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 |
|
|
436125 |
2k0d   |
15645 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k0d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 1.251
_Stereo_assign_list.Total_e_high_states 106.563
_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 9 GLU QB 110 no 33.3 98.3 0.014 0.014 0.000 2 1 no 0.058 0 0
1 9 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 LEU QB 87 no 56.7 87.3 0.003 0.004 0.000 9 6 no 0.053 0 0
1 10 LEU QD 10 no 100.0 99.6 4.971 4.990 0.018 39 22 no 0.189 0 0
1 11 LYS QB 40 no 100.0 95.9 0.225 0.235 0.010 19 11 no 0.166 0 0
1 11 LYS QD 55 no 100.0 99.2 3.714 3.745 0.031 15 7 no 0.182 0 0
1 11 LYS QE 58 no 100.0 99.5 1.887 1.895 0.009 15 8 no 0.171 0 0
1 12 ASN QD 94 no 33.3 85.9 0.019 0.022 0.003 7 2 no 0.161 0 0
1 13 SER QB 82 no 100.0 99.7 1.487 1.491 0.005 10 0 no 0.104 0 0
1 14 ILE QG 63 no 56.7 95.6 0.129 0.135 0.006 14 5 no 0.178 0 0
1 16 ASP QB 49 no 100.0 53.9 0.011 0.021 0.010 17 12 no 0.182 0 0
1 19 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 GLU QG 47 no 26.7 97.0 0.263 0.272 0.008 17 7 no 0.121 0 0
1 21 GLU QB 28 no 100.0 87.9 0.058 0.066 0.008 26 9 no 0.166 0 0
1 21 GLU QG 93 no 100.0 100.0 0.126 0.126 0.000 7 2 no 0.000 0 0
1 22 PHE QB 92 no 13.3 72.4 0.006 0.008 0.002 7 2 no 0.119 0 0
1 23 VAL QG 2 no 100.0 99.4 5.508 5.541 0.032 67 45 no 0.274 0 0
1 24 GLN QB 78 no 83.3 97.4 0.040 0.041 0.001 11 5 no 0.177 0 0
1 24 GLN QE 99 no 80.0 99.2 0.572 0.577 0.005 4 2 no 0.161 0 0
1 25 LEU QB 23 no 66.7 75.9 0.076 0.100 0.024 29 15 no 0.150 0 0
1 25 LEU QD 3 no 80.0 99.5 0.804 0.808 0.004 59 48 no 0.138 0 0
1 26 LEU QB 13 no 100.0 99.4 1.857 1.869 0.012 34 22 no 0.150 0 0
1 26 LEU QD 1 no 100.0 98.2 1.452 1.479 0.027 76 51 no 0.207 0 0
1 27 LYS QB 37 no 100.0 99.8 4.867 4.876 0.010 21 9 no 0.224 0 0
1 27 LYS QG 38 no 56.7 89.2 0.100 0.113 0.012 21 12 no 0.208 0 0
1 28 GLU QB 30 no 60.0 99.2 0.815 0.822 0.007 26 20 no 0.224 0 0
1 29 ILE QG 60 no 100.0 99.9 2.068 2.070 0.002 15 10 no 0.132 0 0
1 30 GLU QB 64 no 40.0 98.1 0.309 0.315 0.006 14 9 no 0.252 0 0
1 30 GLU QG 61 no 80.0 97.6 0.836 0.856 0.021 15 13 no 0.224 0 0
1 31 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QG 69 no 96.7 96.1 0.170 0.177 0.007 13 8 no 0.210 0 0
1 32 GLU QB 26 no 66.7 98.4 1.846 1.877 0.031 28 19 no 0.228 0 0
1 32 GLU QG 42 no 86.7 99.2 1.092 1.100 0.009 19 13 no 0.199 0 0
1 33 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 VAL QG 32 no 93.3 100.0 0.722 0.722 0.000 24 11 no 0.033 0 0
1 38 ASP QB 90 no 40.0 53.3 0.006 0.012 0.006 8 5 no 0.144 0 0
1 39 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 VAL QG 18 no 73.3 98.5 1.728 1.754 0.026 31 19 no 0.187 0 0
1 41 LEU QB 16 no 100.0 92.5 0.393 0.426 0.032 33 14 no 0.226 0 0
1 41 LEU QD 9 no 100.0 99.9 10.538 10.550 0.011 39 22 no 0.149 0 0
1 42 ASP QB 66 no 100.0 98.0 0.648 0.661 0.014 13 6 no 0.207 0 0
1 43 VAL QG 17 no 73.3 29.3 0.044 0.151 0.107 33 23 no 0.334 0 0
1 44 LEU QB 19 no 100.0 92.4 1.268 1.373 0.105 31 20 no 0.334 0 0
1 44 LEU QD 7 no 100.0 99.9 2.374 2.377 0.003 45 28 no 0.121 0 0
1 45 LEU QB 27 no 100.0 99.5 3.674 3.694 0.019 27 12 no 0.169 0 0
1 45 LEU QD 6 no 100.0 97.7 0.753 0.770 0.018 47 25 no 0.194 0 0
1 46 GLU QB 86 no 96.7 84.7 0.130 0.154 0.023 9 4 no 0.194 0 0
1 46 GLU QG 83 no 100.0 98.9 0.728 0.736 0.008 10 4 no 0.133 0 0
1 47 HIS QB 57 no 100.0 76.7 0.049 0.063 0.015 15 8 no 0.148 0 0
1 48 PHE QB 36 no 73.3 62.9 0.014 0.022 0.008 21 8 no 0.146 0 0
1 49 VAL QG 11 no 100.0 97.8 2.563 2.619 0.057 36 22 no 0.314 0 0
1 50 LYS QB 46 no 100.0 100.0 1.622 1.622 0.000 17 3 no 0.018 0 0
1 50 LYS QG 43 no 96.7 94.1 0.262 0.278 0.016 18 5 no 0.179 0 0
1 51 ILE QG 22 no 100.0 99.7 2.570 2.577 0.007 29 9 no 0.133 0 0
1 53 GLU QB 111 no 23.3 25.4 0.004 0.016 0.012 1 0 no 0.156 0 0
1 53 GLU QG 96 no 70.0 99.1 0.478 0.482 0.004 6 4 no 0.153 0 0
1 54 HIS QB 50 no 100.0 100.0 0.111 0.111 0.000 17 13 no 0.016 0 0
1 55 PRO QB 98 no 76.7 45.6 0.013 0.028 0.015 4 2 no 0.194 0 0
1 55 PRO QD 74 no 26.7 62.6 0.005 0.008 0.003 12 4 no 0.088 0 0
1 55 PRO QG 91 no 100.0 97.2 0.453 0.466 0.013 7 0 no 0.136 0 0
1 56 ASP QB 53 no 100.0 99.8 0.004 0.004 0.000 16 7 no 0.222 0 0
1 57 GLY QA 29 no 100.0 94.9 1.522 1.604 0.081 26 10 no 0.314 0 0
1 60 LEU QB 15 no 100.0 97.4 0.433 0.444 0.012 33 14 no 0.210 0 0
1 60 LEU QD 5 no 100.0 100.0 3.914 3.914 0.000 48 23 no 0.050 0 0
1 61 ILE QG 12 no 26.7 95.5 0.155 0.162 0.007 35 23 no 0.162 0 0
1 62 TYR QB 75 no 100.0 100.0 0.025 0.025 0.000 11 0 no 0.187 0 0
1 63 GLU QB 31 no 93.3 99.7 2.969 2.978 0.009 24 10 no 0.195 0 0
1 63 GLU QG 56 no 96.7 98.0 0.398 0.406 0.008 15 8 no 0.110 0 0
1 67 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QD 77 no 3.3 63.5 0.001 0.002 0.001 11 3 no 0.118 0 0
1 67 ARG QG 39 no 100.0 100.0 0.867 0.867 0.000 20 8 no 0.006 0 0
1 71 ASN QB 72 no 100.0 98.9 0.578 0.585 0.007 12 2 no 0.207 0 0
1 71 ASN QD 100 no 60.0 100.0 0.526 0.526 0.000 4 3 no 0.057 0 0
1 72 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 GLY QA 85 no 50.0 89.7 0.044 0.049 0.005 9 4 no 0.158 0 0
1 76 GLY QA 103 no 73.3 76.8 0.018 0.024 0.005 3 3 no 0.158 0 0
1 77 GLY QA 71 no 53.3 99.4 0.462 0.465 0.003 13 10 no 0.230 0 0
1 78 GLY QA 33 no 83.3 93.3 0.072 0.077 0.005 23 16 no 0.230 0 0
1 79 PRO QB 8 no 100.0 99.5 0.787 0.790 0.004 40 33 no 0.124 0 0
1 79 PRO QD 84 no 76.7 46.5 0.003 0.005 0.003 10 7 no 0.147 0 0
1 79 PRO QG 21 no 100.0 99.9 1.105 1.105 0.001 30 25 no 0.058 0 0
1 80 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 80 GLU QG 59 no 66.7 94.6 0.023 0.025 0.001 15 9 no 0.058 0 0
1 81 GLY QA 44 no 100.0 99.0 2.634 2.661 0.026 18 7 no 0.194 0 0
1 82 ILE QG 25 no 96.7 97.5 0.231 0.236 0.006 28 16 no 0.118 0 0
1 83 VAL QG 4 no 100.0 98.9 5.719 5.785 0.066 58 31 no 0.396 0 0
1 84 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 84 LYS QG 80 no 83.3 100.0 0.175 0.175 0.000 11 7 no 0.024 0 0
1 85 GLU QB 41 no 100.0 98.6 0.823 0.835 0.012 19 12 no 0.167 0 0
1 86 ILE QG 24 no 90.0 99.7 0.794 0.797 0.003 28 11 no 0.163 0 0
1 87 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QE 89 no 23.3 98.5 0.023 0.024 0.000 8 4 no 0.084 0 0
1 87 LYS QG 48 no 100.0 99.8 0.432 0.433 0.001 17 8 no 0.114 0 0
1 88 GLU QB 45 no 76.7 99.9 0.035 0.035 0.000 18 14 no 0.019 0 0
1 88 GLU QG 51 no 96.7 99.8 0.197 0.197 0.000 16 5 no 0.092 0 0
1 89 TRP QB 76 no 100.0 99.7 2.488 2.497 0.009 11 2 no 0.141 0 0
1 90 ARG QB 20 no 100.0 99.4 2.040 2.052 0.012 30 18 no 0.149 0 0
1 90 ARG QD 14 no 83.3 98.0 0.221 0.226 0.005 33 10 no 0.135 0 0
1 90 ARG QG 62 no 96.7 99.2 1.242 1.252 0.010 15 14 no 0.141 0 0
1 93 ASN QB 68 no 96.7 25.7 0.001 0.002 0.002 13 8 no 0.185 0 0
1 93 ASN QD 102 no 33.3 97.9 0.147 0.150 0.003 3 3 no 0.091 0 0
1 95 LYS QB 34 no 93.3 54.9 0.020 0.036 0.016 23 21 no 0.239 0 0
1 95 LYS QD 67 no 23.3 96.4 0.060 0.062 0.002 13 8 no 0.097 0 0
1 95 LYS QE 54 no 90.0 98.4 0.332 0.337 0.005 16 9 no 0.110 0 0
1 95 LYS QG 70 no 96.7 99.7 0.262 0.263 0.001 13 10 no 0.130 0 0
1 96 PRO QB 81 no 100.0 99.8 0.302 0.303 0.001 11 8 no 0.074 0 0
1 96 PRO QD 88 no 90.0 100.0 0.226 0.226 0.000 8 4 no 0.009 0 0
1 96 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.050 0 0
1 97 GLY QA 52 no 100.0 100.0 1.310 1.311 0.000 16 6 no 0.066 0 0
1 98 PHE QB 65 no 100.0 99.9 0.124 0.124 0.000 13 1 no 0.036 0 0
1 99 LYS QB 35 no 6.7 76.3 0.160 0.210 0.050 22 3 no 0.196 0 0
1 99 LYS QG 101 no 93.3 99.9 2.987 2.990 0.003 3 0 no 0.098 0 0
1 100 GLN QB 79 no 100.0 98.9 1.864 1.885 0.021 11 7 no 0.153 0 0
1 100 GLN QE 104 no 10.0 86.0 0.008 0.009 0.001 2 0 no 0.106 0 0
1 101 GLY QA 73 no 93.3 98.2 0.075 0.076 0.001 12 3 no 0.114 0 0
stop_
save_
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