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 |
|
|
386873 |
1ly7   |
4342 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ly7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 17.8
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 19.2
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 75.597
_Stereo_assign_list.Total_e_high_states 339.424
_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 1 MET QG 108 no 80.0 78.6 0.099 0.126 0.027 5 0 yes 1.052 1 2
1 2 ASP QB 99 no 93.3 76.6 0.075 0.098 0.023 6 1 no 0.536 0 1
1 3 GLU QB 125 no 100.0 91.8 0.007 0.008 0.001 3 2 no 0.225 0 0
1 3 GLU QG 131 yes 86.7 26.2 0.160 0.611 0.451 2 2 no 0.000 0 0
1 6 TYR QB 69 no 46.7 95.6 0.016 0.017 0.001 10 1 no 0.100 0 0
1 7 GLU QB 146 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 GLU QG 80 no 93.3 99.4 0.505 0.508 0.003 8 0 no 0.205 0 0
1 8 ARG QD 85 no 60.0 45.4 0.007 0.015 0.008 8 4 no 0.257 0 0
1 8 ARG QG 71 no 53.3 24.6 0.123 0.498 0.376 10 4 no 0.811 0 10
1 9 LEU QB 29 no 100.0 98.6 0.875 0.887 0.012 18 5 no 0.015 0 0
1 9 LEU QD 10 no 60.0 28.8 1.520 5.285 3.765 26 4 yes 1.959 24 31
1 11 GLU QB 90 no 73.3 90.1 0.160 0.178 0.018 7 0 no 0.651 0 3
1 12 GLU QB 42 no 100.0 100.0 1.267 1.267 0.000 14 0 no 0.021 0 0
1 14 LEU QB 30 no 86.7 95.2 0.756 0.794 0.038 18 6 no 0.745 0 1
1 14 LEU QD 3 no 93.3 90.2 15.298 16.952 1.654 40 15 yes 2.035 5 7
1 15 ASP QB 75 no 80.0 99.8 0.027 0.027 0.000 9 1 no 0.030 0 0
1 16 SER QB 89 no 66.7 1.5 0.002 0.106 0.104 7 0 no 0.530 0 5
1 17 LEU QB 26 no 60.0 2.9 0.066 2.250 2.184 19 8 yes 2.049 10 10
1 17 LEU QD 4 no 93.3 87.4 15.476 17.712 2.236 38 20 yes 2.306 7 8
1 19 GLU QG 98 no 93.3 89.7 1.491 1.661 0.171 6 1 yes 1.390 1 2
1 21 PHE QB 21 yes 100.0 100.0 1.154 1.154 0.000 20 9 no 0.060 0 0
1 22 GLU QG 72 yes 100.0 100.0 0.325 0.325 0.000 10 5 no 0.007 0 0
1 23 ASP QB 74 no 60.0 99.9 0.018 0.018 0.000 9 1 no 0.014 0 0
1 24 LEU QB 33 no 100.0 100.0 2.785 2.786 0.000 18 7 no 0.011 0 0
1 24 LEU QD 7 no 100.0 99.5 12.951 13.020 0.069 36 14 no 0.708 0 2
1 26 ASP QB 83 no 33.3 31.6 0.010 0.032 0.022 8 1 no 0.317 0 0
1 27 LYS QB 40 no 100.0 99.8 1.780 1.785 0.004 15 7 no 0.252 0 0
1 27 LYS QD 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 LYS QE 120 no 73.3 85.1 0.401 0.471 0.070 4 2 yes 1.247 3 8
1 28 PRO QB 66 yes 100.0 100.0 0.193 0.193 0.000 11 7 no 0.005 0 0
1 28 PRO QD 16 no 86.7 85.7 1.239 1.445 0.206 22 13 no 0.252 0 0
1 28 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 29 TYR QB 70 no 93.3 74.4 0.001 0.001 0.000 10 2 no 0.103 0 0
1 31 PHE QB 68 no 100.0 99.9 0.004 0.004 0.000 10 0 no 0.107 0 0
1 33 ASP QB 116 no 60.0 49.9 0.006 0.012 0.006 4 0 no 0.187 0 0
1 34 TYR QB 41 no 100.0 100.0 0.006 0.006 0.000 14 0 no 0.000 0 0
1 35 ASP QB 67 no 46.7 14.5 0.003 0.018 0.015 10 0 no 0.209 0 0
1 36 VAL QG 2 no 100.0 99.0 9.549 9.641 0.092 41 19 no 0.179 0 0
1 37 SER QB 127 no 60.0 40.8 0.437 1.071 0.634 2 0 yes 1.647 8 11
1 38 PHE QB 65 yes 100.0 100.0 2.169 2.170 0.000 11 0 no 0.021 0 0
1 39 GLY QA 123 no 100.0 30.6 0.001 0.002 0.002 3 1 no 0.174 0 0
1 41 GLY QA 84 yes 93.3 72.7 0.734 1.010 0.276 8 2 no 0.041 0 0
1 42 VAL QG 19 no 86.7 81.5 6.913 8.483 1.571 21 8 yes 2.181 9 10
1 43 LEU QB 24 yes 100.0 88.3 1.620 1.835 0.215 19 4 no 0.033 0 0
1 43 LEU QD 58 no 66.7 64.6 3.108 4.810 1.702 13 6 yes 1.706 20 33
1 45 VAL QG 8 no 100.0 94.3 24.766 26.272 1.506 36 15 yes 1.148 3 13
1 46 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 LYS QG 92 yes 100.0 100.0 0.417 0.417 0.000 7 1 no 0.000 0 0
1 47 LEU QB 57 no 100.0 98.3 1.776 1.807 0.031 13 6 no 0.503 0 1
1 47 LEU QD 20 yes 93.3 99.5 11.798 11.852 0.054 20 8 no 0.686 0 1
1 48 GLY QA 107 yes 100.0 100.0 1.599 1.599 0.000 5 0 no 0.000 0 0
1 49 GLY QA 96 no 100.0 99.8 0.001 0.001 0.000 6 0 no 0.106 0 0
1 51 LEU QB 47 no 66.7 38.6 0.077 0.199 0.122 14 7 no 0.503 0 1
1 51 LEU QD 15 no 66.7 63.4 3.885 6.131 2.246 22 11 yes 1.924 30 42
1 52 GLY QA 77 no 93.3 70.1 0.070 0.101 0.030 9 6 no 0.503 0 1
1 54 TYR QB 23 yes 86.7 36.2 0.885 2.449 1.563 19 4 yes 1.226 5 15
1 55 VAL QG 56 no 66.7 85.4 0.639 0.747 0.109 13 6 no 0.524 0 1
1 56 ILE QG 12 yes 100.0 74.0 1.777 2.400 0.623 25 10 no 0.280 0 0
1 57 ASN QB 49 no 26.7 2.9 0.017 0.589 0.572 14 8 no 0.408 0 0
1 57 ASN QD 94 no 53.3 52.3 0.399 0.762 0.364 7 5 no 0.834 0 11
1 58 LYS QG 145 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.049 0 0
1 59 GLN QB 48 yes 100.0 94.4 3.342 3.540 0.198 14 8 no 0.834 0 5
1 59 GLN QG 62 no 73.3 64.1 0.058 0.091 0.033 12 6 no 0.663 0 1
1 61 PRO QB 101 no 93.3 92.7 0.447 0.482 0.035 6 2 no 0.723 0 1
1 61 PRO QD 34 yes 100.0 96.2 4.819 5.010 0.191 18 11 no 0.736 0 3
1 61 PRO QG 102 yes 93.3 90.4 0.394 0.436 0.042 6 3 no 0.794 0 1
1 62 ASN QB 86 no 86.7 95.8 0.019 0.020 0.001 8 5 no 0.333 0 0
1 62 ASN QD 121 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 LYS QB 136 no 40.0 5.9 0.019 0.316 0.297 1 0 no 0.917 0 7
1 63 LYS QD 144 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 LYS QE 135 no 46.7 67.3 0.241 0.359 0.117 1 0 yes 1.268 1 1
1 64 GLN QB 43 yes 100.0 99.0 0.313 0.316 0.003 14 3 no 0.042 0 0
1 64 GLN QE 122 no 60.0 94.7 0.645 0.682 0.036 3 1 no 0.736 0 1
1 64 GLN QG 129 no 40.0 37.1 0.016 0.044 0.028 2 1 no 0.489 0 0
1 65 ILE QG 54 no 100.0 100.0 0.254 0.254 0.000 13 4 no 0.007 0 0
1 66 TRP QB 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 LEU QB 17 yes 100.0 76.3 1.847 2.420 0.573 21 7 no 0.018 0 0
1 67 LEU QD 22 yes 100.0 98.5 18.527 18.807 0.281 20 12 no 0.765 0 6
1 68 SER QB 28 no 93.3 60.0 1.265 2.109 0.844 18 3 no 0.612 0 2
1 69 SER QB 35 no 73.3 57.6 1.670 2.902 1.232 17 4 yes 1.660 18 37
1 70 PRO QB 78 no 100.0 100.0 0.781 0.781 0.000 9 7 no 0.000 0 0
1 70 PRO QD 45 yes 100.0 100.0 1.861 1.861 0.000 14 4 no 0.001 0 0
1 70 PRO QG 39 no 100.0 100.0 0.337 0.337 0.000 16 11 no 0.000 0 0
1 71 SER QB 91 no 46.7 10.2 0.143 1.401 1.258 7 1 yes 1.150 3 16
1 72 SER QB 111 no 100.0 0.0 0.000 0.006 0.006 5 1 no 0.128 0 0
1 73 GLY QA 119 yes 100.0 93.9 1.001 1.066 0.065 4 1 no 0.000 0 0
1 74 PRO QB 106 yes 100.0 100.0 0.720 0.721 0.000 5 0 no 0.031 0 0
1 74 PRO QD 128 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 75 LYS QB 32 no 86.7 77.9 0.928 1.191 0.263 18 7 yes 1.096 2 5
1 75 LYS QD 50 no 13.3 10.3 0.016 0.160 0.144 14 11 no 0.287 0 0
1 75 LYS QE 64 no 86.7 33.6 0.535 1.592 1.057 12 8 yes 1.054 3 16
1 76 ARG QB 63 no 66.7 58.9 0.213 0.362 0.149 12 7 no 0.932 0 4
1 76 ARG QD 87 no 73.3 45.9 0.028 0.062 0.033 8 8 no 0.555 0 2
1 76 ARG QG 76 no 93.3 99.4 0.021 0.021 0.000 9 6 no 0.412 0 0
1 77 TYR QB 51 no 100.0 100.0 1.759 1.759 0.000 13 1 no 0.021 0 0
1 78 ASP QB 105 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.035 0 0
1 79 TRP QB 97 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 81 GLY QA 115 no 100.0 100.0 1.173 1.173 0.000 4 0 no 0.017 0 0
1 82 LYS QD 143 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.059 0 0
1 82 LYS QG 118 no 100.0 26.9 0.000 0.000 0.000 4 1 no 0.059 0 0
1 83 ASN QB 93 no 73.3 24.6 0.010 0.039 0.030 7 3 no 0.291 0 0
1 83 ASN QD 124 no 100.0 85.4 0.149 0.175 0.025 3 2 no 0.291 0 0
1 84 TRP QB 52 no 100.0 85.3 4.329 5.072 0.743 13 2 no 0.020 0 0
1 85 VAL QG 11 yes 100.0 98.3 8.779 8.933 0.154 26 9 no 0.793 0 3
1 86 TYR QB 88 no 13.3 100.0 0.016 0.016 0.000 7 0 no 0.000 0 0
1 87 SER QB 142 no 93.3 85.1 0.000 0.000 0.000 1 1 no 0.011 0 0
1 88 HIS QB 61 no 73.3 89.6 0.070 0.078 0.008 12 2 no 0.302 0 0
1 89 ASP QB 95 no 46.7 19.8 0.029 0.146 0.117 6 0 no 0.528 0 5
1 90 GLY QA 100 no 40.0 40.6 0.020 0.050 0.029 6 2 no 0.793 0 1
1 91 VAL QG 53 no 66.7 64.6 3.117 4.822 1.705 13 3 yes 1.731 5 24
1 92 SER QB 55 no 60.0 27.5 0.183 0.664 0.481 13 5 yes 1.207 3 7
1 93 LEU QB 46 yes 100.0 97.3 0.279 0.287 0.008 14 7 no 0.130 0 0
1 93 LEU QD 5 no 60.0 51.1 11.855 23.203 11.348 37 13 yes 4.108 59 75
1 95 GLU QB 104 no 60.0 100.0 0.151 0.151 0.000 5 0 no 0.010 0 0
1 96 LEU QB 37 no 100.0 57.3 0.767 1.339 0.572 17 7 no 0.201 0 0
1 96 LEU QD 60 no 60.0 43.0 5.164 12.019 6.855 13 10 yes 2.010 18 36
1 97 LEU QB 31 no 100.0 96.5 1.293 1.340 0.047 18 7 no 0.133 0 0
1 97 LEU QD 9 no 93.3 67.7 7.316 10.807 3.491 30 18 yes 2.247 12 14
1 100 GLU QB 82 no 100.0 99.6 0.016 0.017 0.000 8 1 no 0.167 0 0
1 101 LEU QB 36 no 100.0 65.7 5.302 8.071 2.769 17 7 yes 1.999 6 7
1 101 LEU QD 14 no 60.0 56.0 2.659 4.745 2.087 22 11 yes 1.790 12 19
1 103 LYS QB 141 no 66.7 64.9 0.015 0.023 0.008 1 1 no 0.201 0 0
1 103 LYS QD 103 no 66.7 0.7 0.000 0.037 0.037 5 0 no 0.404 0 0
1 105 LEU QB 25 no 100.0 97.1 0.577 0.594 0.017 19 5 no 0.362 0 0
1 105 LEU QD 38 no 46.7 3.9 0.319 8.146 7.827 16 7 yes 2.327 43 69
1 106 LYS QB 79 no 93.3 100.0 0.070 0.070 0.000 8 0 no 0.000 0 0
1 106 LYS QD 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 LYS QG 117 no 46.7 18.4 0.160 0.869 0.709 4 1 yes 1.392 7 8
1 108 LYS QB 110 no 53.3 20.7 0.004 0.020 0.016 5 1 no 0.390 0 0
1 108 LYS QD 140 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 108 LYS QG 132 no 46.7 55.0 0.030 0.054 0.024 1 0 no 0.447 0 0
1 109 LEU QB 18 no 100.0 100.0 2.692 2.693 0.001 21 8 no 0.077 0 0
1 109 LEU QD 59 yes 100.0 100.0 4.354 4.355 0.001 13 8 no 0.085 0 0
1 110 ASP QB 81 yes 93.3 73.6 0.120 0.163 0.043 8 1 no 0.599 0 2
1 111 LEU QB 13 no 100.0 88.1 1.985 2.252 0.267 22 10 no 0.188 0 0
1 111 LEU QD 1 no 100.0 97.0 23.894 24.631 0.737 44 20 no 0.918 0 5
1 113 SER QB 109 no 60.0 73.9 0.022 0.030 0.008 5 1 no 0.063 0 0
1 114 LEU QB 27 yes 100.0 98.5 0.462 0.468 0.007 19 10 no 0.060 0 0
1 114 LEU QD 6 no 60.0 18.8 1.220 6.472 5.252 37 17 yes 1.901 28 41
1 116 TYR QB 126 no 93.3 100.0 0.556 0.556 0.000 2 0 no 0.000 0 0
1 117 SER QB 73 no 86.7 93.6 0.720 0.769 0.049 9 0 no 0.523 0 1
1 118 GLY QA 114 no 60.0 53.8 0.010 0.019 0.009 4 0 no 0.256 0 0
1 119 LYS QB 44 no 73.3 90.0 0.265 0.295 0.029 14 4 no 0.419 0 0
1 119 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 119 LYS QG 138 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 120 ASP QB 113 no 73.3 33.5 0.011 0.032 0.021 4 0 no 0.259 0 0
stop_
save_
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