1 56 LEU QD 3 no 100.0 98.6 15.368 15.588 0.220 65 26 no 0.493 0 0
1 57 TYR QB 47 no 100.0 1.0 0.014 1.431 1.417 19 7 yes 1.082 7 40
1 60 ASP QB 78 no 95.0 46.0 0.001 0.001 0.001 13 0 no 0.159 0 0
1 61 GLU QB 72 no 50.0 61.7 0.030 0.049 0.019 14 5 no 0.466 0 0
1 61 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 62 GLY QA 126 no 90.0 95.2 0.175 0.184 0.009 5 1 no 0.289 0 0
1 63 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 64 VAL QG 107 no 100.0 100.0 1.538 1.538 0.000 8 0 no 0.037 0 0
1 65 ILE QG 97 no 45.0 7.8 0.014 0.180 0.166 10 0 no 0.664 0 3
1 66 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 66 PRO QD 75 no 100.0 99.6 0.057 0.058 0.000 14 8 no 0.439 0 0
1 66 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 67 ASP QB 136 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 68 GLU QG 155 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 GLY QA 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 GLY QA 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 2 GLU QG 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 5 GLU QB 170 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 6 LEU QB 154 yes 100.0 99.4 0.185 0.187 0.001 2 2 no 0.074 0 0
2 6 LEU QD 38 no 100.0 97.9 9.198 9.398 0.200 23 18 no 0.502 0 2
2 7 MET QB 153 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 7 MET QG 111 no 90.0 82.7 0.067 0.081 0.014 8 8 no 0.330 0 0
2 9 GLN QB 169 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 9 GLN QG 148 no 95.0 70.9 0.013 0.018 0.005 3 3 no 0.343 0 0
2 10 VAL QG 85 no 100.0 94.6 3.201 3.382 0.181 13 13 no 0.385 0 0
2 13 LEU QB 147 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 13 LEU QD 46 no 75.0 13.0 0.049 0.379 0.330 20 19 no 0.965 0 6
2 14 LYS QB 168 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 14 LYS QD 124 no 70.0 69.8 0.167 0.239 0.072 6 6 no 0.954 0 11
2 14 LYS QE 144 no 60.0 3.8 0.008 0.197 0.190 4 4 no 0.460 0 0
2 14 LYS QG 146 no 50.0 63.7 0.076 0.119 0.043 3 3 no 0.713 0 3
2 17 VAL QG 83 no 100.0 98.3 1.648 1.676 0.028 13 11 no 0.198 0 0
2 19 ASP QB 167 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 20 LEU QB 123 no 100.0 100.0 0.003 0.003 0.000 6 5 no 0.119 0 0
2 20 LEU QD 62 no 100.0 100.0 3.478 3.478 0.000 17 16 no 0.000 0 0
2 21 GLU QB 166 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 21 GLU QG 143 no 80.0 57.6 0.479 0.833 0.354 4 4 no 0.014 0 0
2 22 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
2 23 GLU QG 165 no 95.0 47.7 0.008 0.018 0.009 1 1 no 0.466 0 0
2 24 ARG QB 145 yes 100.0 85.2 0.368 0.431 0.064 3 3 no 0.299 0 0
2 24 ARG QD 138 no 95.0 94.0 0.009 0.010 0.001 4 2 no 0.213 0 0
2 24 ARG QG 150 no 60.0 22.6 0.013 0.057 0.044 2 1 no 0.438 0 0
2 26 PHE QB 142 no 95.0 2.6 0.075 2.830 2.755 4 4 yes 1.409 40 40
2 27 TYR QB 118 no 100.0 100.0 0.005 0.005 0.000 7 7 no 0.192 0 0
2 29 GLY QA 164 no 95.0 99.9 0.088 0.088 0.000 1 1 no 0.039 0 0
2 30 LYS QB 133 no 45.0 98.1 0.006 0.006 0.000 5 5 no 0.049 0 0
2 30 LYS QD 152 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 30 LYS QE 149 no 100.0 100.0 0.029 0.029 0.000 2 0 no 0.507 0 1
2 30 LYS QG 129 yes 100.0 98.7 0.568 0.576 0.008 5 3 no 0.171 0 0
2 31 LEU QB 119 no 100.0 73.6 1.985 2.697 0.712 6 0 yes 0.935 0 18
2 31 LEU QD 43 no 100.0 30.5 0.784 2.576 1.791 21 14 yes 1.389 20 20
2 32 ARG QD 141 yes 90.0 80.7 0.235 0.291 0.056 4 4 no 0.437 0 0
2 32 ARG QG 132 no 80.0 45.3 0.034 0.075 0.041 5 5 no 0.234 0 0
2 33 ASN QB 125 yes 80.0 83.8 1.006 1.201 0.195 5 0 no 0.987 0 4
2 33 ASN QD 121 no 100.0 100.0 0.009 0.009 0.000 6 1 no 0.265 0 0
2 37 ILE QG 151 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 41 ASN QB 140 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 41 ASN QD 96 no 100.0 92.3 2.706 2.932 0.226 11 10 no 0.000 0 0
2 46 ASP QB 163 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 47 PRO QB 162 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 47 PRO QG 161 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 48 VAL QG 76 no 100.0 99.3 1.668 1.679 0.011 14 10 no 0.204 0 0
2 49 LEU QD 45 no 100.0 64.5 0.391 0.607 0.215 20 17 no 0.458 0 0
2 51 ARG QB 112 no 95.0 92.4 0.073 0.079 0.006 7 1 no 0.512 0 1
2 51 ARG QD 135 no 90.0 94.8 0.086 0.090 0.005 4 0 no 0.244 0 0
2 51 ARG QG 137 yes 100.0 99.9 3.972 3.976 0.005 4 2 no 0.126 0 0
2 53 VAL QG 160 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 55 ILE QG 128 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 56 LEU QB 159 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 56 LEU QD 117 no 100.0 99.5 4.265 4.288 0.023 7 5 no 0.242 0 0
2 57 TYR QB 139 no 100.0 1.0 0.014 1.431 1.417 4 4 yes 1.149 20 40
stop_
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