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 |
|
|
514435 |
2lf0   |
17735 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lf0
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 1.179
_Stereo_assign_list.Total_e_high_states 438.326
_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 5 LYS QB 150 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 5 LYS QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 ASN QB 154 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.230 0 0
1 10 ASN QD 153 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.159 0 0
1 11 GLU QB 115 no 100.0 100.0 1.119 1.119 0.000 10 0 no 0.061 0 0
1 12 ILE QG 103 no 100.0 99.4 0.330 0.332 0.002 12 2 no 0.081 0 0
1 14 ARG QB 83 no 100.0 98.5 1.077 1.094 0.017 14 6 no 0.253 0 0
1 14 ARG QD 92 no 100.0 98.0 0.189 0.193 0.004 13 4 no 0.143 0 0
1 14 ARG QG 70 no 100.0 99.5 2.366 2.377 0.011 15 2 no 0.148 0 0
1 15 LEU QB 79 no 100.0 99.9 3.453 3.457 0.004 14 3 no 0.140 0 0
1 15 LEU QD 29 no 100.0 99.9 11.668 11.684 0.016 23 7 no 0.238 0 0
1 17 ASP QB 78 no 100.0 99.2 1.038 1.047 0.009 14 3 no 0.178 0 0
1 18 ARG QB 54 no 100.0 99.6 4.282 4.301 0.018 18 10 no 0.214 0 0
1 18 ARG QD 82 no 95.0 99.3 0.293 0.295 0.002 14 6 no 0.128 0 0
1 18 ARG QG 88 no 65.0 99.9 0.028 0.028 0.000 13 2 no 0.026 0 0
1 19 LEU QD 10 no 100.0 100.0 15.150 15.151 0.001 33 12 no 0.092 0 0
1 20 ASP QB 60 no 100.0 99.7 1.130 1.133 0.003 16 1 no 0.151 0 0
1 22 ILE QG 110 no 40.0 100.0 0.084 0.084 0.000 11 3 no 0.000 0 0
1 23 ARG QB 131 no 100.0 100.0 0.060 0.060 0.000 8 2 no 0.000 0 0
1 23 ARG QG 94 no 100.0 100.0 1.050 1.050 0.000 13 5 no 0.058 0 0
1 24 HIS QB 61 no 5.0 1.1 0.000 0.029 0.028 16 2 no 0.267 0 0
1 25 GLN QB 97 no 100.0 98.4 0.870 0.884 0.015 13 7 no 0.198 0 0
1 25 GLN QE 74 no 100.0 99.8 1.280 1.281 0.002 15 7 no 0.127 0 0
1 25 GLN QG 143 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.061 0 0
1 26 GLN QB 52 no 100.0 99.9 1.649 1.649 0.001 18 7 no 0.127 0 0
1 26 GLN QE 31 no 90.0 99.8 0.194 0.194 0.000 22 12 no 0.062 0 0
1 26 GLN QG 30 no 100.0 99.4 0.834 0.839 0.005 23 11 no 0.217 0 0
1 28 ASP QB 121 no 100.0 96.5 0.295 0.306 0.011 10 2 no 0.168 0 0
1 29 LEU QB 63 no 75.0 99.6 0.257 0.258 0.001 16 5 no 0.125 0 0
1 29 LEU QD 26 no 100.0 99.7 8.418 8.442 0.024 24 10 no 0.194 0 0
1 30 SER QB 28 no 100.0 97.7 0.811 0.830 0.019 23 6 no 0.252 0 0
1 31 LEU QB 66 no 100.0 99.5 0.399 0.401 0.002 16 7 no 0.155 0 0
1 31 LEU QD 48 no 35.0 90.7 0.401 0.442 0.041 19 8 no 0.252 0 0
1 32 VAL QG 34 no 100.0 99.9 9.583 9.590 0.008 21 8 no 0.176 0 0
1 33 GLU QB 142 no 100.0 98.2 0.044 0.044 0.001 7 2 no 0.126 0 0
1 36 ASP QB 76 no 100.0 0.0 0.000 0.003 0.003 14 2 no 0.179 0 0
1 38 TYR QB 37 no 100.0 99.0 1.235 1.248 0.012 20 3 no 0.198 0 0
1 40 GLU QG 45 no 100.0 98.7 1.535 1.556 0.020 19 2 no 0.179 0 0
1 41 LEU QB 24 no 100.0 99.8 1.249 1.252 0.003 25 10 no 0.124 0 0
1 41 LEU QD 6 no 100.0 99.9 13.737 13.747 0.010 44 20 no 0.256 0 0
1 42 GLU QB 118 no 100.0 99.6 3.337 3.350 0.012 10 1 no 0.168 0 0
1 42 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 43 LYS QG 69 no 100.0 99.8 4.067 4.075 0.008 15 1 no 0.135 0 0
1 44 GLU QB 114 no 100.0 94.6 0.180 0.191 0.010 10 0 no 0.236 0 0
1 44 GLU QG 109 no 90.0 99.6 0.076 0.077 0.000 11 1 no 0.064 0 0
1 45 LYS QB 42 no 100.0 100.0 0.525 0.525 0.000 20 10 no 0.000 0 0
1 45 LYS QD 59 no 100.0 99.5 1.748 1.757 0.009 17 10 no 0.242 0 0
1 45 LYS QE 112 no 80.0 99.3 0.035 0.035 0.000 11 4 no 0.056 0 0
1 45 LYS QG 49 no 90.0 99.4 0.672 0.676 0.004 19 10 no 0.163 0 0
1 48 LEU QB 13 no 100.0 99.5 2.439 2.451 0.013 31 11 no 0.184 0 0
1 48 LEU QD 9 no 100.0 99.9 17.344 17.354 0.011 34 14 no 0.167 0 0
1 49 GLU QB 147 no 100.0 98.4 0.112 0.114 0.002 6 0 no 0.087 0 0
1 49 GLU QG 18 no 100.0 99.5 3.785 3.805 0.019 28 11 no 0.242 0 0
1 51 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 51 GLU QG 62 no 100.0 96.2 0.667 0.694 0.027 16 3 no 0.184 0 0
1 52 ILE QG 87 no 100.0 99.8 3.398 3.405 0.007 13 0 no 0.162 0 0
1 54 ARG QB 96 no 100.0 99.7 0.921 0.924 0.003 13 6 no 0.154 0 0
1 54 ARG QD 106 no 90.0 98.7 0.219 0.222 0.003 12 6 no 0.125 0 0
1 54 ARG QG 124 no 100.0 100.0 2.119 2.120 0.000 9 2 no 0.060 0 0
1 55 LEU QB 136 no 100.0 17.7 0.000 0.000 0.000 8 4 no 0.035 0 0
1 55 LEU QD 84 no 100.0 99.9 10.518 10.524 0.006 14 7 no 0.201 0 0
1 56 ARG QG 100 no 100.0 97.6 1.082 1.109 0.026 12 1 no 0.296 0 0
1 57 GLU QG 25 no 100.0 99.9 3.365 3.370 0.004 24 9 no 0.156 0 0
1 58 VAL QG 8 no 100.0 100.0 26.040 26.052 0.012 34 14 no 0.193 0 0
1 59 HIS QB 123 no 40.0 86.1 0.039 0.045 0.006 9 2 no 0.148 0 0
1 61 GLN QB 149 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 GLN QE 57 no 100.0 95.6 0.171 0.179 0.008 17 8 no 0.193 0 0
1 61 GLN QG 90 no 100.0 99.9 1.935 1.937 0.002 13 4 no 0.156 0 0
1 62 LYS QB 126 no 90.0 98.5 0.918 0.933 0.014 9 3 no 0.235 0 0
1 62 LYS QG 120 no 85.0 99.9 0.316 0.316 0.000 10 2 no 0.094 0 0
1 63 LEU QB 107 no 60.0 100.0 0.126 0.126 0.000 12 7 no 0.000 0 0
1 63 LEU QD 53 no 100.0 99.7 5.822 5.839 0.016 18 8 no 0.239 0 0
1 65 LYS QB 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 GLU QB 111 no 95.0 98.6 1.543 1.565 0.022 11 4 no 0.267 0 0
1 66 GLU QG 72 no 70.0 97.0 0.757 0.780 0.023 15 5 no 0.293 0 0
1 68 GLN QB 135 no 25.0 100.0 0.004 0.004 0.000 8 4 no 0.000 0 0
1 68 GLN QE 127 no 95.0 99.7 2.169 2.175 0.006 9 6 no 0.148 0 0
1 68 GLN QG 95 no 90.0 98.2 0.126 0.128 0.002 13 6 no 0.165 0 0
1 69 LYS QG 102 no 75.0 93.0 0.207 0.223 0.016 12 2 no 0.230 0 0
1 70 LEU QB 22 no 85.0 95.1 0.200 0.210 0.010 26 11 no 0.216 0 0
1 70 LEU QD 2 no 100.0 99.9 17.244 17.260 0.016 55 26 no 0.260 0 0
1 71 MET QB 151 no 100.0 100.0 0.086 0.086 0.000 4 0 no 0.000 0 0
1 71 MET QG 44 no 95.0 99.3 1.847 1.861 0.014 19 2 no 0.222 0 0
1 72 LYS QB 89 no 100.0 100.0 0.063 0.063 0.000 13 4 no 0.000 0 0
1 72 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 72 LYS QG 99 no 100.0 0.0 0.000 0.001 0.001 12 1 no 0.064 0 0
1 73 MET QB 21 no 100.0 99.9 4.145 4.147 0.002 27 11 no 0.125 0 0
1 73 MET QG 20 no 100.0 99.8 3.737 3.745 0.007 27 11 no 0.168 0 0
1 74 PRO QB 128 no 100.0 98.9 0.372 0.376 0.004 8 0 no 0.170 0 0
1 74 PRO QD 35 no 95.0 96.9 0.089 0.092 0.003 21 9 no 0.157 0 0
1 74 PRO QG 51 no 100.0 98.6 0.176 0.178 0.003 18 6 no 0.196 0 0
1 75 PHE QB 27 no 100.0 99.3 2.648 2.667 0.019 23 2 no 0.192 0 0
1 76 GLN QB 41 no 100.0 100.0 0.695 0.695 0.000 20 8 no 0.028 0 0
1 76 GLN QE 85 no 100.0 99.9 2.425 2.428 0.004 14 8 no 0.113 0 0
1 76 GLN QG 130 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.066 0 0
1 77 ARG QB 117 no 100.0 100.0 0.051 0.051 0.000 10 1 no 0.000 0 0
1 77 ARG QD 116 no 25.0 40.1 0.003 0.007 0.004 10 1 no 0.162 0 0
1 77 ARG QG 86 no 45.0 99.9 0.206 0.206 0.000 13 0 no 0.062 0 0
1 79 ILE QG 11 no 100.0 99.9 3.978 3.983 0.005 32 13 no 0.155 0 0
1 81 LYS QB 139 no 85.0 99.9 0.319 0.319 0.000 7 0 no 0.066 0 0
1 81 LYS QG 141 no 100.0 100.0 0.002 0.002 0.000 7 1 no 0.137 0 0
1 82 LYS QG 145 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 GLU QB 46 no 100.0 99.8 1.908 1.912 0.004 19 6 no 0.149 0 0
1 83 GLU QG 33 no 100.0 99.4 0.586 0.589 0.003 21 6 no 0.153 0 0
1 84 GLN QB 105 no 100.0 99.8 1.295 1.298 0.003 12 4 no 0.137 0 0
1 84 GLN QE 68 no 100.0 99.5 0.690 0.694 0.003 16 9 no 0.131 0 0
1 84 GLN QG 40 no 100.0 100.0 1.748 1.749 0.001 20 8 no 0.071 0 0
1 86 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.046 0 0
1 87 MET QB 132 no 95.0 98.4 0.429 0.436 0.007 8 3 no 0.264 0 0
1 87 MET QG 93 no 70.0 98.1 0.244 0.249 0.005 13 5 no 0.242 0 0
1 88 GLY QA 73 no 100.0 99.4 6.053 6.089 0.036 15 6 no 0.255 0 0
1 89 LYS QB 101 no 100.0 98.7 1.343 1.360 0.017 12 2 no 0.185 0 0
1 89 LYS QG 98 no 100.0 99.5 0.595 0.598 0.003 12 1 no 0.122 0 0
1 90 LEU QB 39 no 100.0 99.6 1.895 1.902 0.007 20 8 no 0.163 0 0
1 90 LEU QD 3 no 100.0 99.9 21.902 21.917 0.015 48 25 no 0.177 0 0
1 91 LYS QB 104 no 100.0 99.4 4.544 4.572 0.028 12 4 no 0.255 0 0
1 91 LYS QG 47 no 100.0 99.9 3.125 3.129 0.004 19 7 no 0.160 0 0
1 92 LYS QG 137 no 100.0 0.0 0.000 0.009 0.009 7 0 no 0.195 0 0
1 93 SER QB 133 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.194 0 0
1 94 VAL QG 4 no 100.0 99.9 17.050 17.060 0.010 47 14 no 0.170 0 0
1 95 ARG QG 144 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.251 0 0
1 96 GLY QA 159 no 5.0 58.2 0.001 0.002 0.001 2 2 no 0.102 0 0
1 97 LEU QB 43 no 100.0 99.0 0.876 0.885 0.009 20 12 no 0.192 0 0
1 97 LEU QD 1 no 100.0 99.9 36.462 36.482 0.020 64 28 no 0.206 0 0
1 98 VAL QG 16 no 100.0 100.0 19.083 19.087 0.005 30 11 no 0.231 0 0
1 99 VAL QG 5 no 100.0 99.9 20.547 20.565 0.018 45 22 no 0.242 0 0
1 100 VAL QG 12 no 100.0 100.0 21.339 21.345 0.006 32 15 no 0.186 0 0
1 101 HIS QB 50 no 100.0 99.8 1.559 1.562 0.003 18 3 no 0.115 0 0
1 102 PRO QB 113 no 100.0 99.9 1.628 1.629 0.001 11 6 no 0.110 0 0
1 102 PRO QD 71 no 100.0 99.9 0.137 0.137 0.000 15 5 no 0.034 0 0
1 102 PRO QG 80 no 100.0 99.9 1.537 1.537 0.001 14 4 no 0.072 0 0
1 103 MET QB 125 no 100.0 99.9 1.484 1.486 0.001 9 3 no 0.080 0 0
1 103 MET QG 81 no 80.0 87.5 0.124 0.142 0.018 14 6 no 0.173 0 0
1 106 LEU QB 67 no 100.0 99.2 3.126 3.152 0.026 16 8 no 0.260 0 0
1 106 LEU QD 36 no 100.0 99.7 7.247 7.272 0.025 21 11 no 0.267 0 0
1 107 GLY QA 17 no 100.0 99.8 5.092 5.103 0.012 29 16 no 0.225 0 0
1 108 ARG QB 122 no 100.0 99.9 0.350 0.350 0.000 9 1 no 0.070 0 0
1 108 ARG QD 119 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.082 0 0
1 108 ARG QG 77 no 100.0 96.9 0.644 0.665 0.021 14 3 no 0.275 0 0
1 109 GLU QB 75 no 100.0 99.4 1.275 1.283 0.008 14 2 no 0.239 0 0
1 110 MET QB 38 no 100.0 100.0 3.250 3.251 0.001 20 8 no 0.114 0 0
1 110 MET QG 23 no 100.0 99.1 3.070 3.099 0.028 25 10 no 0.274 0 0
1 112 LEU QB 56 no 100.0 100.0 0.293 0.293 0.000 17 8 no 0.000 0 0
1 112 LEU QD 7 no 100.0 99.8 10.385 10.402 0.017 41 15 no 0.186 0 0
1 113 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QG 129 no 100.0 95.7 0.496 0.518 0.022 8 1 no 0.266 0 0
1 114 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLU QG 108 no 25.0 99.1 0.234 0.236 0.002 11 0 no 0.120 0 0
1 115 MET QB 58 no 100.0 98.9 1.729 1.748 0.019 17 9 no 0.180 0 0
1 115 MET QG 15 no 100.0 99.9 3.146 3.148 0.003 31 13 no 0.085 0 0
1 117 GLY QA 14 no 100.0 100.0 3.804 3.804 0.000 31 12 no 0.049 0 0
1 118 PHE QB 19 no 100.0 98.1 0.362 0.368 0.007 28 15 no 0.168 0 0
1 119 SER QB 32 no 100.0 98.7 0.758 0.768 0.010 21 6 no 0.190 0 0
1 120 LYS QB 65 no 100.0 96.7 0.292 0.302 0.010 16 6 no 0.172 0 0
1 120 LYS QG 64 no 100.0 99.5 2.013 2.023 0.010 16 6 no 0.196 0 0
1 123 PHE QB 55 no 50.0 94.8 0.221 0.233 0.012 17 8 no 0.264 0 0
stop_
save_
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