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 |
|
|
430739 |
2jow   |
15206 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jow
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 2.904
_Stereo_assign_list.Total_e_high_states 237.933
_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 PRO QD 42 no 100.0 0.0 0.000 0.030 0.030 6 0 no 0.211 0 0
1 5 TRP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 8 TYR QB 76 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.101 0 0
1 9 LEU QB 50 no 100.0 100.0 0.365 0.365 0.000 5 2 no 0.028 0 0
1 9 LEU QD 21 no 100.0 99.0 3.572 3.609 0.037 10 2 no 0.243 0 0
1 10 ASP QB 75 no 70.0 100.0 0.088 0.088 0.000 2 0 no 0.000 0 0
1 11 ASP QB 74 no 100.0 100.0 0.116 0.116 0.000 2 0 no 0.000 0 0
1 12 VAL QG 73 no 100.0 99.9 1.021 1.022 0.001 2 0 no 0.090 0 0
1 13 SER QB 56 no 100.0 100.0 0.289 0.289 0.000 4 0 no 0.000 0 0
1 16 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 17 ASP QB 71 no 100.0 100.0 0.110 0.110 0.000 2 0 no 0.000 0 0
1 19 GLY QA 70 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.133 0 0
1 20 VAL QG 69 no 100.0 100.0 0.299 0.299 0.000 2 0 no 0.000 0 0
1 21 ASP QB 18 no 100.0 95.1 1.407 1.479 0.072 12 0 no 0.205 0 0
1 22 ASN QB 68 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.114 0 0
1 23 LEU QB 35 no 100.0 93.0 0.047 0.050 0.004 8 4 no 0.097 0 0
1 23 LEU QD 2 no 95.0 93.6 1.465 1.566 0.101 35 13 no 0.218 0 0
1 24 GLN QB 64 no 100.0 100.0 0.597 0.597 0.000 3 0 no 0.000 0 0
1 26 GLN QB 63 no 95.0 92.6 0.113 0.122 0.009 3 0 no 0.121 0 0
1 26 GLN QG 79 no 25.0 100.0 0.228 0.228 0.000 1 0 no 0.000 0 0
1 27 VAL QG 6 no 100.0 99.9 30.259 30.289 0.030 26 11 no 0.382 0 0
1 29 GLU QB 10 no 100.0 97.8 5.756 5.887 0.130 18 4 no 0.231 0 0
1 29 GLU QG 37 no 100.0 99.3 6.893 6.939 0.046 7 1 no 0.140 0 0
1 31 LEU QB 22 no 100.0 100.0 0.093 0.093 0.000 10 3 no 0.000 0 0
1 31 LEU QD 7 no 100.0 99.3 22.571 22.721 0.150 23 8 no 0.236 0 0
1 32 ASP QB 24 no 100.0 96.5 1.102 1.141 0.040 10 4 no 0.229 0 0
1 33 LYS QB 49 no 100.0 97.5 1.105 1.134 0.028 5 0 no 0.217 0 0
1 33 LYS QD 80 no 100.0 99.6 2.748 2.758 0.010 1 1 no 0.120 0 0
1 33 LYS QG 48 no 100.0 9.3 0.001 0.014 0.013 6 4 no 0.166 0 0
1 34 LEU QB 51 no 100.0 97.7 0.990 1.013 0.023 5 3 no 0.179 0 0
1 34 LEU QD 4 no 100.0 99.4 26.633 26.781 0.148 31 17 no 0.730 0 2
1 37 LYS QB 11 no 100.0 98.2 5.347 5.447 0.101 17 12 no 0.261 0 0
1 37 LYS QE 52 no 95.0 1.9 0.000 0.011 0.011 5 5 no 0.156 0 0
1 38 PRO QB 25 no 100.0 98.6 3.646 3.698 0.052 10 7 no 0.168 0 0
1 38 PRO QD 31 no 100.0 92.8 0.576 0.620 0.045 8 2 no 0.261 0 0
1 39 SER QB 47 no 100.0 95.2 0.827 0.869 0.041 6 4 no 0.269 0 0
1 40 ASP QB 8 no 100.0 98.2 1.445 1.471 0.026 22 13 no 0.144 0 0
1 41 PRO QB 45 no 100.0 97.7 1.912 1.956 0.045 6 2 no 0.203 0 0
1 41 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 41 PRO QG 55 no 100.0 99.6 2.607 2.616 0.009 4 0 no 0.116 0 0
1 43 LEU QB 26 no 100.0 98.6 3.712 3.764 0.052 9 4 no 0.230 0 0
1 43 LEU QD 1 no 100.0 98.4 13.179 13.390 0.212 41 19 no 0.263 0 0
1 44 LEU QB 34 no 100.0 99.1 3.232 3.261 0.029 8 4 no 0.271 0 0
1 44 LEU QD 3 no 100.0 97.9 13.728 14.018 0.290 35 19 no 0.730 0 5
1 47 TYR QB 15 no 100.0 27.2 0.049 0.181 0.132 15 8 no 0.483 0 0
1 48 GLN QB 38 no 100.0 94.0 0.804 0.855 0.051 7 5 no 0.323 0 0
1 48 GLN QG 17 no 30.0 0.0 0.000 0.055 0.055 13 7 no 0.251 0 0
1 50 LYS QB 12 no 100.0 98.5 2.615 2.655 0.040 16 5 no 0.202 0 0
1 50 LYS QE 23 no 100.0 97.5 0.918 0.941 0.024 10 4 no 0.165 0 0
1 50 LYS QG 46 no 100.0 97.4 0.738 0.758 0.020 6 4 no 0.177 0 0
1 51 LEU QB 43 no 100.0 60.5 0.063 0.103 0.041 6 1 no 0.246 0 0
1 51 LEU QD 13 no 100.0 99.6 15.053 15.108 0.055 16 7 no 0.154 0 0
1 52 SER QB 62 no 100.0 87.0 0.093 0.107 0.014 3 0 no 0.129 0 0
1 53 GLU QB 61 no 100.0 82.2 0.063 0.077 0.014 3 0 no 0.128 0 0
1 53 GLU QG 16 no 100.0 97.5 2.350 2.410 0.060 14 10 no 0.209 0 0
1 54 TYR QB 14 no 100.0 98.0 1.528 1.559 0.031 16 9 no 0.187 0 0
1 55 ASN QB 33 no 100.0 93.2 0.684 0.734 0.050 8 4 no 0.195 0 0
1 56 LEU QB 41 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.160 0 0
1 56 LEU QD 27 no 100.0 99.7 7.567 7.591 0.024 9 6 no 0.156 0 0
1 57 TYR QB 19 no 5.0 72.1 0.016 0.022 0.006 12 4 no 0.218 0 0
1 58 ARG QB 78 no 100.0 0.0 0.000 0.034 0.034 2 2 no 0.194 0 0
1 58 ARG QD 40 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.155 0 0
1 59 ASN QB 32 no 100.0 95.4 0.119 0.125 0.006 8 4 no 0.098 0 0
1 61 GLN QB 30 no 100.0 95.8 1.872 1.953 0.082 8 1 no 0.348 0 0
1 62 SER QB 36 no 100.0 98.0 0.355 0.362 0.007 7 0 no 0.109 0 0
1 63 ASN QB 20 no 100.0 81.3 0.123 0.151 0.028 10 2 no 0.210 0 0
1 65 VAL QG 5 no 100.0 99.8 30.369 30.418 0.049 26 3 no 0.217 0 0
1 66 LYS QB 60 no 100.0 99.5 0.103 0.103 0.001 3 0 no 0.053 0 0
1 66 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 67 VAL QG 9 no 100.0 98.5 8.214 8.338 0.124 19 0 no 0.277 0 0
1 68 PHE QB 29 no 100.0 99.7 1.125 1.128 0.003 8 0 no 0.115 0 0
1 69 LYS QB 54 no 100.0 93.6 0.118 0.126 0.008 4 0 no 0.176 0 0
1 70 ASP QB 39 no 100.0 94.5 0.071 0.076 0.004 6 0 no 0.106 0 0
1 71 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASP QB 28 no 100.0 65.2 0.085 0.130 0.045 8 0 no 0.209 0 0
1 75 ILE QG 59 no 15.0 70.4 0.141 0.201 0.059 3 0 no 0.254 0 0
1 76 LEU QB 65 no 95.0 99.7 0.539 0.541 0.002 2 0 no 0.071 0 0
1 76 LEU QD 58 no 80.0 99.3 1.056 1.063 0.007 3 0 no 0.147 0 0
1 77 GLU QG 57 no 15.0 11.9 0.002 0.014 0.013 3 0 no 0.160 0 0
1 78 HIS QB 53 no 100.0 94.5 0.110 0.116 0.006 4 0 no 0.105 0 0
stop_
save_
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