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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518032 |
2l39   |
17174 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l39
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 51
_Stereo_assign_list.Swap_percentage 34.9
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 16.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 170.061
_Stereo_assign_list.Total_e_high_states 909.463
_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 116 no 35.0 56.5 0.373 0.660 0.288 18 0 yes 1.946 2 12
1 4 VAL QG 14 no 60.0 12.7 2.213 17.436 15.223 56 22 yes 2.833 74 122
1 7 LEU QB 11 no 95.0 87.9 0.644 0.733 0.088 60 22 no 0.627 0 2
1 7 LEU QD 7 yes 85.0 84.3 4.112 4.878 0.766 80 32 yes 1.264 6 16
1 8 GLY QA 86 yes 95.0 95.4 0.220 0.231 0.011 26 6 no 0.152 0 0
1 9 GLY QA 121 yes 100.0 94.9 3.354 3.534 0.180 18 6 no 0.079 0 0
1 11 MET QB 79 no 100.0 99.9 6.507 6.511 0.004 26 0 no 0.074 0 0
1 12 LEU QB 62 no 100.0 53.3 8.986 16.850 7.864 32 12 no 0.102 0 0
1 12 LEU QD 8 no 65.0 42.4 4.046 9.545 5.499 76 34 yes 1.769 42 74
1 13 GLY QA 30 no 100.0 95.3 6.998 7.345 0.347 44 22 no 0.106 0 0
1 14 SER QB 134 no 55.0 53.5 0.051 0.095 0.044 10 0 no 0.333 0 0
1 16 MET QB 110 no 90.0 97.4 4.522 4.643 0.121 20 4 no 0.635 0 4
1 16 MET QG 53 yes 100.0 72.1 5.329 7.396 2.067 34 4 no 0.110 0 0
1 17 SER QB 137 no 50.0 23.4 0.041 0.174 0.134 10 4 no 0.635 0 4
1 18 ARG QB 91 no 95.0 88.0 2.787 3.168 0.381 26 18 no 0.588 0 4
1 18 ARG QD 38 no 65.0 85.6 0.596 0.696 0.100 40 20 no 0.564 0 4
1 18 ARG QG 103 no 70.0 74.4 1.541 2.070 0.530 22 12 no 0.703 0 8
1 19 PRO QB 44 no 100.0 73.8 10.723 14.526 3.804 38 20 no 0.085 0 0
1 19 PRO QD 31 yes 75.0 26.8 0.222 0.830 0.608 44 28 no 0.412 0 0
1 20 MET QB 146 no 35.0 100.0 0.138 0.138 0.000 2 0 no 0.000 0 0
1 20 MET QG 125 yes 85.0 90.7 2.908 3.206 0.298 16 0 no 0.869 0 10
1 21 ILE QG 10 no 100.0 98.4 9.402 9.552 0.150 64 22 no 0.097 0 0
1 22 HIS QB 78 yes 100.0 99.4 1.190 1.197 0.007 26 0 no 0.080 0 0
1 23 PHE QB 49 no 100.0 99.1 1.522 1.536 0.014 36 16 no 0.089 0 0
1 24 GLY QA 130 yes 100.0 99.8 0.906 0.909 0.002 14 2 no 0.073 0 0
1 25 ASN QB 145 no 55.0 99.9 0.041 0.041 0.000 2 0 no 0.022 0 0
1 25 ASN QD 37 no 95.0 94.7 7.442 7.863 0.420 40 16 yes 1.026 2 4
1 28 GLU QB 16 yes 100.0 98.5 3.116 3.163 0.047 54 14 no 0.165 0 0
1 28 GLU QG 23 yes 100.0 98.7 2.992 3.030 0.038 46 10 no 0.103 0 0
1 29 ASP QB 106 no 95.0 98.0 0.615 0.628 0.013 20 2 no 0.165 0 0
1 30 ARG QG 94 no 40.0 18.2 0.353 1.940 1.587 24 6 yes 1.550 4 44
1 31 TYR QB 52 yes 100.0 98.1 0.625 0.637 0.012 34 2 no 0.086 0 0
1 32 TYR QB 57 yes 100.0 98.2 1.327 1.351 0.024 32 2 no 0.119 0 0
1 33 ARG QB 141 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 ARG QD 124 yes 85.0 77.1 1.267 1.645 0.377 16 0 yes 1.238 2 8
1 33 ARG QG 101 no 100.0 99.7 4.075 4.089 0.014 22 2 no 0.098 0 0
1 34 GLU QG 89 yes 95.0 77.2 1.114 1.443 0.329 26 8 yes 1.047 2 8
1 35 ASN QB 74 yes 100.0 99.6 3.130 3.142 0.013 30 8 no 0.123 0 0
1 35 ASN QD 51 no 95.0 99.9 2.083 2.086 0.003 34 0 no 0.078 0 0
1 36 MET QB 47 no 100.0 94.7 4.919 5.192 0.273 36 12 yes 1.160 2 10
1 36 MET QG 73 no 100.0 98.2 4.531 4.612 0.081 30 8 no 0.564 0 4
1 37 TYR QB 143 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QB 81 no 90.0 77.5 0.026 0.034 0.008 26 2 no 0.200 0 0
1 38 ARG QD 90 no 95.0 98.5 1.928 1.957 0.030 26 10 no 0.387 0 0
1 38 ARG QG 100 no 95.0 99.9 1.818 1.819 0.001 22 0 no 0.063 0 0
1 40 PRO QB 72 no 100.0 49.5 7.196 14.534 7.337 30 8 no 0.073 0 0
1 40 PRO QD 27 no 100.0 85.7 4.782 5.579 0.798 44 14 no 0.096 0 0
1 40 PRO QG 88 no 100.0 69.5 6.007 8.642 2.635 26 8 no 0.640 0 2
1 41 ASN QB 71 yes 100.0 99.8 2.361 2.367 0.006 30 6 no 0.083 0 0
1 41 ASN QD 84 yes 90.0 88.3 0.459 0.520 0.061 26 4 no 0.507 0 2
1 42 GLN QB 21 yes 100.0 93.2 0.655 0.702 0.048 48 22 no 0.098 0 0
1 42 GLN QE 35 no 100.0 99.7 3.433 3.441 0.009 42 18 no 0.082 0 0
1 42 GLN QG 33 yes 90.0 93.9 1.336 1.423 0.087 42 12 no 0.097 0 0
1 43 VAL QG 2 no 85.0 80.5 37.338 46.358 9.020 112 40 yes 2.646 46 88
1 44 TYR QB 46 yes 100.0 59.8 5.593 9.352 3.759 36 12 no 0.077 0 0
1 45 TYR QB 117 no 20.0 75.9 0.210 0.277 0.067 18 2 no 0.200 0 0
1 46 ARG QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QD 122 no 100.0 97.8 0.867 0.886 0.019 18 8 no 0.115 0 0
1 46 ARG QG 58 no 100.0 97.0 0.874 0.901 0.027 32 6 no 0.103 0 0
1 47 PRO QB 136 no 100.0 99.9 1.153 1.155 0.001 10 4 no 0.065 0 0
1 47 PRO QD 29 yes 100.0 99.9 2.618 2.621 0.004 44 16 no 0.106 0 0
1 47 PRO QG 133 yes 100.0 90.8 10.014 11.028 1.014 14 6 no 0.104 0 0
1 48 VAL QG 4 no 85.0 81.8 26.559 32.469 5.910 88 32 yes 1.859 50 84
1 49 ASP QB 120 no 65.0 6.2 0.051 0.821 0.770 18 4 no 0.614 0 2
1 50 GLN QB 119 no 80.0 33.9 4.948 14.576 9.628 18 4 yes 1.712 8 8
1 50 GLN QE 48 no 100.0 99.7 7.363 7.383 0.021 36 16 no 0.094 0 0
1 51 TYR QB 140 no 100.0 99.7 0.825 0.827 0.002 8 0 no 0.068 0 0
1 52 SER QB 135 no 10.0 31.5 0.004 0.013 0.009 10 4 no 0.097 0 0
1 53 ASN QB 109 no 80.0 68.7 3.599 5.242 1.642 20 4 yes 1.433 8 24
1 53 ASN QD 98 yes 85.0 84.9 1.671 1.969 0.298 24 14 yes 1.173 2 2
1 54 GLN QB 76 no 100.0 69.4 1.689 2.435 0.745 30 14 yes 1.456 8 8
1 54 GLN QE 64 no 100.0 99.4 3.087 3.106 0.019 32 18 no 0.094 0 0
1 54 GLN QG 61 no 100.0 99.1 1.404 1.416 0.012 32 10 no 0.090 0 0
1 55 ASN QB 96 yes 95.0 61.0 2.967 4.868 1.900 24 10 yes 1.457 4 8
1 55 ASN QD 128 no 100.0 99.8 8.043 8.055 0.012 16 6 no 0.088 0 0
1 56 ASN QB 99 yes 95.0 99.5 7.673 7.715 0.042 22 0 no 0.387 0 0
1 56 ASN QD 132 no 40.0 46.5 0.127 0.273 0.146 14 6 no 0.000 0 0
1 58 VAL QG 5 no 100.0 99.9 77.797 77.912 0.115 88 42 no 0.870 0 8
1 59 HIS QB 108 yes 100.0 99.5 4.089 4.109 0.020 20 4 no 0.088 0 0
1 60 ASP QB 115 no 80.0 84.1 0.900 1.071 0.171 18 0 no 0.768 0 6
1 61 CYS QB 56 no 20.0 39.6 0.052 0.132 0.080 34 16 no 0.318 0 0
1 62 VAL QG 6 no 100.0 95.8 38.486 40.167 1.680 84 36 no 0.740 0 4
1 63 ASN QB 45 no 100.0 99.3 2.615 2.633 0.018 36 4 no 0.098 0 0
1 63 ASN QD 118 yes 95.0 94.9 1.319 1.390 0.071 18 4 no 0.755 0 2
1 64 ILE QG 139 no 100.0 100.0 2.091 2.091 0.000 8 0 no 0.000 0 0
1 66 ILE QG 18 yes 95.0 81.4 6.363 7.814 1.451 50 18 yes 1.155 2 8
1 67 LYS QB 80 yes 100.0 98.8 1.654 1.674 0.019 26 2 no 0.103 0 0
1 67 LYS QG 60 no 100.0 99.6 8.310 8.347 0.037 32 8 no 0.101 0 0
1 68 GLN QB 20 no 100.0 98.4 2.560 2.600 0.041 48 12 no 0.083 0 0
1 68 GLN QE 75 no 100.0 95.8 6.126 6.395 0.269 30 14 no 0.109 0 0
1 68 GLN QG 26 no 80.0 58.7 3.259 5.555 2.295 44 14 no 0.085 0 0
1 69 HIS QB 138 no 100.0 99.9 1.271 1.273 0.001 8 0 no 0.079 0 0
1 71 VAL QG 25 no 100.0 99.8 23.612 23.665 0.053 44 8 no 0.137 0 0
1 76 LYS QB 69 yes 100.0 99.8 2.152 2.155 0.004 30 4 no 0.084 0 0
1 76 LYS QG 92 no 60.0 72.6 0.048 0.066 0.018 24 0 no 0.130 0 0
1 77 GLY QA 131 yes 100.0 98.8 1.944 1.969 0.024 14 4 no 0.107 0 0
1 78 GLU QG 50 no 40.0 4.7 0.002 0.047 0.044 34 0 no 0.258 0 0
1 79 ASN QB 114 no 95.0 92.7 0.396 0.427 0.031 18 0 no 0.142 0 0
1 79 ASN QD 129 no 95.0 98.7 1.235 1.251 0.016 14 0 no 0.370 0 0
1 80 PHE QB 41 no 100.0 99.9 6.853 6.861 0.007 38 12 no 0.101 0 0
1 82 GLU QB 105 yes 100.0 97.9 0.631 0.644 0.013 20 0 no 0.113 0 0
1 82 GLU QG 68 no 100.0 98.1 1.506 1.535 0.029 30 4 no 0.091 0 0
1 84 ASP QB 19 no 100.0 99.9 9.087 9.099 0.012 48 12 no 0.084 0 0
1 85 VAL QG 9 yes 100.0 98.6 39.221 39.768 0.546 64 18 no 0.108 0 0
1 86 LYS QB 107 no 100.0 100.0 2.595 2.596 0.001 20 4 no 0.075 0 0
1 86 LYS QG 85 yes 100.0 99.1 3.205 3.235 0.030 26 6 no 0.109 0 0
1 87 MET QB 67 yes 100.0 99.6 8.952 8.985 0.033 30 2 no 0.092 0 0
1 87 MET QG 15 no 100.0 86.1 9.636 11.190 1.554 54 8 no 0.099 0 0
1 88 MET QB 40 no 95.0 69.3 1.504 2.170 0.666 38 10 no 0.070 0 0
1 88 MET QG 28 yes 75.0 41.2 0.791 1.920 1.129 44 16 no 0.640 0 2
1 89 GLU QB 112 no 100.0 99.9 4.244 4.248 0.004 20 8 no 0.071 0 0
1 89 GLU QG 34 yes 85.0 82.9 0.858 1.036 0.177 42 16 no 0.740 0 2
1 90 ARG QB 24 yes 100.0 98.7 2.996 3.035 0.039 44 6 no 0.095 0 0
1 90 ARG QD 54 yes 75.0 69.5 4.555 6.555 2.000 34 6 yes 2.374 14 22
1 90 ARG QG 39 no 100.0 99.8 7.919 7.934 0.015 38 2 no 0.088 0 0
1 91 VAL QG 1 yes 90.0 88.0 55.983 63.630 7.647 126 54 yes 1.887 44 66
1 92 VAL QG 3 no 55.0 21.5 10.316 48.056 37.740 104 32 yes 2.454 216 320
1 93 GLU QB 95 no 100.0 99.5 1.287 1.293 0.006 24 8 no 0.078 0 0
1 93 GLU QG 87 no 85.0 84.4 0.734 0.870 0.136 26 8 no 0.884 0 4
1 94 GLN QB 97 no 100.0 96.1 9.793 10.188 0.395 24 14 no 0.637 0 2
1 94 GLN QE 55 no 40.0 11.4 0.314 2.759 2.446 34 16 no 0.687 0 2
1 94 GLN QG 63 yes 100.0 99.7 6.068 6.084 0.016 32 14 no 0.107 0 0
1 95 MET QB 59 no 100.0 98.9 6.338 6.409 0.070 32 8 no 0.092 0 0
1 95 MET QG 13 yes 90.0 91.4 7.146 7.817 0.671 56 22 no 0.637 0 6
1 96 CYS QB 43 no 100.0 74.2 2.062 2.779 0.717 38 18 no 0.884 0 4
1 97 VAL QG 12 yes 75.0 77.1 17.335 22.477 5.142 58 30 yes 1.966 20 40
1 99 GLN QB 83 no 65.0 11.1 0.100 0.903 0.803 26 4 no 0.443 0 0
1 99 GLN QE 36 yes 75.0 22.3 1.472 6.616 5.144 42 20 no 0.952 0 10
1 99 GLN QG 102 no 100.0 95.7 5.655 5.912 0.257 22 4 no 0.113 0 0
1 100 TYR QB 42 yes 100.0 94.4 9.421 9.977 0.555 38 16 no 0.095 0 0
1 101 GLN QB 77 no 100.0 99.7 1.149 1.153 0.004 28 6 no 0.077 0 0
1 101 GLN QE 111 no 100.0 99.8 4.162 4.171 0.009 20 8 no 0.096 0 0
1 101 GLN QG 70 yes 100.0 96.8 2.086 2.155 0.069 30 6 no 0.110 0 0
1 102 LYS QB 82 yes 100.0 99.8 5.775 5.786 0.011 26 4 no 0.105 0 0
1 102 LYS QG 66 no 90.0 97.9 0.780 0.797 0.017 30 2 no 0.177 0 0
1 103 GLU QB 32 no 100.0 87.2 10.894 12.495 1.601 42 10 no 0.101 0 0
1 103 GLU QG 22 no 55.0 32.3 1.244 3.849 2.605 46 10 yes 2.051 20 52
1 104 SER QB 17 no 80.0 59.8 1.887 3.158 1.271 50 10 yes 1.360 10 18
1 105 GLN QE 104 yes 90.0 95.9 0.809 0.843 0.034 20 0 no 0.324 0 0
1 105 GLN QG 113 yes 100.0 98.3 1.517 1.543 0.026 18 0 no 0.117 0 0
1 107 TYR QB 93 no 100.0 76.4 2.043 2.674 0.631 24 4 no 0.080 0 0
1 108 TYR QB 123 yes 100.0 98.7 0.925 0.938 0.013 16 0 no 0.099 0 0
1 111 ARG QB 65 yes 100.0 99.9 4.301 4.306 0.005 30 0 no 0.082 0 0
1 112 ARG QB 127 no 35.0 47.8 0.138 0.288 0.150 16 6 no 0.974 0 6
1 112 ARG QG 126 no 65.0 47.6 1.191 2.501 1.309 16 6 yes 1.565 26 26
1 113 SER QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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