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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423958 |
2fj3   |
6953 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fj3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 145
_Stereo_assign_list.Swap_count 33
_Stereo_assign_list.Swap_percentage 22.8
_Stereo_assign_list.Deassign_count 63
_Stereo_assign_list.Deassign_percentage 43.4
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 84.283
_Stereo_assign_list.Total_e_high_states 389.848
_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 34 LEU QB 55 no 46.7 61.6 0.345 0.560 0.215 14 7 yes 1.232 4 10
1 34 LEU QD 18 no 66.7 46.2 1.515 3.276 1.762 21 8 yes 2.528 5 5
1 35 GLY QA 130 no 73.3 72.3 0.143 0.198 0.055 4 1 no 0.956 0 4
1 36 GLY QA 91 no 93.3 89.1 0.376 0.422 0.046 10 1 no 0.447 0 0
1 37 TYR QB 11 no 93.3 82.6 2.746 3.322 0.577 25 9 yes 1.554 2 5
1 38 MET QB 34 no 93.3 81.7 1.646 2.014 0.368 17 4 no 0.878 0 8
1 38 MET QG 53 no 80.0 22.0 0.087 0.398 0.311 14 6 yes 1.050 1 2
1 39 LEU QB 35 no 80.0 83.7 2.704 3.229 0.526 17 6 yes 1.190 1 3
1 39 LEU QD 8 no 73.3 63.5 1.832 2.887 1.055 28 10 yes 1.726 6 10
1 40 GLY QA 56 no 20.0 37.7 0.166 0.441 0.275 13 1 yes 1.253 1 8
1 41 SER QB 109 no 60.0 21.3 0.699 3.283 2.585 8 1 yes 1.351 4 8
1 43 MET QB 15 no 60.0 50.7 0.238 0.470 0.232 22 8 no 0.650 0 2
1 43 MET QG 20 yes 93.3 87.4 3.104 3.551 0.447 21 10 yes 1.220 2 6
1 44 SER QB 123 no 33.3 83.1 0.017 0.021 0.004 5 0 no 0.230 0 0
1 45 ARG QD 69 no 60.0 0.4 0.011 2.537 2.526 13 6 yes 3.228 6 9
1 45 ARG QG 71 no 66.7 69.2 0.478 0.691 0.213 12 3 yes 1.426 4 10
1 46 PRO QB 98 yes 100.0 99.9 1.966 1.968 0.002 10 3 no 0.111 0 0
1 46 PRO QD 39 no 100.0 100.0 2.596 2.597 0.001 16 5 no 0.100 0 0
1 46 PRO QG 40 no 93.3 98.8 0.802 0.812 0.010 16 10 no 0.356 0 0
1 47 LEU QB 84 no 40.0 6.9 0.061 0.880 0.819 11 3 yes 1.605 1 1
1 47 LEU QD 85 no 80.0 61.2 0.557 0.910 0.353 11 4 yes 1.431 2 5
1 48 ILE QG 13 yes 86.7 31.6 0.546 1.727 1.180 24 9 yes 1.822 6 7
1 49 HIS QB 79 no 0.0 0.0 0.000 0.011 0.011 11 0 no 0.173 0 0
1 50 PHE QB 32 no 100.0 96.1 2.478 2.578 0.100 18 9 no 0.016 0 0
1 51 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASN QB 31 no 80.0 58.2 1.030 1.769 0.739 18 7 yes 1.895 3 3
1 52 ASN QD 141 no 13.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 ASP QB 111 no 53.3 24.0 0.319 1.328 1.009 8 2 yes 1.099 4 7
1 54 TYR QB 115 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 55 GLU QB 23 no 73.3 75.8 0.128 0.169 0.041 19 8 no 0.723 0 3
1 55 GLU QG 44 yes 93.3 79.9 4.253 5.320 1.067 15 6 yes 1.440 6 9
1 56 ASP QB 59 yes 86.7 83.6 3.740 4.473 0.733 13 3 yes 1.420 4 6
1 57 ARG QB 78 no 100.0 66.0 4.413 6.691 2.277 12 8 no 0.189 0 0
1 57 ARG QD 54 no 86.7 53.7 4.409 8.217 3.808 14 7 yes 1.673 3 11
1 57 ARG QG 68 no 73.3 58.4 0.998 1.709 0.711 13 6 yes 1.636 11 11
1 58 TYR QB 28 no 40.0 8.9 0.067 0.756 0.689 18 5 yes 1.249 1 7
1 59 TYR QB 108 no 100.0 99.8 1.034 1.036 0.002 8 0 no 0.126 0 0
1 60 ARG QB 107 no 93.3 93.5 3.083 3.298 0.215 8 0 yes 1.221 1 3
1 60 ARG QD 95 no 26.7 92.8 0.103 0.112 0.008 10 2 yes 1.064 1 2
1 60 ARG QG 61 no 100.0 75.9 0.163 0.215 0.052 13 4 no 0.306 0 0
1 61 GLU QB 49 no 73.3 51.2 0.837 1.635 0.798 14 4 yes 1.858 4 9
1 61 GLU QG 25 no 73.3 55.7 2.024 3.632 1.608 19 11 yes 2.035 16 25
1 62 ASN QB 66 no 100.0 99.9 0.899 0.900 0.001 13 5 no 0.938 0 1
1 62 ASN QD 86 no 100.0 99.3 2.900 2.919 0.019 11 5 no 0.243 0 0
1 63 MET QB 16 no 100.0 83.7 8.965 10.713 1.748 21 5 yes 1.754 7 17
1 63 MET QG 132 no 100.0 99.8 0.020 0.020 0.000 3 0 no 0.419 0 0
1 64 TYR QB 90 no 60.0 66.1 2.004 3.034 1.030 10 1 no 0.657 0 1
1 65 ARG QB 76 yes 93.3 91.5 1.196 1.307 0.111 12 7 no 0.938 0 1
1 65 ARG QD 22 no 86.7 27.1 0.194 0.715 0.521 19 7 yes 1.452 2 7
1 65 ARG QG 24 no 60.0 10.6 0.302 2.836 2.534 19 10 yes 1.774 12 22
1 66 TYR QB 65 no 93.3 92.3 2.292 2.484 0.192 13 5 yes 1.213 1 2
1 67 PRO QB 106 no 93.3 65.2 0.514 0.789 0.275 9 5 no 0.127 0 0
1 67 PRO QD 75 yes 100.0 98.9 1.398 1.413 0.015 12 5 no 0.158 0 0
1 67 PRO QG 88 no 100.0 98.0 4.545 4.636 0.091 11 7 no 0.285 0 0
1 68 ASN QB 37 no 80.0 76.9 1.094 1.422 0.328 16 3 no 0.929 0 2
1 69 GLN QB 14 no 100.0 93.5 4.154 4.441 0.287 22 6 yes 1.102 1 2
1 69 GLN QE 137 no 93.3 98.2 0.051 0.052 0.001 2 2 no 0.572 0 2
1 70 VAL QG 3 no 100.0 98.1 23.259 23.707 0.448 44 14 no 0.676 0 1
1 71 TYR QB 27 yes 86.7 81.0 1.460 1.803 0.343 18 5 no 0.718 0 6
1 72 TYR QB 33 no 86.7 69.3 0.761 1.098 0.337 17 3 yes 1.314 1 5
1 73 ARG QB 126 yes 86.7 54.6 0.290 0.530 0.241 5 3 no 0.688 0 1
1 73 ARG QD 134 yes 86.7 87.2 2.730 3.131 0.401 2 1 yes 1.215 1 3
1 73 ARG QG 119 no 93.3 74.3 3.177 4.275 1.099 7 4 yes 1.666 2 4
1 74 PRO QB 45 no 46.7 7.7 0.351 4.546 4.195 15 9 yes 1.715 15 15
1 74 PRO QD 77 no 86.7 92.9 0.168 0.181 0.013 12 8 no 0.049 0 0
1 75 VAL QG 6 no 80.0 64.1 5.992 9.354 3.362 30 11 yes 2.508 11 27
1 76 ASP QB 113 no 100.0 59.2 2.443 4.128 1.685 8 3 no 0.210 0 0
1 77 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 77 GLN QE 140 yes 86.7 96.5 1.487 1.541 0.054 1 0 no 0.872 0 1
1 77 GLN QG 87 yes 86.7 89.0 0.267 0.300 0.033 11 6 no 0.694 0 1
1 78 TYR QB 57 yes 80.0 96.4 0.465 0.482 0.017 13 2 no 0.253 0 0
1 80 ASN QB 89 no 53.3 44.8 0.056 0.126 0.070 10 0 no 0.707 0 2
1 80 ASN QD 145 no 93.3 99.8 1.027 1.029 0.002 1 1 no 0.160 0 0
1 81 GLN QE 118 yes 100.0 99.5 4.322 4.346 0.024 7 4 no 0.272 0 0
1 81 GLN QG 51 no 60.0 27.1 0.315 1.163 0.848 14 5 yes 1.392 8 14
1 82 ASN QB 101 yes 80.0 75.2 0.869 1.155 0.286 9 1 yes 1.300 2 3
1 82 ASN QD 131 no 66.7 41.3 0.365 0.883 0.518 3 0 yes 2.085 2 14
1 83 SER QB 136 no 100.0 0.0 0.000 0.014 0.014 2 2 no 0.272 0 0
1 84 PHE QB 125 no 100.0 99.9 0.823 0.824 0.001 5 2 no 0.122 0 0
1 85 VAL QG 4 yes 100.0 83.5 2.870 3.435 0.565 35 10 no 0.756 0 2
1 87 ASP QB 97 no 93.3 95.9 2.168 2.262 0.093 10 3 no 0.756 0 2
1 88 CYS QB 19 no 86.7 62.8 1.933 3.078 1.145 21 9 yes 1.694 4 4
1 89 VAL QG 7 no 100.0 97.7 6.025 6.166 0.141 28 6 no 0.864 0 1
1 90 ASN QB 48 no 80.0 75.6 1.669 2.209 0.539 14 4 yes 1.414 1 4
1 90 ASN QD 133 yes 100.0 100.0 0.128 0.128 0.000 3 2 no 0.000 0 0
1 91 ILE QG 9 yes 93.3 86.4 7.109 8.226 1.117 25 6 yes 1.559 7 10
1 93 VAL QG 5 no 100.0 99.0 13.312 13.443 0.131 34 10 no 0.304 0 0
1 94 LYS QB 10 no 100.0 81.5 1.323 1.623 0.300 25 7 no 0.873 0 6
1 94 LYS QD 144 no 33.3 98.6 0.100 0.101 0.001 1 1 no 0.000 0 0
1 94 LYS QE 143 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 94 LYS QG 29 yes 100.0 98.0 1.724 1.760 0.036 18 6 no 0.259 0 0
1 95 GLN QE 135 no 80.0 75.4 0.451 0.598 0.147 2 2 no 0.865 0 1
1 95 GLN QG 122 no 100.0 83.4 2.030 2.433 0.403 6 2 yes 1.095 2 5
1 96 HIS QB 72 yes 100.0 96.5 3.253 3.371 0.118 12 4 no 0.381 0 0
1 98 VAL QG 36 no 100.0 93.7 5.873 6.267 0.394 17 7 yes 1.283 1 2
1 103 LYS QB 96 no 100.0 100.0 0.577 0.577 0.000 10 3 no 0.032 0 0
1 103 LYS QG 104 no 53.3 47.0 0.019 0.041 0.022 9 3 no 0.467 0 0
1 104 GLY QA 127 yes 100.0 99.3 1.211 1.219 0.008 4 0 no 0.135 0 0
1 105 GLU QB 83 yes 80.0 54.1 1.019 1.883 0.864 11 2 yes 1.988 3 5
1 105 GLU QG 74 no 53.3 12.5 0.021 0.168 0.147 12 5 no 0.708 0 4
1 106 ASN QB 82 no 100.0 93.7 2.912 3.108 0.196 11 2 no 0.708 0 4
1 107 PHE QB 26 yes 86.7 66.7 0.809 1.212 0.403 18 4 yes 1.472 2 4
1 109 GLU QB 139 no 100.0 100.0 0.850 0.850 0.000 1 0 no 0.000 0 0
1 109 GLU QG 94 yes 80.0 92.1 0.133 0.144 0.011 10 2 no 0.211 0 0
1 111 ASP QB 73 no 93.3 78.7 4.109 5.220 1.112 12 5 yes 1.013 1 3
1 112 ILE QG 41 no 100.0 88.8 1.897 2.135 0.238 15 3 yes 1.267 6 10
1 113 LYS QB 64 yes 86.7 71.6 2.165 3.023 0.858 13 5 no 0.699 0 6
1 113 LYS QG 12 no 100.0 99.3 5.417 5.454 0.036 24 6 no 0.243 0 0
1 114 ILE QG 30 yes 100.0 58.5 4.034 6.890 2.856 18 7 yes 1.732 15 15
1 115 MET QB 52 yes 100.0 75.9 2.938 3.870 0.932 14 6 yes 0.737 0 13
1 115 MET QG 63 no 100.0 70.6 2.862 4.056 1.194 13 5 yes 1.806 7 7
1 116 GLU QB 99 no 100.0 100.0 3.155 3.155 0.000 9 0 no 0.068 0 0
1 116 GLU QG 46 no 100.0 91.2 5.769 6.326 0.557 14 3 yes 1.118 2 5
1 117 ARG QB 43 no 100.0 72.1 7.288 10.115 2.827 15 6 yes 0.822 0 15
1 117 ARG QD 67 no 86.7 53.1 1.465 2.761 1.296 13 6 yes 1.376 5 17
1 117 ARG QG 114 no 100.0 94.9 7.531 7.936 0.405 8 5 no 0.084 0 0
1 118 VAL QG 2 no 100.0 91.8 26.586 28.968 2.382 53 23 no 0.790 0 5
1 119 VAL QG 1 no 73.3 57.0 3.679 6.452 2.774 53 17 yes 1.621 6 25
1 120 GLU QB 81 no 100.0 99.2 6.003 6.052 0.049 11 2 no 0.093 0 0
1 120 GLU QG 112 yes 86.7 95.7 1.328 1.387 0.059 8 3 no 0.635 0 2
1 121 GLN QB 124 no 73.3 75.7 0.049 0.065 0.016 5 1 no 0.000 0 0
1 121 GLN QE 138 no 86.7 46.0 0.068 0.148 0.080 1 0 yes 1.074 1 3
1 121 GLN QG 17 no 100.0 91.7 4.638 5.057 0.418 21 8 yes 1.202 2 6
1 122 MET QB 47 no 60.0 13.2 0.581 4.401 3.820 14 4 yes 3.059 9 19
1 122 MET QG 21 no 93.3 89.2 1.662 1.864 0.202 21 11 no 0.558 0 1
1 123 CYS QB 38 no 86.7 83.2 0.062 0.075 0.012 16 5 no 0.000 0 0
1 124 ILE QG 121 yes 100.0 99.6 0.407 0.409 0.002 6 1 no 0.091 0 0
1 126 GLN QB 117 no 33.3 100.0 0.022 0.022 0.000 7 1 no 0.000 0 0
1 126 GLN QG 129 no 73.3 64.8 0.319 0.491 0.173 4 1 no 0.809 0 3
1 127 TYR QB 70 no 100.0 99.1 0.029 0.029 0.000 12 3 no 0.358 0 0
1 128 GLN QB 103 no 93.3 97.4 0.070 0.072 0.002 9 3 no 0.598 0 2
1 128 GLN QG 42 no 26.7 11.7 0.041 0.352 0.311 15 5 yes 1.228 2 5
1 129 GLN QB 102 no 100.0 91.9 2.132 2.321 0.189 9 2 no 0.000 0 0
1 129 GLN QG 100 yes 93.3 98.0 1.626 1.659 0.033 9 1 no 0.585 0 1
1 130 GLU QB 58 yes 86.7 94.7 2.024 2.136 0.112 13 3 no 0.596 0 1
1 130 GLU QG 50 no 73.3 30.3 0.713 2.356 1.642 14 5 yes 1.796 4 4
1 131 SER QB 60 no 100.0 48.0 1.724 3.593 1.869 13 4 no 0.178 0 0
1 132 GLN QB 93 no 93.3 91.4 3.546 3.881 0.334 10 2 yes 1.417 2 3
1 132 GLN QE 142 yes 100.0 92.7 0.985 1.062 0.077 1 1 no 0.000 0 0
1 132 GLN QG 92 no 93.3 90.3 6.314 6.989 0.675 10 2 yes 1.956 4 4
1 135 TYR QB 62 no 53.3 68.6 1.286 1.874 0.589 13 5 yes 2.069 3 14
1 136 GLN QG 116 no 80.0 6.5 0.044 0.683 0.639 7 1 no 0.538 0 2
1 137 ARG QB 120 no 93.3 93.8 0.252 0.269 0.017 6 0 no 0.500 0 1
1 137 ARG QD 110 no 53.3 67.7 0.201 0.297 0.096 8 2 yes 1.580 1 5
1 137 ARG QG 80 yes 86.7 77.6 0.156 0.201 0.045 11 2 no 0.637 0 1
stop_
save_
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