NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
388850 |
1n6u   |
5049 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n6u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 161
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.6
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.6
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 3.612
_Stereo_assign_list.Total_e_high_states 41.068
_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 9 ASP QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 SER QB 160 no 22.7 56.9 0.007 0.012 0.005 1 0 no 0.148 0 0
1 12 CYS QB 146 no 100.0 24.4 0.032 0.130 0.098 2 0 no 0.335 0 0
1 14 PHE QB 50 no 100.0 9.3 0.000 0.002 0.001 6 0 no 0.108 0 0
1 15 LYS QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 16 ILE QG 144 no 9.1 82.7 0.028 0.033 0.006 2 0 no 0.125 0 0
1 17 SER QB 49 no 18.2 58.3 0.007 0.011 0.005 6 0 no 0.104 0 0
1 18 LEU QB 143 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.095 0 0
1 18 LEU QD 90 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.151 0 0
1 19 ARG QB 142 no 9.1 96.5 0.002 0.002 0.000 2 0 no 0.044 0 0
1 21 PHE QB 89 no 100.0 72.4 0.051 0.071 0.020 4 0 no 0.193 0 0
1 23 SER QB 32 no 100.0 49.2 0.037 0.075 0.038 8 0 no 0.162 0 0
1 25 LEU QB 8 no 100.0 95.6 1.149 1.201 0.053 13 4 no 0.196 0 0
1 25 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.049 0 0
1 26 SER QB 88 no 100.0 87.9 0.394 0.448 0.054 4 0 no 0.248 0 0
1 27 TRP QB 141 no 95.5 99.0 0.011 0.012 0.000 2 0 no 0.035 0 0
1 28 GLU QB 63 no 100.0 99.5 2.004 2.014 0.010 5 0 no 0.127 0 0
1 29 LEU QB 159 no 100.0 100.0 1.263 1.263 0.000 1 0 no 0.040 0 0
1 29 LEU QD 25 no 63.6 79.7 0.089 0.111 0.023 9 0 no 0.218 0 0
1 33 SER QB 158 no 4.5 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 38 HIS QB 24 no 81.8 37.4 0.015 0.039 0.025 9 0 no 0.178 0 0
1 39 TYR QB 23 no 100.0 76.6 0.045 0.059 0.014 10 4 no 0.241 0 0
1 41 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 11 10 no 0.058 0 0
1 41 LEU QD 161 no 86.4 99.9 0.026 0.026 0.000 1 1 no 0.016 0 0
1 42 LEU QD 157 no 100.0 95.6 0.707 0.739 0.033 1 0 no 0.257 0 0
1 43 TYR QB 18 no 100.0 90.7 0.266 0.293 0.027 10 0 no 0.201 0 0
1 46 MET QB 37 no 45.5 97.2 0.362 0.372 0.010 7 3 no 0.125 0 0
1 48 LYS QB 94 no 95.5 95.3 0.040 0.042 0.002 4 4 no 0.046 0 0
1 49 PRO QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 49 PRO QD 48 no 50.0 51.2 0.006 0.011 0.006 6 0 no 0.121 0 0
1 50 GLU QB 139 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.063 0 0
1 51 ASP QB 34 no 100.0 99.8 0.868 0.870 0.002 8 4 no 0.046 0 0
1 52 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 53 LYS QB 138 no 100.0 0.0 0.000 0.031 0.031 2 0 no 0.243 0 0
1 54 VAL QG 98 no 86.4 30.8 0.001 0.003 0.002 3 0 no 0.217 0 0
1 57 ASN QB 156 no 100.0 99.8 0.363 0.363 0.001 1 0 no 0.105 0 0
1 58 CYS QB 13 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.058 0 0
1 60 ASN QB 86 no 36.4 66.1 0.006 0.009 0.003 4 0 no 0.101 0 0
1 64 SER QB 47 no 90.9 42.0 0.020 0.047 0.027 6 0 no 0.196 0 0
1 65 PHE QB 137 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.130 0 0
1 66 CYS QB 22 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.118 0 0
1 67 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.048 0 0
1 68 LEU QD 27 no 100.0 99.8 0.173 0.174 0.000 9 6 no 0.050 0 0
1 70 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 72 TRP QB 59 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.084 0 0
1 74 SER QB 28 no 86.4 0.0 0.000 0.001 0.001 9 8 no 0.038 0 0
1 76 HIS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.035 0 0
1 77 GLU QG 93 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.038 0 0
1 79 TYR QB 134 no 100.0 99.9 0.029 0.029 0.000 2 0 no 0.245 0 0
1 79 TYR QE 155 no 22.7 100.0 0.018 0.018 0.000 1 0 no 0.000 0 0
1 80 VAL QG 7 no 100.0 99.7 4.843 4.857 0.014 13 3 no 0.129 0 0
1 82 VAL QG 154 no 100.0 100.0 0.042 0.042 0.000 1 0 no 0.000 0 0
1 83 LEU QD 1 no 100.0 99.2 9.767 9.847 0.080 26 7 no 0.230 0 0
1 84 GLU QB 9 no 95.5 22.2 0.034 0.152 0.118 12 0 no 0.379 0 0
1 84 GLU QG 45 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.050 0 0
1 85 GLY QA 44 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.265 0 0
1 87 SER QB 133 no 45.5 99.4 0.043 0.044 0.000 2 0 no 0.055 0 0
1 89 ASN QB 153 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 LEU QB 62 no 100.0 90.1 0.670 0.744 0.074 5 0 no 0.297 0 0
1 92 LEU QD 85 no 100.0 100.0 0.070 0.070 0.000 4 0 no 0.000 0 0
1 93 PHE QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 SER QB 131 no 0.0 0.0 0.000 0.018 0.018 2 0 no 0.181 0 0
1 95 CYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 96 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 97 HIS QB 84 no 22.7 95.9 0.012 0.012 0.001 4 0 no 0.076 0 0
1 98 ASN QB 43 no 13.6 46.7 0.000 0.000 0.000 6 0 no 0.036 0 0
1 99 PHE QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 TRP QB 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.069 0 0
1 101 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 101 LEU QD 6 no 100.0 0.0 0.000 0.013 0.013 14 4 no 0.132 0 0
1 104 ASP QB 82 no 95.5 99.7 0.057 0.057 0.000 4 0 no 0.033 0 0
1 107 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 110 PRO QB 127 no 36.4 40.5 0.004 0.009 0.005 2 0 no 0.120 0 0
1 111 GLU QB 80 no 31.8 14.9 0.003 0.020 0.017 4 0 no 0.252 0 0
1 111 GLU QG 36 no 81.8 99.7 0.823 0.825 0.002 7 2 no 0.095 0 0
1 112 PHE QB 17 no 100.0 82.4 0.028 0.034 0.006 10 0 no 0.183 0 0
1 113 GLU QB 126 no 59.1 100.0 0.169 0.169 0.000 2 0 no 0.011 0 0
1 114 ILE QG 125 no 63.6 37.3 0.022 0.060 0.038 2 0 no 0.306 0 0
1 115 VAL QG 57 no 100.0 96.0 0.010 0.011 0.000 6 4 no 0.176 0 0
1 116 GLY QA 4 no 4.5 22.3 0.006 0.029 0.023 14 0 no 0.199 0 0
1 120 HIS QB 31 no 90.9 97.8 0.071 0.072 0.002 8 0 no 0.066 0 0
1 121 ILE QG 124 no 100.0 63.4 0.001 0.001 0.000 2 0 no 0.134 0 0
1 122 ASN QB 3 no 100.0 97.2 0.131 0.135 0.004 16 4 no 0.083 0 0
1 123 VAL QG 79 no 95.5 72.5 0.027 0.037 0.010 4 0 no 0.255 0 0
1 124 MET QG 12 no 95.5 68.3 0.240 0.352 0.111 12 4 no 0.315 0 0
1 125 VAL QG 78 no 100.0 86.6 0.240 0.277 0.037 4 0 no 0.198 0 0
1 126 LYS QB 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
1 127 PHE QB 77 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.456 0 0
1 127 PHE QD 152 yes 77.3 76.6 5.675 7.406 1.732 1 0 yes 3.144 5 5
1 128 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 128 PRO QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 SER QB 151 no 100.0 99.9 0.191 0.191 0.000 1 0 no 0.041 0 0
1 132 GLU QB 21 no 31.8 71.3 0.109 0.153 0.044 10 4 no 0.273 0 0
1 135 LEU QD 56 no 100.0 94.9 0.265 0.280 0.014 6 4 no 0.199 0 0
1 136 GLN QB 122 no 72.7 96.3 0.096 0.100 0.004 2 0 no 0.129 0 0
1 136 GLN QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 137 PHE QB 55 no 68.2 99.6 1.689 1.696 0.007 6 4 no 0.127 0 0
1 139 LEU QB 76 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.299 0 0
1 139 LEU QD 5 no 100.0 98.5 1.095 1.112 0.016 14 4 no 0.261 0 0
1 140 SER QB 95 no 13.6 96.0 0.044 0.045 0.002 3 0 no 0.183 0 0
1 141 LEU QB 75 no 68.2 84.2 0.019 0.023 0.004 4 0 no 0.092 0 0
1 143 ILE QG 26 no 100.0 93.1 0.345 0.371 0.026 9 4 no 0.222 0 0
1 144 GLU QB 11 no 100.0 84.2 0.303 0.359 0.057 12 4 no 0.264 0 0
1 144 GLU QG 61 no 27.3 98.3 0.226 0.230 0.004 5 0 no 0.128 0 0
1 145 GLU QB 35 no 18.2 87.2 0.113 0.130 0.017 7 0 no 0.214 0 0
1 145 GLU QG 74 no 36.4 89.4 0.027 0.030 0.003 4 0 no 0.099 0 0
1 146 GLN QB 20 no 72.7 41.8 0.031 0.075 0.044 10 4 no 0.228 0 0
1 148 GLU QB 120 no 18.2 90.4 0.005 0.005 0.001 2 0 no 0.060 0 0
1 148 GLU QG 150 no 68.2 99.6 0.126 0.126 0.000 1 0 no 0.052 0 0
1 149 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 ILE QG 118 no 59.1 99.3 0.005 0.005 0.000 2 0 no 0.027 0 0
1 154 HIS QB 30 no 90.9 47.0 0.006 0.013 0.007 8 0 no 0.153 0 0
1 155 LYS QB 117 no 95.5 87.1 0.030 0.034 0.004 2 0 no 0.101 0 0
1 156 PRO QB 73 no 77.3 100.0 0.410 0.410 0.000 4 0 no 0.052 0 0
1 156 PRO QD 10 no 100.0 0.0 0.000 0.024 0.024 12 4 no 0.222 0 0
1 157 GLU QG 116 no 59.1 100.0 0.171 0.171 0.000 2 0 no 0.000 0 0
1 158 ILE QG 115 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 160 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 162 MET QG 72 no 54.5 99.9 0.093 0.093 0.000 4 0 no 0.032 0 0
1 164 GLY QA 71 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.136 0 0
1 165 ASN QB 33 no 77.3 58.1 0.015 0.027 0.011 8 4 no 0.130 0 0
1 166 PHE QB 60 no 100.0 100.0 0.007 0.007 0.000 5 0 no 0.123 0 0
1 168 TYR QB 70 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.110 0 0
1 170 ILE QG 113 no 13.6 99.1 0.029 0.030 0.000 2 0 no 0.056 0 0
1 171 ASP QB 69 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.083 0 0
1 172 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 173 LEU QB 149 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.037 0 0
1 173 LEU QD 2 no 54.5 92.7 0.035 0.038 0.003 19 0 no 0.076 0 0
1 175 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 176 ASN QB 40 no 18.2 62.1 0.022 0.036 0.013 6 0 no 0.168 0 0
1 178 ASN QB 39 no 100.0 84.5 0.113 0.133 0.021 6 0 no 0.235 0 0
1 179 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 180 CYS QB 14 no 90.9 62.6 0.087 0.139 0.052 12 8 no 0.386 0 0
1 181 VAL QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 182 SER QB 19 no 50.0 92.3 0.166 0.180 0.014 10 4 no 0.161 0 0
1 183 VAL QG 29 no 100.0 98.1 0.268 0.274 0.005 8 0 no 0.144 0 0
1 184 TYR QB 108 no 95.5 81.6 0.019 0.024 0.004 2 0 no 0.107 0 0
1 185 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 186 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 186 GLU QG 68 no 27.3 91.9 0.007 0.007 0.001 4 0 no 0.059 0 0
1 189 ASP QB 67 no 4.5 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 193 VAL QG 54 no 100.0 65.5 0.040 0.060 0.021 6 4 no 0.141 0 0
1 195 LYS QB 53 no 90.9 0.0 0.000 0.013 0.013 6 4 no 0.118 0 0
1 195 LYS QE 66 no 50.0 98.2 0.017 0.017 0.000 4 0 no 0.058 0 0
1 195 LYS QG 105 no 100.0 91.9 0.028 0.031 0.003 2 0 no 0.109 0 0
1 196 SER QB 52 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.125 0 0
1 197 PRO QB 104 no 90.9 92.2 0.077 0.084 0.007 2 0 no 0.173 0 0
1 197 PRO QD 51 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.125 0 0
1 198 LEU QB 92 no 100.0 0.0 0.000 0.041 0.041 4 4 no 0.386 0 0
1 198 LEU QD 38 no 100.0 0.0 0.000 0.044 0.044 6 0 no 0.357 0 0
1 199 LYS QD 103 no 36.4 88.9 0.007 0.008 0.001 2 0 no 0.102 0 0
1 199 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 202 LEU QB 101 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.105 0 0
1 202 LEU QD 16 no 86.4 40.0 0.035 0.088 0.053 10 0 no 0.198 0 0
1 204 PRO QD 65 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.269 0 0
1 204 PRO QG 64 no 68.2 32.9 0.018 0.054 0.036 4 0 no 0.306 0 0
1 205 PRO QB 100 no 100.0 65.4 0.053 0.080 0.028 2 0 no 0.428 0 0
1 206 GLY QA 99 no 0.0 0.0 0.000 0.021 0.021 2 0 no 0.180 0 0
stop_
save_
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