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 |
|
|
591068 |
2mxa   |
19971 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mxa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 49
_Stereo_assign_list.Swap_percentage 33.6
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 15.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 53.566
_Stereo_assign_list.Total_e_high_states 606.494
_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 5 VAL QG 4 no 100.0 97.6 12.684 12.996 0.312 20 6 no 0.188 0 0
1 6 ASP QB 43 yes 100.0 99.8 4.708 4.716 0.008 12 3 no 0.101 0 0
1 7 ILE QG 42 no 100.0 78.6 9.442 12.008 2.566 12 3 no 0.082 0 0
1 9 VAL QG 114 no 80.0 57.4 0.472 0.822 0.350 5 2 yes 1.050 2 4
1 10 ASN QB 55 no 40.0 4.0 0.003 0.071 0.068 11 4 no 0.484 0 0
1 10 ASN QD 95 no 100.0 82.1 0.084 0.102 0.018 7 6 no 0.230 0 0
1 12 PRO QB 117 no 90.0 87.5 0.865 0.989 0.124 5 4 no 0.541 0 1
1 12 PRO QD 79 no 90.0 86.2 0.858 0.996 0.137 9 6 yes 1.060 1 1
1 12 PRO QG 94 no 90.0 86.6 0.399 0.461 0.062 7 6 no 0.655 0 1
1 13 GLY QA 136 yes 100.0 100.0 0.172 0.172 0.000 3 0 no 0.000 0 0
1 14 PHE QB 74 yes 100.0 99.7 2.151 2.159 0.007 9 2 no 0.105 0 0
1 15 SER QB 103 yes 100.0 100.0 3.908 3.909 0.001 6 1 no 0.036 0 0
1 18 VAL QG 3 yes 100.0 88.3 14.355 16.261 1.906 20 5 no 0.319 0 0
1 21 VAL QG 10 no 100.0 99.7 26.120 26.209 0.089 17 3 no 0.119 0 0
1 22 LYS QB 34 no 100.0 74.7 2.718 3.638 0.920 13 4 no 0.260 0 0
1 22 LYS QE 67 yes 90.0 90.4 1.312 1.452 0.140 10 6 no 0.908 0 2
1 22 LYS QG 38 yes 90.0 76.6 0.432 0.564 0.132 13 8 no 0.908 0 2
1 23 VAL QG 70 no 100.0 99.9 12.264 12.281 0.017 9 0 no 0.118 0 0
1 25 ASN QB 75 yes 100.0 98.1 1.540 1.570 0.030 9 3 no 0.197 0 0
1 25 ASN QD 93 no 100.0 99.1 1.917 1.933 0.017 7 6 no 0.138 0 0
1 26 LEU QB 31 no 100.0 99.5 4.401 4.423 0.022 13 3 no 0.184 0 0
1 26 LEU QD 17 no 100.0 92.0 6.478 7.045 0.567 16 10 no 0.210 0 0
1 27 VAL QG 25 no 100.0 99.9 22.901 22.932 0.031 14 7 no 0.179 0 0
1 28 GLU QB 125 yes 100.0 99.4 0.392 0.394 0.002 4 0 no 0.057 0 0
1 28 GLU QG 142 no 100.0 94.3 0.007 0.007 0.000 2 1 no 0.129 0 0
1 30 LEU QB 88 no 100.0 99.7 3.324 3.334 0.010 8 4 no 0.124 0 0
1 30 LEU QD 8 no 100.0 79.2 25.675 32.426 6.752 19 7 no 0.152 0 0
1 31 GLN QE 6 no 100.0 94.4 4.515 4.782 0.268 20 13 no 0.229 0 0
1 31 GLN QG 12 no 100.0 95.0 3.180 3.348 0.168 17 7 no 0.971 0 2
1 33 PRO QB 126 yes 100.0 98.8 0.542 0.549 0.006 4 1 no 0.115 0 0
1 33 PRO QG 113 no 100.0 83.0 0.044 0.053 0.009 5 2 no 0.102 0 0
1 34 GLY QA 140 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.089 0 0
1 35 PRO QB 59 no 100.0 65.1 0.107 0.165 0.058 11 5 no 0.352 0 0
1 35 PRO QD 78 no 100.0 74.5 0.168 0.226 0.058 9 6 no 0.352 0 0
1 35 PRO QG 37 no 90.0 83.2 0.049 0.059 0.010 13 8 no 0.192 0 0
1 36 PHE QB 66 no 50.0 52.4 1.715 3.271 1.557 10 5 yes 1.460 5 13
1 38 VAL QG 135 no 60.0 9.4 0.019 0.200 0.182 3 0 no 0.697 0 4
1 39 PHE QB 64 yes 100.0 99.5 0.765 0.768 0.004 10 1 no 0.082 0 0
1 41 PRO QB 112 no 100.0 99.9 3.746 3.749 0.003 5 1 no 0.091 0 0
1 42 ASN QB 49 no 60.0 87.1 0.889 1.021 0.132 12 6 no 0.443 0 0
1 42 ASN QD 26 yes 100.0 56.1 0.522 0.929 0.408 14 8 no 0.173 0 0
1 43 ASP QB 110 no 100.0 99.1 0.533 0.538 0.005 5 0 no 0.169 0 0
1 44 ASP QB 92 yes 100.0 99.5 1.062 1.068 0.006 7 2 no 0.074 0 0
1 46 PHE QB 69 no 90.0 62.3 0.018 0.028 0.011 9 0 no 0.129 0 0
1 48 LYS QB 54 no 100.0 99.4 2.338 2.352 0.013 11 4 no 0.140 0 0
1 48 LYS QE 146 no 10.0 100.0 0.027 0.027 0.000 1 1 no 0.000 0 0
1 48 LYS QG 30 yes 100.0 99.0 2.710 2.736 0.027 13 3 no 0.171 0 0
1 49 LEU QB 89 no 30.0 9.0 0.153 1.700 1.547 8 6 yes 1.494 6 19
1 49 LEU QD 52 no 100.0 99.8 5.557 5.570 0.013 11 3 no 0.094 0 0
1 50 PRO QD 116 no 70.0 14.5 0.493 3.394 2.900 5 4 yes 1.729 10 10
1 52 GLY QA 124 no 70.0 70.1 0.207 0.295 0.088 4 0 no 0.908 0 4
1 54 ILE QG 27 yes 100.0 99.8 4.470 4.477 0.007 13 2 no 0.105 0 0
1 56 SER QB 123 no 100.0 99.9 0.852 0.853 0.001 4 0 no 0.040 0 0
1 57 LEU QB 33 yes 100.0 99.6 3.085 3.096 0.012 13 4 no 0.114 0 0
1 57 LEU QD 24 no 100.0 87.5 14.053 16.066 2.013 14 7 no 0.210 0 0
1 58 VAL QG 15 no 100.0 95.0 38.290 40.313 2.023 17 8 no 0.151 0 0
1 59 GLN QB 48 yes 100.0 88.2 4.342 4.924 0.582 12 6 yes 2.389 1 1
1 59 GLN QE 50 yes 100.0 99.9 2.061 2.064 0.003 12 8 no 0.061 0 0
1 59 GLN QG 16 no 100.0 89.0 1.011 1.137 0.126 16 9 no 0.109 0 0
1 60 ASN QB 87 no 90.0 86.0 0.188 0.219 0.031 8 4 no 0.227 0 0
1 60 ASN QD 120 no 100.0 79.0 2.196 2.780 0.584 5 5 yes 1.743 1 1
1 61 PRO QB 115 no 100.0 99.8 0.329 0.329 0.001 5 3 no 0.059 0 0
1 61 PRO QG 141 no 100.0 100.0 0.304 0.304 0.000 2 1 no 0.026 0 0
1 62 PRO QB 60 yes 100.0 83.6 4.845 5.797 0.952 11 6 no 0.156 0 0
1 62 PRO QD 119 no 100.0 98.9 0.052 0.052 0.001 5 5 no 0.059 0 0
1 62 PRO QG 80 no 100.0 99.5 0.485 0.488 0.002 9 7 no 0.120 0 0
1 63 GLN QB 143 no 100.0 100.0 0.539 0.539 0.000 1 0 no 0.000 0 0
1 63 GLN QE 14 no 80.0 32.0 0.738 2.303 1.566 17 8 no 0.331 0 0
1 63 GLN QG 131 no 80.0 79.2 1.653 2.088 0.434 4 3 no 0.971 0 4
1 64 LEU QB 41 yes 100.0 97.3 3.927 4.035 0.108 12 3 no 0.318 0 0
1 64 LEU QD 18 yes 100.0 99.3 29.571 29.766 0.195 15 7 no 0.318 0 0
1 65 GLY QA 22 yes 100.0 99.1 0.746 0.753 0.006 14 6 no 0.104 0 0
1 66 ARG QB 129 yes 100.0 99.6 0.681 0.684 0.003 4 2 no 0.085 0 0
1 66 ARG QD 130 no 100.0 92.4 3.330 3.604 0.275 4 3 yes 1.197 2 2
1 66 ARG QG 109 no 40.0 84.0 0.416 0.495 0.079 5 0 no 0.522 0 1
1 67 ILE QG 32 no 100.0 85.4 0.975 1.141 0.166 13 4 no 0.971 0 2
1 68 LEU QB 105 no 100.0 89.0 0.040 0.045 0.005 6 3 no 0.227 0 0
1 68 LEU QD 2 yes 100.0 83.5 11.879 14.219 2.339 21 7 no 0.247 0 0
1 69 LYS QB 134 no 100.0 100.0 0.021 0.021 0.000 3 0 no 0.301 0 0
1 70 TYR QB 139 no 90.0 89.0 0.894 1.004 0.110 2 0 yes 1.048 1 1
1 72 VAL QG 29 yes 100.0 98.9 13.346 13.495 0.149 13 3 no 0.639 0 3
1 73 VAL QG 20 yes 100.0 99.9 19.300 19.329 0.028 14 1 no 0.127 0 0
1 75 GLY QA 102 no 100.0 41.0 0.173 0.423 0.250 6 1 no 0.545 0 2
1 77 TYR QB 65 no 90.0 92.3 2.710 2.937 0.227 10 4 yes 1.142 1 2
1 78 LYS QB 39 no 60.0 21.7 0.008 0.038 0.030 12 2 no 0.393 0 0
1 78 LYS QD 128 no 60.0 46.2 0.380 0.823 0.443 4 2 yes 1.081 4 9
1 78 LYS QG 58 no 60.0 30.0 0.137 0.457 0.320 11 5 no 0.934 0 4
1 81 ASP QB 83 no 90.0 89.1 1.334 1.497 0.163 8 1 no 0.517 0 1
1 82 LEU QB 23 no 100.0 99.8 3.859 3.868 0.009 14 7 no 0.144 0 0
1 82 LEU QD 13 yes 100.0 99.7 3.585 3.594 0.009 17 8 no 0.273 0 0
1 83 LYS QB 73 no 40.0 7.9 0.145 1.837 1.692 9 2 yes 1.340 8 16
1 83 LYS QD 145 no 30.0 15.9 0.099 0.625 0.526 1 1 yes 1.236 3 5
1 83 LYS QG 138 no 60.0 49.6 0.572 1.154 0.582 3 1 no 0.999 0 8
1 84 ARG QB 35 no 20.0 16.3 0.045 0.276 0.231 13 5 yes 0.755 0 8
1 84 ARG QD 106 yes 90.0 22.3 0.148 0.664 0.516 6 5 no 0.704 0 1
1 84 ARG QG 77 no 80.0 64.3 0.450 0.700 0.250 9 6 no 0.281 0 0
1 85 MET QB 46 yes 100.0 98.8 0.458 0.463 0.006 12 4 no 0.080 0 0
1 85 MET QG 76 yes 100.0 99.2 0.647 0.652 0.005 9 4 no 0.082 0 0
1 86 GLY QA 82 no 100.0 98.0 0.174 0.177 0.004 8 0 no 0.077 0 0
1 87 ILE QG 19 yes 100.0 99.9 0.829 0.830 0.001 14 0 no 0.036 0 0
1 88 VAL QG 7 yes 100.0 99.8 16.995 17.033 0.038 19 3 no 0.143 0 0
1 90 SER QB 133 no 100.0 100.0 0.016 0.016 0.000 3 0 no 0.223 0 0
1 91 LEU QB 40 no 90.0 97.4 2.037 2.090 0.053 12 3 no 0.366 0 0
1 91 LEU QD 11 yes 100.0 99.5 7.089 7.126 0.036 17 5 no 0.366 0 0
1 92 GLU QB 62 yes 100.0 98.1 1.620 1.652 0.032 11 8 no 0.156 0 0
1 92 GLU QG 53 no 70.0 37.5 0.307 0.821 0.513 11 4 yes 1.862 1 5
1 93 GLY QA 81 yes 100.0 99.7 0.843 0.846 0.002 8 0 no 0.062 0 0
1 94 SER QB 111 no 90.0 81.7 1.603 1.962 0.358 5 1 yes 1.517 1 1
1 96 ILE QG 72 yes 90.0 98.2 1.545 1.573 0.028 9 2 no 0.407 0 0
1 97 PRO QB 108 no 100.0 95.3 0.008 0.008 0.000 5 0 no 0.032 0 0
1 98 ILE QG 51 no 100.0 99.9 0.994 0.995 0.001 11 3 no 0.042 0 0
1 99 HIS QB 122 no 20.0 23.3 0.007 0.029 0.022 4 0 no 0.341 0 0
1 100 GLY QA 99 yes 100.0 99.5 0.527 0.530 0.003 6 0 no 0.075 0 0
1 101 ASP QB 121 no 100.0 100.0 0.028 0.028 0.000 4 0 no 0.175 0 0
1 102 ASN QB 137 no 50.0 77.5 0.529 0.683 0.154 3 1 yes 1.230 5 5
1 103 PRO QB 45 yes 100.0 99.2 0.901 0.908 0.007 12 4 no 0.112 0 0
1 103 PRO QD 96 no 90.0 91.0 0.081 0.090 0.008 7 7 no 0.112 0 0
1 103 PRO QG 36 yes 100.0 99.7 3.025 3.033 0.009 13 7 no 0.119 0 0
1 104 LEU QB 44 yes 100.0 99.8 2.548 2.552 0.005 12 4 no 0.068 0 0
1 104 LEU QD 5 yes 100.0 95.3 27.142 28.482 1.340 20 11 yes 1.271 3 9
1 105 GLU QB 127 no 50.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 105 GLU QG 104 no 50.0 16.0 0.159 0.994 0.835 6 3 yes 1.266 4 10
1 106 VAL QG 1 no 100.0 86.0 23.597 27.431 3.834 23 4 no 0.453 0 0
1 107 LYS QB 61 yes 100.0 92.3 0.457 0.495 0.038 11 7 no 0.519 0 1
1 107 LYS QD 144 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 107 LYS QG 57 yes 80.0 93.6 0.650 0.695 0.044 11 5 no 0.453 0 0
1 108 ASN QB 86 no 100.0 99.3 0.013 0.013 0.000 8 4 no 0.220 0 0
1 108 ASN QD 85 no 100.0 98.6 1.261 1.279 0.018 8 4 no 0.220 0 0
1 111 VAL QG 84 yes 100.0 100.0 6.779 6.779 0.000 8 2 no 0.028 0 0
1 112 LEU QB 91 no 100.0 99.9 3.010 3.014 0.004 7 2 no 0.036 0 0
1 112 LEU QD 47 no 100.0 93.7 16.359 17.462 1.103 12 6 yes 1.351 6 6
1 115 ASP QB 90 no 70.0 30.8 0.515 1.674 1.159 7 0 yes 1.734 4 6
1 116 ILE QG 68 yes 100.0 97.7 0.849 0.869 0.020 9 0 no 0.148 0 0
1 117 GLU QB 132 no 70.0 81.1 0.935 1.152 0.218 3 0 yes 0.993 0 14
1 117 GLU QG 98 no 100.0 98.6 1.777 1.803 0.026 6 0 no 0.241 0 0
1 119 GLU QG 101 no 90.0 91.4 0.071 0.078 0.007 6 1 no 0.468 0 0
1 120 ASN QB 56 yes 100.0 100.0 0.317 0.317 0.000 11 5 no 0.003 0 0
1 120 ASN QD 118 yes 100.0 100.0 0.363 0.363 0.000 5 5 no 0.000 0 0
1 121 GLY QA 21 no 100.0 42.7 1.358 3.182 1.824 14 2 no 0.160 0 0
1 122 ILE QG 100 yes 100.0 99.9 3.622 3.627 0.004 6 1 no 0.099 0 0
1 123 ILE QG 97 no 100.0 99.4 1.571 1.581 0.009 6 0 no 0.146 0 0
1 124 HIS QB 63 no 70.0 30.8 1.210 3.934 2.724 10 1 yes 1.619 15 26
1 125 VAL QG 28 yes 100.0 100.0 18.289 18.291 0.002 13 3 no 0.045 0 0
1 126 ILE QG 107 no 100.0 99.7 1.716 1.721 0.006 5 0 no 0.105 0 0
1 127 ASP QB 71 no 30.0 60.9 0.356 0.585 0.229 9 1 no 0.608 0 3
1 129 VAL QG 9 no 100.0 99.9 30.535 30.566 0.032 17 2 no 0.163 0 0
stop_
save_
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