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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517993 |
2l1k   |
17087 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 34
_Stereo_assign_list.Swap_percentage 23.6
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 102.351
_Stereo_assign_list.Total_e_high_states 686.227
_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 16 no 65.0 36.6 2.649 7.238 4.590 40 6 yes 1.856 26 68
1 4 VAL QG 70 no 45.0 35.2 2.229 6.330 4.101 24 4 yes 2.442 26 44
1 7 LEU QB 50 yes 100.0 98.0 4.203 4.291 0.088 28 8 no 0.101 0 0
1 7 LEU QD 7 no 45.0 39.9 3.164 7.933 4.768 66 30 yes 2.010 30 70
1 8 GLY QA 127 no 95.0 11.7 0.011 0.097 0.086 12 0 no 0.280 0 0
1 9 GLY QA 133 no 100.0 99.3 0.734 0.739 0.005 10 0 no 0.093 0 0
1 10 TYR QB 14 no 100.0 98.9 9.457 9.563 0.106 44 18 no 0.191 0 0
1 11 MET QB 91 no 100.0 99.3 1.773 1.785 0.012 20 0 no 0.098 0 0
1 12 LEU QB 39 no 100.0 93.7 0.333 0.356 0.022 30 8 no 0.110 0 0
1 12 LEU QD 9 no 80.0 73.9 3.842 5.198 1.356 64 38 yes 1.535 12 20
1 13 GLY QA 89 no 65.0 78.7 0.117 0.148 0.032 22 10 no 0.086 0 0
1 14 SER QB 126 no 85.0 40.0 0.019 0.048 0.029 12 0 no 0.176 0 0
1 16 MET QB 47 no 100.0 98.9 8.521 8.614 0.093 28 4 no 0.311 0 0
1 16 MET QG 68 no 45.0 37.9 0.030 0.079 0.049 24 0 no 0.798 0 2
1 17 SER QB 108 no 95.0 94.4 1.432 1.517 0.085 16 2 no 0.634 0 4
1 18 ARG QB 134 no 75.0 32.8 0.004 0.011 0.008 10 4 no 0.161 0 0
1 18 ARG QD 95 no 30.0 4.2 0.010 0.237 0.227 20 6 yes 1.255 2 2
1 19 PRO QB 57 no 100.0 92.8 5.810 6.260 0.450 28 16 no 0.083 0 0
1 19 PRO QD 63 no 100.0 99.2 4.021 4.054 0.034 26 12 no 0.103 0 0
1 20 MET QB 140 no 90.0 100.0 1.846 1.846 0.000 6 0 no 0.035 0 0
1 20 MET QG 132 no 50.0 16.3 0.073 0.449 0.376 10 0 no 0.847 0 12
1 21 ILE QG 12 no 100.0 89.2 4.288 4.805 0.518 46 12 no 0.090 0 0
1 22 HIS QB 105 no 70.0 68.5 1.751 2.557 0.805 16 0 yes 1.119 2 24
1 23 PHE QB 33 no 70.0 75.5 0.023 0.030 0.007 32 12 no 0.264 0 0
1 24 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QB 142 no 30.0 100.0 0.081 0.081 0.000 2 0 no 0.000 0 0
1 25 ASN QD 15 yes 95.0 98.1 2.972 3.028 0.056 42 16 no 0.271 0 0
1 28 GLU QB 18 no 100.0 99.3 0.562 0.567 0.004 40 16 no 0.112 0 0
1 28 GLU QG 22 no 95.0 66.6 0.293 0.441 0.147 36 6 yes 1.145 2 2
1 29 ASP QB 81 yes 90.0 96.0 2.542 2.648 0.106 22 2 no 0.535 0 2
1 30 ARG QD 135 yes 85.0 85.1 0.260 0.305 0.046 8 0 no 0.560 0 2
1 30 ARG QG 71 no 85.0 85.3 0.323 0.379 0.056 24 6 no 0.303 0 0
1 31 TYR QB 67 no 100.0 95.7 0.155 0.162 0.007 24 0 no 0.098 0 0
1 32 TYR QB 78 no 100.0 99.9 3.174 3.178 0.003 22 0 no 0.069 0 0
1 33 ARG QB 104 yes 100.0 99.4 0.947 0.952 0.006 16 0 no 0.071 0 0
1 33 ARG QD 101 no 65.0 60.8 0.459 0.755 0.296 18 0 yes 1.016 2 8
1 33 ARG QG 77 no 85.0 87.6 1.314 1.500 0.186 22 0 no 0.688 0 4
1 34 GLU QG 98 yes 95.0 95.7 0.418 0.436 0.019 20 8 no 0.252 0 0
1 35 ASN QB 122 yes 95.0 96.2 0.593 0.616 0.023 14 4 no 0.335 0 0
1 35 ASN QD 45 no 100.0 90.7 2.472 2.726 0.254 28 2 no 0.150 0 0
1 36 MET QB 102 no 95.0 83.8 0.955 1.140 0.185 18 2 no 0.086 0 0
1 36 MET QG 80 no 90.0 94.1 0.087 0.093 0.005 22 2 no 0.130 0 0
1 37 TYR QB 136 no 100.0 100.0 1.690 1.690 0.001 8 2 no 0.064 0 0
1 38 ARG QB 107 no 100.0 96.1 0.493 0.513 0.020 16 2 no 0.369 0 0
1 38 ARG QD 113 no 75.0 64.4 0.811 1.261 0.449 16 4 no 0.494 0 0
1 38 ARG QG 125 no 55.0 99.8 0.283 0.284 0.001 12 0 no 0.074 0 0
1 38 ARG QH2 144 no 70.0 100.0 0.187 0.187 0.000 2 2 no 0.000 0 0
1 39 TYR QB 124 yes 100.0 100.0 1.935 1.936 0.001 14 10 no 0.057 0 0
1 40 PRO QB 87 no 90.0 83.3 2.591 3.108 0.518 22 6 no 0.076 0 0
1 40 PRO QD 55 no 40.0 12.3 0.111 0.907 0.796 28 14 yes 1.032 2 10
1 40 PRO QG 62 no 100.0 95.3 4.993 5.241 0.248 26 12 no 0.073 0 0
1 41 ASN QB 97 yes 100.0 99.7 7.097 7.121 0.025 20 8 no 0.097 0 0
1 41 ASN QD 106 yes 95.0 98.0 1.555 1.587 0.032 16 2 no 0.251 0 0
1 42 GLN QB 42 no 90.0 77.2 0.149 0.193 0.044 30 16 no 0.432 0 0
1 42 GLN QE 31 no 100.0 98.8 2.145 2.170 0.026 34 16 no 0.103 0 0
1 42 GLN QG 17 yes 75.0 18.4 0.999 5.419 4.420 40 12 yes 1.088 4 18
1 43 VAL QG 3 no 100.0 99.9 52.983 53.028 0.046 84 22 no 0.388 0 0
1 44 TYR QB 88 no 100.0 99.5 5.164 5.188 0.023 22 10 no 0.074 0 0
1 45 TYR QB 139 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 46 ARG QB 64 no 100.0 97.4 0.956 0.981 0.025 26 16 no 0.204 0 0
1 46 ARG QD 103 no 50.0 61.3 0.030 0.048 0.019 18 8 no 0.564 0 2
1 46 ARG QG 53 no 55.0 62.4 0.453 0.726 0.273 28 10 no 0.967 0 6
1 47 PRO QB 138 no 50.0 100.0 0.389 0.389 0.000 6 0 no 0.000 0 0
1 47 PRO QD 30 yes 100.0 99.7 2.140 2.147 0.007 34 16 no 0.091 0 0
1 47 PRO QG 141 no 55.0 99.9 0.832 0.833 0.001 4 0 no 0.088 0 0
1 48 VAL QG 4 no 85.0 63.1 6.137 9.724 3.587 82 18 yes 1.720 26 68
1 49 ASP QB 130 no 70.0 96.0 0.245 0.255 0.010 12 4 no 0.101 0 0
1 50 GLN QB 73 yes 100.0 98.9 0.813 0.822 0.009 24 8 no 0.086 0 0
1 50 GLN QE 115 no 95.0 94.3 1.288 1.366 0.078 16 8 no 0.827 0 2
1 53 ASN QB 121 no 50.0 27.0 0.129 0.479 0.350 14 4 no 0.739 0 2
1 53 ASN QD 123 yes 95.0 71.4 2.370 3.318 0.948 14 8 yes 1.304 2 2
1 54 GLN QB 119 no 100.0 99.6 0.566 0.568 0.002 14 2 no 0.093 0 0
1 54 GLN QE 59 no 100.0 99.5 3.260 3.278 0.018 28 22 no 0.113 0 0
1 54 GLN QG 74 no 90.0 90.2 1.747 1.938 0.190 24 16 no 0.926 0 2
1 55 ASN QB 99 no 100.0 83.4 2.832 3.394 0.562 20 10 yes 1.012 2 8
1 55 ASN QD 114 no 100.0 87.3 5.903 6.766 0.862 16 6 yes 1.598 2 2
1 56 ASN QB 112 no 100.0 98.1 1.502 1.531 0.029 16 4 no 0.101 0 0
1 56 ASN QD 27 no 90.0 74.9 4.309 5.751 1.442 34 8 yes 1.733 8 12
1 57 PHE QB 94 no 100.0 98.1 6.802 6.932 0.131 20 4 no 0.106 0 0
1 58 VAL QG 10 yes 100.0 99.4 16.981 17.090 0.109 60 28 no 0.926 0 2
1 59 HIS QB 93 no 100.0 100.0 1.891 1.891 0.001 20 4 no 0.055 0 0
1 60 ASP QB 79 no 40.0 32.0 0.024 0.075 0.051 22 2 no 0.274 0 0
1 61 CYS QB 129 yes 80.0 56.4 0.167 0.296 0.129 12 4 no 0.858 0 2
1 62 VAL QG 5 no 100.0 99.4 62.422 62.823 0.401 80 36 no 0.109 0 0
1 63 ASN QB 52 yes 100.0 74.2 3.089 4.161 1.072 28 10 no 0.095 0 0
1 63 ASN QD 40 no 100.0 82.4 25.568 31.016 5.448 30 10 no 0.101 0 0
1 64 ILE QG 72 yes 100.0 90.8 7.283 8.017 0.734 24 8 no 0.105 0 0
1 66 ILE QG 34 yes 100.0 99.0 4.366 4.412 0.046 32 14 no 0.109 0 0
1 67 LYS QG 26 no 65.0 8.0 0.598 7.444 6.847 36 12 yes 2.518 20 28
1 68 GLN QB 35 no 95.0 66.8 1.436 2.149 0.713 30 2 no 0.313 0 0
1 68 GLN QG 21 no 75.0 54.3 8.556 15.772 7.215 38 12 yes 1.653 16 40
1 69 HIS QB 60 yes 100.0 98.8 1.701 1.721 0.020 26 4 no 0.099 0 0
1 71 VAL QG 11 no 55.0 17.8 3.053 17.175 14.122 58 8 yes 2.523 96 222
1 76 LYS QB 90 yes 90.0 88.8 0.188 0.211 0.024 20 0 no 0.262 0 0
1 76 LYS QG 76 no 75.0 88.8 0.088 0.099 0.011 22 0 no 0.205 0 0
1 77 GLY QA 131 no 75.0 92.9 0.048 0.052 0.004 10 0 no 0.078 0 0
1 78 GLU QG 137 no 65.0 78.0 0.583 0.748 0.165 6 0 yes 1.293 4 14
1 79 ASN QB 111 no 100.0 89.8 0.176 0.196 0.020 16 4 no 0.084 0 0
1 79 ASN QD 110 no 100.0 99.9 2.176 2.178 0.002 16 4 no 0.070 0 0
1 80 PHE QB 32 no 100.0 99.2 8.226 8.289 0.063 32 8 no 0.105 0 0
1 82 GLU QB 100 no 100.0 98.4 0.759 0.771 0.012 18 0 no 0.108 0 0
1 82 GLU QG 92 no 100.0 93.3 0.614 0.659 0.044 20 4 no 0.461 0 0
1 84 ASP QB 23 no 75.0 81.1 5.113 6.306 1.192 36 8 yes 1.422 10 18
1 85 VAL QG 8 yes 100.0 91.5 67.034 73.248 6.214 64 18 no 0.461 0 0
1 86 LYS QG 85 yes 100.0 99.7 3.583 3.593 0.010 22 4 no 0.091 0 0
1 87 MET QB 75 no 100.0 99.8 3.811 3.817 0.006 22 0 no 0.089 0 0
1 87 MET QG 19 yes 100.0 99.5 1.819 1.828 0.009 38 0 no 0.097 0 0
1 88 MET QB 25 no 60.0 1.9 0.031 1.592 1.561 36 12 no 0.181 0 0
1 88 MET QG 20 no 100.0 82.0 4.776 5.824 1.049 38 12 no 0.865 0 18
1 89 GLU QB 84 no 100.0 99.8 2.043 2.047 0.004 22 4 no 0.098 0 0
1 89 GLU QG 38 no 100.0 99.3 2.183 2.198 0.015 30 6 no 0.089 0 0
1 90 ARG QB 46 yes 100.0 99.5 0.499 0.501 0.003 28 4 no 0.084 0 0
1 90 ARG QD 44 no 45.0 52.9 0.573 1.083 0.510 28 2 yes 1.175 10 22
1 90 ARG QG 43 no 60.0 89.7 0.597 0.666 0.069 28 0 no 0.425 0 0
1 91 VAL QG 1 yes 95.0 93.4 55.247 59.183 3.935 116 48 yes 2.083 20 44
1 92 VAL QG 2 no 65.0 57.2 11.940 20.861 8.921 102 40 yes 1.547 60 172
1 93 GLU QB 120 no 95.0 99.8 0.795 0.796 0.002 14 4 no 0.075 0 0
1 93 GLU QG 83 no 45.0 60.9 0.328 0.538 0.211 22 4 no 0.599 0 2
1 94 GLN QB 109 no 100.0 100.0 5.779 5.780 0.001 16 4 no 0.000 0 0
1 94 GLN QE 56 no 100.0 99.3 4.487 4.520 0.033 28 16 no 0.096 0 0
1 94 GLN QG 24 no 65.0 82.6 1.185 1.435 0.250 36 12 no 0.124 0 0
1 95 MET QB 49 no 65.0 49.6 0.484 0.976 0.491 28 8 no 0.077 0 0
1 95 MET QG 13 yes 100.0 99.7 7.950 7.973 0.023 44 18 no 0.116 0 0
1 96 CYS QB 54 no 100.0 99.4 2.172 2.186 0.014 28 14 no 0.455 0 0
1 97 VAL QG 6 yes 85.0 92.4 19.533 21.141 1.608 72 42 yes 1.170 10 30
1 99 GLN QB 48 no 100.0 99.7 6.504 6.521 0.017 28 6 no 0.119 0 0
1 99 GLN QE 29 no 70.0 75.5 1.782 2.359 0.577 34 16 yes 1.083 2 16
1 99 GLN QG 118 no 95.0 99.6 1.904 1.912 0.008 14 2 no 0.115 0 0
1 100 TYR QB 41 yes 100.0 70.9 0.152 0.214 0.062 30 12 no 0.039 0 0
1 101 GLN QB 96 no 100.0 100.0 0.582 0.582 0.000 20 8 no 0.000 0 0
1 101 GLN QE 58 yes 95.0 99.0 1.524 1.540 0.016 28 22 no 0.081 0 0
1 101 GLN QG 28 no 100.0 91.6 1.406 1.534 0.129 34 12 no 0.095 0 0
1 102 LYS QB 66 no 100.0 98.5 2.697 2.738 0.041 24 0 no 0.115 0 0
1 102 LYS QG 65 yes 90.0 99.1 0.193 0.195 0.002 24 0 no 0.090 0 0
1 103 GLU QB 86 yes 90.0 44.1 0.173 0.392 0.219 22 6 no 0.092 0 0
1 103 GLU QG 51 yes 95.0 49.3 1.410 2.859 1.449 28 10 no 0.905 0 4
1 104 SER QB 61 no 100.0 98.9 1.868 1.888 0.020 26 8 no 0.097 0 0
1 105 GLN QE 37 no 100.0 99.2 4.813 4.853 0.040 30 4 no 0.105 0 0
1 105 GLN QG 36 no 80.0 93.7 3.799 4.053 0.253 30 4 no 0.728 0 10
1 111 ARG QB 69 no 100.0 84.9 1.097 1.292 0.195 24 4 no 0.081 0 0
1 111 ARG QG 82 yes 100.0 99.6 0.551 0.553 0.002 22 4 no 0.070 0 0
1 112 ARG QB 117 no 95.0 91.6 0.624 0.681 0.057 14 2 no 0.418 0 0
1 112 ARG QG 128 no 50.0 1.2 0.010 0.838 0.828 12 2 yes 1.061 4 18
1 113 SER QB 116 no 80.0 61.8 0.995 1.609 0.614 14 0 yes 1.829 4 4
stop_
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