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 |
|
|
610074 |
5kvp   |
30139 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kvp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 10
_Stereo_assign_list.Total_e_low_states 1.961
_Stereo_assign_list.Total_e_high_states 256.063
_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 15 TYR QB 59 no 100.0 99.2 3.720 3.751 0.031 7 0 no 0.178 0 0
1 18 PRO QB 65 no 100.0 99.7 0.951 0.954 0.003 3 0 no 0.079 0 0
1 19 LEU QB 27 no 100.0 98.4 3.916 3.979 0.063 12 1 no 0.160 0 0
1 19 LEU QD 16 no 100.0 99.7 14.687 14.733 0.047 14 1 no 0.174 0 0
1 20 ASP QB 38 no 100.0 98.9 3.127 3.161 0.034 11 1 no 0.128 0 0
1 23 ASN QD 53 no 100.0 98.1 0.245 0.249 0.005 8 0 no 0.079 0 0
1 24 ILE QG 42 no 100.0 99.7 2.033 2.039 0.006 10 0 no 0.123 0 0
1 29 ASN QB 55 no 100.0 96.8 1.551 1.603 0.052 8 4 no 0.166 0 0
1 29 ASN QD 60 no 100.0 99.2 1.853 1.868 0.015 7 4 no 0.109 0 0
1 35 VAL QG 61 no 100.0 99.7 6.863 6.885 0.022 6 0 no 0.169 0 0
1 37 VAL QG 1 no 100.0 100.0 9.193 9.195 0.001 24 3 no 0.065 0 0
1 41 VAL QG 58 no 100.0 100.0 1.900 1.900 0.000 7 0 no 0.027 0 0
1 43 VAL QG 37 no 100.0 99.4 2.282 2.296 0.014 11 1 no 0.143 0 0
1 44 GLY QA 36 no 100.0 97.1 1.532 1.577 0.045 11 1 no 0.206 0 0
1 47 VAL QG 35 no 100.0 100.0 10.431 10.431 0.000 11 0 no 0.000 0 0
1 50 VAL QG 34 no 100.0 100.0 3.039 3.039 0.000 11 0 no 0.000 0 0
1 52 ASN QB 29 no 100.0 94.3 1.460 1.549 0.089 12 4 no 0.205 0 0
1 52 ASN QD 44 no 100.0 99.2 3.971 4.003 0.032 10 4 no 0.177 0 0
1 55 VAL QG 5 no 100.0 100.0 12.529 12.533 0.004 19 0 no 0.077 0 0
1 60 ASN QD 33 no 100.0 97.6 1.388 1.422 0.035 11 0 no 0.148 0 0
1 63 ASN QB 19 no 100.0 97.4 1.751 1.799 0.048 14 4 no 0.184 0 0
1 63 ASN QD 54 no 100.0 98.8 0.999 1.012 0.012 8 4 no 0.103 0 0
1 64 HIS QB 49 no 100.0 97.3 2.308 2.372 0.065 9 2 no 0.265 0 0
1 65 PRO QD 24 no 100.0 97.7 4.485 4.589 0.104 13 2 no 0.209 0 0
1 68 LEU QD 47 no 100.0 100.0 0.076 0.076 0.000 9 0 no 0.000 0 0
1 73 ASN QD 22 no 100.0 100.0 3.558 3.558 0.000 13 0 no 0.028 0 0
1 75 VAL QG 32 no 100.0 100.0 4.745 4.745 0.000 11 0 no 0.031 0 0
1 76 LEU QB 10 no 100.0 96.1 1.316 1.370 0.054 16 2 no 0.240 0 0
1 76 LEU QD 23 no 100.0 100.0 0.498 0.498 0.000 13 2 no 0.000 0 0
1 78 GLN QB 15 no 100.0 99.4 3.822 3.845 0.024 15 3 no 0.142 0 0
1 78 GLN QE 40 no 100.0 98.3 1.651 1.679 0.029 11 7 no 0.107 0 0
1 78 GLN QG 18 no 100.0 99.2 3.679 3.708 0.029 14 4 no 0.108 0 0
1 81 ASP QB 57 no 100.0 0.0 0.000 0.024 0.024 7 0 no 0.157 0 0
1 83 MET QB 46 no 100.0 95.0 1.292 1.360 0.068 9 0 no 0.193 0 0
1 90 LEU QD 4 no 100.0 99.9 15.349 15.358 0.009 19 0 no 0.125 0 0
1 92 LYS QG 52 no 100.0 98.5 1.135 1.152 0.017 8 0 no 0.122 0 0
1 94 SER QB 11 no 100.0 99.5 4.338 4.362 0.024 16 4 no 0.124 0 0
1 95 VAL QG 25 no 100.0 100.0 10.010 10.011 0.001 13 6 no 0.050 0 0
1 101 VAL QG 39 no 100.0 100.0 12.189 12.190 0.002 11 2 no 0.052 0 0
1 102 LYS QB 48 no 100.0 49.7 0.083 0.167 0.084 9 2 no 0.244 0 0
1 102 LYS QG 63 no 100.0 99.0 0.300 0.303 0.003 5 0 no 0.072 0 0
1 103 GLN QE 31 no 100.0 98.5 4.650 4.722 0.072 11 0 no 0.173 0 0
1 104 GLY QA 30 no 100.0 79.3 0.059 0.075 0.015 11 0 no 0.218 0 0
1 105 GLN QB 7 no 100.0 99.6 1.935 1.942 0.007 17 4 no 0.083 0 0
1 105 GLN QE 8 no 100.0 99.3 1.335 1.344 0.010 17 10 no 0.082 0 0
1 115 GLN QE 64 no 100.0 100.0 0.355 0.355 0.000 4 0 no 0.002 0 0
1 121 LEU QB 9 no 100.0 98.7 2.180 2.210 0.030 16 2 no 0.195 0 0
1 121 LEU QD 6 no 100.0 100.0 7.883 7.883 0.000 18 4 no 0.004 0 0
1 123 PHE QB 43 no 100.0 99.8 1.400 1.403 0.003 10 4 no 0.104 0 0
1 125 MET QB 45 no 100.0 90.2 0.804 0.891 0.087 9 0 no 0.277 0 0
1 126 LEU QD 3 no 100.0 100.0 15.147 15.153 0.006 20 4 no 0.090 0 0
1 127 PRO QB 13 no 100.0 94.7 1.332 1.406 0.074 15 2 no 0.251 0 0
1 127 PRO QD 20 no 100.0 99.5 3.358 3.374 0.016 14 5 no 0.096 0 0
1 129 ASN QD 56 no 100.0 99.6 0.238 0.239 0.001 7 0 no 0.050 0 0
1 130 PRO QB 2 no 100.0 98.7 4.859 4.924 0.065 23 5 no 0.165 0 0
1 130 PRO QG 28 no 100.0 94.0 1.201 1.277 0.077 12 3 no 0.280 0 0
1 131 ASN QB 12 no 100.0 97.9 4.210 4.302 0.092 16 5 no 0.215 0 0
1 131 ASN QD 51 no 100.0 99.0 1.959 1.980 0.020 9 4 no 0.118 0 0
1 133 GLN QB 26 no 100.0 98.8 9.369 9.481 0.112 13 7 no 0.297 0 0
1 133 GLN QE 14 no 100.0 98.7 3.883 3.934 0.051 15 3 no 0.193 0 0
1 134 ASN QD 62 no 100.0 73.4 0.003 0.004 0.001 5 0 no 0.063 0 0
1 148 ASN QB 50 no 100.0 89.4 0.704 0.787 0.083 9 4 no 0.283 0 0
1 148 ASN QD 17 no 100.0 98.1 1.369 1.395 0.026 14 4 no 0.189 0 0
1 151 VAL QG 21 no 100.0 99.9 23.074 23.093 0.019 13 0 no 0.148 0 0
1 153 ASN QD 41 no 100.0 100.0 2.539 2.540 0.001 10 0 no 0.037 0 0
stop_
save_
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