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 |
|
|
608292 |
5ks5   |
30135 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ks5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 17.0
_Stereo_assign_list.Deassign_count 62
_Stereo_assign_list.Deassign_percentage 37.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 78.985
_Stereo_assign_list.Total_e_high_states 258.197
_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 3 HIS QB 124 no 60.0 23.0 0.528 2.294 1.766 4 1 yes 3.910 8 10
1 4 MET QB 118 no 70.0 60.1 2.524 4.197 1.673 4 0 yes 3.040 20 31
1 4 MET QG 165 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 5 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QB 113 no 100.0 100.0 0.081 0.081 0.000 5 3 no 0.000 0 0
1 6 PRO QD 112 no 80.0 47.1 2.108 4.480 2.372 5 3 yes 4.021 3 5
1 6 PRO QG 148 no 95.0 30.5 0.272 0.890 0.618 3 3 yes 2.501 1 1
1 7 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ARG QB 155 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 8 ARG QD 143 no 40.0 10.3 0.001 0.009 0.008 3 1 no 0.150 0 0
1 8 ARG QG 164 no 80.0 45.8 0.004 0.008 0.004 1 1 no 0.150 0 0
1 9 CYS QB 62 no 70.0 34.9 1.016 2.910 1.894 8 2 yes 3.750 8 11
1 10 GLN QB 132 no 45.0 18.1 0.086 0.478 0.392 4 2 yes 1.162 2 4
1 11 ASP QB 36 yes 80.0 33.5 0.370 1.105 0.734 11 6 yes 3.461 2 4
1 12 TRP QB 163 no 100.0 100.0 0.020 0.020 0.000 1 1 no 0.000 0 0
1 13 LEU QB 78 yes 90.0 94.5 0.376 0.398 0.022 7 2 no 0.550 0 1
1 13 LEU QD 12 no 65.0 39.0 1.856 4.760 2.904 20 9 yes 3.053 14 19
1 14 GLU QB 58 yes 75.0 49.2 0.687 1.395 0.709 9 5 no 0.934 0 10
1 14 GLU QG 131 no 35.0 27.5 0.022 0.081 0.058 4 2 no 0.486 0 0
1 16 LEU QB 48 yes 95.0 83.2 0.813 0.978 0.165 9 1 yes 1.042 1 3
1 16 LEU QD 43 no 85.0 62.5 5.728 9.159 3.431 10 5 yes 3.345 20 29
1 17 HIS QB 151 no 5.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 18 TRP QB 105 no 45.0 36.1 0.077 0.212 0.136 5 0 yes 1.351 1 4
1 19 TYR QB 65 no 100.0 83.0 0.002 0.003 0.000 8 3 no 0.225 0 0
1 19 TYR QD 94 no 95.0 80.5 1.625 2.019 0.394 6 3 yes 1.933 1 6
1 19 TYR QE 97 no 80.0 37.4 2.698 7.220 4.522 6 4 yes 3.773 12 15
1 20 ASN QB 57 no 5.0 100.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 20 ASN QD 137 no 75.0 100.0 0.075 0.075 0.000 4 4 no 0.000 0 0
1 23 LEU QB 107 no 90.0 80.8 0.036 0.044 0.008 5 1 no 0.286 0 0
1 23 LEU QD 82 no 85.0 83.4 0.693 0.831 0.138 7 4 yes 1.009 1 3
1 24 GLU QB 123 no 45.0 29.5 0.188 0.638 0.450 4 1 no 0.730 0 2
1 24 GLU QG 150 no 30.0 46.5 1.166 2.510 1.344 2 0 yes 3.629 4 4
1 25 MET QB 157 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 MET QG 111 no 90.0 0.3 0.005 2.029 2.024 5 3 yes 1.288 1 1
1 27 ASP QB 74 yes 80.0 47.3 0.184 0.388 0.204 7 1 yes 1.741 1 3
1 28 CYS QB 162 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 ASP QB 91 no 95.0 19.3 0.068 0.352 0.284 6 2 yes 2.289 2 4
1 30 GLU QB 116 no 60.0 66.1 0.114 0.172 0.058 4 0 no 0.718 0 2
1 30 GLU QG 158 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.037 0 0
1 31 GLY QA 154 no 50.0 7.6 0.000 0.003 0.003 2 1 no 0.130 0 0
1 32 GLY QA 122 no 65.0 34.6 0.073 0.212 0.139 4 1 no 0.737 0 9
1 33 GLU QB 149 yes 80.0 63.3 0.177 0.280 0.103 2 0 no 0.878 0 3
1 33 GLU QG 142 yes 85.0 47.2 1.119 2.372 1.253 3 1 yes 3.330 3 4
1 34 TYR QB 64 no 35.0 84.9 0.043 0.051 0.008 8 3 no 0.387 0 0
1 34 TYR QD 101 yes 90.0 98.9 1.021 1.033 0.012 6 5 no 0.471 0 0
1 34 TYR QE 161 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 35 ASP QB 90 no 70.0 17.8 0.137 0.767 0.630 6 2 yes 3.113 1 2
1 36 GLY QA 115 no 65.0 54.1 0.006 0.010 0.005 4 0 no 0.167 0 0
1 37 MET QB 110 yes 75.0 22.1 0.537 2.429 1.892 5 3 yes 2.190 2 9
1 37 MET QG 56 no 80.0 5.6 0.004 0.065 0.061 9 5 no 0.714 0 2
1 38 GLN QB 114 no 75.0 62.4 0.039 0.062 0.023 4 0 no 0.461 0 0
1 38 GLN QE 146 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 38 GLN QG 136 no 5.0 100.0 0.001 0.001 0.000 4 3 no 0.000 0 0
1 39 ASP QB 106 no 10.0 44.2 0.001 0.001 0.001 5 1 no 0.117 0 0
1 40 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 40 GLU QG 121 no 95.0 96.3 0.001 0.001 0.000 4 1 no 0.108 0 0
1 41 PRO QB 6 no 95.0 64.7 1.348 2.083 0.735 24 15 yes 2.764 6 6
1 41 PRO QD 27 yes 95.0 90.7 0.797 0.878 0.081 15 10 yes 1.162 1 2
1 41 PRO QG 37 no 100.0 94.5 2.481 2.625 0.143 11 7 yes 1.270 1 2
1 42 ARG QB 141 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 ARG QD 109 no 70.0 0.2 0.000 0.213 0.213 5 3 no 0.346 0 0
1 42 ARG QG 72 no 40.0 13.2 0.089 0.676 0.586 8 6 no 0.801 0 5
1 43 TYR QB 3 yes 100.0 87.9 1.337 1.522 0.184 27 11 no 0.802 0 6
1 43 TYR QD 4 no 100.0 98.7 9.221 9.338 0.117 25 11 yes 1.506 1 1
1 43 TYR QE 19 no 90.0 81.6 5.952 7.294 1.342 17 10 yes 2.504 7 16
1 44 MET QB 26 no 100.0 100.0 0.484 0.484 0.000 15 7 no 0.000 0 0
1 45 MET QB 44 no 100.0 100.0 0.429 0.429 0.000 10 6 no 0.000 0 0
1 45 MET QG 77 no 70.0 62.1 0.012 0.019 0.007 7 2 no 0.171 0 0
1 46 LEU QB 16 yes 100.0 82.3 3.873 4.708 0.835 17 4 no 0.614 0 2
1 46 LEU QD 8 no 90.0 86.4 5.385 6.235 0.851 23 9 yes 1.821 6 13
1 48 ARG QB 71 no 100.0 93.6 0.913 0.976 0.063 8 5 no 0.517 0 1
1 48 ARG QD 81 no 65.0 3.3 0.015 0.468 0.453 7 4 yes 2.082 2 5
1 48 ARG QG 46 no 95.0 64.8 0.672 1.038 0.365 10 8 yes 1.323 1 2
1 49 GLU QB 80 no 100.0 85.3 1.408 1.650 0.242 7 4 no 0.000 0 0
1 49 GLU QG 25 no 40.0 13.8 0.098 0.714 0.615 15 7 no 0.978 0 16
1 51 GLU QB 102 no 100.0 100.0 0.002 0.002 0.000 6 6 no 0.061 0 0
1 51 GLU QG 130 yes 95.0 53.1 0.251 0.473 0.222 4 2 yes 1.624 2 2
1 52 MET QB 33 no 100.0 71.0 0.056 0.079 0.023 13 9 no 0.908 0 1
1 52 MET QG 67 no 100.0 99.9 0.022 0.022 0.000 8 4 no 0.098 0 0
1 53 LEU QB 23 yes 100.0 99.7 0.425 0.426 0.001 15 6 no 0.114 0 0
1 53 LEU QD 10 no 90.0 93.7 12.932 13.796 0.864 21 8 yes 1.423 5 8
1 54 PHE QB 40 no 100.0 100.0 0.012 0.012 0.000 10 2 no 0.186 0 0
1 54 PHE QD 93 yes 100.0 100.0 2.454 2.454 0.000 6 3 no 0.000 0 0
1 54 PHE QE 145 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 56 GLY QA 55 no 90.0 71.3 0.835 1.171 0.335 9 4 yes 1.180 1 2
1 57 GLY QA 104 no 45.0 59.4 0.002 0.003 0.001 5 0 no 0.116 0 0
1 58 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 58 TYR QD 100 no 100.0 97.0 3.184 3.282 0.098 6 5 no 0.570 0 1
1 58 TYR QE 99 no 100.0 99.9 1.500 1.501 0.001 6 5 no 0.135 0 0
1 59 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 60 LEU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 LEU QD 54 no 90.0 64.4 0.810 1.259 0.449 9 4 yes 1.914 3 4
1 61 GLU QB 120 no 40.0 71.9 0.104 0.144 0.041 4 1 no 0.547 0 2
1 61 GLU QG 160 no 50.0 14.6 0.099 0.678 0.579 1 1 yes 1.981 1 5
1 62 LYS QD 60 yes 100.0 98.4 0.232 0.236 0.004 9 7 no 0.000 0 0
1 62 LYS QG 11 yes 100.0 90.0 0.314 0.348 0.035 21 9 no 0.696 0 1
1 63 ASP QB 30 yes 95.0 79.8 0.509 0.638 0.129 13 6 no 0.108 0 0
1 64 PRO QB 28 no 20.0 91.4 0.031 0.034 0.003 14 6 no 0.000 0 0
1 64 PRO QD 9 yes 100.0 91.4 3.378 3.694 0.316 23 15 no 0.000 0 0
1 64 PRO QG 21 yes 100.0 85.2 0.798 0.936 0.139 16 10 yes 1.327 1 2
1 65 GLN QB 140 no 90.0 95.5 0.287 0.300 0.013 3 0 no 0.304 0 0
1 65 GLN QE 61 no 75.0 4.5 0.078 1.738 1.659 8 2 yes 3.336 6 10
1 65 GLN QG 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 66 ARG QB 45 no 90.0 90.5 1.394 1.540 0.146 10 7 no 0.427 0 0
1 66 ARG QD 108 no 40.0 9.6 0.134 1.393 1.258 5 3 yes 3.485 7 13
1 66 ARG QG 96 no 75.0 86.8 0.072 0.083 0.011 6 4 no 0.294 0 0
1 67 SER QB 42 no 55.0 93.5 0.418 0.448 0.029 10 4 yes 1.159 3 11
1 68 GLY QA 7 no 100.0 0.0 0.000 0.000 0.000 23 5 no 0.000 0 0
1 69 ASP QB 34 no 75.0 36.7 0.542 1.478 0.935 11 5 yes 2.321 5 7
1 70 LEU QB 87 no 75.0 77.7 0.501 0.645 0.144 7 6 no 0.000 0 0
1 70 LEU QD 2 no 75.0 57.2 6.762 11.824 5.062 28 17 yes 2.044 8 29
1 71 TYR QB 22 no 100.0 100.0 0.026 0.026 0.000 15 3 no 0.000 0 0
1 71 TYR QD 70 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 73 GLN QB 89 yes 90.0 99.9 0.357 0.357 0.000 6 2 no 0.073 0 0
1 73 GLN QE 86 no 40.0 80.8 0.476 0.589 0.113 7 6 no 0.450 0 0
1 73 GLN QG 38 no 60.0 53.6 0.445 0.830 0.385 11 8 yes 1.747 3 4
1 76 GLU QB 63 no 70.0 12.1 0.072 0.591 0.519 8 3 no 0.742 0 7
1 76 GLU QG 88 no 70.0 37.1 0.787 2.122 1.335 6 1 yes 3.454 14 14
1 79 MET QB 79 no 95.0 97.5 2.205 2.262 0.057 7 3 no 0.793 0 1
1 79 MET QG 128 yes 95.0 77.9 0.266 0.342 0.075 4 2 yes 1.166 1 1
1 80 GLU QB 52 no 20.0 86.2 0.171 0.198 0.027 9 3 no 0.980 0 6
1 80 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 82 MET QB 69 yes 85.0 38.1 1.640 4.303 2.663 8 5 yes 3.453 6 10
1 82 MET QG 68 no 60.0 11.4 0.760 6.655 5.894 8 5 yes 3.734 14 23
1 83 LYS QB 29 no 100.0 100.0 0.107 0.107 0.000 14 8 no 0.000 0 0
1 83 LYS QD 73 no 85.0 45.8 0.028 0.061 0.033 8 7 no 0.000 0 0
1 83 LYS QE 85 no 45.0 4.5 0.096 2.143 2.047 7 5 yes 3.292 11 19
1 83 LYS QG 127 no 90.0 90.6 0.026 0.029 0.003 4 2 no 0.249 0 0
1 84 GLY QA 76 yes 80.0 10.5 0.101 0.958 0.857 7 2 yes 1.366 1 6
1 85 ARG QB 126 no 90.0 94.5 0.030 0.032 0.002 4 2 no 0.368 0 0
1 85 ARG QG 39 no 65.0 51.5 0.291 0.564 0.273 11 10 yes 1.363 3 7
1 86 LEU QB 24 no 100.0 98.6 0.501 0.508 0.007 15 7 no 0.000 0 0
1 86 LEU QD 18 no 80.0 61.1 1.960 3.210 1.250 17 10 yes 2.627 10 12
1 88 ASN QB 51 no 65.0 98.4 0.052 0.053 0.001 9 3 no 0.090 0 0
1 88 ASN QD 119 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 89 GLN QB 20 no 55.0 38.3 0.479 1.252 0.773 16 8 no 0.742 0 13
1 89 GLN QE 98 yes 100.0 79.8 0.233 0.292 0.059 6 5 no 0.000 0 0
1 89 GLN QG 32 no 45.0 60.0 0.801 1.335 0.534 13 9 yes 1.389 3 6
1 90 TYR QB 13 no 100.0 90.3 2.188 2.422 0.235 19 7 yes 1.348 2 3
1 90 TYR QD 1 no 100.0 100.0 10.095 10.098 0.003 30 20 no 0.177 0 0
1 90 TYR QE 5 no 100.0 98.7 45.780 46.387 0.607 25 20 yes 1.756 1 6
1 91 TYR QB 41 no 40.0 100.0 0.002 0.002 0.000 10 3 no 0.000 0 0
1 91 TYR QD 66 no 60.0 79.4 0.248 0.312 0.064 8 4 no 0.749 0 2
1 91 TYR QE 53 no 85.0 95.4 6.224 6.526 0.302 9 4 yes 1.113 1 5
1 92 GLN QB 31 no 50.0 16.8 0.117 0.695 0.579 13 8 yes 2.133 2 11
1 92 GLN QE 147 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 92 GLN QG 95 no 20.0 8.8 0.196 2.226 2.029 6 4 yes 4.290 3 4
1 93 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 17 8 no 0.000 0 0
1 93 LYS QD 14 yes 75.0 57.1 0.331 0.581 0.249 19 11 no 0.827 0 9
1 93 LYS QE 84 no 50.0 8.2 0.230 2.809 2.580 7 5 yes 2.996 16 19
1 93 LYS QG 15 no 80.0 33.1 0.087 0.263 0.176 18 14 no 0.895 0 2
1 95 GLU QB 59 no 60.0 62.3 0.213 0.341 0.129 9 6 no 0.701 0 7
1 95 GLU QG 135 yes 100.0 30.6 0.622 2.029 1.408 4 3 yes 1.265 1 1
1 96 GLU QB 50 no 30.0 7.8 0.113 1.446 1.333 9 3 yes 3.983 4 10
1 96 GLU QG 134 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 98 TRP QB 47 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 100 GLN QB 83 no 15.0 100.0 0.024 0.024 0.000 7 5 no 0.000 0 0
1 100 GLN QE 138 no 95.0 76.3 0.020 0.026 0.006 3 0 no 0.557 0 1
1 100 GLN QG 125 no 70.0 47.2 0.277 0.587 0.310 4 2 yes 2.786 2 2
1 101 MET QB 133 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 101 MET QG 49 no 80.0 74.9 0.112 0.150 0.038 9 3 no 0.726 0 1
1 102 GLU QB 92 yes 90.0 46.5 0.365 0.784 0.419 6 3 yes 1.387 4 7
1 102 GLU QG 144 no 70.0 34.2 0.636 1.860 1.224 3 2 yes 2.428 5 13
1 103 GLU QB 75 no 70.0 23.3 0.187 0.800 0.613 7 2 yes 2.000 5 11
1 103 GLU QG 159 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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