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 |
|
|
524192 |
2lgx   |
17827 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_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 5.898
_Stereo_assign_list.Total_e_high_states 319.513
_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 8 MET QB 118 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.016 0 0
1 8 MET QG 117 no 100.0 0.0 0.000 0.011 0.011 3 0 no 0.130 0 0
1 10 LEU QB 39 no 100.0 80.0 0.492 0.615 0.123 9 4 no 0.603 0 3
1 10 LEU QD 38 no 10.0 42.7 0.037 0.086 0.049 9 4 no 0.298 0 0
1 11 ASP QB 102 no 100.0 92.7 1.004 1.083 0.079 4 0 no 0.392 0 0
1 12 GLY QA 116 no 60.0 54.8 0.048 0.087 0.039 3 0 no 0.321 0 0
1 13 ILE QG 58 no 100.0 98.3 0.683 0.696 0.012 7 2 no 0.268 0 0
1 14 ARG QB 70 no 90.0 82.3 0.545 0.663 0.117 6 2 no 0.598 0 2
1 14 ARG QD 85 no 100.0 96.5 1.434 1.487 0.052 5 2 no 0.330 0 0
1 14 ARG QG 101 no 100.0 98.5 1.278 1.297 0.019 4 0 no 0.369 0 0
1 15 MET QB 115 no 45.0 15.1 0.007 0.049 0.042 3 0 no 0.390 0 0
1 15 MET QG 44 no 100.0 96.5 1.005 1.041 0.036 8 2 no 0.376 0 0
1 16 PRO QB 89 no 100.0 99.0 0.678 0.685 0.007 5 3 no 0.223 0 0
1 16 PRO QD 69 no 75.0 100.0 0.068 0.068 0.000 6 2 no 0.010 0 0
1 16 PRO QG 124 no 100.0 97.2 1.469 1.512 0.043 3 1 no 0.329 0 0
1 17 ASP QB 103 no 100.0 100.0 0.002 0.002 0.000 4 1 no 0.168 0 0
1 18 GLY QA 72 no 100.0 98.5 0.024 0.024 0.000 6 3 no 0.213 0 0
1 19 CYS QB 59 no 100.0 98.9 2.828 2.858 0.030 7 5 no 0.376 0 0
1 20 TYR QB 65 no 100.0 99.5 1.697 1.704 0.008 6 1 no 0.165 0 0
1 22 ASP QB 78 no 95.0 93.0 0.384 0.413 0.029 5 0 no 0.372 0 0
1 23 GLY QA 114 no 100.0 37.0 0.009 0.024 0.015 3 0 no 0.304 0 0
1 25 TRP QB 63 no 100.0 98.5 0.017 0.017 0.000 6 0 no 0.050 0 0
1 26 GLU QB 50 no 100.0 99.0 5.195 5.249 0.054 7 0 no 0.263 0 0
1 26 GLU QG 33 no 100.0 97.6 2.464 2.526 0.062 9 0 no 0.260 0 0
1 27 LEU QB 15 no 100.0 97.4 5.272 5.411 0.140 13 5 no 0.350 0 0
1 27 LEU QD 5 no 90.0 94.7 2.004 2.116 0.112 21 4 no 0.564 0 3
1 28 SER QB 51 no 100.0 96.9 1.166 1.203 0.037 7 1 no 0.224 0 0
1 29 VAL QG 6 no 100.0 99.4 13.578 13.660 0.082 20 6 no 0.224 0 0
1 30 HIS QB 11 no 100.0 88.3 0.932 1.055 0.123 15 6 no 0.247 0 0
1 31 VAL QG 3 no 100.0 99.4 14.048 14.134 0.086 23 2 no 0.302 0 0
1 34 VAL QG 49 no 95.0 99.0 3.436 3.472 0.036 7 0 no 0.600 0 1
1 35 ASN QB 77 no 100.0 92.5 2.456 2.655 0.199 5 0 no 0.270 0 0
1 36 ARG QB 57 no 100.0 98.0 2.270 2.316 0.046 7 2 no 0.311 0 0
1 36 ARG QD 111 no 75.0 98.8 0.105 0.106 0.001 4 2 no 0.128 0 0
1 36 ARG QG 62 no 90.0 99.0 0.815 0.823 0.008 6 0 no 0.271 0 0
1 37 ASP QB 48 no 100.0 98.5 2.544 2.584 0.040 7 0 no 0.221 0 0
1 38 VAL QG 100 no 100.0 90.0 0.439 0.487 0.049 4 0 no 0.270 0 0
1 40 LEU QB 18 no 100.0 99.0 1.902 1.921 0.019 13 7 no 0.215 0 0
1 40 LEU QD 2 no 100.0 98.2 7.702 7.842 0.141 24 7 no 0.306 0 0
1 41 ARG QB 123 no 95.0 78.5 0.271 0.346 0.074 3 1 no 0.545 0 1
1 41 ARG QD 122 no 100.0 97.0 1.352 1.394 0.042 3 1 no 0.889 0 1
1 41 ARG QG 126 no 80.0 83.6 0.744 0.889 0.145 2 0 no 0.777 0 5
1 42 VAL QG 35 no 100.0 98.0 0.012 0.012 0.000 9 2 no 0.141 0 0
1 44 GLY QA 20 no 100.0 98.7 0.459 0.465 0.006 11 3 no 0.118 0 0
1 45 GLU QB 113 no 100.0 96.6 1.342 1.389 0.047 3 0 no 0.214 0 0
1 45 GLU QG 41 no 100.0 99.6 6.528 6.555 0.027 8 1 no 0.195 0 0
1 46 VAL QG 9 no 100.0 99.5 19.187 19.289 0.102 17 3 no 0.283 0 0
1 47 HIS QB 32 no 100.0 99.3 1.938 1.952 0.014 9 0 no 0.174 0 0
1 48 ILE QG 47 no 100.0 97.7 1.538 1.574 0.036 7 0 no 0.262 0 0
1 49 GLY QA 99 no 100.0 98.9 2.760 2.789 0.029 4 0 no 0.234 0 0
1 50 GLY QA 34 no 100.0 99.7 2.417 2.424 0.008 9 2 no 0.131 0 0
1 51 VAL QG 25 no 100.0 97.7 4.598 4.706 0.108 10 1 no 0.320 0 0
1 52 MET QB 98 no 70.0 86.6 0.254 0.293 0.039 4 0 no 0.226 0 0
1 52 MET QG 64 no 95.0 97.7 1.137 1.164 0.026 6 1 no 0.438 0 0
1 53 LEU QB 110 no 100.0 99.6 0.003 0.003 0.000 4 2 no 0.079 0 0
1 53 LEU QD 56 no 100.0 99.4 0.733 0.738 0.005 7 2 no 0.110 0 0
1 54 LYS QB 37 no 100.0 95.8 0.925 0.966 0.041 9 4 no 0.215 0 0
1 54 LYS QD 109 no 100.0 99.1 3.072 3.100 0.028 4 2 no 0.284 0 0
1 54 LYS QE 88 no 100.0 99.8 2.127 2.131 0.004 5 3 no 0.087 0 0
1 54 LYS QG 81 no 100.0 98.0 3.069 3.132 0.063 5 1 no 0.273 0 0
1 55 LEU QB 28 no 100.0 98.1 2.066 2.107 0.040 10 4 no 0.306 0 0
1 55 LEU QD 1 no 100.0 99.2 15.539 15.656 0.118 38 10 no 0.360 0 0
1 56 VAL QG 43 no 100.0 98.6 9.919 10.057 0.138 8 2 no 0.395 0 0
1 57 GLU QB 97 no 100.0 99.7 0.887 0.890 0.003 4 0 no 0.109 0 0
1 57 GLU QG 76 no 100.0 88.8 0.421 0.474 0.053 5 0 no 0.258 0 0
1 58 LYS QB 84 no 100.0 69.1 0.072 0.105 0.032 5 2 no 0.222 0 0
1 58 LYS QD 80 no 100.0 96.3 2.185 2.268 0.083 5 1 no 0.231 0 0
1 58 LYS QE 83 no 100.0 99.9 2.679 2.682 0.003 5 2 no 0.132 0 0
1 58 LYS QG 121 no 100.0 99.9 1.246 1.247 0.002 3 1 no 0.086 0 0
1 59 LEU QD 96 no 100.0 91.5 0.504 0.550 0.047 4 0 no 0.494 0 0
1 63 LYS QB 31 no 100.0 99.4 1.947 1.959 0.012 10 6 no 0.185 0 0
1 63 LYS QD 108 no 100.0 99.8 4.010 4.020 0.009 4 2 no 0.211 0 0
1 63 LYS QE 30 no 100.0 99.6 2.440 2.450 0.010 10 6 no 0.185 0 0
1 63 LYS QG 107 no 100.0 100.0 0.746 0.746 0.000 4 2 no 0.000 0 0
1 64 ASP QB 40 no 100.0 97.6 1.908 1.954 0.046 8 0 no 0.350 0 0
1 65 TRP QB 55 no 80.0 75.9 0.391 0.516 0.124 7 2 no 0.578 0 2
1 66 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASP QB 125 no 100.0 99.3 0.834 0.839 0.006 2 0 no 0.237 0 0
1 68 HIS QB 94 no 45.0 97.1 0.659 0.678 0.020 4 0 no 0.164 0 0
1 70 LEU QB 87 no 100.0 99.9 0.314 0.314 0.000 5 3 no 0.053 0 0
1 70 LEU QD 7 no 100.0 99.6 20.596 20.685 0.089 19 5 no 0.286 0 0
1 71 TRP QB 61 no 100.0 10.7 0.003 0.023 0.021 6 0 no 0.233 0 0
1 72 TRP QB 23 no 100.0 95.5 1.697 1.777 0.079 11 4 no 0.682 0 3
1 73 GLU QB 93 no 70.0 72.1 0.278 0.386 0.108 4 0 no 0.611 0 6
1 73 GLU QG 75 no 100.0 0.0 0.000 0.014 0.014 5 0 no 0.187 0 0
1 74 LYS QB 68 no 100.0 99.1 2.050 2.069 0.019 6 2 no 0.272 0 0
1 74 LYS QD 120 no 65.0 20.9 0.020 0.095 0.075 3 1 no 0.359 0 0
1 74 LYS QE 106 no 100.0 98.9 1.226 1.239 0.014 4 2 no 0.153 0 0
1 74 LYS QG 79 no 100.0 97.9 1.698 1.735 0.037 5 1 no 0.160 0 0
1 75 LYS QG 127 no 50.0 100.0 0.199 0.199 0.000 1 0 no 0.037 0 0
1 76 ARG QB 67 no 100.0 90.4 0.040 0.044 0.004 6 2 no 0.156 0 0
1 76 ARG QD 66 no 100.0 99.6 3.151 3.164 0.013 6 2 no 0.203 0 0
1 78 TRP QB 74 no 100.0 92.1 1.271 1.381 0.110 5 0 no 0.338 0 0
1 79 LEU QB 105 no 100.0 100.0 0.002 0.002 0.000 4 2 no 0.070 0 0
1 79 LEU QD 4 no 100.0 99.2 14.036 14.144 0.108 23 7 no 0.271 0 0
1 80 LEU QB 104 no 100.0 99.0 0.033 0.033 0.000 4 2 no 0.236 0 0
1 80 LEU QD 27 no 100.0 99.2 6.277 6.326 0.050 10 2 no 0.227 0 0
1 81 LYS QB 73 no 100.0 98.4 2.704 2.747 0.044 6 4 no 0.210 0 0
1 81 LYS QD 54 no 100.0 81.6 0.571 0.699 0.128 7 2 no 0.272 0 0
1 81 LYS QE 17 no 100.0 97.8 6.973 7.129 0.156 13 6 no 0.327 0 0
1 81 LYS QG 22 no 100.0 97.1 1.724 1.776 0.052 11 4 no 0.216 0 0
1 83 HIS QB 92 no 90.0 97.9 1.179 1.204 0.025 4 0 no 0.209 0 0
1 84 TRP QB 91 no 100.0 82.6 0.534 0.647 0.113 4 0 no 0.308 0 0
1 86 LEU QB 71 no 100.0 84.7 0.026 0.031 0.005 6 3 no 0.317 0 0
1 86 LEU QD 12 no 100.0 96.6 4.851 5.021 0.170 14 4 no 0.449 0 0
1 87 ASP QB 14 no 100.0 95.4 2.593 2.717 0.124 13 0 no 0.335 0 0
1 88 LYS QB 21 no 100.0 99.2 0.857 0.864 0.007 11 4 no 0.124 0 0
1 88 LYS QD 53 no 100.0 98.0 3.008 3.070 0.062 7 2 no 0.363 0 0
1 88 LYS QE 36 no 100.0 97.3 5.062 5.205 0.143 9 4 no 0.457 0 0
1 88 LYS QG 42 no 100.0 93.5 0.792 0.848 0.055 8 2 no 0.227 0 0
1 89 TYR QB 19 no 100.0 97.7 0.131 0.134 0.003 12 2 no 0.118 0 0
1 90 GLY QA 112 no 100.0 98.2 0.327 0.333 0.006 3 0 no 0.092 0 0
1 91 ILE QG 60 no 100.0 100.0 1.704 1.704 0.000 6 0 no 0.000 0 0
1 92 GLN QB 52 no 100.0 99.5 3.066 3.080 0.014 7 2 no 0.144 0 0
1 92 GLN QE 46 no 100.0 99.2 0.108 0.108 0.001 8 4 no 0.108 0 0
1 92 GLN QG 26 no 100.0 99.1 3.222 3.249 0.028 10 2 no 0.131 0 0
1 94 ASP QB 90 no 100.0 96.7 0.565 0.585 0.019 4 0 no 0.172 0 0
1 96 LYS QB 45 no 100.0 97.8 2.368 2.422 0.054 8 4 no 0.232 0 0
1 96 LYS QD 82 no 100.0 100.0 5.589 5.590 0.001 5 2 no 0.031 0 0
1 96 LYS QE 86 no 100.0 98.8 4.214 4.265 0.051 5 3 no 0.232 0 0
1 96 LYS QG 119 no 100.0 100.0 0.837 0.837 0.000 3 1 no 0.016 0 0
1 97 LEU QB 29 no 100.0 99.2 0.747 0.753 0.006 10 6 no 0.096 0 0
1 97 LEU QD 10 no 100.0 99.6 15.815 15.880 0.065 17 6 no 0.215 0 0
1 98 GLN QB 16 no 100.0 92.9 1.254 1.350 0.096 13 6 no 0.236 0 0
1 98 GLN QE 24 no 100.0 95.4 0.551 0.578 0.027 11 8 no 0.233 0 0
1 98 GLN QG 8 no 100.0 99.1 6.124 6.179 0.055 18 9 no 0.247 0 0
1 99 PHE QB 13 no 90.0 72.8 0.281 0.386 0.105 14 6 no 0.314 0 0
stop_
save_
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