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 |
|
|
652173 |
6svc   |
34432 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6svc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 6.1
_Stereo_assign_list.Deassign_count 46
_Stereo_assign_list.Deassign_percentage 93.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1670.057
_Stereo_assign_list.Total_e_high_states 2161.672
_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 2 LYS QB 45 no 0.0 0.0 0.000 3.570 3.570 4 0 yes 1.677 35 40
1 2 LYS QD 48 yes 95.0 92.0 0.365 0.397 0.032 2 0 no 0.414 0 0
1 3 LEU QB 16 no 85.0 34.8 11.354 32.648 21.294 30 18 yes 4.051 62 90
1 3 LEU QD 1 no 100.0 17.2 15.077 87.588 72.511 56 32 yes 4.374 312 479
1 4 PRO QB 38 no 100.0 26.5 9.315 35.204 25.889 10 2 yes 3.326 125 131
1 4 PRO QD 11 no 45.0 2.1 1.821 86.757 84.937 35 28 yes 5.237 205 267
1 4 PRO QG 19 no 95.0 31.5 17.790 56.528 38.738 24 8 yes 4.457 156 243
1 5 PRO QB 44 no 100.0 0.0 0.000 1.700 1.700 4 0 yes 1.170 17 38
1 5 PRO QD 47 no 100.0 99.0 2.385 2.410 0.025 3 2 no 0.332 0 0
1 6 GLY QA 21 no 100.0 49.6 9.426 19.008 9.582 23 10 yes 2.155 16 85
1 7 TRP QB 4 no 100.0 19.9 9.683 48.569 38.886 39 24 yes 3.957 147 224
1 8 GLU QG 33 no 75.0 30.2 7.187 23.764 16.577 13 4 yes 3.353 82 107
1 9 LYS QB 27 no 100.0 46.0 16.276 35.408 19.132 19 0 yes 3.212 108 177
1 9 LYS QD 41 no 20.0 0.0 0.000 27.350 27.350 6 2 yes 5.072 52 68
1 9 LYS QG 39 no 85.0 0.0 0.000 4.887 4.887 8 0 yes 2.686 32 42
1 10 ARG QB 17 no 100.0 71.3 15.123 21.202 6.079 27 11 yes 1.671 42 72
1 10 ARG QD 24 no 80.0 0.0 0.000 10.166 10.166 22 14 yes 2.790 41 75
1 10 ARG QG 10 no 100.0 56.7 30.482 53.742 23.260 35 17 yes 3.810 123 253
1 11 MET QG 29 no 20.0 0.0 0.000 70.622 70.622 18 6 yes 6.036 143 160
1 12 SER QB 14 no 80.0 5.3 1.894 35.425 33.531 32 8 yes 3.955 152 257
1 13 ARG QG 37 no 80.0 0.0 0.000 45.914 45.914 10 0 yes 4.628 109 127
1 14 ASN QD 43 no 100.0 50.6 4.986 9.862 4.876 4 0 yes 2.703 27 44
1 15 SER QB 32 no 65.0 0.0 0.000 28.461 28.461 14 0 yes 4.029 91 139
1 16 GLY QA 40 no 90.0 0.0 0.000 24.280 24.280 6 0 yes 5.035 56 86
1 17 ARG QB 13 no 95.0 23.8 4.999 21.037 16.038 33 16 yes 3.459 92 155
1 17 ARG QD 22 no 95.0 19.8 2.903 14.623 11.721 22 10 yes 4.059 55 89
1 17 ARG QH2 49 no 100.0 0.0 0.000 0.012 0.012 2 2 no 0.000 0 0
1 18 VAL QG 2 no 95.0 21.1 19.488 92.259 72.771 46 8 yes 4.235 306 408
1 19 TYR QB 25 no 100.0 45.3 25.027 55.230 30.203 21 0 yes 3.174 131 197
1 20 TYR QB 9 yes 95.0 16.0 9.310 58.099 48.790 36 20 yes 2.229 167 288
1 21 PHE QB 18 no 100.0 33.0 10.823 32.840 22.017 26 4 yes 3.185 109 259
1 22 ASN QB 5 no 100.0 61.2 52.516 85.768 33.252 38 5 yes 4.673 116 259
1 22 ASN QD 20 no 100.0 55.6 28.290 50.871 22.581 23 7 yes 3.840 122 164
1 23 HIS QB 30 no 5.0 0.0 0.000 26.505 26.505 16 0 yes 4.652 116 148
1 24 ILE QG 12 no 100.0 34.1 14.766 43.276 28.510 33 8 yes 4.102 130 258
1 26 ASN QB 31 yes 85.0 21.5 3.820 17.727 13.907 15 4 yes 2.304 131 178
1 26 ASN QD 46 no 100.0 0.0 0.000 4.304 4.304 4 4 yes 0.986 0 20
1 28 SER QB 26 no 70.0 0.0 0.000 102.059 102.059 20 0 yes 5.721 256 316
1 29 GLN QB 8 no 50.0 0.0 0.000 103.640 103.640 36 14 yes 5.140 265 385
1 29 GLN QE 6 no 65.0 0.0 0.000 132.505 132.505 38 32 yes 5.057 391 505
1 30 PHE QB 34 no 100.0 35.3 3.217 9.102 5.885 12 0 yes 1.602 32 104
1 31 GLU QB 28 no 100.0 20.8 12.438 59.920 47.482 18 6 yes 3.544 149 235
1 31 GLU QG 35 no 95.0 30.6 4.068 13.280 9.213 11 0 yes 2.280 50 90
1 32 ARG QG 23 no 20.0 0.0 0.000 80.431 80.431 22 12 yes 3.927 160 232
1 33 PRO QB 15 no 100.0 46.2 40.503 87.732 47.229 32 16 yes 3.248 215 345
1 33 PRO QD 3 no 100.0 26.4 45.688 173.174 127.486 46 28 yes 6.887 400 593
1 33 PRO QG 7 no 100.0 52.0 60.598 116.535 55.936 37 30 yes 4.755 203 328
1 34 SER QB 36 no 90.0 0.0 0.000 2.141 2.141 10 0 yes 1.586 10 44
1 35 GLY QA 42 no 10.0 0.0 0.000 13.140 13.140 6 4 yes 4.007 38 68
stop_
save_
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