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 |
|
|
587408 |
2msw   |
25137 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2msw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 168
_Stereo_assign_list.Swap_count 54
_Stereo_assign_list.Swap_percentage 32.1
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 15.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.631
_Stereo_assign_list.Total_e_high_states 569.324
_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 MET QB 145 no 60.0 37.4 0.026 0.070 0.044 6 6 no 0.362 0 0
1 3 MET QG 157 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 4 GLY QA 153 no 55.0 19.8 0.048 0.241 0.193 4 1 no 0.715 0 7
1 5 MET QB 78 yes 85.0 68.5 0.956 1.396 0.440 14 7 yes 1.349 3 7
1 5 MET QG 107 no 60.0 45.5 0.236 0.519 0.283 10 5 yes 0.967 0 13
1 6 PRO QB 38 yes 100.0 97.6 1.110 1.138 0.027 20 14 no 0.214 0 0
1 6 PRO QD 26 no 45.0 5.5 0.058 1.040 0.982 22 15 no 0.727 0 1
1 6 PRO QG 122 no 65.0 93.6 0.914 0.977 0.063 9 7 no 0.353 0 0
1 7 LYS QB 137 no 95.0 99.9 0.589 0.590 0.000 6 0 no 0.073 0 0
1 7 LYS QD 150 no 30.0 45.7 0.038 0.082 0.045 5 4 no 0.871 0 1
1 7 LYS QE 168 no 5.0 92.1 0.005 0.005 0.000 1 1 no 0.088 0 0
1 7 LYS QG 167 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 VAL QG 10 no 100.0 98.8 35.136 35.556 0.420 40 18 no 0.718 0 3
1 9 LEU QB 28 no 100.0 95.8 1.042 1.089 0.046 21 5 no 0.125 0 0
1 9 LEU QD 9 no 90.0 93.4 18.495 19.799 1.304 41 26 yes 2.172 6 12
1 10 VAL QG 7 no 100.0 99.5 33.737 33.892 0.154 45 21 no 0.690 0 3
1 11 LEU QB 32 yes 100.0 91.8 0.707 0.770 0.063 21 10 no 0.402 0 0
1 11 LEU QD 29 no 100.0 99.7 8.659 8.683 0.024 21 6 no 0.175 0 0
1 12 GLU QB 45 no 100.0 98.8 0.509 0.516 0.006 18 9 no 0.159 0 0
1 12 GLU QG 33 yes 95.0 82.5 1.537 1.862 0.326 21 12 yes 1.089 1 10
1 13 ASP QB 105 no 95.0 30.4 0.098 0.323 0.225 10 4 no 0.364 0 0
1 14 GLU QG 147 no 75.0 69.9 0.143 0.205 0.062 5 2 no 0.553 0 2
1 15 PRO QB 119 yes 100.0 96.0 0.700 0.729 0.029 9 5 no 0.169 0 0
1 15 PRO QD 102 no 100.0 96.4 0.028 0.029 0.001 10 2 no 0.083 0 0
1 15 PRO QG 158 no 100.0 79.2 0.005 0.006 0.001 2 0 no 0.354 0 0
1 16 LEU QB 91 yes 100.0 94.9 0.240 0.253 0.013 12 6 no 0.172 0 0
1 16 LEU QD 101 no 85.0 61.1 1.501 2.455 0.954 11 7 yes 1.856 9 11
1 17 ILE QG 67 no 65.0 3.7 0.030 0.800 0.770 15 6 no 0.908 0 27
1 19 MET QB 63 no 100.0 77.2 1.189 1.540 0.351 16 9 yes 1.494 3 3
1 19 MET QG 129 no 85.0 70.0 0.065 0.092 0.028 7 1 no 0.549 0 1
1 20 ASN QB 75 yes 100.0 70.1 0.139 0.198 0.059 14 4 no 0.245 0 0
1 20 ASN QD 109 no 85.0 7.1 0.022 0.310 0.288 10 6 yes 1.403 2 3
1 21 LEU QB 19 no 100.0 94.1 1.548 1.646 0.098 25 17 no 0.103 0 0
1 21 LEU QD 5 no 100.0 97.6 35.974 36.850 0.876 46 24 yes 1.144 1 1
1 22 GLN QB 47 yes 100.0 74.5 0.294 0.395 0.101 18 12 no 0.159 0 0
1 22 GLN QE 136 yes 100.0 89.6 0.135 0.151 0.016 7 6 no 0.118 0 0
1 22 GLN QG 65 no 80.0 40.6 0.054 0.133 0.079 16 13 no 0.000 0 0
1 23 TYR QB 115 no 100.0 98.0 0.157 0.160 0.003 9 0 no 0.119 0 0
1 25 PHE QB 50 no 100.0 89.9 0.738 0.821 0.083 17 7 no 0.049 0 0
1 26 GLU QB 52 yes 100.0 88.5 0.111 0.126 0.014 17 9 no 0.000 0 0
1 26 GLU QG 73 yes 100.0 98.8 0.107 0.108 0.001 15 11 no 0.004 0 0
1 27 ASP QB 94 yes 100.0 92.2 0.154 0.167 0.013 11 3 no 0.118 0 0
1 28 GLU QB 69 yes 100.0 99.9 1.049 1.050 0.001 15 7 no 0.076 0 0
1 28 GLU QG 25 yes 100.0 93.1 0.645 0.693 0.047 22 13 no 0.126 0 0
1 29 GLY QA 128 no 25.0 65.6 0.007 0.010 0.003 7 0 no 0.231 0 0
1 31 GLU QG 97 no 100.0 84.3 0.394 0.468 0.074 11 5 yes 1.068 1 1
1 32 VAL QG 1 no 100.0 98.7 33.702 34.145 0.443 57 38 yes 1.226 2 4
1 33 VAL QG 37 no 100.0 99.8 11.266 11.287 0.021 20 11 no 0.333 0 0
1 34 VAL QG 43 no 85.0 68.1 1.982 2.909 0.927 19 16 yes 1.855 6 9
1 38 CYS QB 88 no 75.0 75.9 0.474 0.624 0.151 12 4 no 0.469 0 0
1 39 GLU QB 108 yes 100.0 97.2 0.456 0.470 0.013 10 6 no 0.106 0 0
1 39 GLU QG 118 no 100.0 96.9 0.105 0.109 0.003 9 5 no 0.067 0 0
1 40 GLN QB 30 yes 100.0 88.4 0.539 0.610 0.071 21 7 no 0.303 0 0
1 40 GLN QE 116 no 100.0 85.1 0.026 0.030 0.004 9 2 no 0.303 0 0
1 42 LEU QB 57 yes 100.0 99.0 2.141 2.163 0.022 16 7 no 0.112 0 0
1 42 LEU QD 16 no 90.0 90.3 12.191 13.494 1.303 33 22 yes 1.947 8 19
1 43 LYS QB 76 yes 100.0 96.1 0.447 0.466 0.018 14 5 no 0.196 0 0
1 43 LYS QD 143 no 60.0 67.1 0.040 0.060 0.020 6 5 no 0.379 0 0
1 43 LYS QE 163 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 LYS QG 121 no 50.0 69.8 0.389 0.557 0.169 9 6 yes 1.094 9 10
1 44 SER QB 64 yes 80.0 25.8 0.275 1.065 0.790 16 10 yes 1.606 4 4
1 45 LEU QB 40 no 100.0 87.5 0.077 0.088 0.011 19 10 no 0.475 0 0
1 47 ASP QB 104 no 15.0 79.3 0.080 0.101 0.021 10 4 no 0.789 0 1
1 48 ASN QB 42 no 100.0 58.7 1.148 1.956 0.808 19 13 no 0.606 0 2
1 48 ASN QD 99 yes 100.0 89.4 0.838 0.938 0.100 11 6 yes 1.355 1 1
1 49 PRO QD 113 no 95.0 90.7 0.531 0.585 0.054 10 9 no 0.606 0 2
1 50 ILE QG 23 yes 100.0 90.3 0.607 0.673 0.066 22 5 no 0.140 0 0
1 51 ASP QB 66 no 100.0 97.1 0.040 0.041 0.001 15 5 no 0.247 0 0
1 52 VAL QG 4 no 100.0 97.3 45.632 46.918 1.286 46 22 no 0.269 0 0
1 54 VAL QG 11 no 85.0 87.2 14.038 16.095 2.057 39 19 yes 2.012 9 32
1 55 LEU QB 54 no 75.0 79.7 0.045 0.057 0.011 17 12 no 0.470 0 0
1 55 LEU QD 6 no 100.0 93.2 16.069 17.236 1.167 46 28 no 0.210 0 0
1 56 ASP QB 123 yes 95.0 89.1 0.150 0.168 0.018 8 2 no 0.239 0 0
1 57 VAL QG 12 no 100.0 97.3 19.269 19.794 0.525 39 22 no 0.931 0 3
1 58 ASN QB 124 no 45.0 3.3 0.001 0.018 0.017 8 4 no 0.259 0 0
1 58 ASN QD 155 no 75.0 41.5 0.007 0.018 0.010 4 4 no 0.195 0 0
1 59 LEU QB 58 yes 90.0 69.4 0.162 0.233 0.071 16 8 no 0.543 0 1
1 59 LEU QD 13 no 95.0 95.4 20.036 21.005 0.969 36 25 yes 2.023 6 10
1 60 GLY QA 141 no 100.0 81.8 0.116 0.142 0.026 6 4 no 0.372 0 0
1 61 PRO QB 140 no 90.0 87.4 0.534 0.611 0.077 6 3 no 0.736 0 2
1 61 PRO QD 112 yes 90.0 85.6 0.509 0.594 0.085 10 9 no 0.736 0 2
1 61 PRO QG 127 yes 100.0 83.3 0.118 0.142 0.024 8 8 no 0.356 0 0
1 62 LYS QB 132 no 85.0 69.3 0.074 0.107 0.033 7 4 no 0.342 0 0
1 62 LYS QD 162 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 LYS QE 149 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 62 LYS QG 117 yes 75.0 44.7 0.115 0.258 0.143 9 5 no 0.859 0 2
1 63 SER QB 98 no 25.0 14.2 0.167 1.176 1.009 11 6 yes 1.007 1 16
1 64 HIS QB 95 yes 100.0 99.9 0.997 0.998 0.001 11 4 no 0.067 0 0
1 65 CYS QB 39 yes 75.0 64.8 1.049 1.618 0.569 19 8 yes 1.742 5 5
1 66 GLY QA 68 yes 100.0 99.1 2.613 2.638 0.025 15 7 no 0.205 0 0
1 67 PRO QB 35 yes 100.0 96.1 2.660 2.766 0.107 21 15 no 0.461 0 0
1 67 PRO QD 41 yes 100.0 60.1 0.916 1.524 0.608 19 13 no 0.143 0 0
1 67 PRO QG 83 no 100.0 98.2 0.357 0.364 0.006 14 14 no 0.058 0 0
1 68 VAL QG 2 no 100.0 93.2 29.924 32.109 2.184 56 37 no 0.203 0 0
1 70 ASP QB 161 no 90.0 75.9 0.051 0.067 0.016 2 2 no 0.955 0 2
1 72 LEU QB 20 no 100.0 93.3 0.438 0.469 0.031 24 12 no 0.204 0 0
1 72 LEU QD 8 no 100.0 96.5 19.105 19.793 0.688 41 20 yes 2.198 2 2
1 73 LYS QB 53 yes 100.0 88.3 0.663 0.751 0.088 17 12 no 0.362 0 0
1 73 LYS QD 142 no 55.0 13.9 0.010 0.075 0.064 6 5 no 0.889 0 1
1 73 LYS QG 34 yes 85.0 47.7 0.160 0.335 0.175 21 14 yes 1.104 2 3
1 74 GLN QB 159 yes 90.0 91.9 0.701 0.764 0.062 2 1 no 0.809 0 2
1 74 GLN QE 166 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 GLN QG 106 no 55.0 33.7 0.113 0.336 0.223 10 5 no 0.955 0 5
1 75 ARG QB 85 no 100.0 96.2 0.163 0.169 0.006 13 7 no 0.292 0 0
1 75 ARG QD 82 no 100.0 32.5 0.003 0.008 0.005 14 10 no 0.292 0 0
1 75 ARG QG 86 yes 100.0 95.6 0.310 0.324 0.014 13 8 no 0.241 0 0
1 77 ILE QG 74 yes 100.0 100.0 0.320 0.320 0.000 14 3 no 0.014 0 0
1 78 PRO QB 48 yes 100.0 71.6 1.217 1.700 0.483 18 13 no 0.369 0 0
1 78 PRO QD 81 yes 100.0 89.4 0.149 0.166 0.018 14 10 no 0.118 0 0
1 78 PRO QG 27 no 100.0 70.7 1.264 1.788 0.523 22 17 no 0.153 0 0
1 79 PHE QB 31 yes 100.0 95.5 0.518 0.542 0.024 21 8 no 0.176 0 0
1 80 ILE QG 36 yes 100.0 93.5 0.125 0.134 0.009 20 10 no 0.151 0 0
1 81 LEU QB 51 yes 100.0 97.4 0.462 0.474 0.012 17 9 no 0.470 0 0
1 81 LEU QD 15 no 100.0 99.8 18.875 18.911 0.036 33 19 no 0.190 0 0
1 82 HIS QB 96 no 85.0 58.3 0.196 0.336 0.140 11 5 no 0.212 0 0
1 84 GLY QA 152 no 5.0 23.4 0.031 0.133 0.102 4 1 no 0.071 0 0
1 85 ASP QB 131 no 90.0 49.5 0.369 0.745 0.376 7 3 no 0.622 0 1
1 86 LEU QD 120 no 45.0 24.4 0.075 0.305 0.230 9 6 no 0.749 0 9
1 88 ARG QB 62 yes 75.0 55.2 0.491 0.890 0.399 16 9 yes 1.712 3 4
1 88 ARG QG 130 no 50.0 29.7 0.024 0.081 0.057 7 3 no 0.475 0 0
1 89 HIS QB 79 yes 100.0 25.9 0.270 1.042 0.772 14 8 no 0.000 0 0
1 90 GLY QA 125 yes 100.0 40.2 0.596 1.483 0.887 8 5 no 0.282 0 0
1 91 GLU QG 134 no 90.0 34.5 0.007 0.019 0.012 7 5 no 0.326 0 0
1 92 LEU QB 61 no 100.0 92.1 2.347 2.548 0.201 16 9 no 0.107 0 0
1 92 LEU QD 17 no 100.0 99.8 21.750 21.802 0.052 31 19 no 0.155 0 0
1 93 LEU QB 46 no 90.0 68.3 1.763 2.582 0.819 18 11 no 0.457 0 0
1 93 LEU QD 22 no 85.0 74.3 5.889 7.923 2.034 23 18 yes 2.721 9 19
1 94 ARG QD 165 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 94 ARG QG 89 yes 75.0 66.6 0.166 0.249 0.083 12 5 no 0.484 0 0
1 95 LYS QG 60 no 20.0 74.7 0.018 0.024 0.006 16 9 no 0.278 0 0
1 96 ILE QG 44 no 100.0 95.9 0.012 0.013 0.001 18 6 no 0.073 0 0
1 97 ASP QB 146 no 95.0 70.6 0.015 0.021 0.006 5 1 no 0.274 0 0
1 99 PRO QB 71 no 100.0 99.3 3.268 3.290 0.022 15 9 no 0.150 0 0
1 99 PRO QD 126 no 5.0 99.6 0.000 0.000 0.000 8 6 no 0.002 0 0
1 99 PRO QG 49 yes 100.0 73.1 0.559 0.765 0.206 18 18 no 0.356 0 0
1 100 VAL QG 18 no 95.0 94.0 10.239 10.893 0.655 28 11 yes 1.816 6 6
1 101 MET QB 56 no 100.0 99.0 0.034 0.034 0.000 16 6 no 0.065 0 0
1 101 MET QG 84 no 75.0 58.0 0.636 1.098 0.462 13 7 no 0.829 0 10
1 103 LYS QB 59 yes 90.0 77.6 0.365 0.471 0.105 16 9 yes 1.045 1 2
1 103 LYS QD 87 no 60.0 99.9 0.174 0.174 0.000 13 10 no 0.048 0 0
1 103 LYS QE 154 yes 95.0 94.2 0.557 0.591 0.034 4 3 no 0.510 0 1
1 103 LYS QG 21 no 10.0 97.0 0.114 0.118 0.004 23 16 no 0.052 0 0
1 104 PRO QB 110 no 100.0 54.8 0.157 0.286 0.129 10 7 no 0.510 0 1
1 104 PRO QD 114 no 95.0 93.0 0.055 0.059 0.004 10 10 no 0.219 0 0
1 104 PRO QG 144 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 106 ASP QB 133 no 40.0 100.0 0.010 0.010 0.000 7 5 no 0.007 0 0
1 109 ASP QB 77 yes 100.0 96.0 0.223 0.232 0.009 14 6 no 0.151 0 0
1 110 VAL QG 14 no 100.0 99.7 33.551 33.642 0.091 35 15 no 0.135 0 0
1 112 LYS QG 55 yes 100.0 99.9 0.190 0.190 0.000 16 3 no 0.032 0 0
1 113 ARG QB 139 no 70.0 63.2 0.018 0.029 0.011 6 3 no 0.248 0 0
1 113 ARG QD 93 no 90.0 65.7 0.009 0.013 0.004 12 8 no 0.339 0 0
1 113 ARG QG 80 no 90.0 82.1 0.262 0.319 0.057 14 9 no 0.532 0 2
1 115 LEU QB 24 yes 100.0 96.8 1.237 1.279 0.041 22 12 no 0.058 0 0
1 115 LEU QD 3 no 100.0 99.6 28.103 28.203 0.100 52 34 no 0.180 0 0
1 116 GLU QB 72 no 55.0 0.8 0.002 0.291 0.288 15 10 yes 0.605 0 11
1 116 GLU QG 100 no 90.0 73.4 0.130 0.177 0.047 11 7 no 0.308 0 0
1 117 MET QB 70 no 100.0 97.0 0.366 0.377 0.011 15 8 no 0.144 0 0
1 117 MET QG 90 yes 100.0 99.9 2.246 2.248 0.003 12 6 no 0.088 0 0
1 118 CYS QB 103 yes 100.0 96.6 0.115 0.119 0.004 10 3 no 0.154 0 0
1 120 GLY QA 151 no 30.0 40.3 0.001 0.001 0.001 4 0 no 0.074 0 0
1 121 ASP QB 156 no 55.0 54.8 0.019 0.035 0.016 3 2 no 0.449 0 0
1 122 LYS QB 138 no 15.0 34.5 0.003 0.008 0.005 6 2 no 0.196 0 0
1 122 LYS QE 164 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 123 GLU QB 148 no 65.0 86.6 0.007 0.008 0.001 5 3 no 0.075 0 0
1 123 GLU QG 160 no 5.0 52.1 0.000 0.000 0.000 2 2 no 0.017 0 0
1 124 PRO QB 135 no 100.0 91.1 0.018 0.020 0.002 7 6 no 0.090 0 0
1 124 PRO QD 92 yes 100.0 97.7 0.119 0.121 0.003 12 7 no 0.125 0 0
1 124 PRO QG 111 no 85.0 41.2 0.000 0.000 0.000 10 9 no 0.041 0 0
stop_
save_
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