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 |
|
|
397251 |
1ssf   |
5878 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ssf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 19.4
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 20.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 64.478
_Stereo_assign_list.Total_e_high_states 295.180
_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 8 ASN QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 PHE QB 58 no 80.0 0.6 0.011 1.671 1.660 13 4 yes 1.996 10 10
1 11 VAL QG 13 no 40.0 47.7 1.263 2.646 1.383 24 8 yes 1.933 4 8
1 12 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 13 LEU QB 59 yes 100.0 96.6 1.132 1.172 0.040 13 5 no 0.369 0 0
1 13 LEU QD 40 yes 80.0 72.4 0.152 0.210 0.058 16 8 no 0.391 0 0
1 14 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 15 VAL QG 4 yes 80.0 67.3 2.401 3.565 1.164 34 8 yes 1.700 5 8
1 16 VAL QG 37 yes 90.0 80.3 6.395 7.961 1.566 16 6 yes 2.420 3 5
1 18 LYS QB 31 no 100.0 97.9 1.095 1.119 0.024 17 7 no 0.201 0 0
1 18 LYS QE 100 no 100.0 99.0 1.641 1.658 0.017 9 7 no 0.128 0 0
1 18 LYS QG 129 yes 90.0 71.6 1.881 2.627 0.746 4 4 yes 1.645 1 1
1 19 TRP QB 121 no 100.0 80.7 0.669 0.829 0.160 6 1 no 0.168 0 0
1 20 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASN QD 137 no 90.0 89.2 0.539 0.605 0.065 3 1 no 0.000 0 0
1 23 GLY QA 91 yes 100.0 79.9 0.463 0.579 0.116 9 2 no 0.431 0 0
1 24 TYR QB 19 no 90.0 55.8 0.387 0.692 0.306 20 5 yes 1.293 2 2
1 25 PHE QB 113 no 100.0 90.5 0.030 0.033 0.003 8 6 no 0.166 0 0
1 26 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 27 SER QB 95 no 70.0 35.3 0.386 1.093 0.707 9 3 no 0.956 0 8
1 28 GLY QA 94 no 100.0 95.3 1.093 1.147 0.054 9 3 no 0.275 0 0
1 29 LYS QB 26 no 30.0 100.0 0.294 0.294 0.000 17 5 no 0.000 0 0
1 32 ARG QB 11 yes 90.0 85.4 2.346 2.747 0.401 25 11 yes 1.473 1 3
1 33 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 34 VAL QG 2 yes 100.0 95.5 32.770 34.301 1.531 43 21 yes 1.344 1 2
1 35 GLY QA 107 no 100.0 100.0 0.576 0.576 0.000 8 3 no 0.000 0 0
1 37 GLY QA 118 no 100.0 62.3 0.019 0.030 0.011 7 2 no 0.220 0 0
1 38 LYS QB 17 no 60.0 18.8 0.454 2.412 1.957 23 11 no 0.358 0 0
1 38 LYS QE 112 no 80.0 83.8 1.207 1.441 0.233 8 6 no 0.220 0 0
1 38 LYS QG 25 yes 90.0 95.5 0.765 0.801 0.036 18 11 no 0.597 0 1
1 39 TYR QB 83 no 40.0 100.0 0.001 0.001 0.000 10 4 no 0.000 0 0
1 40 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 40 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 40 LYS QE 21 no 90.0 92.5 3.470 3.753 0.283 20 14 yes 1.009 1 4
1 41 LEU QB 35 no 60.0 51.1 0.070 0.137 0.067 16 6 no 0.527 0 1
1 41 LEU QD 7 no 100.0 97.4 7.221 7.416 0.195 30 16 no 0.320 0 0
1 42 LEU QB 79 no 100.0 92.6 1.577 1.703 0.126 10 3 no 0.320 0 0
1 43 PHE QB 43 no 100.0 77.9 5.427 6.962 1.536 15 3 no 0.207 0 0
1 44 ASP QB 106 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.006 0 0
1 45 ASP QB 98 yes 100.0 88.8 5.848 6.583 0.734 9 5 yes 1.694 3 3
1 46 GLY QA 93 no 100.0 100.0 0.011 0.011 0.000 9 3 no 0.148 0 0
1 47 TYR QB 77 no 100.0 100.0 0.000 0.000 0.000 10 1 no 0.024 0 0
1 48 GLU QB 72 no 100.0 100.0 0.406 0.406 0.000 11 3 no 0.000 0 0
1 48 GLU QG 30 no 60.0 39.6 0.807 2.040 1.233 17 6 yes 1.934 6 6
1 49 CYS QB 63 no 50.0 56.0 0.577 1.030 0.453 12 5 no 0.509 0 1
1 50 ASP QB 46 no 70.0 53.3 0.349 0.654 0.305 15 5 yes 1.070 1 3
1 51 VAL QG 5 yes 90.0 74.5 3.457 4.640 1.183 34 10 yes 1.190 3 6
1 52 LEU QB 52 no 50.0 99.7 0.240 0.240 0.001 14 5 no 0.064 0 0
1 52 LEU QD 24 yes 100.0 97.0 6.869 7.082 0.213 18 9 no 0.527 0 1
1 53 GLY QA 97 no 90.0 41.0 0.575 1.403 0.828 9 5 no 0.527 0 2
1 54 LYS QB 136 yes 100.0 100.0 0.427 0.427 0.000 3 1 no 0.000 0 0
1 55 ASP QB 109 yes 100.0 99.9 0.481 0.482 0.000 8 4 no 0.000 0 0
1 57 LEU QB 51 no 30.0 15.2 0.080 0.526 0.446 15 11 no 0.527 0 1
1 57 LEU QD 16 no 70.0 45.4 2.436 5.362 2.926 24 17 yes 2.197 10 19
1 58 LEU QB 105 no 70.0 58.1 0.031 0.053 0.022 8 3 no 0.246 0 0
1 58 LEU QD 60 no 70.0 33.9 1.698 5.008 3.311 13 6 yes 2.385 9 14
1 59 CYS QB 56 no 50.0 73.0 0.036 0.049 0.013 13 3 no 0.639 0 1
1 60 ASP QB 101 no 90.0 91.8 3.439 3.748 0.309 9 8 no 0.954 0 3
1 61 PRO QB 29 no 90.0 93.3 2.800 3.001 0.201 17 6 no 0.239 0 0
1 63 PRO QB 96 no 100.0 99.6 3.239 3.253 0.014 9 4 no 0.231 0 0
1 63 PRO QD 108 no 90.0 69.2 0.027 0.038 0.012 8 4 no 0.227 0 0
1 63 PRO QG 49 yes 100.0 92.9 1.757 1.891 0.134 15 8 no 0.295 0 0
1 64 LEU QB 82 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 64 LEU QD 12 yes 100.0 97.8 14.527 14.858 0.330 24 8 no 0.954 0 4
1 65 ASP QB 81 no 100.0 59.7 3.611 6.053 2.442 10 4 no 0.103 0 0
1 67 GLU QG 67 no 70.0 99.9 0.927 0.928 0.001 11 2 no 0.050 0 0
1 68 VAL QG 6 no 100.0 87.3 6.441 7.376 0.936 31 8 yes 1.933 2 4
1 71 LEU QB 18 no 90.0 85.6 0.041 0.048 0.007 21 2 no 0.553 0 1
1 71 LEU QD 10 yes 80.0 78.8 1.070 1.358 0.288 25 2 yes 1.219 1 3
1 72 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QG 133 no 100.0 98.8 2.235 2.263 0.028 3 0 no 0.210 0 0
1 74 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 GLY QA 57 yes 100.0 83.1 0.200 0.241 0.041 13 4 no 0.210 0 0
1 81 VAL QG 22 no 100.0 99.3 7.251 7.301 0.050 19 4 no 0.174 0 0
1 82 VAL QG 3 no 70.0 0.0 0.000 3.673 3.673 37 9 yes 2.284 11 17
1 83 LYS QB 119 no 60.0 19.7 0.050 0.253 0.203 7 3 no 0.940 0 3
1 83 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 84 GLY QA 132 no 100.0 100.0 0.036 0.036 0.000 3 0 no 0.000 0 0
1 85 HIS QB 34 yes 80.0 30.5 0.178 0.584 0.406 16 5 yes 1.659 1 3
1 86 ARG QB 33 no 100.0 99.9 2.153 2.155 0.002 17 8 no 0.109 0 0
1 86 ARG QD 62 no 100.0 99.8 1.435 1.438 0.003 13 8 no 0.101 0 0
1 86 ARG QG 38 no 70.0 55.9 1.758 3.142 1.384 16 7 yes 1.667 14 14
1 87 LYS QB 131 no 40.0 99.9 0.010 0.010 0.000 3 0 no 0.009 0 0
1 87 LYS QG 89 no 90.0 86.4 0.002 0.002 0.000 9 1 no 0.147 0 0
1 88 GLU QB 88 no 60.0 58.8 0.071 0.120 0.050 9 1 no 0.682 0 1
1 90 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 91 GLU QB 135 no 90.0 96.2 0.010 0.011 0.000 3 1 no 0.151 0 0
1 92 LEU QB 104 no 100.0 98.9 3.088 3.124 0.036 8 2 no 0.260 0 0
1 92 LEU QD 47 no 70.0 73.5 2.233 3.038 0.804 15 6 yes 1.431 2 3
1 93 TYR QB 28 no 50.0 100.0 0.008 0.008 0.000 17 6 no 0.000 0 0
1 94 TYR QB 55 no 80.0 63.3 1.865 2.948 1.082 14 7 no 0.793 0 1
1 95 SER QB 103 no 90.0 98.9 1.228 1.242 0.014 8 2 no 0.192 0 0
1 96 ILE QG 42 no 100.0 100.0 0.001 0.001 0.000 15 3 no 0.252 0 0
1 97 GLU QB 102 no 100.0 70.8 0.458 0.647 0.189 8 2 no 0.980 0 2
1 97 GLU QG 125 no 10.0 99.6 0.238 0.239 0.001 4 0 no 0.076 0 0
1 98 LYS QB 130 yes 100.0 97.8 1.296 1.325 0.029 3 0 no 0.212 0 0
1 98 LYS QG 71 no 80.0 84.4 0.724 0.858 0.134 11 3 no 0.855 0 2
1 99 GLU QB 80 no 50.0 87.7 2.342 2.671 0.328 10 4 yes 0.954 0 5
1 100 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 GLN QB 70 no 100.0 100.0 0.180 0.180 0.000 11 3 no 0.000 0 0
1 101 GLN QE 110 no 100.0 80.8 0.316 0.391 0.075 8 5 no 0.855 0 1
1 101 GLN QG 64 no 100.0 100.0 0.080 0.080 0.000 12 6 no 0.000 0 0
1 102 ARG QB 45 no 60.0 57.7 0.106 0.183 0.077 15 4 no 0.980 0 3
1 102 ARG QG 78 no 100.0 100.0 0.001 0.001 0.000 10 3 no 0.115 0 0
1 103 LYS QG 69 no 20.0 93.1 0.027 0.029 0.002 11 3 no 0.140 0 0
1 104 TRP QB 74 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 105 TYR QB 23 yes 90.0 85.1 2.026 2.381 0.355 18 8 no 0.120 0 0
1 106 LYS QB 48 yes 100.0 100.0 0.110 0.110 0.000 15 8 no 0.003 0 0
1 107 ARG QB 111 no 60.0 19.7 0.180 0.914 0.734 8 6 yes 1.311 2 3
1 108 MET QB 86 yes 100.0 56.2 1.471 2.616 1.146 10 6 no 0.207 0 0
1 108 MET QG 50 no 40.0 85.3 0.044 0.052 0.008 15 9 no 0.166 0 0
1 110 VAL QG 8 no 40.0 33.0 0.924 2.798 1.873 29 7 yes 1.642 7 20
1 111 ILE QG 92 no 50.0 56.5 0.021 0.038 0.016 9 3 no 0.394 0 0
1 112 LEU QB 85 no 90.0 100.0 0.194 0.194 0.000 10 5 no 0.092 0 0
1 112 LEU QD 1 no 80.0 66.2 7.727 11.667 3.940 46 20 yes 1.817 8 11
1 114 LEU QB 142 yes 90.0 85.2 0.376 0.441 0.065 1 0 no 0.800 0 1
1 114 LEU QD 14 no 40.0 1.2 0.032 2.789 2.757 24 9 yes 1.305 7 19
1 115 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 116 GLN QB 54 no 50.0 2.0 0.005 0.268 0.263 14 7 no 0.052 0 0
1 116 GLN QE 75 no 100.0 99.5 9.685 9.731 0.046 11 6 no 0.231 0 0
1 116 GLN QG 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 GLY QA 41 no 100.0 57.0 2.428 4.260 1.832 16 10 yes 1.547 9 10
1 118 ASN QB 20 no 100.0 63.3 4.483 7.083 2.601 20 11 no 0.030 0 0
1 118 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 119 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 119 ARG QG 44 no 100.0 97.7 2.864 2.931 0.067 15 4 no 0.245 0 0
1 120 LEU QB 39 no 70.0 27.0 0.614 2.273 1.659 16 8 no 0.485 0 0
1 120 LEU QD 15 no 100.0 65.9 3.259 4.944 1.685 24 12 yes 1.682 6 9
1 121 ARG QB 61 yes 80.0 55.1 1.765 3.204 1.438 13 8 yes 1.253 1 3
1 122 GLU QB 140 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 GLU QG 90 yes 100.0 99.1 2.668 2.694 0.025 9 2 no 0.193 0 0
1 123 GLN QB 27 no 100.0 100.0 0.173 0.173 0.000 17 6 no 0.000 0 0
1 123 GLN QE 76 no 40.0 99.9 0.077 0.077 0.000 11 7 no 0.019 0 0
1 123 GLN QG 53 yes 100.0 99.3 1.922 1.936 0.014 14 7 no 0.214 0 0
1 124 TYR QB 68 yes 90.0 70.9 0.341 0.480 0.140 11 3 no 0.838 0 2
1 125 GLY QA 73 no 100.0 95.4 3.635 3.809 0.174 11 4 no 0.429 0 0
1 126 LEU QB 32 no 100.0 75.2 2.286 3.038 0.752 17 8 no 0.956 0 4
1 126 LEU QD 9 no 90.0 78.1 12.309 15.761 3.453 27 11 yes 2.574 8 13
1 127 GLY QA 115 no 100.0 100.0 1.332 1.332 0.000 7 0 no 0.045 0 0
1 128 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 129 TYR QB 65 no 20.0 86.2 0.231 0.268 0.037 11 1 no 0.524 0 1
1 130 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
stop_
save_
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