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 |
|
|
408552 |
1yyj   |
6560 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yyj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.368
_Stereo_assign_list.Total_e_high_states 319.666
_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 ASP QB 95 no 100.0 92.4 1.516 1.640 0.124 5 1 no 0.302 0 0
1 3 LEU QB 55 no 30.0 96.5 0.078 0.081 0.003 9 4 no 0.125 0 0
1 3 LEU QD 9 no 100.0 98.7 0.029 0.029 0.000 19 4 no 0.060 0 0
1 4 GLU QB 74 no 90.0 86.6 1.524 1.759 0.235 6 0 yes 1.170 1 2
1 4 GLU QG 172 no 60.0 100.0 0.132 0.132 0.000 1 0 no 0.015 0 0
1 5 ASP QB 116 no 100.0 94.9 2.066 2.176 0.110 4 0 no 0.369 0 0
1 6 ASN QB 15 no 100.0 100.0 0.317 0.317 0.000 15 5 no 0.009 0 0
1 6 ASN QD 1 no 100.0 99.3 3.800 3.828 0.028 31 9 no 0.259 0 0
1 7 TRP QB 30 no 100.0 100.0 1.855 1.855 0.000 12 5 no 0.000 0 0
1 8 GLU QB 40 no 100.0 98.9 2.208 2.232 0.024 10 2 no 0.194 0 0
1 8 GLU QG 79 no 100.0 94.4 3.371 3.569 0.199 6 1 no 0.475 0 0
1 10 LEU QB 82 no 20.0 22.1 0.003 0.014 0.011 6 2 no 0.184 0 0
1 10 LEU QD 87 no 60.0 99.1 0.096 0.096 0.001 6 3 no 0.060 0 0
1 11 ASN QB 23 no 100.0 97.6 0.793 0.812 0.020 13 6 no 0.194 0 0
1 11 ASN QD 12 no 100.0 97.9 1.074 1.097 0.023 17 7 no 0.198 0 0
1 12 ASP QB 39 no 100.0 98.8 0.366 0.371 0.005 10 2 no 0.111 0 0
1 13 ASN QB 5 no 100.0 96.4 7.272 7.544 0.272 21 5 no 0.482 0 0
1 13 ASN QD 2 no 100.0 97.8 7.895 8.072 0.177 27 9 no 0.333 0 0
1 14 LEU QB 133 no 60.0 100.0 0.016 0.016 0.000 4 2 no 0.000 0 0
1 14 LEU QD 47 no 100.0 99.7 9.429 9.456 0.027 10 6 no 0.192 0 0
1 15 LYS QB 159 no 20.0 93.4 0.151 0.162 0.011 2 1 no 0.292 0 0
1 15 LYS QD 171 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LYS QE 81 no 100.0 98.9 1.393 1.408 0.016 6 2 no 0.292 0 0
1 15 LYS QG 54 no 100.0 99.4 4.742 4.772 0.030 9 3 no 0.207 0 0
1 16 VAL QG 59 no 100.0 95.3 0.946 0.992 0.046 8 1 no 0.270 0 0
1 17 ILE QG 51 no 100.0 98.6 4.210 4.269 0.059 9 1 no 0.229 0 0
1 18 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QG 50 no 100.0 95.2 2.387 2.507 0.120 9 1 no 0.402 0 0
1 19 LYS QB 141 no 100.0 99.6 1.146 1.150 0.004 3 1 no 0.138 0 0
1 19 LYS QD 125 no 100.0 99.8 2.777 2.782 0.004 4 1 no 0.128 0 0
1 19 LYS QE 132 no 70.0 99.6 0.798 0.802 0.003 4 2 no 0.138 0 0
1 19 LYS QG 152 no 100.0 70.9 0.096 0.135 0.039 2 0 no 0.259 0 0
1 21 ASP QB 73 no 100.0 99.2 2.451 2.470 0.019 7 4 no 0.235 0 0
1 22 ASN QB 45 no 100.0 98.6 0.990 1.004 0.014 10 3 no 0.158 0 0
1 22 ASN QD 7 no 100.0 97.4 2.281 2.342 0.061 21 12 no 0.235 0 0
1 25 GLN QB 86 no 100.0 44.9 0.030 0.067 0.037 6 3 no 0.307 0 0
1 25 GLN QE 17 no 100.0 99.2 0.498 0.502 0.004 15 9 no 0.138 0 0
1 25 GLN QG 16 no 100.0 99.5 3.873 3.892 0.019 15 7 no 0.164 0 0
1 26 VAL QG 18 no 100.0 99.7 7.905 7.925 0.021 14 2 no 0.176 0 0
1 27 LYS QB 112 no 80.0 17.7 0.015 0.084 0.069 5 3 no 0.314 0 0
1 27 LYS QD 103 no 100.0 99.4 3.524 3.545 0.021 5 2 no 0.306 0 0
1 27 LYS QE 70 no 100.0 96.8 1.587 1.639 0.052 7 3 no 0.306 0 0
1 27 LYS QG 61 no 100.0 97.6 1.414 1.449 0.035 8 2 no 0.177 0 0
1 28 ASP QB 37 no 100.0 98.9 6.416 6.491 0.074 10 1 no 0.228 0 0
1 30 LEU QB 52 no 100.0 99.8 1.676 1.679 0.004 9 2 no 0.121 0 0
1 30 LEU QD 44 no 100.0 100.0 5.638 5.640 0.002 10 3 no 0.124 0 0
1 32 LYS QB 43 no 100.0 97.0 2.903 2.992 0.089 10 3 no 0.350 0 0
1 32 LYS QD 170 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 32 LYS QE 169 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LYS QG 124 no 90.0 99.9 2.927 2.930 0.003 4 1 no 0.104 0 0
1 33 MET QB 85 no 100.0 94.9 1.168 1.232 0.063 6 3 no 0.304 0 0
1 33 MET QG 94 no 100.0 97.3 0.354 0.363 0.010 5 1 no 0.154 0 0
1 34 ARG QB 168 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 ARG QD 111 no 20.0 57.0 0.098 0.171 0.074 5 3 no 0.392 0 0
1 34 ARG QG 123 no 100.0 99.2 0.962 0.970 0.008 4 1 no 0.142 0 0
1 38 LEU QB 131 no 70.0 95.9 0.015 0.016 0.001 4 2 no 0.066 0 0
1 38 LEU QD 102 no 90.0 99.5 4.149 4.169 0.020 5 2 no 0.420 0 0
1 39 ASP QB 57 no 100.0 100.0 0.202 0.202 0.000 8 0 no 0.000 0 0
1 41 GLN QB 36 no 100.0 98.1 0.592 0.603 0.011 11 5 no 0.148 0 0
1 41 GLN QE 34 no 100.0 94.9 1.177 1.240 0.063 12 9 no 0.298 0 0
1 41 GLN QG 65 no 90.0 85.2 0.277 0.325 0.048 7 1 no 0.343 0 0
1 42 LYS QB 60 no 100.0 98.3 3.845 3.912 0.067 8 2 no 0.298 0 0
1 42 LYS QD 158 no 60.0 94.9 0.331 0.349 0.018 2 1 no 0.189 0 0
1 42 LYS QE 101 no 20.0 91.5 0.037 0.041 0.003 5 2 no 0.186 0 0
1 42 LYS QG 114 no 90.0 95.7 0.223 0.232 0.010 5 4 no 0.186 0 0
1 45 PRO QB 140 no 90.0 99.7 0.600 0.601 0.002 3 1 no 0.125 0 0
1 45 PRO QD 122 no 20.0 100.0 0.279 0.279 0.000 4 1 no 0.000 0 0
1 45 PRO QG 157 no 100.0 100.0 0.009 0.009 0.000 2 1 no 0.136 0 0
1 46 PRO QB 160 no 100.0 100.0 0.014 0.014 0.000 2 2 no 0.142 0 0
1 46 PRO QD 110 no 100.0 96.2 1.494 1.553 0.059 5 3 no 0.359 0 0
1 46 PRO QG 151 no 100.0 99.4 2.232 2.246 0.013 2 0 no 0.235 0 0
1 47 LYS QB 156 no 100.0 100.0 0.032 0.032 0.000 2 1 no 0.312 0 0
1 47 LYS QE 150 no 10.0 93.8 0.005 0.006 0.000 2 0 no 0.051 0 0
1 47 LYS QG 69 no 90.0 98.8 0.605 0.612 0.007 7 3 no 0.157 0 0
1 48 LEU QB 145 no 100.0 100.0 1.148 1.148 0.001 3 2 no 0.058 0 0
1 48 LEU QD 22 no 40.0 99.8 0.693 0.695 0.002 13 5 no 0.075 0 0
1 50 ASP QB 109 no 100.0 97.4 1.396 1.433 0.037 5 3 no 0.312 0 0
1 51 LYS QB 93 no 30.0 46.8 0.062 0.131 0.070 5 1 no 0.340 0 0
1 51 LYS QD 78 no 50.0 92.7 0.072 0.077 0.006 6 1 no 0.237 0 0
1 51 LYS QE 144 no 50.0 98.8 0.142 0.144 0.002 3 2 no 0.124 0 0
1 51 LYS QG 139 no 10.0 100.0 0.010 0.010 0.000 3 1 no 0.000 0 0
1 52 SER QB 100 no 10.0 100.0 0.042 0.042 0.000 5 2 no 0.000 0 0
1 53 PRO QB 64 no 100.0 99.9 1.650 1.651 0.001 8 4 no 0.062 0 0
1 53 PRO QD 155 no 100.0 100.0 0.012 0.012 0.000 2 1 no 0.000 0 0
1 53 PRO QG 91 no 100.0 98.9 3.551 3.591 0.041 5 0 no 0.267 0 0
1 54 ASP QB 99 no 60.0 91.6 0.156 0.171 0.014 5 2 no 0.236 0 0
1 55 SER QB 121 no 30.0 96.0 0.044 0.046 0.002 4 1 no 0.137 0 0
1 56 PRO QB 108 no 90.0 88.5 0.386 0.436 0.050 5 3 no 0.278 0 0
1 56 PRO QD 138 no 80.0 99.5 0.031 0.031 0.000 3 1 no 0.041 0 0
1 58 MET QB 154 no 90.0 33.0 0.060 0.180 0.121 2 1 no 0.465 0 0
1 58 MET QG 130 no 100.0 98.5 3.012 3.059 0.047 4 2 no 0.293 0 0
1 59 LYS QB 113 no 100.0 98.0 6.969 7.113 0.144 5 4 no 0.354 0 0
1 59 LYS QD 120 no 100.0 100.0 1.236 1.236 0.000 4 1 no 0.028 0 0
1 59 LYS QE 107 no 100.0 99.9 1.526 1.528 0.002 5 3 no 0.121 0 0
1 59 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 60 ASP QB 56 no 100.0 82.7 0.522 0.631 0.109 9 5 no 0.289 0 0
1 61 PHE QB 67 no 100.0 99.9 0.710 0.710 0.001 7 2 no 0.051 0 0
1 61 PHE QD 149 no 100.0 93.7 0.087 0.093 0.006 2 0 no 0.429 0 0
1 61 PHE QE 167 yes 80.0 72.1 0.779 1.080 0.301 1 0 yes 1.318 2 2
1 62 ARG QB 119 no 70.0 73.3 0.053 0.072 0.019 4 1 no 0.261 0 0
1 62 ARG QD 42 no 100.0 98.4 4.566 4.639 0.073 10 3 no 0.354 0 0
1 62 ARG QG 118 no 80.0 94.7 0.798 0.842 0.045 4 1 no 0.413 0 0
1 63 HIS QB 8 no 100.0 99.9 0.290 0.290 0.000 20 9 no 0.030 0 0
1 64 GLY QA 41 no 100.0 99.5 0.511 0.514 0.002 10 3 no 0.092 0 0
1 65 PHE QB 19 no 100.0 100.0 1.147 1.147 0.000 14 4 no 0.000 0 0
1 65 PHE QD 90 yes 100.0 100.0 21.183 21.183 0.000 5 0 no 0.047 0 0
1 65 PHE QE 148 no 90.0 99.4 0.029 0.030 0.000 2 0 no 0.043 0 0
1 66 ASP QB 26 no 100.0 100.0 0.534 0.534 0.000 12 4 no 0.022 0 0
1 67 ILE QG 38 no 100.0 100.0 0.542 0.542 0.000 10 2 no 0.000 0 0
1 68 LEU QB 49 no 100.0 99.0 1.759 1.776 0.018 9 0 no 0.420 0 0
1 68 LEU QD 84 no 100.0 99.9 8.304 8.311 0.007 6 3 no 0.143 0 0
1 69 VAL QG 66 no 100.0 98.8 3.892 3.940 0.048 7 2 no 0.693 0 1
1 70 GLY QA 29 no 100.0 96.5 2.031 2.104 0.074 12 5 no 0.371 0 0
1 71 GLN QB 135 no 100.0 100.0 0.500 0.500 0.000 4 3 no 0.000 0 0
1 71 GLN QE 4 no 100.0 99.5 3.694 3.713 0.019 26 12 no 0.174 0 0
1 71 GLN QG 13 no 100.0 96.8 1.998 2.064 0.066 17 8 no 0.282 0 0
1 72 ILE QG 147 no 100.0 99.9 0.370 0.370 0.000 2 0 no 0.031 0 0
1 73 ASP QB 46 no 100.0 97.6 4.280 4.383 0.103 10 4 no 0.392 0 0
1 74 ASP QB 80 no 60.0 99.8 0.182 0.183 0.000 6 2 no 0.042 0 0
1 76 LEU QB 128 no 100.0 100.0 0.029 0.029 0.000 4 2 no 0.190 0 0
1 76 LEU QD 35 no 100.0 99.7 10.267 10.299 0.033 11 1 no 0.228 0 0
1 77 LYS QB 98 no 100.0 95.3 1.982 2.080 0.098 5 2 no 0.371 0 0
1 77 LYS QD 97 no 100.0 97.6 1.209 1.239 0.030 5 2 no 0.223 0 0
1 77 LYS QE 143 no 100.0 99.3 3.051 3.073 0.021 3 2 no 0.171 0 0
1 77 LYS QG 106 no 100.0 99.2 1.143 1.153 0.010 5 3 no 0.145 0 0
1 78 LEU QB 24 no 100.0 98.7 8.971 9.091 0.119 12 1 no 0.322 0 0
1 78 LEU QD 53 no 100.0 100.0 8.440 8.441 0.001 9 3 no 0.060 0 0
1 80 ASN QB 33 no 100.0 98.1 2.199 2.242 0.042 12 8 no 0.171 0 0
1 80 ASN QD 10 no 100.0 91.3 0.650 0.712 0.062 19 10 no 0.177 0 0
1 81 GLU QG 63 no 90.0 99.7 0.308 0.309 0.001 8 4 no 0.060 0 0
1 82 GLY QA 68 no 100.0 100.0 1.254 1.255 0.000 7 3 no 0.045 0 0
1 83 LYS QB 92 no 100.0 99.8 0.704 0.705 0.001 5 1 no 0.063 0 0
1 83 LYS QE 166 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 LYS QG 25 no 100.0 98.2 2.935 2.988 0.053 12 3 no 0.275 0 0
1 84 VAL QG 11 no 100.0 100.0 7.865 7.865 0.000 17 2 no 0.020 0 0
1 85 LYS QB 96 no 100.0 99.9 1.182 1.183 0.001 5 2 no 0.078 0 0
1 85 LYS QE 127 no 60.0 99.7 0.172 0.173 0.001 4 2 no 0.043 0 0
1 85 LYS QG 83 no 100.0 99.8 2.959 2.965 0.005 6 3 no 0.217 0 0
1 86 GLU QB 77 no 100.0 98.1 4.710 4.801 0.090 6 1 no 0.322 0 0
1 86 GLU QG 58 no 50.0 89.8 0.045 0.051 0.005 8 1 no 0.157 0 0
1 88 GLN QB 28 no 100.0 90.5 1.727 1.909 0.182 12 5 no 0.364 0 0
1 88 GLN QE 3 no 100.0 98.2 2.880 2.932 0.052 27 13 no 0.209 0 0
1 88 GLN QG 21 no 100.0 90.9 2.144 2.358 0.214 13 5 no 0.371 0 0
1 92 GLU QB 165 no 60.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 92 GLU QG 137 no 100.0 99.2 2.366 2.386 0.019 3 1 no 0.164 0 0
1 93 GLN QB 62 no 100.0 100.0 2.925 2.926 0.001 8 4 no 0.059 0 0
1 93 GLN QE 6 no 100.0 98.0 6.657 6.796 0.139 21 10 no 0.298 0 0
1 93 GLN QG 105 no 100.0 98.3 1.082 1.101 0.019 5 3 no 0.191 0 0
1 94 LEU QB 76 no 100.0 92.3 0.112 0.122 0.009 6 1 no 0.157 0 0
1 94 LEU QD 27 no 100.0 100.0 6.375 6.375 0.000 12 5 no 0.000 0 0
1 95 LYS QB 89 no 100.0 99.3 3.390 3.412 0.023 5 0 no 0.197 0 0
1 95 LYS QD 126 no 100.0 97.6 0.381 0.390 0.009 4 2 no 0.164 0 0
1 95 LYS QE 142 no 100.0 98.5 2.670 2.711 0.041 3 2 no 0.216 0 0
1 95 LYS QG 146 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.177 0 0
1 98 ILE QG 164 no 70.0 92.7 0.119 0.129 0.009 1 0 no 0.217 0 0
1 99 ARG QB 117 no 100.0 100.0 0.531 0.531 0.000 4 1 no 0.010 0 0
1 99 ARG QD 75 no 50.0 99.4 0.284 0.285 0.002 6 1 no 0.091 0 0
1 99 ARG QG 115 no 100.0 99.5 2.641 2.653 0.012 4 0 no 0.155 0 0
1 101 TYR QB 20 no 90.0 62.3 0.056 0.090 0.034 14 5 no 0.315 0 0
1 101 TYR QD 136 no 80.0 62.2 0.885 1.424 0.539 3 0 yes 1.629 2 4
1 101 TYR QE 163 no 80.0 74.4 0.282 0.378 0.097 1 0 no 0.684 0 2
1 102 ASN QB 72 no 100.0 95.9 1.049 1.094 0.045 7 4 no 0.321 0 0
1 102 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 103 GLN QB 162 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.081 0 0
1 103 GLN QE 32 no 100.0 97.5 1.427 1.463 0.036 12 8 no 0.418 0 0
1 103 GLN QG 134 no 100.0 70.7 0.135 0.190 0.056 4 3 no 0.435 0 0
1 104 LYS QB 14 no 100.0 95.5 0.227 0.237 0.011 16 11 no 0.177 0 0
1 104 LYS QD 48 no 20.0 36.0 0.054 0.151 0.097 10 7 no 0.340 0 0
1 104 LYS QE 173 no 10.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 104 LYS QG 71 no 70.0 62.8 0.163 0.259 0.096 7 4 no 0.418 0 0
1 105 TYR QB 31 no 10.0 95.8 0.146 0.153 0.006 12 8 no 0.129 0 0
1 105 TYR QD 161 no 100.0 99.6 6.230 6.256 0.026 1 0 no 0.206 0 0
1 106 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
stop_
save_
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