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 |
|
|
625378 |
5n7y   |
34102 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5n7y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.612
_Stereo_assign_list.Total_e_high_states 52.329
_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 2 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 2 MET QG 129 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 3 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QG 133 no 30.0 1.9 0.000 0.007 0.007 2 0 no 0.299 0 0
1 6 VAL QG 96 no 80.0 14.1 0.001 0.004 0.004 7 0 no 0.101 0 0
1 7 LYS QB 102 no 90.0 69.2 0.007 0.010 0.003 7 4 no 0.111 0 0
1 7 LYS QD 126 no 80.0 75.1 0.003 0.004 0.001 4 3 no 0.084 0 0
1 7 LYS QE 125 no 85.0 72.9 0.003 0.004 0.001 4 3 no 0.084 0 0
1 7 LYS QG 82 no 80.0 75.2 0.004 0.006 0.001 10 8 no 0.111 0 0
1 8 LEU QB 78 no 70.0 30.2 0.005 0.018 0.012 10 5 no 0.143 0 0
1 8 LEU QD 77 no 95.0 84.2 0.028 0.033 0.005 10 5 no 0.142 0 0
1 9 ASN QB 28 no 100.0 95.8 0.076 0.080 0.003 23 14 no 0.407 0 0
1 9 ASN QD 116 no 90.0 100.0 0.019 0.019 0.000 5 5 no 0.000 0 0
1 10 HIS QB 46 no 100.0 97.6 0.046 0.048 0.001 19 4 no 0.427 0 0
1 12 CYS QB 14 no 40.0 36.4 0.003 0.009 0.006 30 4 no 0.342 0 0
1 13 VAL QG 8 no 95.0 88.9 0.057 0.064 0.007 32 5 no 0.433 0 0
1 14 ILE QG 52 no 65.0 0.1 0.000 0.017 0.017 18 1 no 0.155 0 0
1 15 CYS QB 60 no 95.0 68.0 0.031 0.046 0.015 15 0 no 0.508 0 1
1 16 ASP QB 72 no 55.0 13.6 0.005 0.038 0.033 11 1 no 0.267 0 0
1 17 GLN QB 26 no 75.0 15.6 0.001 0.004 0.003 23 11 no 0.171 0 0
1 17 GLN QE 110 no 75.0 60.3 0.008 0.013 0.005 6 5 no 0.267 0 0
1 17 GLN QG 44 no 25.0 72.8 0.006 0.009 0.002 20 15 no 0.256 0 0
1 18 GLU QB 40 no 70.0 5.1 0.000 0.004 0.004 20 8 no 0.073 0 0
1 18 GLU QG 38 no 45.0 62.0 0.027 0.043 0.016 20 7 no 0.391 0 0
1 19 LYS QB 22 no 55.0 14.5 0.007 0.050 0.043 26 14 no 0.287 0 0
1 19 LYS QD 10 no 95.0 74.0 0.031 0.042 0.011 32 20 no 0.342 0 0
1 19 LYS QE 62 no 10.0 41.4 0.002 0.004 0.002 14 13 no 0.077 0 0
1 19 LYS QG 6 no 90.0 88.2 0.016 0.018 0.002 40 25 no 0.342 0 0
1 20 ASN QB 120 no 25.0 56.8 0.009 0.015 0.006 4 0 no 0.414 0 0
1 21 ARG QB 80 no 100.0 99.7 0.152 0.153 0.001 10 6 no 0.063 0 0
1 21 ARG QD 109 no 100.0 99.9 0.284 0.284 0.000 6 5 no 0.058 0 0
1 21 ARG QG 122 no 100.0 93.2 0.043 0.046 0.003 4 2 no 0.089 0 0
1 22 GLY QA 12 no 100.0 90.7 0.062 0.069 0.006 31 11 no 0.441 0 0
1 23 ILE QG 59 no 100.0 100.0 0.070 0.070 0.000 15 0 no 0.246 0 0
1 24 HIS QB 106 no 80.0 77.4 0.011 0.014 0.003 6 2 no 0.133 0 0
1 25 LEU QB 54 no 100.0 96.9 0.068 0.070 0.002 17 6 no 0.294 0 0
1 25 LEU QD 2 no 65.0 52.6 0.039 0.075 0.035 67 30 no 0.334 0 0
1 26 TYR QB 68 no 100.0 46.4 0.009 0.019 0.010 12 0 no 0.144 0 0
1 28 LYS QB 48 no 80.0 89.0 0.010 0.011 0.001 19 8 no 0.113 0 0
1 28 LYS QD 95 yes 100.0 99.3 0.262 0.263 0.002 7 0 no 0.149 0 0
1 28 LYS QE 140 no 90.0 79.0 0.004 0.005 0.001 1 1 no 0.231 0 0
1 28 LYS QG 30 no 90.0 88.4 0.015 0.017 0.002 22 4 no 0.067 0 0
1 29 PHE QB 64 yes 75.0 89.0 0.118 0.132 0.015 13 2 no 0.281 0 0
1 30 ILE QG 56 no 60.0 89.9 0.061 0.068 0.007 16 2 no 0.493 0 0
1 31 CYS QB 16 no 85.0 59.7 0.011 0.018 0.007 30 14 no 0.389 0 0
1 32 LEU QB 32 no 100.0 35.9 0.061 0.170 0.109 22 12 no 0.676 0 1
1 32 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 19 10 no 0.000 0 0
1 33 ASP QB 98 no 100.0 71.1 0.039 0.055 0.016 7 1 no 0.516 0 1
1 34 CYS QB 36 no 100.0 83.2 0.040 0.048 0.008 21 1 no 0.354 0 0
1 35 GLU QB 20 no 100.0 96.5 0.040 0.042 0.001 26 12 no 0.374 0 0
1 35 GLU QG 18 no 95.0 93.8 0.025 0.027 0.002 26 11 no 0.230 0 0
1 36 ARG QB 112 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.001 0 0
1 36 ARG QD 88 no 25.0 57.3 0.004 0.006 0.003 8 4 no 0.143 0 0
1 36 ARG QG 86 no 30.0 46.0 0.003 0.007 0.004 8 3 no 0.175 0 0
1 37 LYS QB 24 no 50.0 55.1 0.037 0.068 0.030 24 14 no 0.184 0 0
1 37 LYS QD 66 no 90.0 79.9 0.254 0.317 0.064 13 7 no 0.575 0 1
1 37 LYS QE 74 no 50.0 47.3 0.002 0.004 0.002 11 6 no 0.110 0 0
1 37 LYS QG 42 no 85.0 53.9 0.216 0.400 0.184 20 14 no 0.676 0 2
1 38 VAL QG 4 no 100.0 99.9 22.727 22.759 0.032 45 7 no 0.176 0 0
1 39 ILE QG 35 no 75.0 42.2 0.008 0.019 0.011 21 1 no 0.161 0 0
1 40 SER QB 119 no 100.0 100.0 0.007 0.007 0.000 4 0 no 0.187 0 0
1 42 SER QB 84 no 95.0 87.5 0.018 0.021 0.003 8 1 no 0.227 0 0
1 44 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 ASP QB 100 no 100.0 75.6 0.000 0.000 0.000 7 2 no 0.060 0 0
1 46 PRO QB 104 no 100.0 99.6 0.129 0.130 0.000 7 5 no 0.070 0 0
1 46 PRO QD 70 no 75.0 19.7 0.002 0.012 0.010 12 8 no 0.178 0 0
1 46 PRO QG 114 no 100.0 87.8 0.126 0.143 0.017 5 3 no 0.269 0 0
1 47 ASP QB 94 no 80.0 79.6 0.008 0.010 0.002 7 0 no 0.427 0 0
1 48 TYR QB 93 no 70.0 86.5 0.006 0.007 0.001 7 0 no 0.187 0 0
2 2 MET QB 128 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 2 MET QG 127 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 3 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 GLU QG 131 no 30.0 1.1 0.000 0.007 0.007 2 0 no 0.300 0 0
2 6 VAL QG 92 no 80.0 15.0 0.001 0.004 0.004 7 0 no 0.099 0 0
2 7 LYS QB 101 no 90.0 70.8 0.007 0.010 0.003 7 4 no 0.110 0 0
2 7 LYS QD 124 no 80.0 76.8 0.003 0.004 0.001 4 3 no 0.083 0 0
2 7 LYS QE 123 no 85.0 75.1 0.003 0.004 0.001 4 3 no 0.083 0 0
2 7 LYS QG 81 no 80.0 71.1 0.004 0.006 0.002 10 8 no 0.110 0 0
2 8 LEU QB 76 no 70.0 29.7 0.005 0.017 0.012 10 5 no 0.145 0 0
2 8 LEU QD 75 no 95.0 84.2 0.027 0.033 0.005 10 5 no 0.142 0 0
2 9 ASN QB 27 no 100.0 95.9 0.077 0.080 0.003 23 14 no 0.406 0 0
2 9 ASN QD 115 no 90.0 100.0 0.019 0.019 0.000 5 5 no 0.000 0 0
2 10 HIS QB 45 no 100.0 97.6 0.047 0.048 0.001 19 4 no 0.425 0 0
2 12 CYS QB 13 no 40.0 35.3 0.003 0.009 0.006 30 4 no 0.339 0 0
2 13 VAL QG 7 no 95.0 88.6 0.056 0.063 0.007 32 5 no 0.428 0 0
2 14 ILE QG 51 no 65.0 3.1 0.001 0.019 0.018 18 1 no 0.157 0 0
2 15 CYS QB 58 no 95.0 73.5 0.039 0.053 0.014 15 0 no 0.513 0 1
2 16 ASP QB 71 no 55.0 11.3 0.004 0.037 0.033 11 1 no 0.270 0 0
2 17 GLN QB 25 no 75.0 15.4 0.001 0.004 0.003 23 11 no 0.171 0 0
2 17 GLN QE 108 no 65.0 60.4 0.008 0.013 0.005 6 5 no 0.270 0 0
2 17 GLN QG 43 no 25.0 72.5 0.006 0.009 0.002 20 15 no 0.256 0 0
2 18 GLU QB 39 no 70.0 6.2 0.000 0.004 0.004 20 8 no 0.072 0 0
2 18 GLU QG 37 no 45.0 63.7 0.028 0.043 0.016 20 7 no 0.387 0 0
2 19 LYS QB 21 no 55.0 14.8 0.007 0.050 0.043 26 14 no 0.289 0 0
2 19 LYS QD 9 no 95.0 74.6 0.031 0.042 0.011 32 20 no 0.339 0 0
2 19 LYS QE 61 no 15.0 41.8 0.002 0.004 0.002 14 13 no 0.074 0 0
2 19 LYS QG 5 no 90.0 88.3 0.016 0.018 0.002 40 25 no 0.339 0 0
2 20 ASN QB 118 no 25.0 53.5 0.007 0.014 0.006 4 0 no 0.414 0 0
2 21 ARG QB 79 no 100.0 99.8 0.189 0.189 0.000 10 6 no 0.055 0 0
2 21 ARG QD 107 no 100.0 99.9 0.236 0.236 0.000 6 5 no 0.055 0 0
2 21 ARG QG 121 no 100.0 95.1 0.052 0.055 0.003 4 2 no 0.087 0 0
2 22 GLY QA 11 no 95.0 90.5 0.062 0.069 0.006 31 11 no 0.440 0 0
2 23 ILE QG 57 no 100.0 100.0 0.069 0.069 0.000 15 0 no 0.246 0 0
2 24 HIS QB 105 no 80.0 77.3 0.011 0.014 0.003 6 2 no 0.135 0 0
2 25 LEU QB 53 no 100.0 96.9 0.067 0.070 0.002 17 6 no 0.295 0 0
2 25 LEU QD 1 no 65.0 54.6 0.040 0.073 0.033 67 30 no 0.335 0 0
2 26 TYR QB 67 no 100.0 46.2 0.009 0.019 0.010 12 0 no 0.144 0 0
2 28 LYS QB 47 no 80.0 88.8 0.010 0.011 0.001 19 8 no 0.115 0 0
2 28 LYS QD 91 yes 100.0 99.3 0.262 0.264 0.002 7 0 no 0.152 0 0
2 28 LYS QE 139 no 90.0 79.4 0.004 0.005 0.001 1 1 no 0.233 0 0
2 28 LYS QG 29 no 90.0 87.0 0.015 0.017 0.002 22 4 no 0.075 0 0
2 29 PHE QB 63 yes 75.0 89.0 0.118 0.133 0.015 13 2 no 0.282 0 0
2 30 ILE QG 55 no 60.0 90.1 0.062 0.069 0.007 16 2 no 0.494 0 0
2 31 CYS QB 15 no 85.0 59.4 0.011 0.018 0.007 30 14 no 0.388 0 0
2 32 LEU QB 31 no 100.0 35.9 0.060 0.167 0.107 22 12 no 0.674 0 1
2 32 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 19 10 no 0.000 0 0
2 33 ASP QB 97 no 100.0 71.4 0.040 0.056 0.016 7 1 no 0.517 0 1
2 34 CYS QB 34 no 100.0 83.4 0.040 0.048 0.008 21 1 no 0.354 0 0
2 35 GLU QB 19 no 100.0 96.4 0.037 0.038 0.001 26 12 no 0.364 0 0
2 35 GLU QG 17 no 95.0 93.7 0.024 0.026 0.002 26 11 no 0.230 0 0
2 36 ARG QB 111 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.001 0 0
2 36 ARG QD 87 no 25.0 60.7 0.004 0.007 0.003 8 4 no 0.144 0 0
2 36 ARG QG 85 no 30.0 37.4 0.002 0.006 0.004 8 3 no 0.174 0 0
2 37 LYS QB 23 no 50.0 52.1 0.033 0.064 0.031 24 14 no 0.186 0 0
2 37 LYS QD 65 no 90.0 79.3 0.247 0.312 0.065 13 7 no 0.578 0 1
2 37 LYS QE 73 no 50.0 46.1 0.002 0.004 0.002 11 6 no 0.112 0 0
2 37 LYS QG 41 no 85.0 55.3 0.223 0.404 0.181 20 14 no 0.674 0 2
2 38 VAL QG 3 no 100.0 99.9 22.728 22.760 0.032 45 7 no 0.178 0 0
2 39 ILE QG 33 no 75.0 41.6 0.008 0.019 0.011 21 1 no 0.163 0 0
2 40 SER QB 117 no 100.0 100.0 0.007 0.007 0.000 4 0 no 0.189 0 0
2 42 SER QB 83 no 95.0 88.4 0.019 0.021 0.002 8 1 no 0.228 0 0
2 44 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 45 ASP QB 99 no 100.0 77.6 0.000 0.000 0.000 7 2 no 0.057 0 0
2 46 PRO QB 103 no 100.0 99.4 0.130 0.130 0.001 7 5 no 0.083 0 0
2 46 PRO QD 69 no 55.0 15.5 0.002 0.012 0.010 12 8 no 0.179 0 0
2 46 PRO QG 113 no 100.0 84.8 0.115 0.135 0.021 5 3 no 0.387 0 0
2 47 ASP QB 90 no 80.0 78.5 0.008 0.010 0.002 7 0 no 0.426 0 0
2 48 TYR QB 89 no 70.0 87.1 0.007 0.008 0.001 7 0 no 0.186 0 0
stop_
save_
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