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 |
|
|
569031 |
2m5g   |
19053 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.3
_Stereo_assign_list.Deassign_count 39
_Stereo_assign_list.Deassign_percentage 27.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 303.510
_Stereo_assign_list.Total_e_high_states 535.829
_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 5 VAL QG 16 no 100.0 0.0 0.000 0.213 0.213 18 0 no 0.730 0 5
1 6 ASN QB 90 no 100.0 77.4 0.908 1.173 0.265 7 2 no 0.432 0 0
1 6 ASN QD 86 no 50.0 1.7 0.033 1.926 1.893 8 2 yes 1.586 19 20
1 7 GLY QA 71 no 100.0 0.0 0.000 0.425 0.425 10 0 yes 0.776 0 18
1 8 GLY QA 40 no 100.0 0.0 0.000 1.050 1.050 14 4 yes 1.358 9 20
1 10 VAL QG 37 no 90.0 0.0 0.000 0.115 0.115 14 2 no 0.646 0 3
1 11 HIS QB 77 no 100.0 100.0 0.259 0.259 0.000 9 0 no 0.000 0 0
1 12 PHE QB 34 no 100.0 41.8 1.253 2.999 1.746 15 2 yes 1.317 18 39
1 13 LYS QB 22 no 100.0 98.6 0.405 0.411 0.006 17 2 no 0.237 0 0
1 13 LYS QD 120 no 100.0 0.0 0.000 0.455 0.455 4 2 yes 1.430 4 12
1 14 GLY QA 26 no 100.0 74.0 4.302 5.811 1.509 16 0 yes 1.727 11 22
1 15 GLU QB 73 no 60.0 2.0 1.376 68.361 66.985 10 1 yes 4.828 100 109
1 15 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 VAL QG 84 no 0.0 0.0 0.000 3.068 3.068 8 0 yes 1.884 20 24
1 17 VAL QG 43 no 65.0 6.5 0.326 4.998 4.671 13 1 yes 2.055 40 40
1 18 ASN QB 95 no 100.0 0.0 0.000 0.360 0.360 6 0 no 0.754 0 16
1 18 ASN QD 94 no 100.0 68.9 3.017 4.379 1.363 6 0 yes 1.457 9 34
1 21 CYS QB 30 no 100.0 0.0 0.000 0.029 0.029 16 8 no 0.206 0 0
1 23 VAL QG 85 no 100.0 0.0 0.000 0.188 0.188 8 2 no 0.580 0 5
1 26 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 SER QB 139 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.333 0 0
1 28 VAL QG 29 no 85.0 0.0 0.000 0.907 0.907 16 4 yes 1.048 2 32
1 29 ASP QB 88 no 100.0 0.0 0.000 0.077 0.077 8 4 no 0.153 0 0
1 30 GLN QB 116 no 100.0 0.0 0.000 0.047 0.047 4 0 no 0.403 0 0
1 30 GLN QE 25 no 20.0 26.3 0.111 0.422 0.311 16 0 yes 1.285 4 8
1 30 GLN QG 64 no 50.0 1.9 0.065 3.409 3.344 11 4 yes 1.584 20 37
1 32 VAL QG 5 yes 100.0 63.6 13.948 21.945 7.997 33 2 yes 2.252 51 93
1 33 GLN QB 62 no 100.0 98.8 1.360 1.377 0.016 11 2 no 0.232 0 0
1 33 GLN QE 75 no 100.0 97.0 0.934 0.964 0.029 10 2 no 0.250 0 0
1 34 LEU QB 76 no 0.0 0.0 0.000 1.153 1.153 10 4 no 0.467 0 0
1 34 LEU QD 24 no 100.0 0.0 0.000 3.350 3.350 16 0 yes 1.990 20 33
1 35 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QG 70 no 85.0 0.0 0.000 0.927 0.927 10 0 yes 0.830 0 29
1 38 ARG QB 59 no 100.0 94.3 0.635 0.673 0.038 11 0 no 0.556 0 2
1 38 ARG QG 115 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.155 0 0
1 41 SER QB 114 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.233 0 0
1 42 LEU QB 32 no 100.0 99.8 1.382 1.384 0.002 15 0 no 0.089 0 0
1 42 LEU QD 18 no 100.0 0.0 0.000 0.200 0.200 18 4 no 0.706 0 6
1 44 GLN QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 44 GLN QE 112 no 100.0 0.0 0.000 0.064 0.064 4 0 no 0.293 0 0
1 45 GLU QB 69 no 100.0 0.0 0.000 0.130 0.130 10 0 no 0.668 0 3
1 49 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 52 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 53 GLY QA 68 no 100.0 100.0 2.664 2.664 0.000 10 0 no 0.000 0 0
1 55 ASN QB 83 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.189 0 0
1 55 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 57 GLN QE 137 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.355 0 0
1 57 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QB 9 no 100.0 80.1 9.915 12.381 2.467 22 8 yes 1.429 20 39
1 58 LEU QD 56 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.175 0 0
1 59 ASN QB 61 no 100.0 100.0 1.431 1.431 0.000 11 2 no 0.000 0 0
1 59 ASN QD 27 no 100.0 99.9 0.294 0.294 0.000 16 2 no 0.062 0 0
1 60 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 61 CYS QB 52 no 100.0 0.0 0.000 0.496 0.496 12 2 yes 0.877 0 15
1 62 ASP QB 109 no 100.0 0.0 0.000 0.050 0.050 4 0 no 0.573 0 1
1 64 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QD 82 no 100.0 98.9 0.970 0.981 0.011 8 0 no 0.423 0 0
1 65 VAL QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 67 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 68 LYS QB 119 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.236 0 0
1 68 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 VAL QG 17 no 100.0 0.0 0.000 1.404 1.404 18 2 no 0.211 0 0
1 73 PHE QB 49 no 100.0 100.0 1.049 1.049 0.000 12 0 no 0.011 0 0
1 74 LEU QB 12 no 100.0 93.4 5.359 5.737 0.377 21 10 yes 0.763 0 11
1 74 LEU QD 11 no 100.0 87.6 22.879 26.118 3.239 21 8 yes 2.113 17 40
1 75 GLY QA 55 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.177 0 0
1 78 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ASP QB 106 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.458 0 0
1 82 HIS QB 21 no 100.0 93.0 0.519 0.558 0.039 17 0 no 0.303 0 0
1 84 ASN QB 133 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0
1 84 ASN QD 98 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.236 0 0
1 85 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 86 LEU QB 36 no 100.0 31.8 0.885 2.787 1.902 15 4 yes 1.402 16 40
1 86 LEU QD 3 yes 100.0 38.2 2.096 5.482 3.386 34 4 yes 1.895 20 23
1 88 LEU QD 28 no 0.0 0.0 0.000 0.348 0.348 16 4 yes 0.797 0 11
1 89 GLN QB 132 no 100.0 0.0 0.000 0.085 0.085 2 0 no 0.405 0 0
1 89 GLN QE 79 no 35.0 12.7 6.931 54.582 47.651 9 3 yes 5.296 48 55
1 90 SER QB 93 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.151 0 0
1 91 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 GLY QA 131 no 100.0 0.0 0.000 0.038 0.038 2 0 no 0.436 0 0
1 98 ASN QB 8 no 100.0 100.0 2.651 2.651 0.000 22 5 no 0.026 0 0
1 98 ASN QD 10 no 100.0 88.7 3.962 4.469 0.507 21 5 yes 0.653 0 14
1 99 VAL QG 23 no 100.0 0.0 0.000 0.242 0.242 16 0 no 0.649 0 4
1 100 GLY QA 7 no 100.0 91.6 4.410 4.812 0.402 23 6 yes 0.708 0 15
1 101 VAL QG 4 yes 100.0 92.9 26.676 28.704 2.028 34 6 yes 0.971 0 57
1 102 GLN QB 31 yes 95.0 3.6 0.722 19.937 19.214 15 0 yes 3.925 55 84
1 102 GLN QE 97 no 100.0 0.0 0.000 0.015 0.015 6 4 no 0.269 0 0
1 102 GLN QG 87 no 100.0 0.0 0.000 0.110 0.110 8 4 no 0.389 0 0
1 103 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 104 LEU QB 41 no 100.0 100.0 0.688 0.688 0.000 14 7 no 0.000 0 0
1 104 LEU QD 6 no 90.0 0.0 0.000 0.102 0.102 32 12 no 0.408 0 0
1 105 ASP QB 39 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.162 0 0
1 106 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 GLY QA 57 no 100.0 100.0 0.717 0.717 0.000 12 7 no 0.000 0 0
1 111 LEU QB 46 no 100.0 98.7 2.352 2.384 0.032 13 4 no 0.306 0 0
1 111 LEU QD 1 no 100.0 98.1 18.115 18.472 0.357 43 8 no 0.741 0 10
1 113 LEU QB 51 no 100.0 99.4 0.127 0.127 0.001 12 1 no 0.112 0 0
1 114 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 115 GLY QA 15 no 85.0 60.2 0.549 0.912 0.363 19 7 yes 1.223 2 7
1 118 PHE QB 78 no 100.0 98.4 0.600 0.610 0.010 9 1 no 0.258 0 0
1 119 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 SER QB 92 no 0.0 0.0 0.000 0.022 0.022 6 0 no 0.328 0 0
1 121 GLU QB 63 no 100.0 99.5 5.365 5.392 0.027 11 4 no 0.291 0 0
1 121 GLU QG 48 no 100.0 85.8 0.518 0.603 0.086 12 0 no 0.503 0 2
1 124 LEU QB 42 no 45.0 0.6 0.009 1.421 1.413 13 1 yes 1.434 20 20
1 125 ASN QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ASN QD 89 no 95.0 72.8 2.459 3.376 0.918 7 1 yes 2.300 5 17
1 126 ASN QB 128 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.231 0 0
1 126 ASN QD 101 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.277 0 0
1 127 GLY QA 67 no 100.0 99.5 2.313 2.324 0.011 10 0 no 0.234 0 0
1 129 ASN QB 44 no 100.0 97.3 1.011 1.039 0.028 13 2 no 0.308 0 0
1 129 ASN QD 14 no 100.0 93.0 4.026 4.329 0.303 19 4 no 0.952 0 8
1 131 ILE QG 47 no 100.0 95.8 0.563 0.588 0.025 12 0 no 0.321 0 0
1 132 PRO QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 PHE QB 66 no 100.0 71.5 4.950 6.926 1.977 10 0 yes 1.485 12 52
1 134 GLN QB 38 no 100.0 98.2 3.367 3.429 0.062 14 4 no 0.356 0 0
1 134 GLN QE 126 no 0.0 0.0 0.000 0.026 0.026 2 0 no 0.246 0 0
1 136 ARG QB 125 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 136 ARG QD 121 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.238 0 0
1 137 TYR QB 13 no 100.0 65.7 0.943 1.436 0.493 20 7 no 0.681 0 12
1 138 PHE QB 19 no 100.0 94.2 0.872 0.926 0.054 18 5 no 0.419 0 0
1 141 GLY QA 54 no 100.0 97.5 6.151 6.308 0.157 12 4 no 0.192 0 0
1 145 PRO QB 72 no 100.0 55.1 1.374 2.492 1.118 10 1 yes 1.371 7 28
1 145 PRO QD 80 no 100.0 93.3 0.197 0.211 0.014 8 0 no 0.156 0 0
1 145 PRO QG 60 no 100.0 98.5 5.423 5.503 0.080 11 1 no 0.337 0 0
1 146 GLY QA 74 no 100.0 100.0 0.301 0.301 0.000 10 2 no 0.000 0 0
1 149 ASN QB 53 no 100.0 42.7 2.531 5.921 3.390 12 3 yes 2.943 17 33
1 149 ASN QD 35 no 100.0 7.9 3.838 48.529 44.691 15 4 yes 6.288 40 41
1 151 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 LYS QB 45 no 100.0 28.8 13.247 46.033 32.786 13 3 yes 5.516 40 40
1 155 LYS QG 58 no 100.0 7.4 1.092 14.746 13.654 11 0 yes 3.171 40 43
1 156 VAL QG 2 yes 100.0 57.3 18.002 31.414 13.412 41 3 yes 2.604 97 141
1 157 GLN QB 33 no 100.0 97.5 4.666 4.786 0.119 15 1 no 0.686 0 2
1 157 GLN QE 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 GLN QG 91 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.186 0 0
1 158 TYR QB 65 yes 100.0 90.8 2.225 2.452 0.227 10 0 no 0.430 0 0
1 159 GLN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 GLN QG 99 no 100.0 0.0 0.000 0.409 0.409 4 0 yes 1.175 2 12
stop_
save_
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