NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
606708 |
5jpw   |
30074 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jpw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 174
_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 0.928
_Stereo_assign_list.Total_e_high_states 201.513
_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 4 GLU QB 109 no 100.0 100.0 0.301 0.301 0.000 4 0 no 0.000 0 0
1 6 TYR QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 7 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLU QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 15 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 VAL QG 70 no 25.0 99.9 0.748 0.749 0.000 8 2 no 0.065 0 0
1 17 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 GLU QB 162 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.129 0 0
1 19 VAL QG 17 no 90.0 98.8 1.099 1.113 0.014 14 6 no 0.370 0 0
1 22 ILE QG 27 no 100.0 98.2 0.691 0.704 0.013 12 0 no 0.145 0 0
1 23 VAL QG 66 no 100.0 99.7 1.561 1.567 0.005 8 0 no 0.082 0 0
1 24 LYS QB 49 no 100.0 99.6 2.764 2.774 0.010 10 1 no 0.138 0 0
1 24 LYS QG 29 no 100.0 100.0 2.900 2.901 0.001 12 1 no 0.097 0 0
1 25 GLU QB 69 no 100.0 99.9 1.038 1.039 0.001 8 2 no 0.044 0 0
1 25 GLU QG 19 no 100.0 100.0 5.989 5.990 0.001 13 2 no 0.044 0 0
1 27 ILE QG 15 no 100.0 99.9 5.474 5.478 0.004 14 4 no 0.068 0 0
1 28 GLU QB 44 no 100.0 99.9 3.495 3.501 0.005 10 0 no 0.077 0 0
1 31 ILE QG 7 no 100.0 99.8 1.058 1.060 0.002 18 2 no 0.071 0 0
1 34 ASN QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 40 LYS QD 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 42 ASN QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 TRP QB 11 no 100.0 99.9 5.620 5.627 0.008 17 3 no 0.091 0 0
1 47 ASN QB 57 no 100.0 100.0 2.979 2.980 0.001 9 1 no 0.052 0 0
1 48 VAL QG 2 no 100.0 99.1 11.266 11.369 0.103 28 6 no 0.290 0 0
1 49 VAL QG 48 no 25.0 95.8 0.002 0.002 0.000 10 1 no 0.025 0 0
1 51 GLN QB 89 no 100.0 99.9 1.147 1.149 0.002 6 0 no 0.067 0 0
1 51 GLN QG 107 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 53 LEU QB 43 no 100.0 99.6 1.432 1.438 0.005 10 0 no 0.136 0 0
1 53 LEU QD 116 no 50.0 100.0 0.029 0.029 0.000 3 3 no 0.000 0 0
1 55 GLN QB 88 no 100.0 100.0 1.661 1.661 0.000 6 0 no 0.000 0 0
1 55 GLN QG 26 no 100.0 99.7 2.919 2.928 0.009 12 0 no 0.112 0 0
1 56 LEU QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QD 23 no 100.0 99.4 9.181 9.235 0.054 13 4 no 0.248 0 0
1 58 LYS QB 31 no 100.0 99.8 2.291 2.294 0.004 12 4 no 0.081 0 0
1 58 LYS QD 22 no 100.0 98.8 0.994 1.006 0.012 13 4 no 0.087 0 0
1 58 LYS QE 174 no 100.0 100.0 0.071 0.071 0.000 1 1 no 0.013 0 0
1 58 LYS QG 13 no 100.0 99.9 8.594 8.599 0.005 14 3 no 0.135 0 0
1 59 LEU QB 114 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.052 0 0
1 59 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 63 PHE QB 157 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.153 0 0
1 65 TYR QB 33 no 100.0 96.5 0.189 0.196 0.007 12 5 no 0.124 0 0
1 66 ILE QG 87 no 50.0 85.1 0.181 0.213 0.032 6 0 no 0.208 0 0
1 67 VAL QG 8 no 100.0 99.9 10.378 10.394 0.015 18 3 no 0.152 0 0
1 69 CYS QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 65 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.188 0 0
1 71 ILE QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 73 GLN QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QD 77 no 40.0 92.4 0.021 0.023 0.002 7 0 no 0.119 0 0
1 83 SER QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 CYS QB 170 no 100.0 97.6 0.779 0.799 0.020 1 0 no 0.225 0 0
1 86 PHE QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 SER QB 151 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 92 ASP QB 150 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.089 0 0
1 94 SER QB 149 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0
1 95 CYS QB 35 no 10.0 83.2 0.005 0.007 0.001 12 8 no 0.093 0 0
1 97 VAL QG 64 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.113 0 0
1 98 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 98 ARG QG 169 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 99 TRP QB 55 no 100.0 99.1 0.543 0.547 0.005 9 0 no 0.081 0 0
1 102 LYS QB 42 no 100.0 99.5 2.414 2.426 0.012 10 0 no 0.191 0 0
1 102 LYS QG 86 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.158 0 0
1 104 MET QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 106 CYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ILE QG 54 no 100.0 99.1 0.472 0.476 0.004 9 0 no 0.081 0 0
1 108 VAL QG 63 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.122 0 0
1 109 SER QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 111 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 113 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 113 LEU QD 3 no 100.0 99.4 1.023 1.029 0.006 22 9 no 0.117 0 0
1 114 SER QB 173 no 100.0 99.5 0.886 0.890 0.004 1 1 no 0.117 0 0
1 115 ILE QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 121 GLN QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 GLN QG 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
1 123 GLY QA 143 no 25.0 98.7 0.001 0.001 0.000 2 0 no 0.009 0 0
1 125 ILE QG 103 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.122 0 0
1 126 LYS QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 LEU QB 81 no 100.0 0.0 0.000 0.002 0.002 7 4 no 0.094 0 0
1 127 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.058 0 0
1 131 LYS QG 41 no 100.0 100.0 0.768 0.768 0.000 10 0 no 0.012 0 0
1 132 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 134 GLN QG 37 no 100.0 98.9 1.294 1.308 0.014 11 2 no 0.159 0 0
1 135 VAL QG 5 no 100.0 99.4 7.856 7.906 0.050 19 2 no 0.180 0 0
1 140 ARG QB 80 no 100.0 47.0 0.003 0.007 0.004 7 4 no 0.113 0 0
1 140 ARG QG 73 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.081 0 0
1 141 GLU QB 141 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.062 0 0
1 142 ILE QG 168 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 GLU QB 101 no 100.0 100.0 0.301 0.301 0.000 4 0 no 0.000 0 0
2 6 TYR QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
2 7 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
2 15 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.093 0 0
2 16 VAL QG 68 no 20.0 99.9 0.623 0.623 0.001 8 2 no 0.062 0 0
2 17 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.093 0 0
2 18 GLU QB 138 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.137 0 0
2 19 VAL QG 16 no 95.0 99.9 1.160 1.160 0.001 14 6 no 0.094 0 0
2 22 ILE QG 25 no 100.0 98.2 0.692 0.704 0.013 12 0 no 0.144 0 0
2 23 VAL QG 62 no 100.0 99.7 1.548 1.553 0.005 8 0 no 0.083 0 0
2 24 LYS QB 47 no 100.0 99.6 2.773 2.784 0.011 10 1 no 0.142 0 0
2 24 LYS QG 28 no 100.0 100.0 2.878 2.879 0.001 12 1 no 0.096 0 0
2 25 GLU QB 67 no 100.0 99.9 1.040 1.041 0.001 8 2 no 0.043 0 0
2 25 GLU QG 18 no 100.0 100.0 5.996 5.998 0.001 13 2 no 0.046 0 0
2 27 ILE QG 14 no 100.0 99.9 5.508 5.512 0.004 14 4 no 0.074 0 0
2 28 GLU QB 40 no 100.0 99.9 3.492 3.497 0.005 10 0 no 0.078 0 0
2 31 ILE QG 6 no 100.0 99.8 1.069 1.071 0.002 18 2 no 0.078 0 0
2 34 ASN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
2 40 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
2 42 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 TRP QB 10 no 100.0 99.9 5.637 5.645 0.008 17 3 no 0.090 0 0
2 47 ASN QB 56 no 100.0 100.0 2.981 2.982 0.001 9 1 no 0.066 0 0
2 48 VAL QG 1 no 100.0 99.1 11.289 11.392 0.103 28 6 no 0.291 0 0
2 49 VAL QG 46 no 25.0 97.1 0.001 0.001 0.000 10 1 no 0.014 0 0
2 51 GLN QB 84 no 100.0 99.8 1.153 1.155 0.002 6 0 no 0.069 0 0
2 51 GLN QG 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
2 53 LEU QB 39 no 100.0 99.7 1.445 1.449 0.005 10 0 no 0.132 0 0
2 53 LEU QD 115 no 55.0 100.0 0.063 0.063 0.000 3 3 no 0.000 0 0
2 55 GLN QB 83 no 100.0 100.0 1.610 1.610 0.000 6 0 no 0.000 0 0
2 55 GLN QG 24 no 100.0 99.6 2.930 2.941 0.010 12 0 no 0.110 0 0
2 56 LEU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 LEU QD 21 no 100.0 99.4 9.173 9.227 0.054 13 4 no 0.243 0 0
2 58 LYS QB 30 no 100.0 99.8 2.276 2.280 0.004 12 4 no 0.104 0 0
2 58 LYS QD 20 no 100.0 98.8 0.978 0.990 0.012 13 4 no 0.112 0 0
2 58 LYS QE 172 no 100.0 100.0 0.068 0.068 0.000 1 1 no 0.012 0 0
2 58 LYS QG 12 no 100.0 99.9 8.500 8.506 0.006 14 3 no 0.123 0 0
2 59 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.043 0 0
2 59 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.089 0 0
2 63 PHE QB 133 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.186 0 0
2 65 TYR QB 32 no 95.0 96.8 0.143 0.148 0.005 12 5 no 0.133 0 0
2 66 ILE QG 45 no 100.0 97.0 1.122 1.156 0.034 10 1 no 0.204 0 0
2 67 VAL QG 9 no 100.0 99.8 10.416 10.438 0.022 18 5 no 0.163 0 0
2 69 CYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 70 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.053 0 0
2 71 ILE QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
2 73 GLN QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 79 LEU QD 76 no 45.0 92.3 0.026 0.028 0.002 7 0 no 0.182 0 0
2 83 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 85 CYS QB 167 no 100.0 97.7 0.776 0.794 0.018 1 0 no 0.167 0 0
2 86 PHE QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 89 SER QB 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
2 92 ASP QB 126 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.089 0 0
2 94 SER QB 125 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.162 0 0
2 95 CYS QB 34 no 10.0 64.3 0.003 0.004 0.002 12 8 no 0.094 0 0
2 97 VAL QG 60 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.106 0 0
2 98 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
2 98 ARG QG 166 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 99 TRP QB 53 no 100.0 98.8 0.547 0.553 0.007 9 0 no 0.100 0 0
2 102 LYS QB 38 no 100.0 99.5 2.363 2.375 0.012 10 0 no 0.191 0 0
2 102 LYS QG 82 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.154 0 0
2 104 MET QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
2 106 CYS QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 107 ILE QG 52 no 100.0 99.3 0.463 0.466 0.003 9 0 no 0.078 0 0
2 108 VAL QG 59 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.115 0 0
2 109 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
2 111 PHE QB 58 no 100.0 99.9 2.342 2.345 0.003 9 3 no 0.113 0 0
2 113 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 113 LEU QD 4 no 100.0 99.5 1.090 1.095 0.005 20 7 no 0.115 0 0
2 114 SER QB 171 no 100.0 99.6 0.950 0.954 0.004 1 1 no 0.115 0 0
2 115 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
2 121 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 121 GLN QG 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
2 123 GLY QA 119 no 35.0 99.3 0.001 0.001 0.000 2 0 no 0.008 0 0
2 125 ILE QG 95 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
2 126 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 127 LEU QB 79 no 100.0 0.0 0.000 0.002 0.002 7 4 no 0.137 0 0
2 127 LEU QD 50 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.059 0 0
2 131 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 132 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
2 134 GLN QG 36 no 100.0 98.6 1.458 1.478 0.020 11 1 no 0.198 0 0
2 135 VAL QG 91 no 100.0 98.8 1.577 1.597 0.020 6 1 no 0.198 0 0
2 140 ARG QB 78 no 100.0 48.1 0.004 0.007 0.004 7 4 no 0.112 0 0
2 140 ARG QG 71 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.080 0 0
2 141 GLU QB 117 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
2 142 ILE QG 165 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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