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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501064 |
2l4t   |
17255 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 15.3
_Stereo_assign_list.Deassign_count 61
_Stereo_assign_list.Deassign_percentage 40.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 68.768
_Stereo_assign_list.Total_e_high_states 282.214
_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 TYR QB 72 no 15.0 16.5 0.000 0.002 0.002 8 0 no 0.141 0 0
1 4 ILE QG 85 no 85.0 76.7 0.011 0.015 0.003 7 0 no 0.126 0 0
1 5 PRO QB 131 no 20.0 94.1 0.026 0.027 0.002 3 0 no 0.123 0 0
1 5 PRO QD 65 no 70.0 82.0 0.054 0.066 0.012 9 3 no 0.313 0 0
1 5 PRO QG 124 no 100.0 99.8 1.161 1.164 0.003 4 3 no 0.130 0 0
1 6 GLY QA 56 no 40.0 3.4 0.011 0.322 0.311 9 0 yes 1.109 4 6
1 7 GLN QB 59 no 50.0 17.4 0.028 0.161 0.133 9 1 no 0.643 0 8
1 7 GLN QE 123 no 20.0 100.0 0.005 0.005 0.000 4 1 no 0.000 0 0
1 8 PRO QB 77 no 100.0 95.1 0.000 0.000 0.000 8 3 no 0.069 0 0
1 8 PRO QD 89 no 90.0 99.7 0.281 0.282 0.001 7 4 no 0.082 0 0
1 8 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 VAL QG 60 no 95.0 90.4 4.013 4.442 0.428 9 2 yes 2.180 1 2
1 12 VAL QG 42 no 95.0 88.4 9.906 11.200 1.294 11 2 yes 2.791 5 5
1 13 VAL QG 55 no 95.0 99.5 1.171 1.177 0.006 9 0 no 0.243 0 0
1 14 GLN QB 67 no 50.0 23.5 0.155 0.661 0.506 9 4 no 0.401 0 0
1 14 GLN QE 79 no 100.0 20.7 0.261 1.261 1.000 8 8 no 0.708 0 1
1 14 GLN QG 111 no 60.0 61.5 0.291 0.473 0.182 5 3 no 0.814 0 6
1 15 ARG QB 121 yes 95.0 48.3 0.132 0.272 0.141 4 0 no 0.478 0 0
1 15 ARG QG 58 no 60.0 22.1 0.357 1.617 1.260 9 1 yes 1.842 10 13
1 16 VAL QG 5 no 90.0 87.2 12.365 14.186 1.821 23 2 yes 2.317 13 24
1 17 GLU QG 149 no 30.0 74.9 0.009 0.012 0.003 1 0 no 0.245 0 0
1 19 HIS QB 29 no 60.0 39.6 1.054 2.659 1.605 13 2 yes 1.326 4 12
1 21 LEU QB 97 no 100.0 20.0 0.001 0.006 0.005 6 0 no 0.332 0 0
1 21 LEU QD 76 no 90.0 86.2 6.903 8.006 1.103 8 2 yes 2.243 4 4
1 22 ARG QB 64 no 70.0 58.8 0.737 1.255 0.517 9 3 yes 1.416 11 13
1 22 ARG QD 24 no 80.0 41.0 0.987 2.408 1.420 14 6 yes 2.751 11 17
1 23 GLN QB 36 no 100.0 98.0 2.155 2.200 0.045 12 6 no 0.350 0 0
1 23 GLN QE 35 no 100.0 99.2 3.583 3.612 0.030 12 5 no 0.433 0 0
1 24 GLY QA 46 no 85.0 65.4 0.326 0.499 0.173 10 1 no 0.898 0 4
1 25 GLU QB 51 no 55.0 12.6 0.017 0.134 0.118 10 4 no 0.510 0 2
1 26 ASN QB 10 no 100.0 95.2 3.441 3.615 0.175 21 7 no 0.448 0 0
1 26 ASN QD 4 no 100.0 96.3 5.258 5.458 0.199 25 13 no 0.408 0 0
1 27 LEU QB 73 yes 100.0 89.3 0.581 0.651 0.070 8 1 no 0.294 0 0
1 27 LEU QD 48 no 95.0 91.0 4.597 5.053 0.456 10 3 yes 2.373 2 3
1 28 ILE QG 87 no 85.0 65.3 0.032 0.049 0.017 7 1 no 0.216 0 0
1 29 LEU QD 130 no 60.0 52.3 0.594 1.136 0.542 3 0 yes 1.796 8 11
1 30 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 PHE QB 110 yes 90.0 86.6 0.124 0.143 0.019 5 2 no 0.446 0 0
1 34 GLY QA 96 yes 95.0 94.8 1.332 1.405 0.073 6 0 no 0.930 0 1
1 35 GLY QA 75 no 55.0 36.3 0.303 0.834 0.531 8 2 no 0.917 0 4
1 36 GLY QA 107 yes 85.0 61.7 0.485 0.787 0.302 5 0 yes 2.236 1 2
1 37 ILE QG 54 no 60.0 82.4 0.577 0.701 0.124 9 0 yes 1.514 6 9
1 38 ASP QB 101 no 60.0 82.2 0.322 0.392 0.070 6 2 no 0.476 0 0
1 39 GLN QE 17 no 75.0 12.6 0.185 1.469 1.284 19 11 yes 1.763 9 17
1 39 GLN QG 25 yes 75.0 22.9 0.293 1.281 0.988 14 7 yes 2.760 4 16
1 40 ASP QB 78 no 55.0 14.5 0.012 0.080 0.068 8 4 no 0.399 0 0
1 41 PRO QB 145 no 100.0 100.0 0.267 0.267 0.000 2 1 no 0.000 0 0
1 41 PRO QD 144 yes 95.0 87.2 0.246 0.282 0.036 2 1 no 0.590 0 1
1 41 PRO QG 141 no 100.0 51.4 0.090 0.175 0.085 2 0 no 0.416 0 0
1 43 GLN QB 63 no 70.0 54.4 0.787 1.448 0.661 9 3 yes 1.645 13 14
1 43 GLN QE 2 no 95.0 90.0 7.586 8.433 0.847 28 15 yes 1.105 1 19
1 43 GLN QG 52 no 45.0 19.1 0.041 0.217 0.176 10 6 no 0.817 0 4
1 44 ASN QB 95 no 75.0 57.4 0.365 0.636 0.271 6 0 yes 1.454 1 5
1 45 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 45 PRO QD 120 no 95.0 75.6 0.047 0.062 0.015 4 0 no 0.405 0 0
1 45 PRO QG 133 no 100.0 97.8 0.053 0.054 0.001 3 1 no 0.695 0 1
1 46 PHE QB 53 no 75.0 17.5 0.002 0.014 0.012 9 0 no 0.331 0 0
1 47 SER QB 40 no 35.0 19.6 0.142 0.723 0.581 11 0 yes 1.510 1 18
1 48 GLU QB 128 no 55.0 25.1 0.292 1.164 0.872 3 0 yes 2.538 8 12
1 48 GLU QG 140 no 65.0 22.9 0.029 0.126 0.097 2 0 no 0.842 0 4
1 49 ASP QB 119 no 35.0 58.7 0.003 0.005 0.002 4 0 no 0.124 0 0
1 52 ASP QB 28 no 100.0 85.5 4.247 4.965 0.718 13 2 yes 2.956 3 3
1 53 LYS QB 139 no 65.0 100.0 0.057 0.057 0.000 2 0 no 0.000 0 0
1 54 GLY QA 34 no 50.0 42.1 0.062 0.148 0.086 12 2 no 0.686 0 3
1 56 TYR QB 94 no 95.0 62.9 0.049 0.078 0.029 6 0 no 0.987 0 2
1 57 VAL QG 7 no 85.0 87.9 4.525 5.145 0.620 22 2 yes 1.114 3 14
1 59 ARG QB 22 no 65.0 39.7 0.262 0.659 0.397 15 4 yes 1.301 3 3
1 59 ARG QD 50 no 70.0 5.1 0.000 0.009 0.009 10 4 no 0.180 0 0
1 59 ARG QG 93 no 80.0 79.2 1.009 1.274 0.265 6 0 yes 1.065 3 5
1 60 VAL QG 1 no 95.0 92.1 23.633 25.662 2.028 33 6 yes 1.972 9 14
1 61 SER QB 84 no 45.0 5.1 0.011 0.209 0.199 7 0 no 0.591 0 6
1 62 GLU QB 83 no 0.0 0.0 0.000 0.215 0.215 7 0 no 0.465 0 0
1 62 GLU QG 106 no 60.0 28.7 0.088 0.308 0.220 5 0 yes 0.804 0 10
1 63 GLY QA 92 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 64 GLY QA 66 yes 95.0 96.4 1.485 1.540 0.055 9 4 no 0.666 0 2
1 65 PRO QB 39 no 95.0 91.1 1.340 1.471 0.131 11 0 no 0.497 0 0
1 65 PRO QD 44 yes 90.0 79.0 1.106 1.401 0.294 11 5 no 0.634 0 2
1 67 GLU QG 15 no 90.0 60.2 3.314 5.509 2.195 19 3 yes 1.310 8 11
1 68 ILE QG 38 no 100.0 99.1 0.943 0.952 0.009 11 0 no 0.146 0 0
1 70 GLY QA 86 no 85.0 97.2 0.216 0.222 0.006 7 1 no 0.000 0 0
1 71 LEU QB 11 yes 95.0 69.9 0.770 1.101 0.331 20 6 yes 1.555 2 4
1 71 LEU QD 3 no 50.0 3.1 0.146 4.789 4.643 25 6 yes 2.482 19 20
1 72 GLN QB 88 no 80.0 56.1 1.584 2.825 1.241 7 3 yes 2.225 5 7
1 72 GLN QE 23 no 25.0 61.0 0.942 1.545 0.603 15 6 yes 1.961 9 16
1 74 GLY QA 82 no 80.0 100.0 0.224 0.224 0.000 7 0 no 0.000 0 0
1 75 ASP QB 43 yes 90.0 63.6 0.372 0.584 0.213 11 4 yes 1.114 2 4
1 79 GLN QB 62 no 70.0 76.0 1.052 1.385 0.333 9 3 yes 1.189 3 5
1 79 GLN QE 14 no 100.0 92.7 3.526 3.804 0.278 20 14 yes 1.512 1 2
1 79 GLN QG 32 no 80.0 55.3 3.280 5.936 2.656 13 7 yes 2.164 12 19
1 80 VAL QG 12 no 100.0 94.4 23.148 24.518 1.370 20 7 yes 1.440 10 12
1 81 ASN QB 18 yes 100.0 96.1 0.425 0.443 0.017 18 10 no 0.074 0 0
1 81 ASN QD 16 no 100.0 98.8 2.324 2.351 0.027 19 8 no 0.327 0 0
1 82 GLY QA 49 no 100.0 92.7 0.067 0.073 0.005 10 4 no 0.175 0 0
1 83 TRP QB 45 yes 95.0 24.4 0.256 1.049 0.793 10 0 yes 1.450 7 9
1 84 ASP QB 118 no 5.0 0.1 0.000 0.003 0.003 4 0 no 0.180 0 0
1 85 MET QB 127 no 75.0 6.7 0.003 0.047 0.044 3 0 no 0.367 0 0
1 85 MET QG 33 no 90.0 91.7 0.220 0.240 0.020 12 1 no 0.527 0 1
1 87 MET QB 117 no 65.0 60.1 0.022 0.037 0.015 4 0 no 0.271 0 0
1 87 MET QG 138 no 10.0 24.3 0.000 0.000 0.000 2 0 no 0.072 0 0
1 88 VAL QG 27 no 95.0 96.4 17.393 18.035 0.643 13 2 yes 2.031 3 5
1 90 HIS QB 81 no 100.0 98.4 0.731 0.743 0.012 7 0 no 0.179 0 0
1 91 ASP QB 37 yes 95.0 52.7 0.118 0.223 0.105 11 0 yes 1.276 1 1
1 92 GLN QE 9 no 90.0 40.9 0.538 1.314 0.776 22 7 yes 1.529 6 10
1 92 GLN QG 21 no 50.0 9.0 0.090 1.004 0.914 15 4 yes 1.382 11 13
1 94 ARG QD 109 no 65.0 77.4 0.076 0.098 0.022 5 2 no 0.422 0 0
1 94 ARG QG 47 no 55.0 15.0 0.248 1.657 1.409 10 2 yes 1.752 8 18
1 95 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 95 LYS QG 57 no 65.0 42.1 0.682 1.621 0.938 9 1 yes 1.755 6 7
1 96 ARG QB 143 no 50.0 7.7 0.018 0.233 0.215 2 1 yes 0.719 0 10
1 96 ARG QD 98 yes 80.0 63.7 0.398 0.624 0.226 6 1 yes 1.224 1 3
1 96 ARG QG 148 no 50.0 95.8 0.179 0.186 0.008 1 0 no 0.283 0 0
1 97 LEU QB 147 no 90.0 93.0 0.152 0.163 0.011 1 0 no 0.186 0 0
1 97 LEU QD 71 no 70.0 6.2 0.061 0.987 0.926 8 0 yes 1.691 7 9
1 99 LYS QB 137 yes 100.0 98.9 0.868 0.877 0.009 2 0 no 0.216 0 0
1 99 LYS QG 70 no 60.0 83.5 0.026 0.031 0.005 8 0 no 0.507 0 1
1 101 SER QB 105 no 65.0 29.5 0.015 0.049 0.035 5 0 no 0.371 0 0
1 103 GLU QG 116 no 30.0 47.6 0.184 0.387 0.203 4 0 no 0.895 0 6
1 104 VAL QG 6 no 95.0 58.1 3.003 5.170 2.167 22 2 yes 1.813 18 28
1 105 VAL QG 104 no 65.0 31.2 0.760 2.433 1.673 5 0 yes 2.485 6 7
1 106 ARG QB 115 yes 100.0 89.1 2.025 2.274 0.249 4 0 yes 1.119 1 5
1 106 ARG QG 91 no 45.0 0.0 0.000 1.487 1.487 6 0 yes 1.677 11 23
1 107 LEU QB 41 no 35.0 70.8 0.391 0.552 0.161 11 2 no 0.596 0 1
1 107 LEU QD 26 no 55.0 32.8 0.304 0.925 0.621 13 2 yes 1.259 3 22
1 108 LEU QB 13 yes 100.0 98.4 4.216 4.285 0.069 20 8 no 0.520 0 2
1 108 LEU QD 19 no 70.0 69.1 6.767 9.799 3.032 17 9 yes 2.602 14 36
1 109 VAL QG 8 no 80.0 78.7 8.756 11.126 2.369 22 6 yes 2.203 20 27
1 111 ARG QD 61 no 50.0 0.7 0.001 0.216 0.215 9 3 no 0.846 0 2
1 111 ARG QG 136 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.461 0 0
1 112 GLN QB 74 yes 75.0 50.6 0.256 0.507 0.250 8 2 no 0.910 0 7
1 112 GLN QE 20 no 35.0 50.9 0.371 0.729 0.358 16 8 yes 1.675 1 2
1 112 GLN QG 31 yes 100.0 75.4 0.571 0.757 0.186 13 6 yes 1.307 1 2
1 114 LEU QD 69 no 85.0 69.7 2.596 3.722 1.126 8 0 yes 1.924 6 8
1 115 GLN QB 90 no 55.0 18.8 0.037 0.195 0.159 6 0 no 0.616 0 9
1 116 LYS QB 114 no 65.0 41.3 0.057 0.139 0.081 4 0 no 0.691 0 4
1 118 VAL QG 113 no 50.0 16.2 0.114 0.704 0.590 4 0 yes 0.850 0 19
1 119 GLN QB 142 yes 85.0 85.5 0.278 0.326 0.047 2 1 no 0.586 0 2
1 119 GLN QE 108 yes 90.0 98.8 0.817 0.827 0.010 5 1 no 0.156 0 0
1 120 GLN QB 132 no 75.0 35.4 0.015 0.041 0.027 3 1 no 0.591 0 1
1 120 GLN QE 122 no 100.0 99.4 1.037 1.043 0.006 4 1 no 0.197 0 0
1 122 MET QB 146 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.014 0 0
1 122 MET QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 LEU QD 134 no 45.0 26.5 0.048 0.182 0.134 2 0 no 0.768 0 5
2 2 GLU QB 100 no 70.0 12.4 0.073 0.585 0.512 6 2 no 0.741 0 8
2 3 ASN QB 30 no 35.0 29.8 0.010 0.034 0.024 13 5 no 0.324 0 0
2 3 ASN QD 112 no 15.0 100.0 0.000 0.000 0.000 5 5 no 0.000 0 0
2 4 LEU QD 103 no 25.0 22.5 0.963 4.282 3.319 5 0 yes 8.563 5 6
2 5 GLU QB 102 no 60.0 50.9 0.786 1.545 0.759 5 0 yes 1.768 12 12
2 7 MET QB 80 no 65.0 46.2 1.518 3.288 1.771 7 0 yes 3.632 13 14
2 7 MET QG 125 no 5.0 95.6 0.005 0.005 0.000 3 0 no 0.058 0 0
2 8 VAL QG 68 yes 90.0 89.9 1.099 1.222 0.123 8 0 yes 1.200 1 3
stop_
save_
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