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 |
|
|
638923 |
6q2z   |
34334 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6q2z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 60
_Stereo_assign_list.Swap_percentage 47.6
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 7.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 33.012
_Stereo_assign_list.Total_e_high_states 595.610
_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 ASN QB 126 yes 100.0 99.9 0.620 0.621 0.000 2 2 no 0.063 0 0
1 2 ASN QD 38 no 100.0 83.3 7.211 8.651 1.441 14 5 no 0.217 0 0
1 3 LYS QB 88 yes 100.0 99.8 2.204 2.208 0.004 7 0 no 0.214 0 0
1 3 LYS QG 87 yes 75.0 48.7 0.283 0.583 0.299 7 0 no 0.952 0 9
1 5 HIS QB 80 yes 100.0 99.1 3.193 3.222 0.029 8 1 no 0.217 0 0
1 6 PHE QB 32 no 100.0 99.4 5.913 5.949 0.036 15 5 no 0.217 0 0
1 7 GLU QG 52 yes 100.0 99.7 1.545 1.550 0.005 11 1 no 0.133 0 0
1 8 VAL QG 14 yes 100.0 100.0 13.445 13.450 0.004 23 4 no 0.095 0 0
1 9 PHE QB 92 yes 100.0 100.0 2.726 2.727 0.001 6 0 no 0.083 0 0
1 10 VAL QG 4 yes 100.0 94.8 32.492 34.292 1.800 30 4 no 0.192 0 0
1 11 ASP QB 22 yes 100.0 99.1 4.766 4.808 0.041 16 2 no 0.168 0 0
1 14 ASP QB 102 yes 100.0 98.4 3.029 3.079 0.050 6 4 no 0.231 0 0
1 15 LYS QB 26 no 100.0 94.7 4.619 4.875 0.257 16 7 no 0.421 0 0
1 15 LYS QD 101 no 100.0 77.8 4.458 5.732 1.274 6 4 no 0.231 0 0
1 15 LYS QG 40 no 15.0 45.6 0.675 1.481 0.806 13 0 yes 1.780 12 18
1 16 TYR QB 46 no 100.0 99.9 2.575 2.578 0.003 13 3 no 0.185 0 0
1 17 ARG QB 96 no 100.0 99.5 1.549 1.556 0.007 6 1 no 0.270 0 0
1 17 ARG QG 74 yes 95.0 93.2 2.450 2.630 0.180 9 2 yes 1.691 1 2
1 18 TRP QB 6 no 100.0 68.3 3.244 4.749 1.505 28 5 no 0.327 0 0
1 19 ARG QB 62 no 100.0 100.0 3.111 3.112 0.001 10 1 no 0.097 0 0
1 20 LEU QB 30 yes 100.0 99.8 4.068 4.076 0.008 15 4 no 0.086 0 0
1 20 LEU QD 2 no 100.0 94.3 47.319 50.196 2.878 52 10 no 0.146 0 0
1 22 HIS QB 24 no 100.0 97.1 3.222 3.320 0.098 16 5 no 0.370 0 0
1 23 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 ASN QB 58 no 100.0 100.0 2.614 2.614 0.000 11 6 no 0.027 0 0
1 24 ASN QD 48 yes 100.0 98.9 2.669 2.698 0.029 13 8 no 0.180 0 0
1 25 GLY QA 95 yes 100.0 98.9 0.884 0.894 0.010 6 1 no 0.188 0 0
1 26 ASN QB 56 no 100.0 97.9 4.485 4.582 0.097 11 5 no 0.370 0 0
1 26 ASN QD 12 yes 100.0 91.9 4.658 5.067 0.409 24 12 no 0.188 0 0
1 27 ILE QG 104 no 100.0 100.0 1.085 1.085 0.000 5 0 no 0.016 0 0
1 28 LEU QD 18 no 100.0 99.4 26.495 26.665 0.170 20 8 no 0.404 0 0
1 30 ASP QB 16 no 100.0 99.6 2.440 2.449 0.009 20 3 no 0.110 0 0
1 32 GLY QA 36 no 100.0 99.9 3.894 3.897 0.004 14 3 no 0.104 0 0
1 33 GLU QB 72 yes 100.0 96.7 4.128 4.268 0.140 9 1 no 0.194 0 0
1 33 GLU QG 78 no 50.0 15.2 0.005 0.035 0.030 8 0 no 0.421 0 0
1 34 GLY QA 84 yes 95.0 93.6 0.378 0.404 0.026 8 4 no 0.270 0 0
1 35 TYR QB 116 no 95.0 98.0 0.152 0.156 0.003 4 0 no 0.175 0 0
1 37 SER QB 44 no 100.0 97.6 1.150 1.178 0.028 13 1 no 0.144 0 0
1 38 LYS QB 106 no 100.0 100.0 1.746 1.746 0.000 5 1 no 0.000 0 0
1 38 LYS QG 64 yes 100.0 82.9 5.722 6.900 1.178 10 2 no 0.636 0 1
1 39 GLN QB 82 yes 100.0 93.9 0.280 0.298 0.018 8 2 no 0.175 0 0
1 39 GLN QE 123 no 100.0 100.0 1.176 1.176 0.000 3 0 no 0.000 0 0
1 40 LYS QG 51 no 100.0 99.8 2.857 2.861 0.005 11 1 no 0.133 0 0
1 42 LYS QB 54 yes 100.0 99.5 1.427 1.434 0.007 11 4 no 0.122 0 0
1 42 LYS QE 100 yes 95.0 90.9 1.086 1.194 0.108 6 4 no 0.943 0 4
1 42 LYS QG 71 yes 100.0 99.0 3.246 3.279 0.033 9 1 no 0.566 0 1
1 43 GLN QE 34 no 100.0 98.9 2.559 2.587 0.028 15 8 no 0.129 0 0
1 43 GLN QG 90 no 100.0 100.0 0.716 0.716 0.000 7 2 no 0.000 0 0
1 46 GLU QG 68 no 100.0 86.7 0.147 0.169 0.022 9 0 no 0.223 0 0
1 47 SER QB 115 yes 100.0 100.0 0.507 0.507 0.000 4 0 no 0.000 0 0
1 48 VAL QG 8 yes 100.0 98.1 17.656 17.992 0.335 24 4 no 0.183 0 0
1 49 LYS QB 77 no 100.0 100.0 1.496 1.496 0.000 8 0 no 0.048 0 0
1 50 ARG QB 66 no 100.0 99.6 3.028 3.040 0.012 10 3 no 0.221 0 0
1 50 ARG QG 118 no 30.0 5.7 0.001 0.010 0.010 4 1 no 0.235 0 0
1 51 ASN QB 20 yes 100.0 96.5 3.828 3.967 0.139 18 9 no 0.221 0 0
1 51 ASN QD 10 no 100.0 97.0 7.515 7.745 0.230 24 7 no 0.229 0 0
1 53 PRO QD 43 yes 100.0 99.3 3.598 3.624 0.027 13 1 no 0.244 0 0
1 53 PRO QG 114 yes 100.0 99.9 2.456 2.458 0.002 4 0 no 0.070 0 0
1 54 ASP QB 108 yes 100.0 87.8 3.227 3.675 0.447 5 3 no 0.103 0 0
1 57 VAL QG 29 no 80.0 73.5 4.736 6.440 1.704 15 4 yes 1.835 12 20
1 58 ILE QG 61 yes 100.0 99.8 3.102 3.109 0.007 10 1 no 0.156 0 0
1 59 GLU QB 113 no 100.0 100.0 0.090 0.090 0.000 4 0 no 0.290 0 0
1 59 GLU QG 122 yes 100.0 90.9 0.502 0.553 0.050 3 0 no 0.280 0 0
2 2 ASN QB 125 yes 100.0 99.9 0.562 0.563 0.001 2 2 no 0.103 0 0
2 2 ASN QD 37 no 100.0 82.5 7.035 8.531 1.497 14 5 no 0.179 0 0
2 3 LYS QB 86 yes 100.0 100.0 2.236 2.236 0.000 7 0 no 0.071 0 0
2 3 LYS QG 85 yes 90.0 79.5 0.545 0.686 0.141 7 0 yes 1.017 1 5
2 5 HIS QB 79 yes 100.0 99.2 3.263 3.291 0.028 8 1 no 0.179 0 0
2 6 PHE QB 31 no 100.0 99.5 5.921 5.952 0.032 15 5 no 0.162 0 0
2 7 GLU QG 50 yes 100.0 99.7 1.480 1.485 0.005 11 1 no 0.156 0 0
2 8 VAL QG 13 yes 100.0 100.0 13.544 13.549 0.005 23 4 no 0.103 0 0
2 9 PHE QB 91 yes 100.0 99.9 2.679 2.680 0.002 6 0 no 0.071 0 0
2 10 VAL QG 3 yes 100.0 95.1 32.061 33.706 1.645 30 4 no 0.569 0 3
2 11 ASP QB 21 yes 100.0 99.1 4.729 4.772 0.043 16 2 no 0.162 0 0
2 14 ASP QB 99 yes 90.0 84.2 2.039 2.422 0.383 6 4 yes 1.343 2 5
2 15 LYS QB 25 no 100.0 95.5 4.937 5.167 0.230 16 7 no 0.517 0 1
2 15 LYS QD 98 no 100.0 83.5 3.930 4.706 0.776 6 4 yes 1.739 2 2
2 15 LYS QG 39 no 35.0 83.7 2.835 3.385 0.550 13 0 yes 1.765 28 43
2 16 TYR QB 45 no 100.0 99.6 2.415 2.424 0.009 13 3 no 0.199 0 0
2 17 ARG QB 94 no 100.0 99.0 1.574 1.590 0.016 6 1 no 0.261 0 0
2 17 ARG QG 73 yes 80.0 72.9 1.776 2.438 0.662 9 2 yes 1.745 4 6
2 18 TRP QB 5 no 100.0 68.6 3.285 4.787 1.502 28 5 no 0.303 0 0
2 19 ARG QB 60 no 100.0 100.0 3.327 3.329 0.001 10 1 no 0.149 0 0
2 20 LEU QB 28 yes 100.0 99.8 4.058 4.066 0.008 15 4 no 0.092 0 0
2 20 LEU QD 1 no 100.0 94.0 47.484 50.523 3.039 52 10 no 0.155 0 0
2 22 HIS QB 23 no 100.0 97.2 3.359 3.457 0.098 16 5 no 0.338 0 0
2 23 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 24 ASN QB 57 no 100.0 100.0 2.615 2.617 0.001 11 6 no 0.151 0 0
2 24 ASN QD 47 yes 100.0 98.9 2.771 2.801 0.031 13 8 no 0.193 0 0
2 25 GLY QA 93 yes 100.0 98.9 0.889 0.899 0.010 6 1 no 0.199 0 0
2 26 ASN QB 55 no 100.0 97.9 4.479 4.576 0.097 11 5 no 0.338 0 0
2 26 ASN QD 11 yes 100.0 91.7 4.744 5.172 0.428 24 12 no 0.199 0 0
2 27 ILE QG 103 no 100.0 100.0 1.083 1.083 0.000 5 0 no 0.012 0 0
2 28 LEU QD 17 no 100.0 99.3 26.625 26.809 0.183 20 8 no 0.389 0 0
2 30 ASP QB 15 no 100.0 99.5 2.492 2.504 0.012 20 3 no 0.314 0 0
2 32 GLY QA 35 no 100.0 99.9 3.926 3.930 0.004 14 3 no 0.102 0 0
2 33 GLU QB 70 yes 100.0 96.5 4.219 4.370 0.151 9 1 no 0.216 0 0
2 33 GLU QG 76 no 55.0 18.2 0.004 0.023 0.018 8 0 no 0.246 0 0
2 34 GLY QA 83 yes 85.0 84.4 0.347 0.412 0.064 8 4 no 0.261 0 0
2 35 TYR QB 112 no 95.0 97.3 0.124 0.127 0.003 4 0 no 0.133 0 0
2 37 SER QB 42 no 100.0 98.2 1.434 1.460 0.026 13 1 no 0.146 0 0
2 38 LYS QB 105 no 100.0 100.0 1.744 1.744 0.000 5 1 no 0.000 0 0
2 38 LYS QG 63 yes 100.0 86.8 5.302 6.106 0.804 10 2 no 0.394 0 0
2 39 GLN QB 81 yes 100.0 92.6 0.282 0.305 0.023 8 2 no 0.203 0 0
2 39 GLN QE 120 no 100.0 100.0 1.152 1.152 0.000 3 0 no 0.000 0 0
2 40 LYS QG 49 no 100.0 99.8 2.917 2.923 0.007 11 1 no 0.118 0 0
2 42 LYS QB 53 yes 100.0 99.5 1.358 1.365 0.007 11 4 no 0.111 0 0
2 42 LYS QE 97 yes 95.0 88.7 0.726 0.819 0.093 6 4 no 0.852 0 3
2 42 LYS QG 69 yes 100.0 98.8 3.205 3.244 0.039 9 1 no 0.527 0 1
2 43 GLN QE 33 no 100.0 99.0 2.194 2.216 0.022 15 8 no 0.150 0 0
2 43 GLN QG 89 no 100.0 100.0 0.694 0.694 0.000 7 2 no 0.000 0 0
2 46 GLU QG 67 no 100.0 85.1 0.128 0.150 0.022 9 0 no 0.175 0 0
2 47 SER QB 111 yes 100.0 100.0 0.508 0.508 0.000 4 0 no 0.000 0 0
2 48 VAL QG 7 yes 100.0 98.2 17.700 18.025 0.324 24 4 no 0.177 0 0
2 49 LYS QB 75 no 100.0 100.0 1.457 1.457 0.000 8 0 no 0.023 0 0
2 50 ARG QB 65 no 100.0 99.9 3.642 3.646 0.005 10 3 no 0.125 0 0
2 50 ARG QG 117 no 85.0 34.8 0.005 0.013 0.009 4 1 no 0.234 0 0
2 51 ASN QB 19 yes 100.0 96.9 3.777 3.897 0.120 18 9 no 0.147 0 0
2 51 ASN QD 9 no 100.0 96.9 7.525 7.763 0.239 24 7 no 0.234 0 0
2 53 PRO QD 41 yes 100.0 99.0 3.676 3.713 0.036 13 1 no 0.264 0 0
2 53 PRO QG 110 yes 100.0 99.9 2.535 2.537 0.002 4 0 no 0.064 0 0
2 54 ASP QB 107 yes 100.0 85.5 3.086 3.609 0.523 5 3 no 0.084 0 0
2 57 VAL QG 27 no 65.0 44.3 2.327 5.254 2.927 15 4 yes 1.832 21 35
2 58 ILE QG 59 yes 95.0 99.5 2.831 2.846 0.015 10 1 no 0.347 0 0
2 59 GLU QB 109 no 100.0 100.0 0.088 0.088 0.000 4 0 no 0.270 0 0
2 59 GLU QG 119 yes 100.0 89.7 0.454 0.506 0.052 3 0 no 0.266 0 0
stop_
save_
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