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 |
|
|
541146 |
2lr4   |
18346 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lr4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 153
_Stereo_assign_list.Swap_count 52
_Stereo_assign_list.Swap_percentage 34.0
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 18.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 81.240
_Stereo_assign_list.Total_e_high_states 354.887
_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 GLU QB 100 no 70.0 13.4 0.118 0.882 0.765 8 3 no 0.781 0 8
1 3 GLU QG 123 no 55.0 5.7 0.005 0.091 0.086 6 2 no 0.616 0 3
1 5 LEU QB 66 yes 95.0 35.4 0.310 0.876 0.566 11 6 yes 1.159 1 25
1 5 LEU QD 37 no 65.0 44.5 1.921 4.319 2.398 14 6 yes 1.920 38 61
1 6 PRO QB 120 no 100.0 99.9 0.756 0.757 0.001 6 0 no 0.095 0 0
1 6 PRO QD 67 yes 100.0 8.4 0.156 1.861 1.705 11 7 no 0.081 0 0
1 6 PRO QG 145 no 90.0 35.0 0.002 0.007 0.005 3 0 no 0.102 0 0
1 7 LEU QB 97 no 90.0 99.1 1.955 1.973 0.018 8 2 no 0.326 0 0
1 8 TYR QB 153 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 TYR QB 61 yes 100.0 99.4 1.187 1.195 0.007 11 1 no 0.106 0 0
1 10 LEU QB 54 yes 95.0 66.7 0.282 0.422 0.140 12 3 no 0.111 0 0
1 10 LEU QD 2 no 45.0 53.8 1.773 3.299 1.526 31 7 yes 1.886 20 48
1 11 GLN QB 84 yes 85.0 79.0 0.329 0.416 0.087 9 1 no 0.964 0 2
1 11 GLN QE 79 no 85.0 96.5 0.804 0.834 0.030 10 3 no 0.080 0 0
1 11 GLN QG 99 no 95.0 99.4 0.831 0.836 0.005 8 3 no 0.101 0 0
1 14 GLY QA 17 yes 100.0 97.5 3.802 3.898 0.097 18 4 no 0.113 0 0
1 15 ILE QG 86 no 100.0 93.8 1.726 1.840 0.114 9 3 no 0.000 0 0
1 17 SER QB 14 no 60.0 22.7 0.670 2.955 2.285 21 9 yes 1.088 3 17
1 18 ASP QB 98 yes 95.0 98.6 0.746 0.757 0.011 8 3 no 0.404 0 0
1 19 GLY QA 137 yes 100.0 100.0 1.411 1.411 0.000 5 5 no 0.045 0 0
1 20 ASN QB 25 no 100.0 90.0 3.661 4.069 0.408 16 5 no 0.093 0 0
1 20 ASN QD 22 no 100.0 42.1 0.642 1.524 0.882 17 8 no 0.340 0 0
1 21 ASP QB 92 no 25.0 49.3 0.053 0.108 0.055 8 0 no 0.471 0 0
1 22 PHE QD 72 yes 100.0 100.0 16.943 16.945 0.001 10 0 no 0.070 0 0
1 24 TRP QB 91 yes 100.0 100.0 1.230 1.230 0.000 8 0 no 0.041 0 0
1 25 ASP QB 44 yes 95.0 99.5 3.636 3.655 0.019 13 4 no 0.505 0 1
1 26 ASN QD 133 no 70.0 93.4 0.423 0.453 0.030 5 0 no 0.315 0 0
1 27 LEU QB 65 no 100.0 99.9 1.758 1.759 0.001 11 5 no 0.075 0 0
1 27 LEU QD 29 yes 100.0 99.8 3.287 3.294 0.007 15 6 no 0.113 0 0
1 29 SER QB 152 no 90.0 95.6 0.005 0.005 0.000 1 0 no 0.055 0 0
1 30 SER QB 132 no 70.0 43.7 0.042 0.097 0.054 5 0 no 0.813 0 1
1 31 GLN QB 15 no 100.0 99.3 3.119 3.142 0.023 20 5 no 0.122 0 0
1 31 GLN QE 8 no 75.0 77.0 0.394 0.512 0.118 23 13 no 0.458 0 0
1 31 GLN QG 28 no 70.0 81.3 0.189 0.232 0.043 15 5 no 0.406 0 0
1 33 LYS QG 41 no 55.0 7.7 0.094 1.221 1.127 13 2 yes 1.789 11 11
1 35 PRO QB 147 no 100.0 99.9 3.151 3.154 0.003 3 3 no 0.088 0 0
1 35 PRO QD 18 no 90.0 82.3 0.141 0.171 0.030 18 6 no 0.160 0 0
1 35 PRO QG 125 no 100.0 99.2 1.544 1.558 0.013 6 3 no 0.338 0 0
1 36 ASN QB 113 yes 95.0 85.2 0.571 0.670 0.099 7 5 no 0.663 0 2
1 36 ASN QD 112 no 40.0 10.3 0.012 0.118 0.106 7 4 no 0.417 0 0
1 37 VAL QG 5 no 65.0 26.0 3.525 13.557 10.032 25 4 yes 2.424 54 83
1 38 LEU QB 59 no 100.0 95.3 2.426 2.546 0.120 12 7 no 0.095 0 0
1 38 LEU QD 1 no 80.0 64.7 8.302 12.826 4.524 33 14 yes 2.109 38 61
1 39 LYS QB 57 no 100.0 77.9 2.038 2.615 0.577 12 4 no 0.076 0 0
1 39 LYS QD 141 no 95.0 91.2 0.046 0.050 0.004 4 0 no 0.171 0 0
1 39 LYS QG 134 yes 90.0 57.3 1.438 2.508 1.070 5 1 no 0.080 0 0
1 40 GLY QA 78 yes 100.0 37.4 0.502 1.342 0.840 10 3 no 0.079 0 0
1 41 ASN QD 119 yes 100.0 99.5 0.613 0.616 0.003 6 0 no 0.079 0 0
1 42 LYS QB 53 no 100.0 98.3 1.202 1.223 0.021 12 3 no 0.086 0 0
1 42 LYS QD 144 no 10.0 23.1 0.001 0.002 0.002 3 0 no 0.136 0 0
1 42 LYS QG 106 yes 90.0 93.6 1.149 1.228 0.078 7 0 no 0.953 0 2
1 43 LEU QB 77 yes 100.0 98.5 3.760 3.818 0.058 10 2 no 0.072 0 0
1 43 LEU QD 43 yes 80.0 90.5 8.040 8.882 0.842 13 4 yes 1.566 5 11
1 44 TYR QB 26 no 100.0 99.7 1.048 1.051 0.003 15 0 no 0.077 0 0
1 45 VAL QG 12 yes 85.0 91.2 14.593 16.001 1.409 21 3 yes 1.486 5 17
1 46 LYS QB 24 yes 100.0 96.7 2.588 2.677 0.089 16 4 no 0.897 0 3
1 46 LYS QD 151 yes 95.0 97.4 0.180 0.185 0.005 1 0 no 0.269 0 0
1 46 LYS QE 126 no 60.0 38.4 0.055 0.142 0.088 6 5 no 0.897 0 4
1 46 LYS QG 42 yes 80.0 41.3 0.434 1.050 0.616 13 3 yes 1.568 4 13
1 48 ARG QB 71 no 100.0 99.6 1.074 1.078 0.004 10 0 no 0.085 0 0
1 48 ARG QD 94 no 65.0 97.7 0.249 0.255 0.006 8 1 no 0.203 0 0
1 48 ARG QG 75 yes 85.0 85.0 1.186 1.395 0.209 10 1 yes 1.006 1 5
1 49 PHE QB 49 no 100.0 99.7 3.682 3.691 0.010 12 1 no 0.130 0 0
1 50 MET QG 23 no 100.0 99.5 3.607 3.624 0.018 16 3 no 0.264 0 0
1 51 GLY QA 48 no 85.0 93.5 0.138 0.147 0.009 12 0 no 0.131 0 0
1 52 TYR QB 38 no 70.0 93.9 1.092 1.163 0.071 13 0 yes 1.576 13 14
1 54 LYS QB 90 no 80.0 74.1 1.981 2.675 0.694 8 0 yes 1.379 8 11
1 54 LYS QG 118 no 70.0 85.2 0.053 0.062 0.009 6 0 no 0.346 0 0
1 55 LEU QB 140 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 57 VAL QG 19 yes 95.0 95.2 13.706 14.396 0.689 18 8 yes 1.204 2 4
1 60 GLY QA 21 yes 85.0 17.1 0.208 1.213 1.005 17 6 no 0.769 0 5
1 61 LYS QG 131 no 30.0 53.0 0.059 0.112 0.053 5 0 no 0.656 0 2
1 63 GLY QA 149 no 85.0 99.9 0.091 0.092 0.000 2 0 no 0.044 0 0
1 64 LYS QB 139 no 75.0 60.5 0.277 0.457 0.181 4 0 no 0.977 0 5
1 64 LYS QG 105 yes 80.0 88.9 0.339 0.381 0.042 7 0 no 0.596 0 2
1 65 ASN QB 58 yes 100.0 92.4 7.842 8.482 0.641 12 6 no 0.250 0 0
1 65 ASN QD 20 no 75.0 80.9 1.620 2.001 0.382 18 10 no 0.663 0 3
1 66 LEU QB 76 no 100.0 100.0 2.473 2.473 0.000 10 2 no 0.058 0 0
1 66 LEU QD 3 no 100.0 99.5 8.438 8.484 0.045 28 9 no 0.105 0 0
1 67 LEU QB 45 no 70.0 64.4 0.120 0.187 0.066 13 6 no 0.582 0 2
1 67 LEU QD 11 no 60.0 43.6 3.682 8.439 4.757 21 3 yes 2.235 34 60
1 68 TYR QB 135 yes 100.0 99.6 0.788 0.791 0.003 5 2 no 0.091 0 0
1 69 ASN QB 104 no 100.0 95.9 0.002 0.002 0.000 7 0 no 0.153 0 0
1 69 ASN QD 122 no 80.0 90.7 0.060 0.066 0.006 6 2 no 0.426 0 0
1 70 GLY QA 150 no 85.0 4.1 0.000 0.007 0.007 1 0 no 0.198 0 0
1 73 LYS QB 83 no 80.0 81.4 1.793 2.202 0.409 9 1 yes 1.468 2 12
1 74 MET QB 82 no 60.0 74.3 0.575 0.774 0.199 9 1 no 0.900 0 6
1 74 MET QG 130 no 60.0 92.3 1.168 1.265 0.097 5 0 no 0.862 0 2
1 75 PHE QB 146 no 95.0 95.4 2.456 2.574 0.118 3 1 no 0.000 0 0
1 76 LYS QB 56 no 100.0 99.9 1.643 1.644 0.001 12 4 no 0.072 0 0
1 76 LYS QD 121 no 45.0 14.1 0.015 0.104 0.089 6 2 no 0.839 0 1
1 76 LYS QE 124 no 100.0 98.7 0.003 0.003 0.000 6 3 no 0.226 0 0
1 76 LYS QG 64 no 100.0 100.0 1.115 1.115 0.000 11 3 no 0.053 0 0
1 77 SER QB 39 yes 95.0 94.4 0.875 0.927 0.052 13 1 no 0.569 0 3
1 78 ASP QB 51 yes 100.0 96.3 1.176 1.221 0.045 12 2 no 0.821 0 1
1 80 ILE QG 60 no 45.0 6.1 0.008 0.137 0.129 11 1 no 0.668 0 3
1 81 LEU QB 52 no 100.0 99.8 1.627 1.631 0.004 12 3 no 0.078 0 0
1 81 LEU QD 7 no 90.0 93.4 13.935 14.927 0.992 23 8 yes 2.259 6 14
1 82 GLY QA 117 no 30.0 93.2 0.011 0.012 0.001 6 0 no 0.127 0 0
1 84 ASN QD 70 no 75.0 99.7 1.558 1.562 0.004 10 0 no 0.098 0 0
1 85 LYS QB 136 yes 95.0 94.6 1.402 1.482 0.080 5 3 yes 1.157 1 1
1 85 LYS QG 103 yes 95.0 95.5 1.413 1.480 0.066 7 0 yes 1.120 1 1
1 86 VAL QG 69 no 70.0 61.8 6.773 10.955 4.181 10 0 yes 2.440 64 95
1 87 VAL QG 10 no 70.0 39.1 6.321 16.181 9.860 22 4 yes 2.701 43 59
1 88 ILE QG 129 yes 100.0 100.0 0.333 0.333 0.000 5 0 no 0.000 0 0
1 89 GLY QA 6 no 100.0 98.4 2.545 2.587 0.042 23 2 no 0.633 0 2
1 90 TRP QB 33 yes 100.0 68.4 4.173 6.099 1.926 14 3 no 0.186 0 0
1 91 ASP QB 50 no 95.0 85.3 0.714 0.838 0.123 12 2 no 0.827 0 2
1 92 LYS QB 116 no 100.0 99.5 0.057 0.057 0.000 6 0 no 0.060 0 0
1 93 TYR QB 62 yes 100.0 100.0 1.932 1.932 0.000 11 2 no 0.058 0 0
1 94 PHE QB 138 yes 100.0 100.0 0.748 0.748 0.000 4 0 no 0.000 0 0
1 95 GLU QB 47 yes 100.0 99.3 1.930 1.943 0.013 12 0 no 0.112 0 0
1 95 GLU QG 89 no 50.0 35.1 0.045 0.129 0.084 8 0 no 0.707 0 5
1 96 ILE QG 81 no 50.0 58.8 0.073 0.124 0.051 9 0 no 0.861 0 4
1 97 PRO QB 74 yes 100.0 99.6 0.743 0.746 0.003 10 1 no 0.089 0 0
1 97 PRO QD 31 yes 100.0 97.3 0.565 0.581 0.016 14 1 no 0.104 0 0
1 97 PRO QG 68 no 100.0 100.0 1.315 1.315 0.000 10 0 no 0.036 0 0
1 98 MET QB 111 yes 100.0 98.5 1.105 1.122 0.017 7 2 no 0.072 0 0
1 99 ASP QB 109 no 45.0 79.3 0.018 0.023 0.005 7 1 no 0.172 0 0
1 101 LEU QB 55 yes 100.0 99.8 0.762 0.763 0.002 12 4 no 0.089 0 0
1 101 LEU QD 4 no 75.0 79.6 11.248 14.130 2.882 26 6 yes 2.067 21 38
1 102 GLN QB 108 no 100.0 99.9 1.267 1.268 0.001 7 1 no 0.074 0 0
1 102 GLN QE 148 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.088 0 0
1 102 GLN QG 107 yes 100.0 99.0 0.969 0.979 0.010 7 1 no 0.101 0 0
1 104 ASN QB 85 no 100.0 98.5 1.211 1.229 0.018 9 3 no 0.092 0 0
1 104 ASN QD 36 yes 95.0 94.8 0.240 0.253 0.013 14 5 no 0.319 0 0
1 105 SER QB 27 no 85.0 73.5 1.486 2.020 0.535 15 2 yes 1.592 5 7
1 107 GLN QE 30 yes 100.0 84.2 1.042 1.237 0.195 15 8 no 0.869 0 5
1 108 ILE QG 128 yes 95.0 97.3 0.137 0.140 0.004 5 0 no 0.277 0 0
1 109 LYS QB 34 no 65.0 16.3 0.041 0.254 0.213 14 4 no 0.610 0 2
1 109 LYS QD 143 yes 100.0 99.8 0.251 0.252 0.001 3 0 no 0.082 0 0
1 109 LYS QE 101 no 55.0 67.7 2.191 3.236 1.045 8 5 yes 1.618 9 16
1 109 LYS QG 88 yes 100.0 99.7 0.521 0.523 0.002 8 0 no 0.085 0 0
1 111 LEU QB 63 no 100.0 99.6 1.269 1.273 0.005 11 3 no 0.071 0 0
1 111 LEU QD 9 no 80.0 94.9 7.751 8.167 0.416 22 3 yes 1.189 3 10
1 112 SER QB 87 no 45.0 0.7 0.014 1.849 1.835 9 4 no 0.326 0 0
1 114 GLY QA 127 no 65.0 81.2 0.244 0.301 0.056 5 0 no 0.704 0 2
1 117 PHE QB 102 no 100.0 99.7 3.061 3.070 0.009 7 0 no 0.094 0 0
1 118 VAL QG 16 no 50.0 39.1 5.198 13.286 8.088 18 4 yes 2.530 52 87
1 119 TYR QB 80 yes 100.0 99.8 1.141 1.143 0.002 10 5 no 0.079 0 0
1 120 SER QB 13 yes 95.0 97.3 1.649 1.694 0.045 21 4 no 0.423 0 0
1 121 GLN QB 115 no 95.0 99.8 0.344 0.345 0.001 6 0 no 0.087 0 0
1 121 GLN QE 35 no 40.0 12.9 0.241 1.865 1.624 14 5 yes 1.745 14 20
1 121 GLN QG 96 no 85.0 100.0 0.342 0.342 0.000 8 2 no 0.022 0 0
1 122 LYS QB 110 no 100.0 100.0 2.359 2.360 0.001 7 2 no 0.072 0 0
1 122 LYS QD 142 no 40.0 45.8 0.244 0.532 0.288 4 2 no 0.947 0 3
1 123 ILE QG 114 yes 100.0 99.9 0.584 0.585 0.001 6 0 no 0.062 0 0
1 124 ASP QB 32 no 80.0 79.4 0.453 0.571 0.118 14 2 no 0.905 0 3
1 125 PHE QB 40 no 100.0 67.8 0.683 1.008 0.325 13 2 no 0.110 0 0
1 126 GLU QB 95 no 100.0 99.8 1.499 1.503 0.003 8 2 no 0.079 0 0
1 127 ARG QB 93 yes 85.0 91.3 0.207 0.226 0.020 8 1 no 0.289 0 0
1 127 ARG QD 46 no 50.0 14.0 0.236 1.682 1.446 13 7 yes 1.267 4 10
1 128 GLU QG 73 no 45.0 14.6 0.216 1.486 1.270 10 1 no 0.536 0 1
stop_
save_
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