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 |
|
|
416007 |
2ddy   |
6014 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ddy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 14.5
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 29.0
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 42.313
_Stereo_assign_list.Total_e_high_states 186.109
_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 9 LYS QB 85 no 48.0 5.2 0.020 0.375 0.355 4 0 no 0.965 0 12
1 10 TRP QB 46 no 96.0 75.2 0.203 0.271 0.067 7 3 no 0.580 0 3
1 12 SER QB 54 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.290 0 0
1 14 VAL QG 9 no 64.0 72.5 1.050 1.448 0.399 17 0 yes 1.517 4 11
1 15 VAL QG 2 no 100.0 99.1 0.245 0.247 0.002 26 7 no 0.499 0 0
1 17 TYR QB 38 no 100.0 100.0 0.199 0.199 0.000 8 1 no 0.000 0 0
1 17 TYR QD 95 no 64.0 53.2 3.612 6.785 3.172 3 0 yes 3.227 9 9
1 17 TYR QE 120 no 4.0 40.2 0.081 0.201 0.120 2 2 no 0.297 0 0
1 18 ARG QB 66 no 40.0 80.8 0.109 0.135 0.026 5 1 no 0.717 0 1
1 19 ILE QG 12 no 92.0 30.7 0.628 2.050 1.421 13 2 yes 2.151 15 32
1 20 VAL QG 89 no 88.0 98.6 1.085 1.101 0.016 4 1 no 0.000 0 0
1 21 SER QB 24 no 48.0 18.4 0.150 0.816 0.666 10 3 yes 1.523 2 31
1 22 TYR QB 88 no 96.0 97.1 1.150 1.184 0.034 4 1 no 0.307 0 0
1 24 ARG QB 53 no 76.0 96.7 0.059 0.061 0.002 6 0 no 0.181 0 0
1 25 ASP QB 26 no 96.0 86.2 0.564 0.654 0.090 9 0 no 0.554 0 2
1 26 LEU QB 67 no 32.0 100.0 0.010 0.010 0.000 5 2 no 0.000 0 0
1 26 LEU QD 3 no 40.0 4.1 0.013 0.326 0.313 26 8 no 0.995 0 9
1 27 PRO QB 117 no 100.0 100.0 1.517 1.517 0.000 2 0 no 0.034 0 0
1 28 HIS QB 116 no 100.0 79.7 0.607 0.762 0.154 2 0 no 0.643 0 9
1 29 ILE QG 25 no 56.0 13.6 0.060 0.442 0.381 9 0 yes 0.871 0 25
1 31 VAL QG 5 yes 96.0 83.5 1.536 1.839 0.303 21 5 yes 1.902 1 5
1 32 ASP QB 52 no 100.0 65.5 0.897 1.370 0.473 6 0 yes 0.862 0 22
1 33 ARG QB 51 yes 96.0 77.8 0.121 0.156 0.034 6 0 no 0.778 0 2
1 34 LEU QD 29 no 64.0 13.1 0.024 0.182 0.158 9 4 no 0.867 0 4
1 35 VAL QG 4 no 40.0 100.0 0.167 0.167 0.000 24 8 no 0.000 0 0
1 37 LYS QG 87 no 52.0 85.7 0.887 1.035 0.148 4 1 no 0.906 0 7
1 39 LEU QB 13 no 100.0 100.0 0.246 0.246 0.000 13 5 no 0.000 0 0
1 39 LEU QD 1 no 88.0 92.4 3.643 3.944 0.301 29 13 yes 1.242 2 6
1 40 ASN QB 64 no 56.0 50.3 0.629 1.251 0.622 5 0 yes 1.139 5 19
1 41 MET QB 84 no 100.0 94.8 2.965 3.126 0.161 4 0 no 0.722 0 6
1 41 MET QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLY QA 37 no 80.0 19.4 0.037 0.192 0.155 8 1 yes 1.036 1 5
1 46 ILE QG 16 no 100.0 89.1 0.984 1.105 0.121 11 1 no 0.535 0 1
1 48 LEU QB 23 no 96.0 97.0 0.119 0.123 0.004 10 2 no 0.213 0 0
1 48 LEU QD 6 no 100.0 99.0 1.756 1.773 0.017 21 6 no 0.417 0 0
1 49 HIS QB 114 no 100.0 97.3 0.946 0.972 0.026 2 0 no 0.343 0 0
1 50 PHE QB 36 yes 96.0 82.7 0.156 0.188 0.032 8 1 no 0.499 0 0
1 50 PHE QD 128 no 64.0 77.8 1.854 2.383 0.528 1 0 yes 2.866 14 16
1 50 PHE QE 99 no 64.0 23.1 0.276 1.197 0.921 3 3 no 0.575 0 2
1 52 LYS QB 127 no 100.0 100.0 0.021 0.021 0.000 1 0 no 0.000 0 0
1 52 LYS QG 50 no 100.0 98.0 0.807 0.824 0.016 6 0 no 0.207 0 0
1 53 VAL QG 58 yes 92.0 99.9 0.606 0.606 0.000 6 1 no 0.074 0 0
1 54 VAL QG 15 no 8.0 100.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 56 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 59 ASP QB 65 yes 96.0 45.1 0.578 1.284 0.705 5 1 yes 1.047 1 25
1 61 MET QB 83 yes 88.0 91.9 2.458 2.674 0.216 4 0 yes 1.064 2 7
1 63 GLY QA 40 no 100.0 84.9 0.882 1.038 0.156 8 2 no 0.484 0 0
1 64 PHE QB 82 no 96.0 98.3 2.194 2.232 0.038 4 0 no 0.752 0 2
1 64 PHE QD 131 no 72.0 27.6 0.084 0.303 0.219 1 1 no 0.947 0 1
1 67 GLY QA 113 yes 100.0 100.0 0.165 0.165 0.000 2 0 no 0.000 0 0
1 70 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 SER QB 93 no 60.0 87.8 0.038 0.043 0.005 3 0 no 0.630 0 1
1 73 TYR QB 81 no 100.0 96.6 0.693 0.717 0.024 4 0 no 0.401 0 0
1 74 PRO QB 49 no 84.0 29.6 0.025 0.085 0.060 6 0 no 0.943 0 2
1 75 PHE QB 63 no 100.0 70.7 0.127 0.179 0.052 5 0 no 0.508 0 1
1 75 PHE QD 111 yes 100.0 98.4 7.977 8.105 0.128 2 0 no 0.741 0 4
1 75 PHE QE 110 yes 100.0 100.0 19.252 19.261 0.010 2 0 no 0.339 0 0
1 76 ASP QB 109 no 100.0 86.8 0.031 0.036 0.005 2 0 no 0.344 0 0
1 77 GLY QA 92 no 40.0 79.8 0.027 0.034 0.007 3 0 no 0.281 0 0
1 79 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ASN QB 108 no 76.0 98.6 0.702 0.712 0.010 2 0 no 0.300 0 0
1 82 LEU QB 28 no 100.0 84.1 0.323 0.384 0.061 9 4 no 0.408 0 0
1 82 LEU QD 7 yes 84.0 59.6 1.105 1.854 0.749 21 7 yes 1.555 9 13
1 84 HIS QB 79 no 100.0 98.4 1.144 1.162 0.018 4 0 no 0.152 0 0
1 86 PHE QB 60 no 48.0 1.6 0.004 0.280 0.276 6 6 no 0.453 0 0
1 88 PRO QD 118 no 100.0 65.7 1.760 2.678 0.917 2 1 no 0.315 0 0
1 88 PRO QG 126 no 100.0 99.1 2.192 2.213 0.020 1 0 no 0.346 0 0
1 89 GLY QA 98 no 44.0 34.5 0.317 0.917 0.601 3 1 yes 1.531 7 24
1 92 LEU QB 30 yes 100.0 87.4 4.311 4.935 0.624 9 6 yes 0.803 0 29
1 92 LEU QD 20 no 48.0 90.5 0.037 0.041 0.004 11 6 no 0.313 0 0
1 93 GLY QA 22 no 100.0 95.3 3.264 3.425 0.161 10 2 no 0.631 0 6
1 94 GLY QA 43 no 100.0 88.8 0.453 0.510 0.057 7 0 no 0.401 0 0
1 95 ASP QB 125 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
1 97 HIS QB 42 yes 92.0 66.9 1.586 2.370 0.784 7 0 yes 0.918 0 36
1 98 PHE QB 35 no 100.0 90.7 2.134 2.352 0.219 8 0 no 0.969 0 4
1 98 PHE QD 78 no 100.0 99.8 15.469 15.497 0.028 4 0 no 0.244 0 0
1 98 PHE QE 91 no 100.0 100.0 10.804 10.804 0.000 3 0 no 0.000 0 0
1 99 ASP QB 34 no 100.0 54.0 1.761 3.258 1.497 8 0 yes 1.635 12 42
1 100 GLU QB 33 yes 84.0 26.6 0.206 0.774 0.568 8 0 yes 1.188 3 18
1 101 ASP QB 77 yes 100.0 94.9 0.463 0.488 0.025 4 0 no 0.360 0 0
1 102 GLU QB 14 no 72.0 37.9 0.473 1.247 0.774 12 2 yes 1.586 8 31
1 102 GLU QG 57 no 68.0 30.1 1.098 3.652 2.554 6 1 yes 2.074 21 51
1 103 ARG QB 48 no 60.0 12.0 0.140 1.164 1.024 6 0 yes 1.248 16 29
1 106 ASP QB 45 yes 88.0 80.9 0.107 0.132 0.025 7 2 no 0.386 0 0
1 107 GLY QA 56 no 84.0 57.8 0.946 1.637 0.691 6 1 yes 1.331 5 24
1 108 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QB 44 no 68.0 59.7 0.157 0.263 0.106 7 2 no 0.746 0 4
1 110 LEU QD 68 no 88.0 12.6 0.002 0.017 0.015 5 3 no 0.311 0 0
1 111 GLY QA 21 no 100.0 3.5 0.000 0.008 0.008 10 1 no 0.256 0 0
1 112 ILE QG 106 no 68.0 84.8 0.043 0.051 0.008 2 0 no 0.586 0 1
1 113 ASN QB 97 no 96.0 93.6 1.721 1.839 0.118 3 1 no 0.219 0 0
1 114 PHE QB 59 no 96.0 79.2 0.585 0.739 0.154 6 2 no 0.995 0 7
1 115 LEU QB 55 yes 92.0 84.8 0.582 0.686 0.104 6 1 no 0.927 0 2
1 115 LEU QD 19 no 84.0 66.4 0.271 0.408 0.137 11 6 yes 1.851 1 1
1 122 LEU QB 17 no 100.0 79.8 1.397 1.751 0.353 11 2 yes 0.754 0 16
1 123 GLY QA 47 no 76.0 41.3 0.042 0.102 0.060 6 0 no 0.558 0 1
1 124 HIS QB 76 no 100.0 100.0 0.383 0.383 0.000 4 0 no 0.000 0 0
1 126 LEU QD 8 no 100.0 70.9 2.545 3.593 1.047 18 5 yes 2.010 9 20
1 127 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 129 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 HIS QB 104 no 100.0 80.8 0.298 0.369 0.071 2 0 no 0.513 0 2
1 133 ASP QB 74 yes 100.0 96.5 5.101 5.286 0.185 4 0 no 0.837 0 3
1 135 ASN QB 73 no 92.0 79.4 0.716 0.902 0.186 4 0 no 0.829 0 3
1 137 VAL QG 41 no 20.0 100.0 0.010 0.010 0.000 7 0 no 0.000 0 0
1 138 MET QB 72 yes 100.0 100.0 0.297 0.297 0.000 4 0 no 0.000 0 0
1 139 TYR QB 71 no 84.0 61.1 0.357 0.584 0.227 4 0 yes 1.431 2 6
1 142 TYR QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 143 GLY QA 70 no 64.0 30.6 0.032 0.106 0.073 4 0 no 0.597 0 4
1 144 ASN QB 69 no 44.0 12.0 0.022 0.179 0.157 4 0 no 0.789 0 4
1 145 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 ASN QB 86 no 60.0 50.6 0.069 0.136 0.067 4 1 no 0.634 0 3
1 149 ASN QD 96 no 60.0 59.2 0.923 1.560 0.637 3 1 yes 1.743 9 12
1 150 PHE QD 123 no 56.0 92.1 0.321 0.348 0.027 1 0 no 0.425 0 0
1 150 PHE QE 119 no 48.0 74.4 0.398 0.535 0.137 2 2 no 0.000 0 0
1 151 LYS QB 90 no 56.0 6.7 0.073 1.079 1.007 3 0 yes 1.457 11 21
1 151 LYS QD 102 no 36.0 53.6 0.059 0.110 0.051 2 0 no 0.598 0 1
1 152 LEU QD 11 yes 76.0 78.6 0.624 0.794 0.170 14 0 no 0.913 0 3
1 154 GLN QB 130 no 96.0 47.6 3.665 7.694 4.029 1 1 yes 1.630 2 20
1 155 ASP QB 101 no 40.0 20.6 0.092 0.444 0.352 2 0 yes 0.888 0 17
1 156 ASP QB 62 no 80.0 75.5 0.090 0.120 0.029 5 0 no 0.535 0 4
1 158 LYS QB 27 no 64.0 7.9 0.359 4.552 4.194 9 2 yes 2.876 23 26
1 159 GLY QA 39 no 92.0 45.0 0.688 1.530 0.842 8 2 yes 2.146 3 24
1 161 GLN QB 122 no 60.0 61.7 0.214 0.346 0.133 1 0 yes 1.196 5 8
1 161 GLN QG 100 no 56.0 17.8 0.010 0.056 0.046 2 0 no 0.549 0 2
1 162 LYS QB 129 no 96.0 74.6 1.984 2.659 0.675 1 1 no 0.354 0 0
1 163 LEU QB 10 no 72.0 5.1 0.023 0.448 0.426 15 4 yes 1.019 1 16
1 163 LEU QD 18 no 44.0 51.9 0.200 0.386 0.186 11 4 yes 1.179 3 4
1 164 TYR QB 32 no 64.0 3.6 0.030 0.833 0.802 8 0 yes 1.304 7 23
1 164 TYR QD 121 no 88.0 81.0 3.542 4.371 0.829 1 0 yes 2.732 3 3
1 165 GLY QA 61 no 96.0 88.8 0.026 0.030 0.003 5 0 no 0.419 0 0
1 166 LYS QB 31 no 92.0 82.5 0.475 0.576 0.101 8 0 no 0.654 0 2
stop_
save_
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