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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402627 |
1wfm   |
10074 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wfm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 145
_Stereo_assign_list.Swap_count 45
_Stereo_assign_list.Swap_percentage 31.0
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 22.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 218.567
_Stereo_assign_list.Total_e_high_states 618.874
_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 11 GLN QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QB 83 yes 100.0 100.0 0.199 0.199 0.000 11 4 no 0.000 0 0
1 13 PRO QD 109 no 100.0 99.8 0.001 0.001 0.000 7 1 no 0.140 0 0
1 13 PRO QG 58 no 95.0 90.6 0.065 0.071 0.007 14 6 no 0.211 0 0
1 14 LYS QB 49 yes 100.0 91.4 0.109 0.119 0.010 16 7 no 0.245 0 0
1 14 LYS QD 68 yes 100.0 99.6 0.566 0.568 0.002 13 8 no 0.090 0 0
1 14 LYS QE 96 no 85.0 57.2 0.041 0.072 0.031 9 7 no 0.667 0 1
1 14 LYS QG 54 yes 85.0 36.5 0.174 0.476 0.303 14 3 yes 1.793 2 2
1 15 LEU QB 36 yes 100.0 89.9 3.352 3.729 0.377 18 9 no 0.019 0 0
1 15 LEU QD 10 yes 90.0 82.1 19.323 23.545 4.222 31 13 yes 2.642 24 40
1 16 HIS QB 118 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 17 TYR QB 84 yes 100.0 51.5 0.849 1.649 0.800 11 8 no 0.000 0 0
1 18 CYS QB 74 yes 100.0 100.0 1.331 1.331 0.000 11 1 no 0.056 0 0
1 19 LEU QB 30 no 65.0 46.9 2.181 4.648 2.468 21 12 no 0.028 0 0
1 19 LEU QD 20 no 70.0 44.5 3.997 8.977 4.980 26 10 yes 2.189 62 103
1 20 ASP QB 82 yes 75.0 64.6 4.413 6.830 2.416 11 4 yes 1.367 1 14
1 21 TYR QB 60 yes 100.0 82.1 2.128 2.592 0.464 14 9 no 0.000 0 0
1 22 ASP QB 29 yes 100.0 84.8 1.885 2.222 0.338 21 9 no 0.580 0 3
1 23 CYS QB 78 yes 100.0 99.4 0.612 0.616 0.004 11 3 no 0.105 0 0
1 24 GLN QB 59 no 100.0 94.7 0.243 0.257 0.014 14 7 no 0.120 0 0
1 24 GLN QG 73 no 100.0 100.0 1.460 1.461 0.000 12 6 no 0.105 0 0
1 25 LYS QB 34 no 85.0 58.3 0.250 0.429 0.179 19 10 no 0.580 0 3
1 25 LYS QD 52 yes 100.0 100.0 0.600 0.600 0.000 15 6 no 0.043 0 0
1 25 LYS QG 32 yes 100.0 94.7 0.180 0.191 0.010 20 11 no 0.118 0 0
1 27 GLU QB 63 no 40.0 22.2 0.703 3.171 2.468 13 3 yes 1.668 7 13
1 27 GLU QG 66 yes 80.0 14.8 0.994 6.698 5.704 13 5 no 0.768 0 5
1 28 LEU QB 48 yes 100.0 72.0 5.084 7.061 1.976 16 6 no 0.196 0 0
1 28 LEU QD 9 no 60.0 13.6 2.832 20.832 18.001 31 13 yes 2.619 75 123
1 29 PHE QB 90 no 100.0 71.9 0.651 0.905 0.255 9 3 no 0.122 0 0
1 30 VAL QG 11 no 100.0 92.5 12.056 13.029 0.973 31 14 yes 1.468 12 15
1 32 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 33 LEU QB 42 no 90.0 68.5 0.200 0.292 0.092 17 9 no 0.293 0 0
1 33 LEU QD 16 no 60.0 48.7 8.874 18.228 9.354 28 12 yes 2.540 54 87
1 34 GLU QB 103 yes 100.0 100.0 0.772 0.772 0.000 8 2 no 0.009 0 0
1 36 VAL QG 13 yes 100.0 97.2 13.382 13.764 0.382 30 11 no 0.305 0 0
1 38 SER QB 145 no 70.0 8.5 0.043 0.504 0.461 1 1 no 0.330 0 0
1 47 TYR QB 64 yes 100.0 97.7 1.810 1.852 0.042 13 4 no 0.293 0 0
1 48 VAL QG 14 no 95.0 90.3 13.809 15.286 1.477 29 10 yes 1.916 13 22
1 49 GLN QB 57 yes 100.0 98.5 1.209 1.227 0.018 14 5 no 0.039 0 0
1 49 GLN QE 112 no 85.0 100.0 0.086 0.086 0.000 7 5 no 0.022 0 0
1 49 GLN QG 70 no 80.0 25.5 0.001 0.005 0.004 12 2 no 0.178 0 0
1 50 GLY QA 46 no 100.0 25.0 1.583 6.330 4.747 17 11 no 0.042 0 0
1 51 SER QB 51 no 50.0 16.6 0.914 5.503 4.589 15 6 yes 1.336 5 26
1 52 VAL QG 12 yes 100.0 99.0 31.444 31.755 0.311 30 10 yes 1.138 2 6
1 54 ASN QB 44 no 90.0 31.7 0.936 2.955 2.020 17 10 no 0.190 0 0
1 54 ASN QD 97 no 80.0 4.5 0.075 1.663 1.588 9 9 no 0.245 0 0
1 55 ARG QB 95 no 25.0 36.3 0.014 0.039 0.025 9 4 no 0.333 0 0
1 55 ARG QD 105 no 75.0 87.1 0.025 0.028 0.004 8 4 no 0.333 0 0
1 55 ARG QG 131 yes 90.0 85.3 0.614 0.720 0.106 4 0 yes 1.050 1 2
1 57 GLY QA 134 no 100.0 99.9 0.013 0.013 0.000 3 0 no 0.172 0 0
1 59 VAL QG 6 no 100.0 98.1 23.112 23.558 0.446 37 20 no 0.245 0 0
1 60 GLU QG 31 yes 100.0 93.5 2.963 3.170 0.207 20 8 no 0.164 0 0
1 62 GLN QB 76 yes 100.0 95.4 0.298 0.313 0.015 11 2 no 0.028 0 0
1 62 GLN QE 137 no 85.0 100.0 0.059 0.059 0.000 3 3 no 0.000 0 0
1 62 GLN QG 71 no 90.0 85.3 2.191 2.568 0.377 12 3 yes 1.425 2 7
1 65 LEU QB 81 no 100.0 99.6 1.974 1.981 0.007 11 4 no 0.114 0 0
1 65 LEU QD 19 no 70.0 36.9 3.537 9.599 6.062 26 10 yes 2.102 39 63
1 66 LYS QB 56 yes 100.0 80.5 0.658 0.817 0.160 14 5 no 0.776 0 6
1 66 LYS QD 77 yes 100.0 99.9 0.288 0.289 0.000 11 3 no 0.056 0 0
1 66 LYS QE 86 no 50.0 19.0 0.107 0.566 0.459 10 5 yes 1.312 2 16
1 66 LYS QG 53 no 95.0 99.7 0.220 0.220 0.001 14 3 no 0.075 0 0
1 67 LYS QB 101 yes 100.0 100.0 0.188 0.188 0.000 8 1 no 0.003 0 0
1 67 LYS QD 126 no 40.0 29.6 0.097 0.326 0.230 5 2 no 0.888 0 5
1 67 LYS QG 62 no 60.0 51.5 0.066 0.128 0.062 13 3 no 0.367 0 0
1 68 ARG QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QD 144 no 90.0 79.5 0.031 0.039 0.008 1 0 no 0.723 0 1
1 68 ARG QG 122 no 10.0 95.3 0.000 0.000 0.000 5 0 no 0.018 0 0
1 69 GLN QB 121 yes 100.0 100.0 0.384 0.384 0.000 5 0 no 0.000 0 0
1 70 LEU QD 115 no 60.0 10.9 0.055 0.505 0.450 6 1 yes 2.347 3 3
1 71 HIS QB 136 no 100.0 100.0 0.021 0.021 0.000 3 2 no 0.305 0 0
1 74 TRP QB 94 yes 100.0 94.6 0.897 0.949 0.051 9 4 no 0.293 0 0
1 75 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 76 GLU QG 69 no 75.0 59.3 0.003 0.005 0.002 12 0 no 0.122 0 0
1 77 GLY QA 72 no 90.0 5.6 0.092 1.652 1.560 12 4 yes 1.522 1 1
1 78 LEU QB 41 no 100.0 100.0 2.748 2.749 0.001 17 8 no 0.064 0 0
1 78 LEU QD 8 no 95.0 91.9 10.759 11.713 0.954 32 11 yes 2.021 5 9
1 79 VAL QG 25 no 55.0 10.5 2.194 20.838 18.644 23 5 yes 2.631 81 112
1 80 LEU QB 35 no 100.0 97.7 0.987 1.010 0.023 19 13 no 0.000 0 0
1 80 LEU QD 1 no 65.0 35.0 6.176 17.647 11.471 42 14 yes 1.988 116 207
1 81 PRO QB 128 no 95.0 88.5 0.098 0.111 0.013 5 3 no 0.154 0 0
1 81 PRO QD 37 yes 100.0 48.6 3.530 7.259 3.728 18 11 no 0.239 0 0
1 81 PRO QG 127 no 100.0 100.0 0.781 0.781 0.000 5 3 no 0.053 0 0
1 82 LEU QB 80 yes 100.0 97.9 0.441 0.451 0.009 11 4 no 0.000 0 0
1 82 LEU QD 2 no 55.0 23.7 4.584 19.308 14.724 40 18 yes 2.330 135 211
1 84 GLU QB 47 no 100.0 79.9 2.395 2.998 0.603 16 5 no 0.079 0 0
1 84 GLU QG 79 no 100.0 99.7 0.758 0.760 0.002 11 4 no 0.083 0 0
1 86 GLU QB 39 yes 100.0 65.0 1.608 2.475 0.867 17 7 no 0.296 0 0
1 86 GLU QG 55 yes 100.0 27.7 1.473 5.325 3.852 14 4 no 0.267 0 0
1 87 LEU QB 26 yes 100.0 74.8 3.111 4.157 1.046 23 13 no 0.443 0 0
1 87 LEU QD 5 no 100.0 94.9 28.200 29.710 1.510 38 22 no 0.741 0 8
1 88 PRO QB 123 yes 100.0 98.7 0.562 0.570 0.007 5 1 no 0.127 0 0
1 88 PRO QD 33 yes 100.0 94.7 1.335 1.409 0.075 19 7 no 0.267 0 0
1 88 PRO QG 89 no 100.0 99.9 1.683 1.685 0.002 9 3 no 0.076 0 0
1 92 LEU QB 45 yes 100.0 95.3 5.600 5.876 0.277 17 11 no 0.051 0 0
1 92 LEU QD 23 no 70.0 43.6 8.685 19.927 11.241 25 12 yes 2.646 58 87
1 94 LEU QB 67 no 100.0 78.4 1.189 1.517 0.328 13 7 no 0.000 0 0
1 94 LEU QD 21 no 60.0 34.3 4.054 11.831 7.778 26 16 yes 2.364 60 121
1 96 LEU QB 50 no 45.0 4.1 0.007 0.181 0.173 15 6 no 0.591 0 9
1 96 LEU QD 18 no 55.0 23.8 2.369 9.963 7.594 26 7 yes 2.434 65 114
1 97 ARG QB 93 yes 95.0 99.0 0.457 0.461 0.005 9 4 no 0.187 0 0
1 97 ARG QD 43 no 80.0 14.4 0.222 1.535 1.313 17 10 no 0.187 0 0
1 99 CYS QB 85 no 30.0 13.3 0.140 1.053 0.913 10 2 no 0.330 0 0
1 100 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ARG QB 130 no 5.0 99.3 0.000 0.000 0.000 4 0 no 0.004 0 0
1 101 ARG QG 88 no 10.0 83.4 0.001 0.001 0.000 9 0 no 0.042 0 0
1 102 PHE QB 111 no 60.0 31.8 0.281 0.883 0.602 7 4 yes 1.565 1 8
1 103 SER QB 143 no 85.0 60.2 0.003 0.004 0.002 1 0 no 0.132 0 0
1 104 ARG QB 119 no 75.0 31.3 0.003 0.011 0.007 6 4 no 0.238 0 0
1 104 ARG QD 129 no 45.0 13.2 0.041 0.314 0.273 5 5 no 0.380 0 0
1 104 ARG QG 106 no 45.0 2.7 0.015 0.542 0.528 8 5 yes 1.686 4 7
1 105 HIS QB 138 no 35.0 61.3 0.007 0.012 0.005 2 0 no 0.304 0 0
1 106 SER QB 125 no 40.0 9.2 0.007 0.072 0.066 5 2 no 0.065 0 0
1 107 VAL QG 15 no 60.0 38.2 4.461 11.674 7.213 28 9 yes 2.411 83 109
1 109 GLY QA 27 yes 100.0 21.1 1.391 6.584 5.193 22 11 no 0.705 0 10
1 110 GLU QB 110 no 70.0 15.8 0.184 1.168 0.984 7 2 yes 1.126 2 17
1 110 GLU QG 75 no 55.0 5.3 0.061 1.148 1.087 11 2 no 0.930 0 8
1 111 LEU QB 40 yes 100.0 95.5 1.507 1.578 0.071 17 8 no 0.166 0 0
1 111 LEU QD 7 no 50.0 19.6 2.393 12.182 9.788 36 13 yes 2.521 58 98
1 112 ARG QB 113 no 45.0 58.5 0.001 0.002 0.001 6 0 no 0.096 0 0
1 112 ARG QG 107 no 55.0 31.9 0.060 0.189 0.129 7 0 no 0.662 0 4
1 113 LEU QB 38 no 100.0 53.9 2.393 4.438 2.044 18 12 no 0.148 0 0
1 113 LEU QD 17 no 90.0 81.2 16.616 20.451 3.835 28 14 yes 2.716 12 25
1 114 GLY QA 61 no 100.0 98.9 1.136 1.148 0.012 13 3 no 0.148 0 0
1 115 LEU QB 104 no 100.0 91.3 0.953 1.044 0.090 8 3 no 0.032 0 0
1 115 LEU QD 22 no 65.0 53.7 6.330 11.793 5.463 25 12 yes 2.673 64 95
1 116 ASP QB 100 no 70.0 17.6 0.034 0.191 0.157 8 1 yes 1.124 2 3
1 117 GLY QA 117 yes 100.0 99.8 1.068 1.070 0.002 6 3 no 0.098 0 0
1 119 SER QB 92 no 100.0 23.5 0.451 1.920 1.470 9 4 no 0.017 0 0
1 120 VAL QG 28 no 70.0 34.0 3.476 10.233 6.756 22 13 yes 2.538 37 57
1 121 PRO QB 120 yes 100.0 99.9 2.458 2.461 0.003 5 0 no 0.082 0 0
1 121 PRO QD 99 no 70.0 7.6 0.027 0.354 0.327 8 1 no 0.398 0 0
1 121 PRO QG 108 yes 100.0 54.0 0.148 0.274 0.126 7 1 no 0.227 0 0
1 122 LEU QB 65 no 100.0 100.0 0.691 0.691 0.000 13 5 no 0.032 0 0
1 122 LEU QD 3 no 100.0 98.4 34.992 35.544 0.552 39 17 no 0.266 0 0
1 123 GLY QA 132 no 100.0 73.0 0.032 0.044 0.012 4 2 no 0.266 0 0
1 126 GLN QB 114 yes 95.0 73.8 0.569 0.771 0.202 6 1 no 0.117 0 0
1 126 GLN QE 124 no 40.0 3.8 0.086 2.272 2.186 5 2 no 0.513 0 1
1 127 TRP QB 102 no 100.0 100.0 1.211 1.211 0.000 8 2 no 0.000 0 0
1 128 GLY QA 91 no 60.0 92.4 0.010 0.011 0.001 9 4 no 0.093 0 0
1 129 GLU QG 87 no 75.0 70.1 0.140 0.200 0.060 9 0 no 0.568 0 2
1 130 LEU QB 24 no 100.0 97.3 3.048 3.134 0.086 24 15 no 0.602 0 1
1 130 LEU QD 4 no 100.0 98.4 38.175 38.802 0.627 38 20 no 0.479 0 0
1 131 LYS QG 98 yes 80.0 73.1 0.324 0.443 0.119 8 1 no 0.334 0 0
1 134 GLY QA 135 no 100.0 37.4 0.005 0.012 0.008 3 2 no 0.265 0 0
1 135 PRO QD 142 no 35.0 78.3 0.045 0.057 0.012 2 2 no 0.265 0 0
stop_
save_
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