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 |
|
|
424505 |
2fy9   |
6826 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fy9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 166
_Stereo_assign_list.Swap_count 54
_Stereo_assign_list.Swap_percentage 32.5
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 13.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 73.443
_Stereo_assign_list.Total_e_high_states 560.609
_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 2 LYS QB 67 yes 100.0 97.9 2.207 2.255 0.048 14 11 no 0.300 0 0
1 2 LYS QD 148 no 60.0 10.8 0.244 2.264 2.019 4 4 yes 2.369 5 5
1 2 LYS QE 139 no 30.0 24.4 0.160 0.654 0.494 5 5 yes 1.102 1 4
1 2 LYS QG 109 no 100.0 99.8 2.439 2.443 0.004 10 9 no 0.113 0 0
1 3 SER QB 112 no 70.0 79.5 2.030 2.553 0.523 9 5 yes 1.375 3 3
1 4 ILE QG 41 yes 100.0 89.6 4.319 4.823 0.504 17 11 yes 1.400 1 3
1 5 GLY QA 70 no 100.0 55.9 3.189 5.707 2.518 14 12 yes 1.637 8 9
1 6 VAL QG 2 no 100.0 94.7 3.333 3.521 0.188 35 24 no 0.123 0 0
1 7 VAL QG 3 no 100.0 88.6 26.854 30.322 3.467 34 21 no 0.122 0 0
1 8 ARG QB 74 no 100.0 99.1 1.750 1.765 0.015 13 8 no 0.169 0 0
1 8 ARG QD 25 no 70.0 57.5 0.439 0.763 0.324 20 16 no 0.939 0 2
1 8 ARG QG 52 yes 90.0 52.8 4.815 9.114 4.300 15 11 yes 1.528 3 3
1 9 LYS QB 34 yes 100.0 100.0 1.630 1.631 0.001 18 12 no 0.065 0 0
1 9 LYS QD 80 no 100.0 96.8 2.375 2.453 0.078 13 11 no 0.759 0 1
1 9 LYS QE 157 no 70.0 31.9 0.067 0.211 0.144 3 3 no 0.340 0 0
1 10 VAL QG 1 no 100.0 88.8 8.212 9.244 1.032 38 24 no 0.392 0 0
1 11 ASP QB 134 yes 100.0 100.0 1.870 1.871 0.000 5 1 no 0.035 0 0
1 12 GLU QB 98 no 100.0 96.2 0.043 0.044 0.002 11 10 no 0.371 0 0
1 12 GLU QG 121 no 100.0 66.6 2.771 4.162 1.391 8 6 no 0.054 0 0
1 13 LEU QB 129 no 100.0 98.8 0.703 0.712 0.009 6 3 no 0.172 0 0
1 13 LEU QD 78 no 100.0 98.4 8.703 8.844 0.141 13 10 no 0.186 0 0
1 14 GLY QA 58 yes 100.0 99.7 1.034 1.037 0.003 15 13 no 0.139 0 0
1 15 ARG QB 37 no 100.0 89.1 1.672 1.876 0.204 18 15 no 0.020 0 0
1 15 ARG QD 49 no 90.0 21.3 0.050 0.233 0.183 16 16 yes 1.072 1 1
1 15 ARG QG 20 no 100.0 99.4 5.570 5.603 0.033 21 15 no 0.196 0 0
1 16 ILE QG 106 yes 100.0 96.4 6.975 7.235 0.260 10 7 no 0.155 0 0
1 17 VAL QG 4 no 100.0 97.5 2.435 2.497 0.062 31 24 no 0.392 0 0
1 18 MET QB 82 no 100.0 95.2 5.728 6.017 0.289 12 6 no 0.056 0 0
1 18 MET QG 142 no 100.0 99.4 0.600 0.604 0.003 4 3 no 0.108 0 0
1 19 PRO QB 75 no 100.0 99.8 2.438 2.442 0.004 13 9 no 0.112 0 0
1 19 PRO QD 24 yes 100.0 92.3 5.425 5.877 0.452 20 14 no 0.179 0 0
1 19 PRO QG 42 yes 100.0 100.0 0.608 0.608 0.000 17 14 no 0.094 0 0
1 20 ILE QG 94 yes 100.0 99.7 3.061 3.071 0.009 11 6 no 0.119 0 0
1 21 GLU QB 87 yes 100.0 99.8 0.443 0.443 0.001 12 9 no 0.070 0 0
1 21 GLU QG 111 yes 100.0 99.4 2.439 2.453 0.014 9 5 no 0.123 0 0
1 22 LEU QB 150 yes 80.0 91.1 1.086 1.192 0.106 3 0 no 0.731 0 2
1 22 LEU QD 50 no 100.0 99.1 14.569 14.703 0.133 15 5 no 0.126 0 0
1 23 ARG QB 23 yes 100.0 99.9 4.308 4.313 0.005 20 11 no 0.087 0 0
1 23 ARG QD 77 yes 100.0 97.9 3.384 3.457 0.074 13 10 no 0.448 0 0
1 23 ARG QG 60 no 100.0 99.6 4.794 4.811 0.017 14 8 no 0.204 0 0
1 24 ARG QB 63 no 100.0 99.6 4.415 4.432 0.016 14 10 no 0.148 0 0
1 24 ARG QD 66 no 100.0 95.1 6.157 6.476 0.319 14 11 no 0.087 0 0
1 24 ARG QG 45 yes 100.0 69.1 5.540 8.021 2.480 16 11 no 0.128 0 0
1 26 LEU QB 22 yes 100.0 57.2 2.869 5.015 2.147 21 17 no 0.360 0 0
1 27 ASP QB 91 no 70.0 22.6 0.045 0.199 0.154 12 12 no 0.969 0 3
1 28 ILE QG 128 yes 100.0 99.7 4.448 4.461 0.013 6 3 no 0.126 0 0
1 30 ILE QG 149 yes 100.0 100.0 3.650 3.650 0.000 3 0 no 0.027 0 0
1 31 LYS QB 92 no 100.0 99.9 2.324 2.325 0.001 11 2 no 0.050 0 0
1 31 LYS QE 124 no 70.0 66.9 1.699 2.540 0.841 7 5 yes 1.435 4 11
1 31 LYS QG 117 yes 100.0 100.0 1.106 1.106 0.000 8 3 no 0.031 0 0
1 32 ASP QB 13 yes 100.0 55.9 3.695 6.605 2.910 23 11 no 0.219 0 0
1 33 SER QB 32 no 100.0 83.7 2.221 2.653 0.432 19 16 no 0.161 0 0
1 34 ILE QG 160 no 100.0 100.0 0.483 0.483 0.000 2 1 no 0.000 0 0
1 35 GLU QB 12 yes 100.0 76.5 7.205 9.417 2.212 24 22 no 0.317 0 0
1 35 GLU QG 55 yes 90.0 58.0 2.587 4.462 1.874 15 12 no 0.216 0 0
1 36 PHE QB 6 no 100.0 98.2 3.401 3.465 0.064 28 19 no 0.156 0 0
1 37 PHE QB 76 no 90.0 93.2 6.815 7.316 0.501 13 10 yes 1.564 1 2
1 38 VAL QG 11 no 100.0 99.7 6.491 6.511 0.020 24 18 no 0.174 0 0
1 39 ASP QB 54 no 70.0 71.3 0.020 0.028 0.008 15 12 no 0.470 0 0
1 40 GLY QA 69 no 100.0 100.0 0.009 0.009 0.000 14 12 no 0.000 0 0
1 41 ASP QB 81 yes 80.0 80.9 0.754 0.932 0.179 13 12 no 0.722 0 3
1 42 LYS QB 40 no 60.0 21.8 0.143 0.656 0.513 17 9 yes 0.704 0 15
1 42 LYS QE 136 yes 90.0 78.3 1.105 1.412 0.307 5 4 yes 1.197 1 3
1 42 LYS QG 16 no 100.0 91.3 2.200 2.410 0.210 23 20 no 0.406 0 0
1 43 ILE QG 84 no 100.0 98.8 1.035 1.048 0.013 12 7 no 0.126 0 0
1 44 ILE QG 114 yes 100.0 92.8 3.191 3.438 0.246 9 7 no 0.191 0 0
1 45 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 45 LEU QD 59 no 100.0 100.0 7.696 7.697 0.000 14 8 no 0.035 0 0
1 46 LYS QB 166 no 100.0 99.7 0.019 0.019 0.000 1 1 no 0.317 0 0
1 46 LYS QE 147 no 50.0 54.8 1.845 3.367 1.522 4 4 yes 2.597 2 3
1 47 LYS QB 38 no 100.0 91.6 4.462 4.869 0.407 18 16 no 0.023 0 0
1 47 LYS QD 116 no 100.0 100.0 1.457 1.457 0.000 9 8 no 0.070 0 0
1 47 LYS QE 146 no 80.0 95.1 0.058 0.061 0.003 4 4 no 0.759 0 1
1 47 LYS QG 21 no 100.0 96.9 2.563 2.646 0.083 21 17 no 0.790 0 1
1 48 TYR QB 68 yes 100.0 99.8 5.768 5.781 0.013 14 12 no 0.161 0 0
1 49 LYS QB 138 yes 100.0 97.3 1.140 1.171 0.031 5 5 no 0.239 0 0
1 49 LYS QD 156 no 100.0 100.0 0.043 0.043 0.000 3 3 no 0.384 0 0
1 50 PRO QB 135 no 40.0 69.2 0.003 0.004 0.001 5 4 no 0.088 0 0
1 50 PRO QD 110 yes 100.0 72.0 2.914 4.046 1.132 10 10 no 0.119 0 0
1 50 PRO QG 155 no 80.0 70.0 0.088 0.126 0.038 3 3 no 0.969 0 2
1 51 HIS QB 165 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 VAL QG 151 no 100.0 99.8 2.295 2.300 0.005 3 2 no 0.164 0 0
1 54 CYS QB 145 no 70.0 62.0 1.922 3.100 1.179 4 4 yes 1.761 1 3
2 2 LYS QB 108 no 100.0 97.1 1.391 1.433 0.042 10 9 no 0.300 0 0
2 2 LYS QD 144 no 60.0 53.5 1.771 3.308 1.537 4 4 yes 2.953 5 6
2 2 LYS QE 154 no 100.0 100.0 0.005 0.005 0.000 3 3 no 0.271 0 0
2 2 LYS QG 65 yes 100.0 99.3 2.167 2.182 0.015 14 11 no 0.346 0 0
2 3 SER QB 120 no 70.0 64.9 1.887 2.906 1.019 8 6 yes 1.941 7 7
2 4 ILE QG 19 no 100.0 94.5 5.352 5.663 0.311 21 13 yes 0.977 0 5
2 5 GLY QA 79 yes 100.0 75.1 5.472 7.286 1.814 13 11 yes 1.335 4 8
2 6 VAL QG 7 no 100.0 88.8 4.646 5.230 0.584 27 20 no 0.110 0 0
2 7 VAL QG 9 no 100.0 83.3 12.380 14.863 2.483 26 14 no 0.134 0 0
2 8 ARG QB 62 yes 100.0 99.6 2.018 2.025 0.007 14 10 no 0.187 0 0
2 8 ARG QD 36 no 90.0 79.5 1.479 1.862 0.383 18 15 no 0.394 0 0
2 8 ARG QG 61 no 90.0 56.7 5.168 9.119 3.951 14 10 yes 1.268 2 2
2 9 LYS QB 51 no 100.0 100.0 3.312 3.313 0.001 15 10 no 0.072 0 0
2 9 LYS QD 64 no 100.0 97.2 3.013 3.099 0.087 14 11 no 0.759 0 1
2 9 LYS QE 153 no 60.0 5.5 0.008 0.152 0.144 3 3 no 0.340 0 0
2 10 VAL QG 29 no 100.0 100.0 4.613 4.613 0.000 19 14 no 0.000 0 0
2 11 ASP QB 133 no 100.0 100.0 2.161 2.162 0.000 5 1 no 0.066 0 0
2 12 GLU QB 86 yes 100.0 88.9 0.325 0.366 0.041 12 9 no 0.371 0 0
2 12 GLU QG 118 yes 100.0 46.7 1.504 3.220 1.717 8 4 yes 1.732 6 7
2 13 LEU QB 122 yes 100.0 100.0 1.153 1.153 0.000 7 4 no 0.000 0 0
2 13 LEU QD 123 no 100.0 99.9 5.792 5.797 0.005 7 5 no 0.105 0 0
2 14 GLY QA 89 no 100.0 99.4 4.113 4.136 0.023 12 10 no 0.182 0 0
2 15 ARG QB 73 yes 100.0 99.4 1.781 1.791 0.011 13 8 no 0.169 0 0
2 15 ARG QD 48 yes 90.0 78.3 0.467 0.597 0.129 16 15 no 0.355 0 0
2 15 ARG QG 14 yes 100.0 99.7 5.709 5.725 0.016 23 17 no 0.196 0 0
2 16 ILE QG 105 yes 100.0 97.4 7.028 7.212 0.184 10 7 no 0.150 0 0
2 17 VAL QG 8 no 100.0 99.3 4.352 4.382 0.030 27 23 no 0.355 0 0
2 18 MET QB 104 yes 100.0 99.6 3.757 3.774 0.016 10 6 no 0.268 0 0
2 18 MET QG 96 no 100.0 98.9 0.939 0.949 0.010 11 7 no 0.167 0 0
2 19 PRO QB 95 yes 100.0 100.0 1.484 1.484 0.000 11 7 no 0.000 0 0
2 19 PRO QD 28 no 100.0 43.2 2.770 6.406 3.636 19 14 no 0.179 0 0
2 19 PRO QG 31 no 100.0 96.4 1.939 2.012 0.073 19 16 no 0.394 0 0
2 20 ILE QG 102 no 100.0 99.8 5.087 5.097 0.010 10 5 no 0.127 0 0
2 21 GLU QB 97 no 100.0 99.5 0.151 0.151 0.001 11 9 no 0.070 0 0
2 21 GLU QG 103 no 100.0 100.0 1.044 1.044 0.000 10 6 no 0.000 0 0
2 22 LEU QB 132 no 100.0 100.0 0.176 0.176 0.000 5 1 no 0.000 0 0
2 22 LEU QD 72 no 100.0 100.0 14.068 14.069 0.001 13 8 no 0.268 0 0
2 23 ARG QB 27 no 100.0 100.0 3.766 3.768 0.001 19 10 no 0.053 0 0
2 23 ARG QD 90 no 80.0 98.6 0.472 0.479 0.007 12 12 no 0.139 0 0
2 23 ARG QG 43 yes 100.0 99.4 1.958 1.970 0.012 16 8 no 0.204 0 0
2 24 ARG QB 44 yes 100.0 99.6 4.215 4.232 0.017 16 11 no 0.148 0 0
2 24 ARG QD 85 yes 100.0 99.9 2.722 2.724 0.002 12 9 no 0.127 0 0
2 24 ARG QG 47 no 100.0 100.0 3.076 3.076 0.000 16 12 no 0.023 0 0
2 26 LEU QB 30 yes 100.0 64.6 1.544 2.388 0.844 19 16 no 0.544 0 1
2 27 ASP QB 99 no 30.0 18.2 0.029 0.161 0.131 11 11 no 0.969 0 2
2 28 ILE QG 127 yes 100.0 99.1 5.994 6.047 0.053 6 2 no 0.221 0 0
2 30 ILE QG 158 yes 100.0 100.0 3.746 3.746 0.000 2 0 no 0.007 0 0
2 31 LYS QB 100 yes 100.0 100.0 1.490 1.490 0.000 10 2 no 0.000 0 0
2 31 LYS QE 113 no 70.0 64.8 1.399 2.158 0.760 9 6 yes 1.530 11 14
2 31 LYS QG 101 no 100.0 100.0 1.230 1.230 0.000 10 5 no 0.000 0 0
2 32 ASP QB 33 no 100.0 60.2 5.514 9.158 3.645 18 12 no 0.238 0 0
2 33 SER QB 15 yes 100.0 94.0 7.629 8.116 0.487 23 19 no 0.154 0 0
2 35 GLU QB 39 no 100.0 94.0 4.611 4.903 0.292 18 17 no 0.016 0 0
2 35 GLU QG 35 yes 100.0 99.3 1.085 1.093 0.007 18 15 no 0.216 0 0
2 36 PHE QB 5 no 100.0 94.9 8.029 8.459 0.430 28 18 no 0.128 0 0
2 37 PHE QB 115 no 90.0 74.6 0.773 1.037 0.264 9 8 no 0.191 0 0
2 38 VAL QG 46 no 100.0 100.0 2.735 2.736 0.001 16 12 no 0.040 0 0
2 39 ASP QB 107 no 100.0 99.9 0.136 0.136 0.000 10 9 no 0.027 0 0
2 40 GLY QA 57 no 100.0 100.0 0.620 0.620 0.000 15 13 no 0.000 0 0
2 41 ASP QB 53 no 80.0 18.1 0.164 0.903 0.740 15 12 no 0.866 0 3
2 42 LYS QB 18 no 100.0 100.0 2.327 2.327 0.000 21 13 no 0.009 0 0
2 42 LYS QE 141 no 70.0 10.4 0.032 0.302 0.271 4 3 no 0.887 0 4
2 42 LYS QG 17 no 100.0 91.4 2.586 2.827 0.242 22 19 no 0.406 0 0
2 43 ILE QG 71 no 100.0 98.5 0.881 0.894 0.013 13 7 no 0.126 0 0
2 44 ILE QG 83 no 100.0 99.6 6.947 6.972 0.025 12 7 no 0.191 0 0
2 45 LEU QB 119 no 100.0 100.0 0.550 0.550 0.000 8 6 no 0.000 0 0
2 45 LEU QD 93 no 100.0 100.0 3.912 3.912 0.000 11 4 no 0.049 0 0
2 46 LYS QB 164 no 30.0 100.0 0.022 0.022 0.000 1 1 no 0.000 0 0
2 46 LYS QE 152 no 70.0 85.6 1.716 2.004 0.288 3 3 yes 1.524 3 5
2 47 LYS QB 26 no 100.0 95.9 2.495 2.600 0.106 20 18 no 0.544 0 1
2 47 LYS QD 88 yes 100.0 99.8 3.904 3.913 0.009 12 10 no 0.225 0 0
2 47 LYS QE 140 no 10.0 15.0 0.011 0.072 0.061 4 3 no 0.759 0 1
2 47 LYS QG 10 yes 100.0 74.1 9.159 12.359 3.200 25 17 no 0.238 0 0
2 48 TYR QB 56 yes 100.0 85.5 9.507 11.121 1.615 15 13 no 0.126 0 0
2 49 LYS QB 137 yes 100.0 95.2 1.060 1.114 0.054 5 5 no 0.304 0 0
2 49 LYS QD 161 no 100.0 100.0 0.043 0.043 0.000 2 2 no 0.384 0 0
2 50 PRO QB 131 no 100.0 100.0 0.140 0.140 0.000 6 5 no 0.000 0 0
2 50 PRO QD 126 no 100.0 77.9 3.549 4.553 1.005 7 7 no 0.304 0 0
2 50 PRO QG 130 no 90.0 72.7 0.335 0.461 0.126 6 5 no 0.969 0 2
2 51 HIS QB 163 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 52 GLY QA 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 53 VAL QG 159 no 100.0 99.9 2.346 2.349 0.003 2 1 no 0.112 0 0
2 54 CYS QB 143 no 60.0 50.8 1.575 3.100 1.526 4 4 yes 2.049 5 15
stop_
save_
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