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 |
|
|
441017 |
2ka5   |
16019 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ka5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 36
_Stereo_assign_list.Swap_percentage 27.1
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 33.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 144.964
_Stereo_assign_list.Total_e_high_states 486.244
_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 7 HIS QB 131 no 35.0 36.0 0.032 0.088 0.056 1 0 no 0.615 0 3
1 10 HIS QB 124 no 30.0 3.2 0.002 0.053 0.051 2 0 no 0.463 0 0
1 14 PHE QB 120 yes 75.0 67.6 0.198 0.292 0.095 3 1 no 0.579 0 5
1 14 PHE QE 133 no 75.0 33.3 0.040 0.121 0.081 1 1 no 0.579 0 5
1 15 PRO QB 119 no 100.0 99.6 0.511 0.513 0.002 3 0 no 0.085 0 0
1 15 PRO QG 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 TYR QB 33 no 100.0 29.0 0.511 1.763 1.252 15 4 no 0.090 0 0
1 17 LYS QB 79 no 75.0 58.7 1.463 2.495 1.031 8 1 no 0.955 0 14
1 19 VAL QG 13 yes 90.0 81.6 11.986 14.693 2.707 24 3 yes 2.616 13 28
1 21 ASP QB 95 no 55.0 3.2 0.019 0.584 0.565 7 2 yes 1.341 7 9
1 22 VAL QG 3 no 100.0 99.9 27.728 27.751 0.023 37 10 no 0.309 0 0
1 23 VAL QG 2 no 80.0 66.8 23.726 35.505 11.778 50 10 yes 2.557 60 90
1 25 LEU QB 43 yes 100.0 71.7 1.200 1.673 0.473 14 5 no 0.093 0 0
1 25 LEU QD 8 no 70.0 62.0 5.799 9.359 3.560 30 9 yes 2.604 50 94
1 26 MET QB 117 yes 95.0 95.9 0.967 1.008 0.041 4 0 no 0.901 0 1
1 27 PRO QB 118 no 95.0 97.5 0.414 0.425 0.011 4 4 no 0.000 0 0
1 27 PRO QD 35 yes 95.0 87.0 0.998 1.146 0.148 15 5 no 0.089 0 0
1 27 PRO QG 83 no 55.0 30.6 0.096 0.314 0.218 8 3 no 0.088 0 0
1 28 ASN QB 121 no 95.0 90.8 1.558 1.715 0.158 3 2 no 0.019 0 0
1 28 ASN QD 53 yes 90.0 83.0 1.901 2.290 0.389 12 9 yes 1.523 5 6
1 29 LYS QE 100 no 30.0 52.2 0.224 0.430 0.206 6 3 yes 1.555 1 3
1 30 GLU QB 113 no 70.0 8.3 0.156 1.880 1.725 5 4 yes 0.891 0 13
1 30 GLU QG 61 no 35.0 8.8 0.105 1.194 1.090 11 7 yes 1.723 7 19
1 31 LEU QB 103 no 100.0 96.5 1.879 1.948 0.069 6 4 no 0.103 0 0
1 31 LEU QD 16 no 50.0 1.2 0.105 8.968 8.864 24 13 yes 3.487 54 60
1 32 ASN QB 125 no 35.0 65.3 0.001 0.001 0.000 2 2 no 0.000 0 0
1 32 ASN QD 102 no 45.0 21.1 0.204 0.968 0.764 6 4 yes 1.546 3 5
1 34 GLU QG 50 no 100.0 87.9 0.096 0.109 0.013 12 0 no 0.467 0 0
1 35 ASN QB 112 no 100.0 1.1 0.023 2.075 2.052 5 3 no 0.066 0 0
1 35 ASN QD 94 no 85.0 41.7 1.935 4.641 2.705 7 2 yes 1.054 1 8
1 38 LEU QB 82 no 65.0 41.7 0.343 0.822 0.479 8 3 yes 1.190 5 6
1 38 LEU QD 42 no 60.0 28.9 2.237 7.740 5.503 14 5 yes 2.596 47 65
1 39 PHE QB 91 yes 100.0 99.9 2.820 2.823 0.003 7 1 no 0.088 0 0
1 40 LYS QB 129 no 100.0 100.0 0.018 0.018 0.000 1 0 no 0.424 0 0
1 41 LYS QB 64 yes 85.0 37.2 1.381 3.717 2.336 10 2 yes 1.366 3 11
1 41 LYS QG 116 no 80.0 23.0 0.000 0.002 0.001 4 0 no 0.105 0 0
1 42 TRP QB 70 yes 100.0 99.9 0.153 0.153 0.000 9 1 no 0.042 0 0
1 43 VAL QG 5 no 95.0 94.1 23.367 24.842 1.474 32 7 yes 1.606 9 22
1 44 PHE QB 32 yes 100.0 94.0 1.212 1.289 0.077 15 4 no 0.113 0 0
1 45 ASP QB 89 no 85.0 98.1 1.294 1.320 0.025 7 0 no 0.602 0 1
1 46 GLU QB 115 no 100.0 99.9 0.662 0.663 0.001 4 0 no 0.085 0 0
1 46 GLU QG 110 no 95.0 98.4 1.414 1.436 0.022 5 0 no 0.546 0 1
1 47 PHE QB 30 yes 95.0 87.3 2.396 2.745 0.349 16 7 no 0.089 0 0
1 48 LEU QD 4 no 90.0 93.9 18.465 19.672 1.208 35 13 yes 2.507 8 14
1 49 ASN QD 63 no 95.0 98.6 0.210 0.213 0.003 10 2 no 0.080 0 0
1 50 LYS QB 38 yes 100.0 98.6 0.496 0.503 0.007 14 1 no 0.089 0 0
1 50 LYS QG 55 yes 85.0 42.9 0.128 0.299 0.171 11 0 no 0.980 0 5
1 51 GLY QA 128 no 20.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 TYR QB 57 no 100.0 18.9 0.257 1.357 1.100 11 3 no 0.011 0 0
1 53 ASN QB 60 yes 100.0 99.9 1.628 1.629 0.001 11 5 no 0.090 0 0
1 53 ASN QD 49 no 65.0 93.7 0.040 0.043 0.003 13 9 no 0.083 0 0
1 54 LYS QB 52 no 65.0 93.3 0.122 0.130 0.009 12 4 no 0.165 0 0
1 54 LYS QG 51 no 95.0 94.4 1.785 1.890 0.105 12 3 yes 1.072 1 2
1 56 PHE QB 22 no 100.0 54.9 2.676 4.875 2.199 19 5 no 0.102 0 0
1 57 LEU QB 81 no 75.0 94.5 0.482 0.510 0.028 8 2 no 0.000 0 0
1 58 VAL QG 12 yes 80.0 68.3 15.656 22.935 7.279 26 9 yes 3.024 34 56
1 59 LEU QB 85 yes 100.0 83.6 4.518 5.402 0.884 8 6 no 0.084 0 0
1 59 LEU QD 45 no 85.0 71.1 3.121 4.387 1.266 14 8 yes 1.069 1 9
1 60 SER QB 80 no 50.0 10.1 0.173 1.710 1.536 8 2 no 0.918 0 1
1 61 ASP QB 93 yes 95.0 86.9 0.791 0.911 0.120 7 2 no 0.085 0 0
1 62 VAL QG 9 yes 85.0 71.0 10.831 15.248 4.417 28 13 yes 2.663 28 47
1 64 SER QB 34 no 70.0 40.9 1.227 3.003 1.776 15 5 yes 1.387 12 31
1 65 ILE QG 88 no 85.0 55.2 0.033 0.059 0.026 7 0 no 0.236 0 0
1 66 ASP QB 109 yes 75.0 99.1 0.196 0.198 0.002 5 0 no 0.086 0 0
1 68 PHE QB 36 yes 80.0 75.8 0.152 0.200 0.048 14 0 no 0.451 0 0
1 69 SER QB 18 no 50.0 14.0 0.517 3.689 3.172 21 7 yes 1.744 23 41
1 70 LEU QD 25 no 70.0 47.9 4.006 8.359 4.352 17 4 yes 2.207 10 28
1 71 GLY QA 97 no 85.0 98.6 0.201 0.204 0.003 6 2 no 0.101 0 0
1 72 VAL QG 14 yes 75.0 84.6 10.381 12.266 1.885 24 4 yes 1.942 11 32
1 73 ILE QG 108 no 35.0 21.1 0.003 0.015 0.012 5 0 no 0.278 0 0
1 74 VAL QG 17 no 85.0 97.1 15.874 16.349 0.475 22 8 yes 1.422 3 7
1 75 ASN QB 41 no 75.0 34.0 0.924 2.717 1.793 14 5 no 0.127 0 0
1 75 ASN QD 87 no 40.0 8.4 0.002 0.023 0.021 7 0 no 0.330 0 0
1 76 ILE QG 77 yes 100.0 67.6 6.145 9.091 2.946 9 3 no 0.326 0 0
1 77 LEU QD 11 no 80.0 77.5 8.040 10.377 2.337 27 5 yes 2.296 12 21
1 78 LYS QG 47 yes 100.0 99.4 2.393 2.407 0.014 13 2 no 0.091 0 0
1 79 SER QB 69 no 95.0 82.4 0.218 0.264 0.046 9 1 no 0.453 0 0
1 80 ILE QG 76 no 95.0 98.1 0.002 0.002 0.000 9 3 no 0.000 0 0
1 81 SER QB 62 no 50.0 63.8 1.361 2.133 0.772 10 2 yes 1.380 1 21
1 83 SER QB 59 no 100.0 99.3 1.649 1.661 0.011 11 5 no 0.111 0 0
1 84 GLY QA 132 no 100.0 99.5 1.044 1.050 0.006 1 1 no 0.093 0 0
1 85 GLY QA 27 no 95.0 39.4 0.840 2.134 1.294 17 9 no 0.086 0 0
1 86 PHE QB 44 yes 100.0 80.2 2.315 2.887 0.572 14 6 no 0.796 0 1
1 87 PHE QB 40 no 100.0 74.8 1.534 2.050 0.516 14 4 no 0.064 0 0
1 89 LEU QB 48 no 100.0 98.2 3.187 3.244 0.057 13 5 no 0.106 0 0
1 89 LEU QD 15 no 80.0 65.7 6.474 9.847 3.374 24 8 yes 1.695 22 38
1 90 VAL QG 1 no 75.0 60.0 16.915 28.182 11.267 51 17 yes 2.384 85 120
1 91 SER QB 99 no 35.0 0.3 0.006 1.610 1.604 6 3 no 0.613 0 1
1 92 PRO QB 104 yes 100.0 99.6 1.363 1.369 0.006 6 5 no 0.084 0 0
1 92 PRO QD 39 no 100.0 62.6 3.169 5.060 1.892 14 2 yes 1.180 2 2
1 93 ASN QB 98 no 60.0 98.9 1.264 1.278 0.014 6 3 no 0.476 0 0
1 93 ASN QD 75 no 100.0 88.9 1.495 1.682 0.187 9 3 no 0.097 0 0
1 94 GLU QB 111 no 100.0 98.3 0.699 0.711 0.012 5 1 no 0.476 0 0
1 94 GLU QG 107 no 100.0 98.1 0.490 0.499 0.009 5 0 no 0.100 0 0
1 95 LYS QB 84 no 35.0 23.3 0.107 0.461 0.354 8 4 no 0.880 0 1
1 95 LYS QD 65 no 75.0 67.1 0.644 0.960 0.315 10 5 yes 1.186 2 5
1 95 LYS QE 66 no 65.0 24.0 1.611 6.714 5.103 10 6 yes 1.281 6 15
1 96 VAL QG 10 yes 80.0 65.0 7.902 12.165 4.263 28 14 yes 2.726 19 33
1 97 GLU QG 74 no 55.0 96.8 0.202 0.209 0.007 9 3 no 0.086 0 0
1 98 ARG QG 68 yes 95.0 95.5 0.342 0.358 0.016 9 0 no 0.105 0 0
1 99 VAL QG 21 no 50.0 24.8 1.750 7.053 5.302 19 5 yes 1.897 33 78
1 100 LEU QB 23 no 100.0 95.3 2.719 2.852 0.133 18 8 no 0.116 0 0
1 100 LEU QD 6 no 70.0 52.4 6.403 12.230 5.827 31 16 yes 3.593 57 120
1 102 LEU QB 56 no 100.0 98.8 1.044 1.057 0.013 11 3 no 0.093 0 0
1 102 LEU QD 28 no 40.0 25.8 0.377 1.464 1.086 16 3 yes 1.174 4 29
1 104 ASN QD 114 no 90.0 98.2 0.580 0.591 0.011 4 0 no 0.416 0 0
1 105 LEU QB 29 yes 100.0 97.9 1.146 1.170 0.024 16 5 no 0.125 0 0
1 105 LEU QD 26 yes 90.0 33.8 0.524 1.550 1.027 17 7 yes 1.462 2 5
1 106 ASP QB 58 yes 90.0 48.1 0.482 1.001 0.519 11 5 no 0.095 0 0
1 107 ARG QB 67 no 100.0 98.8 0.561 0.568 0.007 9 0 no 0.110 0 0
1 107 ARG QG 78 yes 80.0 95.7 2.245 2.347 0.102 8 0 no 0.720 0 3
1 108 ILE QG 54 no 80.0 74.8 1.442 1.929 0.487 11 0 yes 1.405 4 8
1 109 VAL QG 20 yes 95.0 96.4 12.422 12.881 0.459 19 1 yes 2.048 3 5
1 110 LYS QB 19 yes 100.0 97.9 2.391 2.444 0.053 20 1 no 0.583 0 1
1 110 LYS QD 73 no 85.0 55.4 1.089 1.968 0.879 9 3 yes 2.264 4 18
1 110 LYS QE 106 no 75.0 32.2 0.068 0.211 0.143 5 0 no 0.871 0 4
1 111 ILE QG 127 no 50.0 100.0 0.065 0.065 0.000 1 0 no 0.000 0 0
1 112 TYR QB 24 yes 100.0 99.7 0.810 0.813 0.002 17 4 no 0.055 0 0
1 113 ASP QB 90 no 90.0 15.0 0.187 1.249 1.062 7 1 no 0.118 0 0
1 115 ILE QG 31 no 100.0 99.4 2.868 2.884 0.016 15 3 no 0.106 0 0
1 119 MET QB 37 yes 100.0 85.8 0.802 0.936 0.133 14 1 no 0.107 0 0
1 119 MET QG 126 no 45.0 83.2 0.161 0.194 0.033 1 0 no 0.634 0 1
1 120 GLU QB 123 no 100.0 99.6 0.778 0.781 0.003 2 0 no 0.084 0 0
1 120 GLU QG 105 no 40.0 6.0 0.012 0.200 0.188 5 0 no 0.992 0 5
1 121 GLU QB 46 no 100.0 99.5 1.048 1.052 0.005 13 1 no 0.098 0 0
1 122 VAL QG 7 no 70.0 69.2 8.623 12.469 3.846 30 5 yes 1.904 36 51
1 123 ARG QB 72 yes 95.0 79.6 0.873 1.097 0.224 9 3 no 0.874 0 9
1 123 ARG QD 101 no 50.0 30.7 0.096 0.312 0.216 6 4 no 0.874 0 9
1 123 ARG QG 71 no 95.0 81.6 0.665 0.815 0.150 9 2 yes 1.601 1 2
1 124 ARG QB 96 no 75.0 27.1 0.010 0.038 0.027 6 0 no 0.411 0 0
1 124 ARG QG 122 no 50.0 13.2 0.102 0.768 0.666 2 0 yes 1.320 9 15
1 125 LYS QB 92 no 70.0 61.9 0.461 0.744 0.284 7 2 no 0.833 0 4
1 125 LYS QG 86 no 70.0 57.3 0.997 1.739 0.742 7 0 yes 1.525 12 33
stop_
save_
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