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 |
|
|
437116 |
2k29   |
15691 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k29
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_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 0.748
_Stereo_assign_list.Total_e_high_states 138.942
_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 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 MET QG 92 no 35.0 99.8 0.086 0.086 0.000 8 0 no 0.051 0 0
1 5 GLY QA 110 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.321 0 0
1 6 SER QB 25 no 100.0 99.5 1.302 1.309 0.007 18 4 no 0.127 0 0
1 7 ILE QG 22 no 100.0 99.9 3.449 3.454 0.004 19 0 no 0.108 0 0
1 8 ASN QD 9 no 100.0 99.3 1.446 1.456 0.010 27 8 no 0.207 0 0
1 9 LEU QB 66 no 100.0 99.5 1.473 1.480 0.007 13 5 no 0.220 0 0
1 9 LEU QD 3 no 100.0 99.6 8.289 8.322 0.033 33 13 no 0.223 0 0
1 11 ILE QG 65 no 100.0 99.6 1.504 1.511 0.007 13 2 no 0.146 0 0
1 12 ASP QB 29 no 100.0 99.7 2.708 2.717 0.009 18 6 no 0.146 0 0
1 13 ASP QB 120 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.099 0 0
1 14 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 15 LEU QB 31 no 100.0 99.3 0.163 0.164 0.001 18 8 no 0.093 0 0
1 15 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.003 0 0
1 16 LYS QB 43 no 100.0 99.9 1.110 1.111 0.001 15 0 no 0.081 0 0
1 16 LYS QE 76 no 0.0 0.0 0.000 0.010 0.010 10 0 no 0.275 0 0
1 18 ARG QD 69 no 100.0 100.0 0.822 0.822 0.000 12 0 no 0.023 0 0
1 18 ARG QG 75 no 100.0 100.0 0.554 0.554 0.000 10 0 no 0.022 0 0
1 19 SER QB 56 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.079 0 0
1 20 TYR QB 61 no 100.0 100.0 3.531 3.533 0.001 13 0 no 0.081 0 0
1 23 LEU QB 46 no 100.0 99.8 1.025 1.027 0.002 15 4 no 0.113 0 0
1 23 LEU QD 2 no 100.0 99.9 11.318 11.330 0.013 47 11 no 0.217 0 0
1 24 GLU QB 96 no 100.0 100.0 3.133 3.133 0.000 8 1 no 0.037 0 0
1 24 GLU QG 60 no 95.0 97.3 0.286 0.294 0.008 13 0 no 0.150 0 0
1 25 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 MET QB 42 no 100.0 100.0 0.294 0.294 0.000 15 0 no 0.000 0 0
1 26 MET QG 21 no 100.0 100.0 1.995 1.996 0.001 19 0 no 0.059 0 0
1 28 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 30 PRO QD 51 no 100.0 99.9 0.596 0.597 0.000 14 3 no 0.078 0 0
1 30 PRO QG 95 no 100.0 100.0 1.019 1.019 0.000 8 1 no 0.000 0 0
1 32 GLU QB 49 no 100.0 99.6 0.945 0.949 0.004 14 1 no 0.131 0 0
1 32 GLU QG 109 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0
1 34 LEU QB 34 no 100.0 99.5 2.295 2.306 0.011 17 4 no 0.310 0 0
1 34 LEU QD 113 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 35 ARG QB 26 no 100.0 100.0 1.088 1.088 0.000 18 5 no 0.037 0 0
1 35 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.048 0 0
1 35 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 36 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 LEU QD 7 no 100.0 96.7 4.249 4.394 0.145 28 15 no 0.475 0 0
1 37 MET QB 15 no 100.0 99.7 0.887 0.889 0.003 22 1 no 0.098 0 0
1 37 MET QG 14 no 100.0 99.8 4.269 4.277 0.008 22 1 no 0.134 0 0
1 38 LEU QB 18 no 100.0 100.0 0.898 0.898 0.000 21 8 no 0.000 0 0
1 38 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 39 GLU QG 53 no 100.0 97.9 0.567 0.579 0.012 14 5 no 0.151 0 0
1 40 TYR QB 39 no 100.0 99.4 2.035 2.048 0.012 16 4 no 0.131 0 0
1 41 ILE QG 37 no 100.0 100.0 0.573 0.573 0.000 16 0 no 0.000 0 0
1 43 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 44 ASN QB 33 no 100.0 99.8 0.651 0.652 0.001 17 4 no 0.052 0 0
1 44 ASN QD 11 no 100.0 99.8 1.273 1.276 0.003 23 10 no 0.128 0 0
1 46 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 46 ARG QD 84 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.090 0 0
1 47 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.038 0 0
1 47 LEU QD 5 no 100.0 100.0 2.544 2.544 0.000 30 7 no 0.035 0 0
1 48 PRO QB 115 no 45.0 100.0 0.016 0.016 0.000 5 0 no 0.000 0 0
1 48 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 48 PRO QG 106 no 100.0 100.0 2.657 2.658 0.001 7 0 no 0.101 0 0
1 49 PHE QB 87 no 95.0 92.1 0.098 0.106 0.008 9 2 no 0.252 0 0
1 50 LYS QB 45 no 95.0 97.4 0.550 0.564 0.015 15 4 no 0.194 0 0
1 51 GLN QB 64 no 85.0 98.6 0.843 0.855 0.012 13 2 no 0.254 0 0
1 51 GLN QE 19 no 100.0 97.8 0.737 0.753 0.017 21 11 no 0.194 0 0
1 53 LEU QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 MET QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 4 MET QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 5 GLY QA 107 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.244 0 0
2 6 SER QB 24 no 100.0 99.5 1.272 1.279 0.007 18 4 no 0.107 0 0
2 7 ILE QG 23 no 100.0 99.9 3.477 3.481 0.004 19 2 no 0.095 0 0
2 8 ASN QD 8 no 100.0 98.5 1.418 1.440 0.022 27 7 no 0.255 0 0
2 9 LEU QB 47 no 100.0 99.8 1.251 1.254 0.003 15 5 no 0.148 0 0
2 9 LEU QD 71 no 100.0 0.0 0.000 0.018 0.018 12 8 no 0.255 0 0
2 11 ILE QG 63 no 100.0 99.8 1.288 1.290 0.002 13 2 no 0.106 0 0
2 12 ASP QB 28 no 100.0 99.7 2.719 2.726 0.007 18 6 no 0.177 0 0
2 13 ASP QB 117 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.095 0 0
2 14 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
2 15 LEU QB 30 no 100.0 99.3 0.156 0.157 0.001 18 8 no 0.072 0 0
2 15 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.018 0 0
2 16 LYS QB 41 no 100.0 99.9 1.066 1.067 0.001 15 0 no 0.115 0 0
2 16 LYS QE 74 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.271 0 0
2 18 ARG QD 68 no 100.0 100.0 0.887 0.887 0.000 12 0 no 0.039 0 0
2 18 ARG QG 73 no 100.0 100.0 0.525 0.525 0.000 10 0 no 0.018 0 0
2 19 SER QB 54 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.061 0 0
2 20 TYR QB 59 no 100.0 100.0 3.548 3.549 0.001 13 0 no 0.072 0 0
2 23 LEU QB 44 no 100.0 99.7 0.885 0.888 0.003 15 4 no 0.129 0 0
2 23 LEU QD 1 no 100.0 99.9 10.992 10.999 0.008 47 11 no 0.186 0 0
2 24 GLU QB 94 no 100.0 100.0 3.073 3.073 0.000 8 1 no 0.041 0 0
2 24 GLU QG 58 no 95.0 99.0 0.500 0.505 0.005 13 0 no 0.132 0 0
2 25 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 26 MET QB 40 no 100.0 99.6 0.422 0.424 0.002 15 0 no 0.176 0 0
2 26 MET QG 20 no 95.0 100.0 1.635 1.635 0.000 19 0 no 0.036 0 0
2 28 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 30 PRO QD 50 no 100.0 99.9 0.603 0.603 0.000 14 3 no 0.063 0 0
2 30 PRO QG 93 no 100.0 99.9 1.133 1.134 0.001 8 1 no 0.154 0 0
2 32 GLU QB 48 no 100.0 99.5 0.987 0.991 0.005 14 1 no 0.109 0 0
2 32 GLU QG 67 no 100.0 98.9 1.136 1.149 0.013 12 0 no 0.230 0 0
2 34 LEU QB 35 no 100.0 100.0 2.081 2.082 0.001 17 5 no 0.085 0 0
2 34 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 35 ARG QB 27 no 100.0 99.9 1.088 1.089 0.001 18 6 no 0.088 0 0
2 35 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.051 0 0
2 35 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
2 36 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 36 LEU QD 6 no 100.0 96.3 3.938 4.088 0.150 28 15 no 0.494 0 0
2 37 MET QB 13 no 100.0 99.6 0.907 0.911 0.004 22 1 no 0.111 0 0
2 37 MET QG 12 no 100.0 99.8 4.366 4.374 0.008 22 1 no 0.146 0 0
2 38 LEU QB 17 no 100.0 100.0 0.896 0.896 0.000 21 8 no 0.000 0 0
2 38 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
2 39 GLU QG 52 no 100.0 98.2 0.550 0.560 0.010 14 5 no 0.138 0 0
2 40 TYR QB 38 no 100.0 99.5 2.024 2.034 0.010 16 4 no 0.134 0 0
2 41 ILE QG 36 no 100.0 100.0 0.590 0.590 0.000 16 0 no 0.014 0 0
2 43 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.062 0 0
2 44 ASN QB 32 no 100.0 99.7 0.692 0.694 0.002 17 4 no 0.083 0 0
2 44 ASN QD 10 no 100.0 99.9 1.349 1.351 0.002 23 10 no 0.100 0 0
2 46 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 46 ARG QD 82 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.062 0 0
2 47 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
2 47 LEU QD 4 no 100.0 99.9 2.696 2.698 0.001 30 7 no 0.134 0 0
2 48 PRO QB 114 no 35.0 100.0 0.018 0.018 0.000 5 0 no 0.000 0 0
2 48 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 48 PRO QG 105 no 100.0 99.9 2.964 2.966 0.002 7 0 no 0.090 0 0
2 49 PHE QB 86 no 95.0 98.5 0.130 0.132 0.002 9 2 no 0.191 0 0
2 50 LYS QB 79 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.170 0 0
2 51 GLN QB 62 no 75.0 98.1 0.289 0.294 0.006 13 2 no 0.173 0 0
2 51 GLN QE 16 no 100.0 97.8 1.366 1.397 0.031 22 11 no 0.347 0 0
2 53 LEU QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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