NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
463368 |
2kg4   |
15855 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kg4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 174
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 1.7
_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 5.828
_Stereo_assign_list.Total_e_high_states 159.285
_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 3 LEU QB 170 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 GLU QB 169 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLU QB 168 no 95.0 98.4 0.638 0.648 0.010 1 0 no 0.168 0 0
1 5 GLU QG 167 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 PHE QB 90 no 65.0 46.0 0.083 0.181 0.098 3 3 no 0.501 0 1
1 6 PHE QD 89 yes 100.0 99.5 0.911 0.916 0.005 3 2 no 0.119 0 0
1 6 PHE QE 174 no 100.0 99.8 0.092 0.093 0.000 1 1 no 0.501 0 1
1 7 SER QB 166 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 GLY QA 82 no 50.0 97.8 0.062 0.064 0.001 3 0 no 0.128 0 0
1 10 GLU QB 165 no 70.0 100.0 0.134 0.134 0.000 1 0 no 0.007 0 0
1 10 GLU QG 164 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 GLN QB 163 no 85.0 99.6 0.212 0.213 0.001 1 0 no 0.122 0 0
1 11 GLN QG 162 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 14 GLU QB 161 no 85.0 99.9 0.457 0.457 0.001 1 0 no 0.093 0 0
1 17 ASP QB 34 no 100.0 99.5 0.757 0.761 0.004 5 0 no 0.092 0 0
1 18 LYS QB 127 no 30.0 100.0 0.027 0.027 0.000 2 0 no 0.000 0 0
1 18 LYS QG 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 VAL QG 3 no 100.0 39.8 3.304 8.302 4.998 17 8 no 0.164 0 0
1 20 GLY QA 39 no 100.0 0.0 0.000 0.001 0.001 5 2 no 0.080 0 0
1 21 ASP QB 19 no 100.0 0.0 0.000 0.038 0.038 6 0 no 0.239 0 0
1 23 LEU QB 60 no 100.0 100.0 0.001 0.001 0.000 4 2 no 0.080 0 0
1 23 LEU QD 20 no 90.0 99.5 0.458 0.460 0.002 6 2 no 0.122 0 0
1 24 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 GLU QG 126 no 50.0 99.2 0.314 0.317 0.003 2 0 no 0.124 0 0
1 25 GLU QB 125 no 75.0 100.0 0.030 0.030 0.000 2 0 no 0.000 0 0
1 25 GLU QG 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 VAL QG 18 no 100.0 99.8 3.904 3.912 0.008 6 0 no 0.137 0 0
1 27 LEU QB 124 no 40.0 100.0 0.008 0.008 0.000 2 0 no 0.000 0 0
1 27 LEU QD 17 no 30.0 98.4 0.022 0.023 0.000 6 0 no 0.050 0 0
1 28 SER QB 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 LYS QB 33 no 65.0 88.0 0.042 0.048 0.006 5 0 no 0.103 0 0
1 29 LYS QG 156 no 60.0 97.2 0.033 0.034 0.001 1 0 no 0.082 0 0
1 31 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QD 32 no 100.0 100.0 3.055 3.055 0.000 5 0 no 0.057 0 0
1 32 SER QB 122 no 30.0 100.0 0.299 0.299 0.000 2 0 no 0.024 0 0
1 33 GLN QB 58 no 55.0 55.4 0.051 0.092 0.041 4 0 no 0.308 0 0
1 33 GLN QE 121 no 100.0 99.8 1.764 1.767 0.003 2 0 no 0.116 0 0
1 33 GLN QG 81 no 90.0 99.4 0.233 0.234 0.002 3 0 no 0.163 0 0
1 34 ARG QG 155 no 30.0 99.4 0.267 0.269 0.002 1 0 no 0.131 0 0
1 38 VAL QG 31 no 100.0 99.9 1.592 1.593 0.001 5 0 no 0.094 0 0
1 39 GLY QA 120 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 40 VAL QG 5 no 95.0 99.6 2.260 2.268 0.008 11 6 no 0.262 0 0
1 41 TYR QB 173 no 100.0 99.5 1.845 1.854 0.008 1 1 no 0.199 0 0
1 41 TYR QD 119 no 20.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 42 GLU QB 118 no 95.0 99.1 0.588 0.593 0.005 2 0 no 0.143 0 0
1 45 LYS QB 57 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.173 0 0
1 46 LEU QB 154 no 90.0 7.4 0.001 0.011 0.011 1 0 no 0.204 0 0
1 46 LEU QD 87 no 100.0 99.8 2.834 2.840 0.006 3 1 no 0.158 0 0
1 48 ASN QB 56 no 85.0 99.1 0.948 0.956 0.008 4 0 no 0.157 0 0
1 51 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASP QB 80 no 95.0 79.3 0.026 0.032 0.007 3 0 no 0.108 0 0
1 53 ASN QB 79 no 100.0 100.0 0.432 0.432 0.000 3 0 no 0.000 0 0
1 54 VAL QG 30 no 65.0 99.5 1.233 1.239 0.007 5 0 no 0.140 0 0
1 55 VAL QG 117 no 100.0 99.9 0.360 0.360 0.000 2 0 no 0.087 0 0
1 56 LEU QB 116 no 100.0 98.7 1.560 1.581 0.021 2 0 no 0.218 0 0
1 56 LEU QD 16 no 35.0 99.2 0.315 0.318 0.002 6 0 no 0.142 0 0
1 57 CYS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 114 no 95.0 99.9 2.011 2.014 0.002 2 0 no 0.139 0 0
1 58 LEU QD 29 no 100.0 99.7 1.643 1.648 0.004 5 0 no 0.224 0 0
1 59 LEU QB 172 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.009 0 0
1 59 LEU QD 2 no 100.0 99.1 1.524 1.538 0.014 18 7 no 0.158 0 0
1 62 ASP QB 54 no 100.0 99.7 0.324 0.325 0.001 4 0 no 0.077 0 0
1 63 GLU QB 53 no 60.0 99.2 0.053 0.054 0.000 4 0 no 0.063 0 0
1 63 GLU QG 153 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 ASP QB 78 no 100.0 98.9 0.294 0.297 0.003 3 0 no 0.125 0 0
1 66 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QD 152 no 75.0 99.9 0.636 0.637 0.001 1 0 no 0.073 0 0
1 68 ASP QB 28 no 100.0 0.0 0.000 0.003 0.003 5 0 no 0.246 0 0
1 69 VAL QG 27 no 35.0 29.4 0.003 0.011 0.008 5 0 no 0.206 0 0
1 71 LEU QD 1 no 100.0 99.7 7.236 7.260 0.025 22 9 no 0.199 0 0
1 72 GLN QG 86 no 95.0 99.3 1.407 1.417 0.010 3 1 no 0.186 0 0
1 74 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 75 PHE QB 21 no 100.0 95.7 0.215 0.225 0.010 6 3 no 0.262 0 0
1 75 PHE QD 6 no 100.0 99.9 16.342 16.366 0.024 9 6 no 0.207 0 0
1 75 PHE QE 10 no 100.0 100.0 11.113 11.116 0.003 8 4 no 0.113 0 0
1 77 LEU QD 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 ILE QG 112 no 25.0 98.9 0.127 0.129 0.001 2 0 no 0.103 0 0
1 79 GLN QB 111 no 25.0 99.8 0.163 0.163 0.000 2 0 no 0.044 0 0
1 79 GLN QG 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 PHE QB 84 no 100.0 97.3 0.244 0.250 0.007 3 1 no 0.148 0 0
1 81 PHE QD 38 no 100.0 99.9 7.454 7.461 0.007 5 1 no 0.148 0 0
1 81 PHE QE 52 no 100.0 99.5 7.954 7.995 0.041 4 0 no 0.662 0 1
1 82 CYS QB 26 no 80.0 93.7 0.043 0.046 0.003 5 0 no 0.129 0 0
1 83 CYS QB 25 no 100.0 97.9 1.027 1.049 0.022 5 0 no 0.189 0 0
1 84 GLU QB 110 no 5.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 84 GLU QG 109 no 100.0 98.7 1.278 1.295 0.017 2 0 no 0.228 0 0
1 85 ASN QB 108 no 20.0 98.9 0.146 0.148 0.002 2 0 no 0.128 0 0
1 86 ASP QB 51 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.211 0 0
1 88 ASN QD 131 no 95.0 99.3 0.289 0.291 0.002 2 1 no 0.082 0 0
1 90 LEU QB 149 no 75.0 99.1 0.587 0.592 0.005 1 0 no 0.175 0 0
1 90 LEU QD 171 no 5.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
1 91 ARG QB 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 VAL QG 37 no 80.0 99.2 0.072 0.073 0.001 5 1 no 0.048 0 0
1 93 SER QB 13 no 30.0 65.8 0.015 0.023 0.008 7 1 no 0.313 0 0
1 94 ASN QB 77 no 0.0 0.0 0.000 0.008 0.008 3 0 no 0.241 0 0
1 94 ASN QD 107 no 85.0 100.0 0.508 0.508 0.000 2 0 no 0.022 0 0
1 95 PRO QB 106 no 65.0 98.3 0.043 0.044 0.001 2 0 no 0.123 0 0
1 95 PRO QD 36 no 100.0 99.8 1.037 1.039 0.002 5 1 no 0.074 0 0
1 96 GLY QA 7 no 100.0 99.7 0.707 0.708 0.002 8 1 no 0.074 0 0
1 97 ARG QB 105 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.175 0 0
1 98 LEU QB 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 98 LEU QD 24 no 100.0 99.2 1.494 1.506 0.012 5 0 no 0.147 0 0
1 100 GLU QB 146 no 80.0 100.0 0.420 0.420 0.000 1 0 no 0.000 0 0
1 100 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QD 50 no 85.0 99.8 1.903 1.908 0.005 4 0 no 0.165 0 0
1 102 LEU QB 49 no 50.0 86.4 0.045 0.052 0.007 4 0 no 0.148 0 0
1 102 LEU QD 48 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.133 0 0
1 103 LEU QB 47 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.177 0 0
1 103 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 104 LEU QB 76 no 100.0 99.0 0.638 0.644 0.007 3 0 no 0.244 0 0
1 104 LEU QD 75 no 5.0 85.1 0.043 0.051 0.008 3 0 no 0.196 0 0
1 105 GLU QB 102 no 60.0 99.7 0.236 0.237 0.001 2 0 no 0.091 0 0
1 105 GLU QG 74 no 75.0 99.8 1.351 1.354 0.003 3 0 no 0.102 0 0
1 107 ASP QB 73 no 70.0 99.5 0.151 0.151 0.001 3 0 no 0.106 0 0
1 109 GLY QA 130 no 55.0 100.0 0.109 0.109 0.000 2 1 no 0.000 0 0
1 110 PRO QD 83 no 55.0 100.0 0.008 0.008 0.000 3 1 no 0.000 0 0
1 113 SER QB 101 no 50.0 99.4 0.162 0.163 0.001 2 0 no 0.112 0 0
1 114 GLU QB 100 no 45.0 99.8 0.099 0.099 0.000 2 0 no 0.053 0 0
1 114 GLU QG 145 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 GLY QA 45 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.110 0 0
1 117 GLU QB 72 no 65.0 99.7 0.161 0.162 0.000 3 0 no 0.089 0 0
1 117 GLU QG 144 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 118 GLN QB 143 no 85.0 99.9 0.123 0.123 0.000 1 0 no 0.036 0 0
1 121 ASP QB 99 no 80.0 99.9 0.998 0.999 0.001 2 0 no 0.137 0 0
1 123 HIS QB 129 no 50.0 98.5 0.197 0.200 0.003 2 1 no 0.108 0 0
1 124 CYS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 125 VAL QG 44 no 100.0 99.3 0.360 0.362 0.002 4 0 no 0.122 0 0
1 127 VAL QG 4 no 100.0 98.6 0.554 0.563 0.008 11 0 no 0.136 0 0
1 129 ASN QB 43 no 55.0 98.3 0.224 0.228 0.004 4 0 no 0.155 0 0
1 129 ASN QD 98 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.185 0 0
1 130 PRO QD 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 135 TRP QB 97 no 0.0 0.0 0.000 0.018 0.018 2 0 no 0.204 0 0
1 137 ASP QB 23 no 15.0 93.4 0.028 0.030 0.002 5 0 no 0.092 0 0
1 138 PRO QB 141 no 70.0 97.0 0.006 0.006 0.000 1 0 no 0.044 0 0
1 140 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 LEU QD 15 no 100.0 99.5 10.007 10.053 0.046 6 0 no 0.268 0 0
1 141 SER QB 71 no 85.0 96.8 0.036 0.037 0.001 3 0 no 0.117 0 0
1 142 GLN QB 70 no 40.0 45.7 0.006 0.013 0.007 3 0 no 0.167 0 0
1 142 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 LEU QD 12 no 100.0 99.9 6.694 6.699 0.005 7 0 no 0.193 0 0
1 145 CYS QB 69 no 55.0 100.0 0.455 0.455 0.000 3 0 no 0.020 0 0
1 146 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 146 PHE QD 9 yes 100.0 99.8 13.837 13.870 0.033 8 4 no 0.221 0 0
1 146 PHE QE 40 yes 100.0 100.0 2.214 2.214 0.000 5 3 no 0.000 0 0
1 147 CYS QB 14 no 55.0 97.0 0.454 0.467 0.014 6 0 no 0.201 0 0
1 148 ARG QB 68 no 85.0 99.9 1.126 1.127 0.001 3 0 no 0.089 0 0
1 148 ARG QD 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 148 ARG QG 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 149 GLU QB 67 no 100.0 95.1 0.163 0.172 0.008 3 0 no 0.127 0 0
1 149 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 SER QB 42 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.204 0 0
1 152 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 TYR QD 66 no 85.0 99.4 0.258 0.259 0.001 3 0 no 0.086 0 0
1 152 TYR QE 138 no 20.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 153 MET QB 65 no 10.0 71.9 0.010 0.013 0.004 3 0 no 0.275 0 0
1 153 MET QG 22 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.086 0 0
1 154 ASP QB 64 no 80.0 99.3 0.197 0.198 0.001 3 0 no 0.120 0 0
1 155 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 GLN QE 8 no 0.0 0.0 0.000 0.003 0.003 8 4 no 0.115 0 0
1 156 TRP QB 63 no 100.0 98.3 0.073 0.074 0.001 3 0 no 0.085 0 0
1 157 VAL QG 35 no 100.0 99.9 5.350 5.353 0.003 5 1 no 0.082 0 0
1 158 PRO QB 88 no 50.0 100.0 0.321 0.321 0.000 3 2 no 0.027 0 0
1 159 VAL QG 41 no 100.0 100.0 2.025 2.026 0.001 4 0 no 0.054 0 0
1 160 ILE QG 137 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 161 ASN QB 62 no 95.0 99.7 0.278 0.279 0.001 3 0 no 0.088 0 0
1 161 ASN QD 136 no 85.0 100.0 0.549 0.550 0.000 1 0 no 0.052 0 0
1 162 LEU QB 135 no 5.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 162 LEU QD 11 no 100.0 99.5 4.182 4.203 0.021 7 0 no 0.330 0 0
1 163 PRO QB 134 no 100.0 99.3 0.132 0.132 0.001 1 0 no 0.134 0 0
1 164 GLU QB 61 no 85.0 94.1 0.101 0.107 0.006 3 0 no 0.159 0 0
1 164 GLU QG 133 no 5.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 165 ARG QG 132 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 4:50:54 AM GMT (wattos1)