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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520622 |
2le2   |
17689 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2le2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 19.6
_Stereo_assign_list.Deassign_count 52
_Stereo_assign_list.Deassign_percentage 35.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 59.944
_Stereo_assign_list.Total_e_high_states 132.861
_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 VAL QG 130 no 10.0 14.1 0.009 0.064 0.055 2 0 no 0.985 0 1
1 3 GLN QB 129 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.141 0 0
1 3 GLN QG 148 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.059 0 0
1 4 ASN QB 128 no 15.0 78.3 0.010 0.012 0.003 2 0 no 0.164 0 0
1 5 ASP QB 94 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.126 0 0
1 6 PHE QB 93 yes 100.0 93.7 0.149 0.159 0.010 4 0 no 0.244 0 0
1 7 VAL QG 72 no 50.0 7.2 0.002 0.023 0.021 5 0 no 0.408 0 0
1 8 ASP QB 92 no 70.0 49.4 0.018 0.036 0.018 4 0 no 0.581 0 2
1 9 SER QB 46 no 100.0 0.0 0.000 0.281 0.281 8 4 no 0.950 0 9
1 10 TYR QB 30 no 100.0 100.0 0.220 0.220 0.000 10 4 no 0.000 0 0
1 11 ASP QB 64 no 70.0 22.0 0.155 0.704 0.549 6 0 yes 1.018 1 17
1 12 VAL QG 4 no 100.0 96.6 9.051 9.367 0.315 28 9 yes 1.114 2 9
1 14 MET QB 104 no 85.0 89.1 0.423 0.475 0.052 3 0 no 0.597 0 3
1 14 MET QG 36 no 70.0 38.0 1.526 4.019 2.493 9 4 yes 1.945 20 36
1 15 LEU QD 6 no 50.0 8.3 0.138 1.661 1.523 25 8 yes 1.718 3 7
1 16 LEU QD 8 no 50.0 58.9 0.151 0.256 0.105 22 4 no 0.712 0 3
1 17 GLN QB 127 yes 100.0 93.9 0.367 0.391 0.024 2 0 no 0.584 0 1
1 17 GLN QE 74 no 100.0 0.0 0.000 0.107 0.107 5 4 no 0.816 0 2
1 17 GLN QG 32 no 95.0 68.5 0.079 0.115 0.036 9 3 yes 1.458 1 1
1 18 ASP QB 42 yes 95.0 41.3 0.981 2.373 1.392 8 0 yes 1.237 12 34
1 19 ASP QB 147 no 30.0 64.5 0.001 0.001 0.001 1 0 no 0.069 0 0
1 20 ASP QB 91 no 30.0 95.2 0.018 0.018 0.001 4 0 no 0.133 0 0
1 21 GLY QA 26 no 100.0 66.5 0.463 0.695 0.233 11 7 no 0.816 0 2
1 22 LYS QB 126 no 60.0 63.6 0.009 0.015 0.005 2 0 no 0.247 0 0
1 22 LYS QG 125 yes 85.0 29.4 0.115 0.392 0.277 2 0 no 0.983 0 7
1 23 GLN QB 106 no 95.0 85.7 0.025 0.029 0.004 3 2 no 0.289 0 0
1 23 GLN QE 66 no 75.0 64.8 0.515 0.795 0.280 6 2 no 0.842 0 9
1 23 GLN QG 103 no 95.0 90.1 0.035 0.039 0.004 3 0 no 0.886 0 1
1 24 TYR QB 124 yes 100.0 90.4 5.351 5.920 0.569 2 0 yes 0.925 0 17
1 25 TYR QB 50 no 45.0 66.4 0.583 0.878 0.295 7 0 yes 1.332 2 6
1 26 GLU QB 71 no 95.0 17.6 0.088 0.498 0.410 5 0 yes 1.687 1 9
1 26 GLU QG 102 no 75.0 24.7 0.265 1.073 0.808 3 0 yes 1.649 6 11
1 28 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 29 LYS QB 90 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 29 LYS QD 146 no 50.0 20.2 0.101 0.499 0.398 1 0 yes 1.362 2 11
1 29 LYS QG 70 no 100.0 66.2 0.002 0.002 0.001 5 0 no 0.208 0 0
1 30 GLY QA 54 no 100.0 10.4 0.033 0.314 0.281 7 4 no 0.950 0 9
1 31 LEU QB 45 no 80.0 28.5 0.115 0.403 0.288 8 4 no 0.251 0 0
1 31 LEU QD 18 no 75.0 77.7 0.148 0.191 0.043 14 4 no 0.551 0 2
1 32 SER QB 63 no 100.0 95.4 0.079 0.083 0.004 6 0 no 0.114 0 0
1 33 LEU QB 123 yes 100.0 99.9 1.113 1.114 0.002 2 0 no 0.175 0 0
1 33 LEU QD 12 no 45.0 23.9 0.923 3.868 2.946 17 4 yes 3.327 9 17
1 34 SER QB 89 yes 80.0 78.8 0.751 0.954 0.203 4 0 no 0.951 0 4
1 35 ASP QB 16 yes 100.0 31.1 0.131 0.423 0.292 16 8 yes 1.337 3 3
1 36 PHE QB 20 yes 100.0 100.0 0.292 0.292 0.000 12 8 no 0.000 0 0
1 37 GLU QB 41 no 90.0 59.5 3.392 5.705 2.313 8 0 yes 2.978 15 21
1 37 GLU QG 40 no 85.0 49.5 1.001 2.020 1.019 8 0 yes 2.002 7 14
1 38 VAL QG 28 no 75.0 17.4 0.053 0.305 0.252 10 0 no 0.560 0 3
1 39 LEU QB 49 yes 100.0 100.0 0.120 0.120 0.000 7 0 no 0.000 0 0
1 39 LEU QD 14 yes 90.0 89.6 1.420 1.585 0.165 16 6 yes 1.293 1 2
1 40 TYR QB 24 no 100.0 32.8 1.403 4.282 2.879 11 1 yes 0.827 0 16
1 41 GLY QA 88 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.130 0 0
1 42 ASN QB 62 no 90.0 80.4 0.933 1.160 0.227 6 0 yes 1.130 1 4
1 45 ASP QB 53 yes 80.0 22.0 0.106 0.481 0.375 7 4 yes 0.991 0 10
1 46 GLU QG 145 no 20.0 2.7 0.005 0.179 0.175 1 0 yes 1.120 2 4
1 48 ILE QG 98 no 100.0 0.0 0.000 0.093 0.093 4 2 no 0.818 0 3
1 49 LYS QB 144 no 95.0 88.6 0.006 0.007 0.001 1 0 no 0.214 0 0
1 49 LYS QD 143 yes 95.0 88.6 0.549 0.619 0.070 1 0 no 0.687 0 1
1 49 LYS QE 108 no 5.0 89.2 0.018 0.020 0.002 3 3 no 0.000 0 0
1 49 LYS QG 97 yes 80.0 66.3 0.767 1.157 0.390 4 2 no 0.044 0 0
1 50 LEU QB 122 no 30.0 0.2 0.001 0.434 0.433 2 0 yes 1.434 2 10
1 50 LEU QD 10 no 100.0 0.0 0.000 1.423 1.423 19 6 yes 1.726 11 19
1 51 ARG QB 61 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 51 ARG QD 87 no 65.0 20.4 0.744 3.645 2.901 4 0 yes 2.081 26 35
1 51 ARG QG 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0
1 52 LEU QB 60 yes 95.0 35.9 0.431 1.202 0.770 6 0 yes 1.260 4 19
1 52 LEU QD 2 yes 100.0 87.4 1.739 1.989 0.251 43 13 yes 1.021 1 3
1 53 ASP QB 142 no 35.0 43.8 0.009 0.021 0.012 1 0 no 0.484 0 0
1 54 LYS QB 85 no 70.0 76.9 0.023 0.030 0.007 4 0 no 0.158 0 0
1 54 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QE 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 VAL QG 22 no 60.0 96.9 0.690 0.712 0.022 11 0 no 0.415 0 0
1 56 LEU QD 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 2 VAL QG 119 no 30.0 99.6 0.127 0.128 0.001 2 0 no 0.089 0 0
2 3 GLN QB 118 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.130 0 0
2 3 GLN QG 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 ASN QB 117 no 75.0 48.3 0.008 0.017 0.009 2 0 no 0.496 0 0
2 5 ASP QB 84 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.126 0 0
2 6 PHE QB 83 no 90.0 76.4 0.057 0.075 0.018 4 0 no 0.635 0 3
2 7 VAL QG 69 no 75.0 57.4 0.018 0.032 0.014 5 0 no 0.554 0 1
2 8 ASP QB 82 no 45.0 55.7 0.033 0.059 0.026 4 0 no 0.397 0 0
2 9 SER QB 44 no 100.0 0.0 0.000 0.221 0.221 8 4 yes 1.304 1 8
2 10 TYR QB 29 no 100.0 99.9 0.289 0.289 0.000 10 4 no 0.000 0 0
2 11 ASP QB 59 no 80.0 29.6 0.216 0.732 0.516 6 0 yes 1.029 1 16
2 12 VAL QG 3 no 100.0 97.3 9.294 9.554 0.260 28 9 no 0.905 0 9
2 14 MET QB 101 no 100.0 95.2 0.350 0.368 0.018 3 0 no 0.551 0 1
2 14 MET QG 34 no 55.0 22.0 0.905 4.109 3.205 9 4 yes 1.978 23 42
2 15 LEU QD 5 no 55.0 2.7 0.049 1.814 1.765 25 8 yes 1.758 6 13
2 16 LEU QD 7 no 80.0 31.7 0.065 0.206 0.140 22 4 no 0.892 0 5
2 17 GLN QB 116 yes 100.0 94.5 0.339 0.358 0.020 2 0 no 0.422 0 0
2 17 GLN QE 73 no 5.0 1.2 0.002 0.139 0.137 5 4 no 0.848 0 4
2 17 GLN QG 31 no 100.0 100.0 0.005 0.005 0.000 9 3 no 0.322 0 0
2 18 ASP QB 39 yes 85.0 34.3 0.747 2.180 1.433 8 0 yes 1.411 13 32
2 19 ASP QB 138 no 85.0 42.5 0.000 0.001 0.001 1 0 no 0.120 0 0
2 20 ASP QB 81 no 30.0 73.1 0.014 0.018 0.005 4 0 no 0.207 0 0
2 21 GLY QA 25 no 95.0 63.3 0.375 0.592 0.217 11 7 no 0.848 0 4
2 22 LYS QB 115 no 60.0 7.3 0.001 0.016 0.015 2 0 no 0.286 0 0
2 22 LYS QG 114 no 85.0 37.6 0.055 0.146 0.091 2 0 yes 1.057 1 3
2 23 GLN QB 105 no 95.0 85.8 0.077 0.090 0.013 3 2 no 0.324 0 0
2 23 GLN QE 65 no 70.0 15.5 0.104 0.674 0.570 6 2 yes 1.612 4 14
2 23 GLN QG 100 no 100.0 98.3 0.004 0.005 0.000 3 0 no 0.301 0 0
2 24 TYR QB 113 yes 90.0 89.6 4.862 5.426 0.564 2 0 yes 1.159 2 15
2 25 TYR QB 48 no 40.0 75.6 0.532 0.703 0.171 7 0 yes 1.281 1 4
2 26 GLU QB 68 no 100.0 23.1 0.108 0.466 0.358 5 0 yes 1.219 2 7
2 26 GLU QG 99 no 85.0 26.2 0.168 0.641 0.473 3 0 yes 1.754 2 8
2 28 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
2 29 LYS QB 80 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
2 29 LYS QD 137 yes 90.0 52.0 0.478 0.919 0.442 1 0 yes 1.250 3 9
2 29 LYS QG 67 no 5.0 22.2 0.000 0.001 0.000 5 0 no 0.089 0 0
2 30 GLY QA 52 no 100.0 9.0 0.022 0.242 0.221 7 4 no 0.286 0 0
2 31 LEU QB 43 no 85.0 32.8 0.124 0.377 0.253 8 4 no 0.247 0 0
2 31 LEU QD 17 no 85.0 97.7 0.207 0.212 0.005 14 4 no 0.142 0 0
2 32 SER QB 58 no 100.0 95.4 0.075 0.078 0.004 6 0 no 0.099 0 0
2 33 LEU QB 112 yes 100.0 100.0 1.022 1.022 0.000 2 0 no 0.000 0 0
2 33 LEU QD 11 no 70.0 18.2 0.657 3.613 2.956 17 4 yes 3.076 9 19
2 34 SER QB 79 no 50.0 38.4 0.304 0.792 0.488 4 0 yes 0.964 0 23
2 35 ASP QB 15 yes 100.0 39.1 0.168 0.430 0.261 16 8 yes 1.300 3 3
2 36 PHE QB 19 yes 100.0 100.0 0.290 0.290 0.000 12 8 no 0.000 0 0
2 37 GLU QB 38 no 85.0 53.7 3.296 6.140 2.844 8 0 yes 2.870 15 20
2 37 GLU QG 37 no 85.0 48.2 1.054 2.185 1.131 8 0 yes 2.101 10 12
2 38 VAL QG 27 no 75.0 20.9 0.066 0.315 0.249 10 0 no 0.509 0 1
2 39 LEU QB 47 yes 100.0 100.0 0.128 0.128 0.000 7 0 no 0.000 0 0
2 39 LEU QD 13 yes 90.0 89.8 1.594 1.775 0.181 16 6 yes 1.131 1 2
2 40 TYR QB 23 no 95.0 27.8 1.569 5.635 4.065 11 1 yes 1.109 1 14
2 41 GLY QA 78 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.162 0 0
2 42 ASN QB 57 no 75.0 35.5 0.268 0.753 0.485 6 0 yes 1.407 4 8
2 45 ASP QB 51 yes 80.0 31.7 0.162 0.512 0.350 7 4 yes 1.007 2 10
2 46 GLU QG 136 no 5.0 71.4 0.013 0.018 0.005 1 0 no 0.312 0 0
2 48 ILE QG 96 no 100.0 0.0 0.000 0.279 0.279 4 2 no 0.774 0 1
2 49 LYS QB 135 no 90.0 82.7 0.008 0.010 0.002 1 0 no 0.269 0 0
2 49 LYS QD 134 no 70.0 24.0 0.140 0.583 0.443 1 0 yes 1.228 3 15
2 49 LYS QE 107 no 90.0 4.5 0.012 0.258 0.246 3 3 no 0.000 0 0
2 49 LYS QG 95 yes 75.0 60.9 0.693 1.138 0.445 4 2 no 0.032 0 0
2 50 LEU QB 111 no 80.0 31.4 0.141 0.447 0.307 2 0 yes 1.246 1 9
2 50 LEU QD 9 no 100.0 0.1 0.002 1.332 1.330 19 6 yes 1.719 10 17
2 51 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
2 51 ARG QD 77 no 50.0 10.4 0.396 3.814 3.418 4 0 yes 2.426 27 31
2 51 ARG QG 76 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
2 52 LEU QB 55 yes 95.0 37.6 0.438 1.165 0.727 6 0 yes 1.141 3 20
2 52 LEU QD 1 yes 100.0 84.6 2.112 2.495 0.383 43 13 yes 1.150 1 9
2 53 ASP QB 133 no 75.0 26.9 0.004 0.016 0.012 1 0 no 0.573 0 1
2 54 LYS QB 75 no 45.0 55.0 0.014 0.026 0.012 4 0 no 0.214 0 0
2 54 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 54 LYS QE 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 54 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 55 VAL QG 21 no 55.0 98.1 0.816 0.832 0.015 11 0 no 0.505 0 1
2 56 LEU QD 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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