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 |
|
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518014 |
2l40   |
17213 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l40
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 147
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 25.9
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 21.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 103.766
_Stereo_assign_list.Total_e_high_states 725.942
_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 VAL QG 81 no 60.0 34.6 1.435 4.142 2.707 22 2 yes 1.396 20 60
1 7 LEU QB 11 no 95.0 93.5 5.595 5.980 0.386 52 16 yes 1.244 4 8
1 7 LEU QD 5 yes 75.0 55.2 4.011 7.270 3.258 76 28 yes 1.557 28 54
1 8 GLY QA 130 no 80.0 82.6 0.222 0.269 0.047 12 0 no 0.442 0 0
1 9 GLY QA 131 no 100.0 98.8 2.062 2.088 0.025 12 2 no 0.106 0 0
1 10 TYR QB 15 no 100.0 96.7 3.601 3.723 0.122 44 12 no 0.093 0 0
1 11 MET QB 91 no 70.0 13.7 0.057 0.414 0.358 20 0 no 0.759 0 12
1 11 MET QG 141 no 70.0 65.9 0.332 0.504 0.172 4 0 no 0.651 0 6
1 12 LEU QB 45 no 100.0 98.5 0.934 0.948 0.014 30 8 no 0.083 0 0
1 12 LEU QD 8 no 45.0 18.5 3.100 16.755 13.655 72 32 yes 2.192 94 198
1 13 GLY QA 62 no 75.0 13.0 0.186 1.425 1.240 26 10 no 0.083 0 0
1 14 SER QB 111 no 50.0 45.7 0.024 0.053 0.029 16 2 no 0.186 0 0
1 16 MET QB 83 yes 80.0 88.8 5.097 5.742 0.646 22 4 yes 1.089 2 16
1 16 MET QG 79 no 95.0 98.8 2.615 2.646 0.032 22 0 no 0.237 0 0
1 17 SER QB 125 yes 75.0 24.9 0.164 0.659 0.495 14 4 no 0.926 0 2
1 18 ARG QB 119 yes 95.0 84.2 2.193 2.606 0.412 16 8 yes 1.376 2 4
1 18 ARG QD 105 no 75.0 91.5 0.477 0.522 0.045 18 4 no 0.476 0 0
1 18 ARG QG 140 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 PRO QB 88 no 100.0 99.5 6.481 6.512 0.031 22 12 no 0.157 0 0
1 19 PRO QD 46 yes 95.0 87.9 0.965 1.098 0.133 30 20 no 0.099 0 0
1 20 MET QB 146 no 70.0 99.5 0.293 0.295 0.002 2 0 no 0.083 0 0
1 20 MET QG 108 no 60.0 8.9 0.049 0.556 0.507 16 0 no 0.661 0 26
1 21 ILE QG 13 yes 100.0 83.4 8.671 10.400 1.729 46 12 no 0.091 0 0
1 22 HIS QB 100 yes 100.0 99.0 0.637 0.644 0.006 18 0 no 0.092 0 0
1 23 PHE QB 73 no 10.0 50.4 0.058 0.116 0.057 24 12 no 0.393 0 0
1 24 GLY QA 137 no 90.0 99.5 0.377 0.378 0.002 6 2 no 0.078 0 0
1 25 ASN QB 145 yes 100.0 100.0 0.792 0.792 0.000 2 0 no 0.000 0 0
1 25 ASN QD 72 yes 90.0 99.1 2.142 2.163 0.020 24 12 no 0.258 0 0
1 28 GLU QB 23 no 100.0 48.2 1.512 3.137 1.625 36 12 no 0.082 0 0
1 28 GLU QG 14 yes 100.0 98.3 9.613 9.782 0.168 44 6 no 0.109 0 0
1 29 ASP QB 64 yes 80.0 87.3 2.516 2.884 0.368 24 0 yes 1.087 2 8
1 30 ARG QD 139 no 20.0 78.6 0.008 0.010 0.002 4 0 no 0.079 0 0
1 30 ARG QG 69 no 100.0 52.4 1.636 3.121 1.485 24 6 no 0.087 0 0
1 31 TYR QB 80 yes 90.0 91.7 0.528 0.575 0.048 22 2 no 0.042 0 0
1 32 TYR QB 78 no 100.0 99.8 1.650 1.653 0.003 22 0 no 0.081 0 0
1 33 ARG QB 123 yes 100.0 99.4 0.720 0.724 0.005 14 0 no 0.091 0 0
1 33 ARG QD 129 no 90.0 54.3 0.007 0.012 0.006 12 0 no 0.171 0 0
1 33 ARG QG 128 no 50.0 34.5 0.089 0.257 0.168 12 0 no 0.760 0 6
1 34 GLU QG 84 yes 100.0 99.3 1.667 1.678 0.011 22 6 no 0.087 0 0
1 35 ASN QB 118 yes 100.0 99.4 0.822 0.828 0.005 16 8 no 0.167 0 0
1 35 ASN QD 49 no 30.0 41.0 0.360 0.877 0.517 28 2 yes 1.351 8 14
1 36 MET QB 107 no 100.0 99.7 1.342 1.345 0.004 16 0 no 0.099 0 0
1 36 MET QG 92 no 90.0 74.0 1.724 2.330 0.606 20 2 yes 1.385 4 10
1 37 TYR QB 136 no 90.0 61.1 0.450 0.737 0.287 8 2 no 0.000 0 0
1 38 ARG QB 115 yes 90.0 90.2 0.409 0.454 0.045 16 6 no 0.607 0 2
1 38 ARG QD 52 no 50.0 5.6 0.114 2.054 1.939 28 10 yes 1.579 20 20
1 38 ARG QG 65 yes 85.0 78.4 3.317 4.229 0.912 24 2 no 0.858 0 8
1 38 ARG QH2 147 no 65.0 100.0 0.265 0.265 0.000 2 2 no 0.000 0 0
1 39 TYR QB 127 no 85.0 0.3 0.000 0.041 0.040 14 10 no 0.588 0 2
1 40 PRO QB 110 no 90.0 65.0 2.718 4.181 1.463 16 2 no 0.089 0 0
1 40 PRO QD 63 no 100.0 61.7 2.777 4.501 1.725 26 16 no 0.317 0 0
1 40 PRO QG 117 no 100.0 77.0 4.675 6.069 1.394 16 8 no 0.092 0 0
1 41 ASN QB 132 no 65.0 43.8 0.141 0.321 0.181 10 0 no 0.595 0 10
1 41 ASN QD 122 no 35.0 43.0 0.270 0.628 0.358 14 0 yes 1.172 4 14
1 42 GLN QB 40 no 45.0 17.1 0.067 0.393 0.326 32 16 no 0.484 0 0
1 42 GLN QE 24 no 95.0 87.8 1.576 1.795 0.219 36 16 yes 1.103 2 2
1 42 GLN QG 22 no 100.0 99.7 5.135 5.151 0.016 36 6 no 0.186 0 0
1 43 VAL QG 3 no 85.0 78.9 35.441 44.920 9.478 92 28 yes 2.212 66 116
1 44 TYR QB 57 no 100.0 99.3 0.466 0.470 0.003 26 0 no 0.094 0 0
1 45 TYR QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QB 28 no 95.0 84.6 0.489 0.578 0.089 34 16 no 0.373 0 0
1 46 ARG QD 116 no 30.0 88.2 0.007 0.008 0.001 16 8 no 0.072 0 0
1 46 ARG QG 38 no 100.0 99.8 4.243 4.252 0.009 32 10 no 0.158 0 0
1 47 PRO QB 138 no 70.0 82.9 0.099 0.119 0.020 4 0 no 0.314 0 0
1 47 PRO QD 54 no 70.0 93.7 1.844 1.967 0.123 28 14 no 0.409 0 0
1 47 PRO QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 VAL QG 2 no 85.0 82.1 19.140 23.325 4.185 112 36 yes 1.673 24 58
1 49 ASP QB 133 no 70.0 19.7 0.106 0.536 0.431 10 2 no 0.891 0 14
1 50 GLN QB 124 no 95.0 85.4 2.646 3.098 0.452 14 4 no 0.891 0 16
1 50 GLN QE 134 no 100.0 99.3 1.783 1.795 0.012 10 4 no 0.093 0 0
1 50 GLN QG 68 no 70.0 51.3 0.018 0.034 0.017 24 6 no 0.231 0 0
1 52 SER QB 60 yes 100.0 97.1 0.846 0.872 0.026 26 8 no 0.113 0 0
1 53 ASN QD 51 no 100.0 98.5 2.139 2.170 0.032 28 8 no 0.091 0 0
1 54 GLN QB 61 no 25.0 11.0 0.101 0.918 0.817 26 10 no 0.323 0 0
1 54 GLN QE 56 no 80.0 50.3 0.495 0.984 0.489 28 24 no 0.924 0 8
1 54 GLN QG 39 no 90.0 80.9 3.937 4.869 0.932 32 12 no 0.105 0 0
1 55 ASN QB 87 yes 100.0 99.3 3.214 3.236 0.022 22 8 no 0.106 0 0
1 55 ASN QD 113 no 100.0 99.2 1.900 1.915 0.015 16 4 no 0.095 0 0
1 56 ASN QD 19 no 75.0 70.6 0.931 1.318 0.387 38 10 yes 1.371 2 10
1 57 PHE QB 67 yes 100.0 99.9 1.683 1.685 0.002 24 4 no 0.092 0 0
1 58 VAL QG 9 no 80.0 94.7 42.589 44.981 2.392 68 26 yes 1.421 16 44
1 59 HIS QB 82 no 100.0 65.1 2.035 3.125 1.090 22 4 no 0.063 0 0
1 60 ASP QB 99 no 95.0 91.7 2.929 3.196 0.266 18 0 yes 1.419 2 4
1 61 CYS QB 104 no 95.0 83.9 0.029 0.034 0.006 18 4 no 0.134 0 0
1 62 VAL QG 7 no 100.0 98.0 54.652 55.748 1.096 72 24 no 0.134 0 0
1 63 ASN QB 27 no 100.0 99.7 5.375 5.394 0.019 34 8 no 0.109 0 0
1 63 ASN QD 32 yes 100.0 99.6 6.637 6.665 0.028 32 4 no 0.095 0 0
1 66 ILE QG 37 yes 100.0 98.7 4.654 4.714 0.061 32 10 no 0.111 0 0
1 67 LYS QB 31 no 100.0 99.6 8.950 8.982 0.032 32 4 no 0.098 0 0
1 67 LYS QG 41 no 100.0 93.5 0.327 0.350 0.023 30 4 no 0.112 0 0
1 68 GLN QB 26 no 60.0 58.3 0.732 1.257 0.525 34 8 no 0.825 0 14
1 68 GLN QE 20 no 100.0 98.3 1.427 1.452 0.024 38 20 no 0.135 0 0
1 68 GLN QG 35 no 100.0 99.8 1.293 1.296 0.003 32 8 no 0.077 0 0
1 69 HIS QB 135 no 100.0 99.6 1.374 1.380 0.005 8 0 no 0.096 0 0
1 71 VAL QG 12 no 100.0 99.8 31.502 31.556 0.054 50 10 no 0.144 0 0
1 76 LYS QB 77 yes 100.0 98.2 0.951 0.968 0.017 22 0 no 0.107 0 0
1 76 LYS QG 48 no 85.0 79.5 0.052 0.066 0.014 28 0 no 0.091 0 0
1 77 GLY QA 121 no 95.0 90.9 0.502 0.552 0.050 14 0 no 0.440 0 0
1 79 ASN QB 112 no 100.0 92.3 0.328 0.356 0.028 16 4 no 0.094 0 0
1 79 ASN QD 93 no 100.0 99.4 3.037 3.055 0.018 20 4 no 0.114 0 0
1 80 PHE QB 96 yes 95.0 95.6 0.507 0.530 0.023 20 6 no 0.215 0 0
1 82 GLU QB 98 no 95.0 98.5 0.815 0.828 0.013 18 0 no 0.317 0 0
1 82 GLU QG 66 yes 85.0 86.9 0.532 0.613 0.080 24 4 no 0.594 0 2
1 84 ASP QB 21 no 100.0 97.8 7.340 7.504 0.163 36 4 no 0.064 0 0
1 85 VAL QG 6 yes 100.0 95.2 46.262 48.620 2.358 72 18 no 0.877 0 6
1 86 LYS QB 95 no 95.0 87.7 3.061 3.490 0.429 20 6 yes 1.296 4 6
1 86 LYS QG 94 yes 80.0 90.7 2.119 2.337 0.218 20 6 no 0.877 0 6
1 87 MET QB 90 no 100.0 99.8 4.300 4.309 0.008 20 0 no 0.097 0 0
1 87 MET QG 18 yes 75.0 55.2 1.673 3.029 1.356 38 4 yes 1.579 8 20
1 88 MET QB 36 no 85.0 88.5 1.259 1.423 0.164 32 10 no 0.104 0 0
1 88 MET QG 16 no 60.0 68.2 2.553 3.741 1.189 40 18 no 0.456 0 0
1 89 GLU QB 103 no 100.0 99.4 1.525 1.535 0.010 18 4 no 0.080 0 0
1 89 GLU QG 42 yes 100.0 99.7 5.573 5.590 0.017 30 6 no 0.107 0 0
1 90 ARG QB 30 yes 100.0 98.0 0.173 0.177 0.004 32 4 no 0.108 0 0
1 90 ARG QD 50 no 70.0 43.5 1.102 2.531 1.429 28 4 yes 1.669 8 24
1 90 ARG QG 47 no 70.0 28.5 0.240 0.844 0.604 28 0 yes 1.193 4 18
1 91 VAL QG 1 yes 95.0 90.7 86.417 95.237 8.819 120 42 yes 2.842 32 58
1 92 VAL QG 4 no 70.0 60.0 20.890 34.801 13.911 86 30 yes 2.412 70 148
1 93 GLU QB 126 no 100.0 98.5 0.658 0.668 0.010 14 6 no 0.195 0 0
1 93 GLU QG 101 no 100.0 97.6 1.098 1.125 0.026 18 2 no 0.195 0 0
1 94 GLN QE 29 no 90.0 93.6 0.927 0.990 0.063 34 18 no 0.157 0 0
1 94 GLN QG 34 no 100.0 93.2 1.304 1.399 0.095 32 8 no 0.076 0 0
1 95 MET QB 86 no 100.0 92.4 1.164 1.260 0.096 22 8 no 0.077 0 0
1 95 MET QG 25 yes 100.0 96.1 3.823 3.980 0.157 36 18 no 0.078 0 0
1 96 CYS QB 53 no 100.0 99.2 2.285 2.304 0.019 28 12 no 0.093 0 0
1 97 VAL QG 10 yes 90.0 93.9 25.455 27.105 1.649 66 34 yes 1.824 12 24
1 99 GLN QB 44 no 100.0 93.5 5.753 6.153 0.400 30 8 no 0.100 0 0
1 99 GLN QE 17 no 65.0 53.9 2.439 4.526 2.087 40 20 yes 1.127 8 26
1 99 GLN QG 109 yes 80.0 75.9 0.702 0.926 0.223 16 2 yes 1.207 2 4
1 100 TYR QB 58 yes 100.0 81.0 2.486 3.070 0.584 26 6 yes 1.192 10 10
1 101 GLN QB 97 no 100.0 100.0 5.583 5.585 0.002 20 8 no 0.074 0 0
1 101 GLN QE 55 no 95.0 88.6 3.707 4.185 0.479 28 18 yes 1.314 2 2
1 101 GLN QG 33 no 95.0 82.6 1.809 2.190 0.380 32 8 no 0.290 0 0
1 102 LYS QB 102 no 100.0 99.6 1.634 1.641 0.006 18 4 no 0.084 0 0
1 102 LYS QG 76 no 100.0 99.7 3.453 3.463 0.011 22 0 no 0.097 0 0
1 103 GLU QB 85 yes 100.0 98.4 0.215 0.218 0.004 22 8 no 0.078 0 0
1 103 GLU QG 71 yes 90.0 63.5 1.221 1.921 0.701 24 10 no 0.403 0 0
1 104 SER QB 70 yes 90.0 98.2 0.229 0.233 0.004 24 8 no 0.192 0 0
1 105 GLN QB 114 no 15.0 12.1 0.024 0.200 0.176 16 6 no 0.716 0 4
1 105 GLN QE 59 no 100.0 99.9 10.756 10.771 0.015 26 8 no 0.091 0 0
1 105 GLN QG 106 no 80.0 90.5 1.484 1.640 0.156 18 6 no 0.911 0 4
1 107 TYR QB 43 no 100.0 98.2 1.563 1.591 0.028 30 8 no 0.074 0 0
1 108 TYR QB 120 no 75.0 69.7 2.576 3.697 1.121 14 0 yes 1.562 10 10
1 111 ARG QB 75 no 100.0 99.5 1.090 1.096 0.006 22 0 no 0.094 0 0
1 112 ARG QB 74 no 75.0 49.9 0.850 1.704 0.854 22 0 yes 1.472 8 8
1 112 ARG QG 89 no 95.0 89.4 1.957 2.189 0.232 20 0 yes 1.267 2 4
1 113 SER QB 142 no 80.0 14.2 0.007 0.050 0.043 2 0 no 0.428 0 0
stop_
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