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 |
|
|
589620 |
2mo5   |
19921 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mo5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 151
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 17.9
_Stereo_assign_list.Deassign_count 42
_Stereo_assign_list.Deassign_percentage 27.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 151.120
_Stereo_assign_list.Total_e_high_states 320.287
_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 7 HIS QB 135 no 100.0 20.9 0.308 1.474 1.166 3 0 yes 1.431 6 10
1 9 GLY QA 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 GLN QB 14 no 100.0 94.5 0.140 0.148 0.008 15 4 no 0.120 0 0
1 11 GLN QE 6 no 100.0 7.2 1.586 21.899 20.312 17 8 yes 4.802 10 10
1 14 ASP QB 29 no 60.0 4.2 0.301 7.166 6.866 12 0 yes 2.771 10 16
1 15 SER QB 2 no 50.0 9.2 0.156 1.687 1.531 19 10 yes 1.527 3 9
1 17 TRP QB 7 yes 100.0 88.0 5.685 6.461 0.776 16 4 yes 0.891 0 12
1 18 LYS QB 78 no 30.0 41.5 0.082 0.198 0.115 8 2 no 0.576 0 1
1 20 ASP QB 8 no 100.0 90.4 1.024 1.133 0.109 16 5 no 0.508 0 1
1 21 ARG QD 114 no 20.0 0.3 0.004 1.399 1.395 6 4 yes 1.244 3 8
1 21 ARG QG 74 no 100.0 98.8 3.292 3.333 0.041 8 1 no 0.239 0 0
1 22 SER QB 12 no 40.0 8.5 0.127 1.490 1.363 16 8 yes 1.151 4 14
1 23 GLU QB 4 no 100.0 19.2 1.751 9.103 7.352 18 8 yes 2.687 16 29
1 23 GLU QG 48 no 100.0 92.5 2.312 2.498 0.187 10 1 no 0.717 0 3
1 24 ASN QB 34 no 100.0 97.3 0.120 0.123 0.003 12 6 no 0.070 0 0
1 24 ASN QD 3 no 100.0 12.6 0.023 0.180 0.157 19 11 no 0.884 0 1
1 25 TYR QB 24 yes 100.0 83.7 2.384 2.849 0.466 13 4 no 0.222 0 0
1 27 LYS QB 45 no 100.0 88.2 2.992 3.390 0.399 11 6 no 0.794 0 2
1 27 LYS QG 35 no 100.0 89.9 2.249 2.500 0.252 12 7 yes 1.602 7 11
1 28 PHE QB 63 no 60.0 100.0 0.353 0.353 0.000 9 1 no 0.000 0 0
1 29 MET QB 10 yes 100.0 59.1 3.440 5.824 2.384 16 6 yes 1.138 6 16
1 29 MET QG 107 no 100.0 100.0 0.002 0.002 0.000 6 1 no 0.089 0 0
1 30 GLU QB 42 yes 90.0 33.5 2.900 8.649 5.749 11 4 yes 1.734 8 25
1 30 GLU QG 77 no 100.0 99.6 1.693 1.700 0.006 8 2 no 0.091 0 0
1 31 LYS QB 87 no 20.0 78.9 0.002 0.002 0.000 7 0 no 0.040 0 0
1 31 LYS QD 118 no 90.0 74.8 0.451 0.602 0.151 5 0 no 0.871 0 3
1 31 LYS QE 33 no 100.0 93.7 6.055 6.465 0.410 12 6 yes 1.075 1 7
1 31 LYS QG 102 no 30.0 45.2 0.013 0.028 0.015 6 0 no 0.215 0 0
1 32 MET QB 86 no 100.0 93.9 1.483 1.580 0.097 7 0 no 0.569 0 1
1 32 MET QG 106 no 80.0 9.5 0.251 2.649 2.398 6 1 yes 1.833 4 9
1 33 GLY QA 150 yes 100.0 100.0 0.432 0.432 0.000 1 0 no 0.000 0 0
1 35 ASN QB 5 no 100.0 99.4 2.259 2.271 0.013 17 6 no 0.147 0 0
1 35 ASN QD 16 yes 100.0 98.7 0.708 0.718 0.009 15 6 no 0.218 0 0
1 36 ILE QG 85 no 40.0 26.0 0.149 0.573 0.424 7 0 yes 1.572 2 3
1 38 LYS QB 39 no 100.0 93.9 1.591 1.695 0.103 11 3 no 0.375 0 0
1 38 LYS QG 26 no 100.0 98.1 1.418 1.445 0.028 13 5 no 0.316 0 0
1 39 ARG QB 62 no 100.0 72.4 0.813 1.123 0.310 9 1 no 0.902 0 4
1 39 ARG QD 1 no 90.0 33.7 2.716 8.059 5.343 19 6 yes 1.979 18 31
1 39 ARG QG 66 no 100.0 97.9 0.472 0.482 0.010 9 2 no 0.132 0 0
1 40 LYS QG 101 no 90.0 14.6 0.012 0.084 0.072 6 0 no 0.407 0 0
1 41 LEU QB 60 no 80.0 6.2 0.601 9.658 9.056 9 0 yes 2.911 10 30
1 44 HIS QB 50 yes 100.0 99.3 0.545 0.549 0.004 10 2 no 0.078 0 0
1 45 ASP QB 65 yes 90.0 89.3 1.488 1.666 0.179 9 2 no 0.984 0 3
1 46 ASN QB 51 yes 100.0 94.6 4.095 4.328 0.234 10 3 no 0.653 0 4
1 46 ASN QD 67 no 100.0 100.0 0.296 0.296 0.000 9 5 no 0.015 0 0
1 47 LEU QB 125 no 100.0 100.0 0.824 0.824 0.000 4 0 no 0.039 0 0
1 48 LYS QB 76 no 70.0 57.0 1.367 2.398 1.031 8 2 no 0.149 0 0
1 48 LYS QG 124 no 70.0 57.3 0.203 0.354 0.151 4 0 no 0.690 0 3
1 49 LEU QB 49 no 30.0 32.5 0.093 0.285 0.193 10 2 no 0.848 0 5
1 51 ILE QG 117 no 10.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 53 GLN QB 25 no 100.0 99.9 1.172 1.172 0.001 13 5 no 0.000 0 0
1 53 GLN QE 54 no 100.0 97.7 0.284 0.291 0.007 10 4 no 0.123 0 0
1 53 GLN QG 13 no 100.0 94.3 2.038 2.162 0.124 15 4 no 0.347 0 0
1 54 GLU QB 130 no 100.0 88.6 0.199 0.224 0.025 4 1 no 0.239 0 0
1 54 GLU QG 137 no 10.0 14.9 0.002 0.012 0.010 3 1 no 0.187 0 0
1 55 GLY QA 112 no 100.0 100.0 0.104 0.104 0.000 6 2 no 0.000 0 0
1 56 ASN QB 11 no 60.0 1.1 0.174 15.863 15.689 16 8 yes 3.978 20 24
1 56 ASN QD 121 no 100.0 100.0 0.040 0.040 0.000 5 2 no 0.035 0 0
1 57 LYS QB 100 no 100.0 99.7 1.803 1.808 0.005 6 0 no 0.076 0 0
1 57 LYS QG 73 no 100.0 16.8 2.672 15.918 13.245 8 1 yes 2.895 10 10
1 58 PHE QB 99 no 100.0 98.9 2.228 2.252 0.024 6 0 no 0.163 0 0
1 61 LYS QB 98 no 100.0 99.6 0.852 0.856 0.004 6 0 no 0.144 0 0
1 61 LYS QG 119 no 50.0 91.8 0.092 0.100 0.008 5 1 no 0.214 0 0
1 62 GLU QB 141 no 40.0 100.0 0.099 0.099 0.000 2 0 no 0.010 0 0
1 62 GLU QG 123 no 60.0 95.3 0.731 0.767 0.036 4 0 no 0.426 0 0
1 63 SER QB 30 no 70.0 5.3 0.069 1.311 1.241 12 2 yes 1.722 4 13
1 64 SER QB 75 no 100.0 71.3 1.916 2.689 0.772 8 2 yes 1.004 1 12
1 66 PHE QB 111 no 100.0 82.6 0.100 0.121 0.021 6 2 no 0.396 0 0
1 67 ARG QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QG 110 no 100.0 98.9 1.628 1.646 0.017 6 2 no 0.396 0 0
1 70 GLU QG 90 yes 90.0 63.0 0.216 0.342 0.127 7 1 no 0.699 0 1
1 73 PHE QB 134 no 20.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 74 GLU QB 70 no 100.0 100.0 0.003 0.003 0.000 8 0 no 0.095 0 0
1 75 LEU QB 53 no 100.0 93.7 3.245 3.464 0.220 10 4 no 0.139 0 0
1 76 GLY QA 149 no 100.0 97.6 0.001 0.001 0.000 1 0 no 0.036 0 0
1 79 PHE QB 139 no 50.0 98.5 0.006 0.006 0.000 2 0 no 0.030 0 0
1 80 ASN QD 148 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.083 0 0
1 81 TYR QB 109 no 100.0 41.9 1.516 3.620 2.103 6 2 no 0.189 0 0
1 82 ASN QB 84 no 100.0 99.8 0.921 0.923 0.002 7 0 no 0.089 0 0
1 82 ASN QD 113 no 100.0 100.0 0.001 0.001 0.000 6 3 no 0.093 0 0
1 83 LEU QB 22 yes 100.0 91.1 3.442 3.779 0.338 13 1 no 0.908 0 3
1 85 ASP QB 105 no 100.0 95.0 1.587 1.671 0.084 6 1 no 0.908 0 1
1 88 GLU QB 81 yes 100.0 83.9 1.354 1.614 0.259 8 3 no 0.794 0 3
1 88 GLU QG 83 no 70.0 35.0 2.032 5.800 3.768 7 0 yes 2.919 17 27
1 89 LEU QB 57 yes 80.0 11.8 0.325 2.745 2.420 10 6 yes 1.669 10 16
1 90 ARG QD 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 ARG QG 72 no 100.0 99.2 0.727 0.732 0.006 8 1 no 0.221 0 0
1 91 GLY QA 64 yes 100.0 96.2 0.257 0.267 0.010 9 2 no 0.133 0 0
1 94 SER QB 37 no 40.0 31.2 0.996 3.191 2.195 11 2 yes 1.989 12 22
1 95 LEU QB 116 yes 100.0 93.0 0.105 0.112 0.008 5 0 no 0.256 0 0
1 96 GLU QB 91 yes 100.0 98.8 1.075 1.088 0.013 7 2 no 0.165 0 0
1 97 GLY QA 129 no 100.0 89.6 0.716 0.799 0.083 4 1 no 0.470 0 0
1 98 ASN QB 92 no 30.0 35.1 0.089 0.254 0.165 7 3 no 0.470 0 0
1 98 ASN QD 120 no 30.0 69.2 0.162 0.234 0.072 5 2 no 0.285 0 0
1 99 LYS QB 97 yes 100.0 93.6 0.151 0.162 0.010 6 0 no 0.247 0 0
1 100 LEU QB 23 no 100.0 66.6 5.232 7.852 2.620 13 2 yes 0.881 0 7
1 101 ILE QG 41 no 70.0 3.6 0.056 1.575 1.519 11 4 no 0.439 0 0
1 102 GLY QA 146 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.128 0 0
1 103 LYS QB 82 no 100.0 100.0 1.269 1.269 0.000 7 0 no 0.021 0 0
1 103 LYS QG 104 no 100.0 99.5 0.571 0.574 0.003 6 1 no 0.084 0 0
1 104 PHE QB 19 no 100.0 65.0 1.890 2.908 1.017 15 9 yes 1.142 5 10
1 105 LYS QG 47 no 100.0 89.2 1.999 2.241 0.242 10 1 yes 0.909 0 5
1 106 ARG QB 28 no 100.0 28.2 0.143 0.505 0.362 12 0 yes 0.782 0 9
1 106 ARG QD 93 no 100.0 100.0 0.002 0.002 0.000 7 4 no 0.074 0 0
1 106 ARG QG 46 no 100.0 77.3 1.612 2.084 0.472 10 1 yes 0.967 0 9
1 108 ASP QB 89 no 80.0 83.6 0.775 0.926 0.151 7 1 no 0.525 0 1
1 109 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 109 ASN QD 18 no 100.0 99.8 2.820 2.826 0.005 15 7 no 0.085 0 0
1 110 GLY QA 138 no 100.0 100.0 0.007 0.007 0.000 2 0 no 0.147 0 0
1 111 ASN QB 56 no 100.0 98.5 3.337 3.388 0.051 10 5 no 0.377 0 0
1 111 ASN QD 68 no 90.0 58.2 0.067 0.114 0.048 9 6 no 0.786 0 2
1 112 GLU QG 43 no 100.0 68.0 0.880 1.295 0.414 11 5 no 0.830 0 7
1 113 LEU QB 52 no 100.0 2.8 0.031 1.095 1.064 10 4 no 0.237 0 0
1 114 ASN QB 61 yes 100.0 71.1 0.952 1.339 0.388 9 1 yes 0.743 0 8
1 114 ASN QD 21 no 30.0 19.4 0.035 0.179 0.144 14 6 no 0.830 0 3
1 117 ARG QD 131 yes 90.0 65.1 1.468 2.256 0.788 4 2 yes 1.488 3 7
1 117 ARG QG 80 no 90.0 68.8 0.015 0.021 0.007 8 3 no 0.450 0 0
1 118 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 GLU QG 128 no 80.0 56.3 4.534 8.052 3.518 4 1 yes 1.671 4 5
1 119 ILE QG 59 no 100.0 57.6 0.029 0.050 0.021 9 0 no 0.333 0 0
1 120 ILE QG 71 no 50.0 29.9 1.085 3.629 2.545 8 1 yes 3.202 5 6
1 121 GLY QA 127 no 100.0 100.0 0.032 0.032 0.000 4 1 no 0.000 0 0
1 122 ASP QB 103 no 100.0 100.0 0.632 0.632 0.000 6 1 no 0.000 0 0
1 123 GLU QB 96 no 100.0 99.9 3.173 3.177 0.004 6 0 no 0.201 0 0
1 123 GLU QG 9 yes 90.0 69.0 9.835 14.257 4.422 16 6 yes 1.837 8 13
1 124 LEU QB 15 yes 100.0 78.6 2.247 2.857 0.610 15 6 yes 0.811 0 10
1 126 GLN QB 79 no 100.0 98.7 1.744 1.767 0.023 8 3 no 0.450 0 0
1 126 GLN QE 142 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 126 GLN QG 69 no 100.0 100.0 0.588 0.588 0.000 8 0 no 0.020 0 0
1 128 TYR QB 115 yes 100.0 100.0 0.562 0.562 0.000 5 0 no 0.000 0 0
1 130 TYR QB 88 no 100.0 64.6 3.259 5.046 1.787 7 1 yes 2.711 3 7
1 131 GLU QB 108 no 60.0 38.4 0.119 0.309 0.191 6 2 no 0.874 0 2
1 131 GLU QG 32 yes 100.0 76.6 0.774 1.010 0.236 12 6 no 0.786 0 2
1 132 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 134 GLU QB 122 no 100.0 92.9 0.980 1.055 0.075 4 0 no 0.510 0 1
1 134 GLU QG 95 yes 100.0 54.6 0.561 1.029 0.468 6 0 yes 0.922 0 7
1 136 LYS QB 55 no 100.0 10.2 0.830 8.114 7.284 10 5 yes 0.848 0 16
1 136 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 137 ARG QB 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 137 ARG QD 126 no 40.0 21.2 0.335 1.582 1.247 4 1 yes 2.425 5 5
1 137 ARG QG 132 no 50.0 77.1 0.163 0.211 0.048 4 3 no 0.000 0 0
1 138 ILE QG 58 no 70.0 68.7 0.090 0.131 0.041 9 0 no 0.292 0 0
1 139 PHE QB 20 no 100.0 93.2 7.700 8.263 0.563 14 4 no 0.195 0 0
1 140 LYS QB 44 yes 100.0 83.1 1.493 1.796 0.304 11 6 no 0.879 0 4
1 140 LYS QE 94 yes 90.0 42.0 1.141 2.716 1.575 7 5 yes 1.498 2 7
1 140 LYS QG 31 no 100.0 73.2 3.921 5.358 1.438 12 5 yes 1.711 4 9
1 141 LYS QB 38 no 100.0 56.1 0.092 0.165 0.072 11 3 no 0.190 0 0
1 141 LYS QD 40 no 40.0 99.4 0.014 0.014 0.000 11 4 no 0.027 0 0
1 141 LYS QE 27 no 50.0 3.4 0.012 0.366 0.354 13 8 yes 1.123 2 3
1 141 LYS QG 17 yes 100.0 67.4 1.836 2.725 0.889 15 7 yes 0.810 0 7
1 142 ASP QB 36 no 100.0 93.5 1.827 1.955 0.127 11 2 no 0.576 0 1
stop_
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