NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445118 |
2kj4   |
16311 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kj4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.562
_Stereo_assign_list.Total_e_high_states 60.453
_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 VAL QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QB 110 no 90.0 99.8 0.142 0.142 0.000 5 0 no 0.039 0 0
1 4 PHE QB 93 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.153 0 0
1 5 SER QB 133 no 20.0 67.8 0.014 0.020 0.006 4 0 no 0.198 0 0
1 6 GLU QB 132 no 80.0 99.2 0.171 0.172 0.001 4 0 no 0.129 0 0
1 7 GLU QB 100 no 10.0 85.8 0.001 0.001 0.000 6 1 no 0.036 0 0
1 7 GLU QG 137 no 30.0 99.4 0.202 0.203 0.001 4 1 no 0.113 0 0
1 8 CYS QB 13 no 100.0 99.6 3.569 3.582 0.013 12 1 no 0.145 0 0
1 9 MET QB 61 no 90.0 95.9 0.235 0.245 0.010 8 1 no 0.180 0 0
1 9 MET QG 159 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 HIS QB 131 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 11 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 13 GLY QA 130 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.063 0 0
1 15 ASN QB 80 no 95.0 97.6 0.247 0.253 0.006 7 2 no 0.120 0 0
1 15 ASN QD 140 no 100.0 99.9 0.005 0.005 0.000 4 2 no 0.120 0 0
1 18 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 19 LYS QG 55 no 75.0 96.8 0.220 0.228 0.007 8 0 no 0.207 0 0
1 20 ILE QG 54 no 35.0 99.4 0.819 0.823 0.005 8 0 no 0.107 0 0
1 21 SER QB 8 no 90.0 94.2 0.036 0.039 0.002 14 4 no 0.099 0 0
1 22 LYS QB 158 no 85.0 100.0 0.051 0.051 0.000 1 0 no 0.021 0 0
1 24 MET QB 38 no 50.0 29.4 0.007 0.025 0.018 10 5 no 0.162 0 0
1 24 MET QG 36 no 50.0 23.4 0.003 0.013 0.010 10 4 no 0.162 0 0
1 25 SER QB 109 no 100.0 0.0 0.000 0.013 0.013 5 0 no 0.163 0 0
1 26 GLY QA 92 no 100.0 100.0 0.015 0.015 0.000 6 0 no 0.166 0 0
1 27 LEU QB 4 no 100.0 96.0 0.450 0.468 0.019 15 2 no 0.135 0 0
1 27 LEU QD 23 no 100.0 99.9 5.125 5.129 0.003 11 6 no 0.093 0 0
1 28 GLU QB 71 no 5.0 99.7 0.038 0.038 0.000 7 0 no 0.042 0 0
1 29 CYS QB 35 no 100.0 98.4 0.706 0.717 0.011 10 4 no 0.145 0 0
1 30 GLN QB 27 no 35.0 94.3 0.013 0.014 0.001 10 1 no 0.057 0 0
1 30 GLN QE 50 no 100.0 100.0 1.608 1.608 0.000 9 3 no 0.031 0 0
1 30 GLN QG 11 no 100.0 99.8 0.010 0.010 0.000 13 7 no 0.018 0 0
1 32 TRP QB 31 no 100.0 93.4 0.042 0.045 0.003 10 3 no 0.065 0 0
1 34 SER QB 19 no 95.0 98.3 0.038 0.039 0.001 11 2 no 0.046 0 0
1 35 GLN QB 21 no 90.0 97.8 0.208 0.213 0.005 11 3 no 0.137 0 0
1 35 GLN QE 65 no 65.0 99.5 0.405 0.407 0.002 8 3 no 0.103 0 0
1 37 PRO QB 121 no 25.0 99.2 0.019 0.019 0.000 5 2 no 0.033 0 0
1 37 PRO QD 120 no 60.0 100.0 0.239 0.239 0.000 5 2 no 0.005 0 0
1 37 PRO QG 147 no 100.0 100.0 0.025 0.025 0.000 3 0 no 0.205 0 0
1 38 HIS QB 91 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.138 0 0
1 40 HIS QB 39 no 100.0 99.6 0.237 0.238 0.001 9 0 no 0.120 0 0
1 41 GLY QA 44 no 30.0 24.2 0.003 0.014 0.011 9 1 no 0.113 0 0
1 42 TYR QB 18 no 100.0 100.0 0.198 0.198 0.000 11 2 no 0.000 0 0
1 43 ILE QG 70 no 45.0 98.6 0.109 0.111 0.002 7 0 no 0.084 0 0
1 44 PRO QB 76 no 100.0 0.0 0.000 0.001 0.001 7 1 no 0.059 0 0
1 44 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 PRO QG 84 no 50.0 100.0 0.084 0.084 0.000 7 4 no 0.000 0 0
1 46 LYS QB 26 no 95.0 99.4 2.518 2.532 0.014 10 1 no 0.128 0 0
1 46 LYS QG 75 no 100.0 0.0 0.000 0.006 0.006 7 1 no 0.254 0 0
1 47 PHE QB 60 no 100.0 99.8 0.317 0.317 0.001 8 1 no 0.047 0 0
1 48 PRO QB 146 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 48 PRO QG 119 no 100.0 100.0 0.010 0.010 0.000 5 2 no 0.165 0 0
1 49 ASN QB 107 no 20.0 70.6 0.009 0.012 0.004 5 0 no 0.110 0 0
1 49 ASN QD 83 no 15.0 96.8 0.055 0.056 0.002 7 3 no 0.128 0 0
1 50 LYS QB 99 no 100.0 98.8 0.684 0.693 0.009 6 1 no 0.132 0 0
1 50 LYS QE 141 no 65.0 99.6 0.526 0.528 0.002 4 4 no 0.128 0 0
1 50 LYS QG 49 no 100.0 99.2 0.372 0.375 0.003 9 3 no 0.132 0 0
1 51 ASN QB 34 no 80.0 78.3 0.017 0.022 0.005 10 4 no 0.127 0 0
1 51 ASN QD 22 no 100.0 99.2 0.263 0.265 0.002 11 5 no 0.099 0 0
1 52 LEU QB 118 no 90.0 99.7 0.413 0.414 0.001 5 2 no 0.086 0 0
1 52 LEU QD 10 no 100.0 100.0 3.283 3.283 0.001 13 5 no 0.069 0 0
1 53 LYS QB 25 no 100.0 99.3 1.735 1.748 0.013 10 1 no 0.177 0 0
1 53 LYS QG 79 no 10.0 99.3 0.163 0.164 0.001 7 2 no 0.099 0 0
1 54 LYS QB 9 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.060 0 0
1 54 LYS QG 105 no 65.0 99.9 0.334 0.334 0.000 6 2 no 0.058 0 0
1 55 ASN QB 6 no 100.0 99.1 0.221 0.223 0.002 15 5 no 0.076 0 0
1 55 ASN QD 7 no 95.0 98.6 0.514 0.522 0.007 15 12 no 0.128 0 0
1 56 TYR QB 53 no 100.0 96.0 0.316 0.330 0.013 8 0 no 0.176 0 0
1 57 CYS QB 43 no 100.0 99.4 0.390 0.392 0.002 9 1 no 0.072 0 0
1 58 ARG QB 104 no 100.0 64.8 0.058 0.089 0.031 6 2 no 0.217 0 0
1 58 ARG QD 42 no 10.0 95.1 0.008 0.008 0.000 9 1 no 0.080 0 0
1 58 ARG QG 30 no 5.0 89.9 0.016 0.018 0.002 10 3 no 0.127 0 0
1 59 ASN QB 66 no 100.0 39.7 0.004 0.009 0.005 8 5 no 0.120 0 0
1 59 ASN QD 5 no 100.0 99.7 1.832 1.837 0.005 15 3 no 0.146 0 0
1 60 PRO QB 123 no 35.0 98.3 0.063 0.064 0.001 5 3 no 0.080 0 0
1 60 PRO QD 74 no 100.0 81.1 0.000 0.000 0.000 7 1 no 0.039 0 0
1 60 PRO QG 98 no 100.0 100.0 0.011 0.011 0.000 6 1 no 0.158 0 0
1 61 ASP QB 73 no 95.0 90.9 0.019 0.021 0.002 7 1 no 0.197 0 0
1 62 ARG QB 90 no 15.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ASP QB 12 no 60.0 98.0 0.127 0.130 0.003 12 0 no 0.082 0 0
1 64 LEU QB 103 no 95.0 99.7 0.151 0.151 0.000 6 2 no 0.092 0 0
1 64 LEU QD 63 no 10.0 100.0 0.008 0.008 0.000 8 2 no 0.007 0 0
1 65 ARG QB 97 no 50.0 99.3 0.104 0.105 0.001 6 1 no 0.106 0 0
1 65 ARG QD 117 no 20.0 99.8 0.087 0.087 0.000 5 2 no 0.035 0 0
1 65 ARG QG 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 PRO QB 59 no 100.0 99.9 0.319 0.319 0.000 8 1 no 0.046 0 0
1 66 PRO QD 145 no 15.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 66 PRO QG 139 no 100.0 98.8 0.488 0.494 0.006 4 2 no 0.120 0 0
1 67 TRP QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 CYS QB 41 no 100.0 99.6 1.329 1.335 0.006 9 1 no 0.280 0 0
1 69 PHE QB 69 no 100.0 0.0 0.000 0.003 0.003 7 0 no 0.077 0 0
1 72 ASP QB 62 no 30.0 98.2 0.007 0.007 0.000 8 2 no 0.039 0 0
1 73 PRO QB 116 no 100.0 98.5 0.562 0.570 0.009 5 2 no 0.127 0 0
1 73 PRO QD 115 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.009 0 0
1 73 PRO QG 86 no 90.0 99.4 1.526 1.535 0.009 7 5 no 0.127 0 0
1 74 ASN QB 96 no 35.0 97.1 0.074 0.076 0.002 6 1 no 0.128 0 0
1 74 ASN QD 154 no 95.0 99.9 1.428 1.430 0.001 2 1 no 0.078 0 0
1 75 LYS QB 46 no 35.0 93.8 0.207 0.221 0.014 9 2 no 0.171 0 0
1 75 LYS QG 20 no 20.0 96.8 0.270 0.279 0.009 11 3 no 0.158 0 0
1 76 ARG QB 68 no 100.0 99.9 0.005 0.005 0.000 7 0 no 0.135 0 0
1 77 TRP QB 16 no 100.0 100.0 0.008 0.008 0.000 11 0 no 0.140 0 0
1 78 GLU QB 3 no 60.0 98.0 0.075 0.076 0.002 16 3 no 0.058 0 0
1 78 GLU QG 15 no 65.0 99.0 0.134 0.135 0.001 12 4 no 0.078 0 0
1 79 TYR QB 58 no 100.0 99.9 0.765 0.766 0.001 8 1 no 0.044 0 0
1 80 CYS QB 14 no 100.0 98.5 0.696 0.707 0.011 12 3 no 0.142 0 0
1 81 ASP QB 24 no 20.0 99.7 0.001 0.001 0.000 10 1 no 0.007 0 0
1 82 ILE QG 114 no 100.0 0.0 0.000 0.004 0.004 5 1 no 0.086 0 0
1 83 PRO QB 102 no 100.0 100.0 0.015 0.015 0.000 6 2 no 0.242 0 0
1 83 PRO QD 29 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.018 0 0
1 83 PRO QG 125 no 100.0 100.0 0.040 0.040 0.000 5 5 no 0.000 0 0
1 84 ARG QD 113 no 65.0 99.6 0.257 0.258 0.001 5 1 no 0.087 0 0
1 84 ARG QG 149 no 65.0 98.3 0.135 0.138 0.002 3 1 no 0.150 0 0
1 85 CYS QB 17 no 100.0 99.8 1.419 1.422 0.003 11 1 no 0.109 0 0
2 2 SER QB 156 no 5.0 3.6 0.000 0.000 0.000 1 0 no 0.013 0 0
2 3 VAL QG 144 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.010 0 0
2 4 GLU QB 95 no 85.0 99.8 0.045 0.045 0.000 6 1 no 0.036 0 0
2 4 GLU QG 72 no 100.0 99.4 1.199 1.206 0.007 7 1 no 0.177 0 0
2 5 LYS QB 143 no 95.0 98.1 0.088 0.090 0.002 3 0 no 0.134 0 0
2 6 LEU QB 136 no 100.0 100.0 0.047 0.047 0.000 4 1 no 0.000 0 0
2 6 LEU QD 148 no 100.0 99.6 0.131 0.132 0.001 3 1 no 0.085 0 0
2 9 ASP QB 142 no 50.0 92.3 0.073 0.079 0.006 3 0 no 0.108 0 0
2 11 GLU QB 89 no 100.0 99.7 0.139 0.139 0.000 6 0 no 0.049 0 0
2 12 LEU QB 28 no 30.0 97.5 0.521 0.535 0.014 10 2 no 0.197 0 0
2 12 LEU QD 2 no 90.0 99.5 1.667 1.675 0.008 18 5 no 0.184 0 0
2 13 GLN QB 64 no 95.0 98.1 0.100 0.102 0.002 8 3 no 0.121 0 0
2 13 GLN QE 155 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 13 GLN QG 37 no 50.0 95.1 0.145 0.152 0.007 10 5 no 0.182 0 0
2 14 ARG QB 33 no 65.0 85.9 0.073 0.085 0.012 10 4 no 0.133 0 0
2 14 ARG QD 85 no 55.0 90.7 0.081 0.089 0.008 7 5 no 0.133 0 0
2 14 ARG QG 82 no 100.0 0.0 0.000 0.009 0.009 7 3 no 0.143 0 0
2 15 LEU QB 78 no 100.0 100.0 0.682 0.682 0.000 7 2 no 0.000 0 0
2 15 LEU QD 1 no 100.0 100.0 3.227 3.227 0.000 20 4 no 0.037 0 0
2 16 LYS QB 32 no 100.0 99.9 1.403 1.404 0.001 10 4 no 0.093 0 0
2 16 LYS QD 135 no 95.0 98.6 1.200 1.217 0.018 4 1 no 0.197 0 0
2 16 LYS QE 124 no 100.0 99.9 0.768 0.768 0.001 5 4 no 0.086 0 0
2 16 LYS QG 45 no 100.0 95.4 0.076 0.080 0.004 9 2 no 0.105 0 0
2 17 ASN QB 57 no 30.0 96.4 0.428 0.444 0.016 8 1 no 0.158 0 0
2 17 ASN QD 122 no 70.0 99.7 0.779 0.781 0.002 5 3 no 0.121 0 0
2 18 GLU QB 128 no 95.0 16.8 0.000 0.002 0.001 4 0 no 0.111 0 0
2 18 GLU QG 134 no 35.0 78.2 0.050 0.064 0.014 4 1 no 0.142 0 0
2 19 ARG QB 48 no 100.0 99.8 1.289 1.292 0.002 9 3 no 0.085 0 0
2 19 ARG QD 81 no 100.0 98.6 0.040 0.040 0.001 7 3 no 0.077 0 0
2 19 ARG QG 51 no 45.0 80.8 0.010 0.013 0.002 9 4 no 0.146 0 0
2 20 HIS QB 52 no 100.0 88.8 0.012 0.014 0.002 8 0 no 0.156 0 0
2 21 GLU QB 112 no 100.0 99.8 3.142 3.148 0.007 5 1 no 0.136 0 0
2 21 GLU QG 138 no 75.0 96.2 0.233 0.242 0.009 4 2 no 0.136 0 0
2 22 GLU QB 111 no 100.0 98.3 0.060 0.061 0.001 5 1 no 0.077 0 0
2 22 GLU QG 77 no 100.0 99.8 0.226 0.226 0.001 7 2 no 0.098 0 0
2 24 GLU QB 88 no 100.0 99.6 0.841 0.845 0.004 6 0 no 0.096 0 0
2 25 LEU QB 40 no 95.0 92.8 0.004 0.004 0.000 9 1 no 0.105 0 0
2 25 LEU QD 101 no 95.0 99.6 0.799 0.802 0.003 6 2 no 0.097 0 0
2 26 GLU QB 106 no 90.0 98.3 0.086 0.088 0.001 5 0 no 0.101 0 0
2 27 ARG QB 87 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.045 0 0
2 28 LEU QB 56 no 100.0 100.0 0.307 0.307 0.000 8 1 no 0.000 0 0
2 28 LEU QD 94 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.008 0 0
2 29 LYS QB 67 no 20.0 100.0 0.193 0.193 0.000 7 0 no 0.043 0 0
2 30 SER QB 127 no 85.0 99.1 0.042 0.042 0.000 4 0 no 0.049 0 0
2 31 GLU QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
2 32 TYR QB 126 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.137 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 9:51:27 AM GMT (wattos1)