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 |
|
|
442076 |
2kbx   |
16063 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kbx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 5.8
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 13.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 34.183
_Stereo_assign_list.Total_e_high_states 397.476
_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
2 10 CYS QB 26 no 100.0 84.7 0.242 0.286 0.044 11 0 no 0.317 0 0
2 11 GLU QB 21 no 100.0 100.0 0.015 0.015 0.000 13 5 no 0.000 0 0
2 11 GLU QG 30 no 100.0 100.0 0.769 0.769 0.000 11 4 no 0.000 0 0
2 12 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 13 CYS QB 32 no 45.0 96.3 0.121 0.126 0.005 10 0 no 0.210 0 0
2 14 LYS QB 7 no 5.0 6.2 0.003 0.048 0.045 18 11 no 0.252 0 0
2 14 LYS QD 5 no 100.0 92.1 0.459 0.499 0.039 19 10 no 0.235 0 0
2 14 LYS QE 17 no 75.0 94.3 0.057 0.061 0.003 14 9 no 0.243 0 0
2 14 LYS QG 12 no 100.0 99.4 1.668 1.678 0.010 16 10 no 0.243 0 0
2 15 GLY QA 64 no 100.0 99.9 0.058 0.058 0.000 5 0 no 0.036 0 0
2 16 GLY QA 44 no 100.0 99.7 0.023 0.023 0.000 8 0 no 0.037 0 0
2 17 PHE QB 10 no 100.0 89.7 2.287 2.549 0.262 16 2 no 0.636 0 1
2 17 PHE QD 14 yes 100.0 95.6 32.040 33.517 1.477 14 2 yes 0.939 0 40
2 17 PHE QE 25 yes 100.0 99.0 29.936 30.229 0.293 11 0 no 0.569 0 4
2 19 PRO QB 6 no 100.0 96.2 3.096 3.218 0.123 18 7 no 0.479 0 0
2 19 PRO QD 9 no 50.0 4.4 0.136 3.113 2.978 17 8 yes 1.303 22 60
2 19 PRO QG 22 no 100.0 83.8 2.360 2.816 0.455 13 6 yes 0.666 0 16
2 21 GLU QB 16 no 100.0 87.6 1.213 1.384 0.171 14 4 no 0.485 0 0
2 21 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
2 22 LYS QD 91 no 100.0 99.1 1.609 1.623 0.014 2 0 no 0.293 0 0
2 22 LYS QE 79 no 90.0 79.4 0.968 1.219 0.251 4 2 no 0.499 0 0
2 22 LYS QG 77 no 100.0 67.1 1.078 1.607 0.529 4 0 yes 0.683 0 24
2 23 ILE QG 19 no 100.0 0.0 0.000 0.051 0.051 13 2 no 0.252 0 0
2 24 VAL QG 2 no 100.0 100.0 15.292 15.292 0.000 30 9 no 0.019 0 0
2 25 ASN QB 13 no 100.0 99.5 3.203 3.218 0.015 15 8 no 0.149 0 0
2 25 ASN QD 4 no 100.0 99.4 1.990 2.001 0.011 23 10 no 0.149 0 0
2 26 SER QB 36 no 100.0 99.1 1.608 1.622 0.014 10 5 no 0.258 0 0
2 27 ASN QB 11 no 100.0 96.8 4.351 4.493 0.142 16 7 no 0.356 0 0
2 27 ASN QD 50 no 100.0 98.9 1.353 1.368 0.015 7 4 no 0.224 0 0
2 28 GLY QA 35 no 95.0 97.2 0.180 0.185 0.005 10 4 no 0.132 0 0
2 29 GLU QB 20 no 100.0 100.0 1.860 1.860 0.000 13 5 no 0.034 0 0
2 29 GLU QG 41 no 50.0 93.6 0.162 0.173 0.011 9 2 no 0.177 0 0
2 30 LEU QB 24 no 100.0 98.5 1.570 1.594 0.025 12 4 no 0.285 0 0
2 30 LEU QD 1 no 100.0 99.9 8.642 8.654 0.012 41 16 no 0.171 0 0
2 31 TYR QB 23 no 100.0 99.8 2.418 2.423 0.005 12 0 no 0.127 0 0
2 31 TYR QD 8 no 100.0 99.9 70.744 70.847 0.103 17 7 no 0.350 0 0
2 31 TYR QE 78 no 100.0 100.0 18.751 18.759 0.008 4 2 no 0.174 0 0
2 33 GLU QG 27 no 100.0 99.4 1.238 1.246 0.008 11 2 no 0.122 0 0
2 34 GLN QB 34 no 30.0 93.5 0.006 0.006 0.000 10 2 no 0.080 0 0
2 34 GLN QE 46 no 100.0 99.8 0.923 0.925 0.002 8 2 no 0.114 0 0
2 35 CYS QB 39 no 100.0 97.2 6.994 7.199 0.205 9 0 no 0.401 0 0
2 36 PHE QB 86 no 100.0 99.9 4.139 4.145 0.006 3 0 no 0.226 0 0
2 36 PHE QD 48 no 100.0 99.2 39.969 40.278 0.309 7 2 no 0.566 0 2
2 36 PHE QE 87 no 100.0 99.2 9.427 9.503 0.076 3 2 no 0.362 0 0
2 37 VAL QG 3 no 100.0 99.9 17.065 17.085 0.020 29 6 no 0.298 0 0
2 38 CYS QB 18 no 100.0 94.7 0.572 0.604 0.032 13 0 no 0.253 0 0
2 40 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 40 GLN QE 104 no 85.0 99.8 1.587 1.589 0.003 1 0 no 0.157 0 0
2 40 GLN QG 63 no 10.0 11.3 0.003 0.027 0.024 5 0 no 0.379 0 0
2 42 PHE QB 62 no 100.0 79.3 3.101 3.911 0.809 5 0 yes 0.953 0 20
2 42 PHE QD 65 no 100.0 99.7 0.646 0.648 0.002 5 1 no 0.145 0 0
2 42 PHE QE 103 no 95.0 100.0 0.001 0.001 0.000 1 0 no 0.054 0 0
2 43 GLN QE 102 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.021 0 0
2 43 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 44 GLN QB 31 no 20.0 90.9 0.007 0.008 0.001 11 5 no 0.077 0 0
2 44 GLN QE 51 no 100.0 98.9 1.458 1.475 0.016 7 5 no 0.298 0 0
2 45 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 PHE QD 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 45 PHE QE 100 yes 100.0 99.6 0.112 0.113 0.000 1 0 no 0.073 0 0
2 46 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 46 PRO QD 99 no 100.0 84.9 0.400 0.472 0.071 1 0 no 0.323 0 0
2 46 PRO QG 98 no 100.0 86.1 0.273 0.317 0.044 1 0 no 0.278 0 0
2 47 GLU QB 45 no 65.0 50.7 0.046 0.091 0.045 8 2 no 0.459 0 0
2 47 GLU QG 33 no 25.0 73.6 0.071 0.096 0.025 10 2 no 0.463 0 0
2 48 GLY QA 57 no 100.0 0.0 0.000 0.261 0.261 6 0 no 0.512 0 2
2 49 LEU QB 15 no 75.0 80.4 0.086 0.108 0.021 14 4 no 0.268 0 0
2 49 LEU QD 29 no 35.0 76.6 0.015 0.019 0.004 11 4 no 0.211 0 0
2 50 PHE QD 97 no 90.0 79.1 2.217 2.801 0.584 1 0 yes 1.139 7 9
2 50 PHE QE 96 no 55.0 98.5 2.268 2.304 0.036 1 0 no 0.388 0 0
2 51 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 51 TYR QD 84 no 40.0 42.0 0.214 0.510 0.296 3 0 yes 2.056 4 5
2 51 TYR QE 89 no 30.0 27.1 0.023 0.083 0.061 2 0 no 0.822 0 3
2 52 GLU QB 56 no 45.0 91.1 0.123 0.135 0.012 6 0 no 0.239 0 0
2 52 GLU QG 38 no 40.0 57.9 0.039 0.067 0.028 9 0 no 0.410 0 0
2 53 PHE QB 49 no 70.0 18.1 0.017 0.095 0.077 7 4 no 0.451 0 0
2 53 PHE QD 83 no 70.0 70.8 8.305 11.736 3.431 3 0 yes 4.477 28 33
2 53 PHE QE 95 no 70.0 29.1 0.333 1.144 0.811 1 0 yes 1.643 11 12
2 54 GLU QB 73 no 40.0 99.7 0.012 0.012 0.000 4 0 no 0.018 0 0
2 54 GLU QG 88 no 100.0 98.6 0.600 0.608 0.009 2 0 no 0.179 0 0
2 55 GLY QA 72 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.199 0 0
2 56 ARG QB 47 no 95.0 90.5 1.182 1.306 0.125 7 1 no 0.850 0 4
2 56 ARG QD 52 no 100.0 96.7 2.731 2.825 0.095 7 6 no 0.451 0 0
2 56 ARG QG 59 no 95.0 93.8 0.013 0.014 0.001 6 1 no 0.216 0 0
2 57 LYS QB 71 no 90.0 93.5 0.074 0.080 0.005 4 0 no 0.601 0 1
2 57 LYS QD 67 no 5.0 88.5 0.001 0.001 0.000 5 2 no 0.042 0 0
2 57 LYS QE 60 no 90.0 93.0 0.345 0.371 0.026 6 2 no 0.427 0 0
2 57 LYS QG 94 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.095 0 0
2 58 TYR QB 70 no 100.0 100.0 0.253 0.253 0.000 4 0 no 0.000 0 0
2 58 TYR QD 43 yes 80.0 73.7 12.691 17.228 4.537 8 0 yes 3.380 21 25
2 58 TYR QE 61 yes 80.0 63.6 5.394 8.486 3.092 5 0 yes 3.594 10 12
2 59 CYS QB 55 no 90.0 82.8 0.132 0.160 0.027 6 0 no 0.203 0 0
2 60 GLU QB 54 no 100.0 65.2 0.218 0.334 0.116 6 0 no 0.419 0 0
2 60 GLU QG 53 no 100.0 90.3 2.190 2.426 0.236 6 0 no 0.561 0 2
2 61 HIS QB 42 no 100.0 99.3 3.649 3.674 0.025 8 0 no 0.207 0 0
2 62 ASP QB 69 yes 100.0 87.5 0.509 0.582 0.073 4 0 no 0.415 0 0
2 63 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 63 PHE QD 58 no 90.0 87.2 8.249 9.457 1.207 6 1 yes 3.909 3 8
2 64 GLN QB 37 no 75.0 85.8 0.644 0.750 0.106 9 0 no 0.467 0 0
2 64 GLN QE 93 no 95.0 99.8 0.017 0.017 0.000 1 0 no 0.327 0 0
2 65 MET QG 81 no 50.0 97.3 0.365 0.375 0.010 3 0 no 0.228 0 0
2 66 LEU QD 40 no 100.0 100.0 0.049 0.049 0.000 9 1 no 0.000 0 0
2 67 PHE QB 68 no 100.0 100.0 0.250 0.250 0.000 4 0 no 0.000 0 0
2 67 PHE QD 80 no 70.0 51.1 6.840 13.375 6.535 3 0 yes 4.685 26 30
2 67 PHE QE 92 no 70.0 58.5 4.946 8.455 3.509 1 0 yes 4.486 13 13
stop_
save_
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