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 |
|
|
431472 |
2jq5   |
15270 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jq5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 5.2
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 12.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 99.331
_Stereo_assign_list.Total_e_high_states 630.324
_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 1 MET QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 ASN QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 CYS QB 122 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 4 VAL QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 CYS QB 121 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 7 SER QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 38 no 100.0 99.4 0.182 0.183 0.001 17 6 no 0.095 0 0
1 9 LYS QE 154 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 LYS QG 25 no 100.0 98.6 1.210 1.227 0.018 19 5 no 0.191 0 0
1 11 TYR QB 118 no 100.0 100.0 0.300 0.300 0.000 6 0 no 0.000 0 0
1 11 TYR QD 78 yes 100.0 100.0 5.688 5.688 0.000 11 3 no 0.031 0 0
1 11 TYR QE 125 yes 100.0 100.0 25.613 25.613 0.000 5 0 no 0.021 0 0
1 12 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ASP QB 22 no 100.0 99.7 1.877 1.883 0.006 19 3 no 0.195 0 0
1 14 CYS QB 9 no 100.0 98.6 0.560 0.568 0.008 23 8 no 0.146 0 0
1 15 CYS QB 63 no 100.0 84.9 2.878 3.392 0.513 13 3 no 0.003 0 0
1 17 PRO QB 95 no 100.0 99.9 0.362 0.362 0.000 9 4 no 0.054 0 0
1 18 LEU QD 1 no 100.0 100.0 20.381 20.388 0.007 42 8 no 0.133 0 0
1 19 LEU QB 79 no 100.0 100.0 2.240 2.241 0.001 11 4 no 0.101 0 0
1 19 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.001 0 0
1 21 ARG QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ARG QB 29 no 90.0 99.9 0.478 0.478 0.000 18 2 no 0.054 0 0
1 24 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 28 PRO QB 81 no 100.0 100.0 0.375 0.375 0.000 10 2 no 0.000 0 0
1 28 PRO QD 91 no 85.0 100.0 0.232 0.232 0.000 9 0 no 0.000 0 0
1 28 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.046 0 0
1 31 LEU QB 12 no 100.0 100.0 2.357 2.357 0.000 22 7 no 0.048 0 0
1 31 LEU QD 11 no 0.0 0.0 0.000 0.000 0.000 22 6 no 0.030 0 0
1 33 ARG QD 136 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.302 0 0
1 33 ARG QG 87 no 100.0 100.0 1.360 1.361 0.000 10 4 no 0.056 0 0
1 34 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 35 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 36 TYR QB 53 no 100.0 100.0 1.239 1.239 0.000 15 5 no 0.013 0 0
1 36 TYR QD 50 no 100.0 100.0 28.448 28.448 0.000 16 7 no 0.056 0 0
1 36 TYR QE 19 no 100.0 91.1 45.585 50.033 4.448 20 5 yes 1.925 10 10
1 39 TYR QB 64 no 75.0 86.1 0.529 0.615 0.086 13 4 no 0.480 0 0
1 39 TYR QD 110 yes 100.0 100.0 8.601 8.603 0.002 7 0 no 0.102 0 0
1 39 TYR QE 109 yes 100.0 99.9 15.114 15.123 0.010 7 0 no 0.151 0 0
1 41 LEU QD 69 no 0.0 0.0 0.000 0.467 0.467 12 2 no 0.000 0 0
1 42 LYS QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QE 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ASP QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PHE QB 93 no 100.0 100.0 0.479 0.479 0.000 9 1 no 0.000 0 0
1 44 PHE QD 45 no 70.0 59.5 6.478 10.883 4.405 16 3 yes 3.456 18 35
1 44 PHE QE 104 no 70.0 59.3 3.777 6.372 2.595 8 3 yes 2.321 15 30
1 45 ASP QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 TYR QB 54 no 100.0 98.6 0.468 0.475 0.007 14 0 no 0.125 0 0
1 46 TYR QD 68 no 100.0 100.0 3.374 3.374 0.000 12 2 no 0.062 0 0
1 46 TYR QE 80 no 100.0 100.0 8.933 8.933 0.000 10 0 no 0.010 0 0
1 47 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 VAL QG 7 no 100.0 0.0 0.000 0.003 0.003 24 8 no 0.120 0 0
1 52 ASP QB 6 no 100.0 98.9 1.385 1.401 0.016 25 11 no 0.190 0 0
1 53 PRO QB 142 no 35.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 53 PRO QD 88 no 100.0 99.8 1.236 1.239 0.003 10 5 no 0.117 0 0
1 55 ARG QB 17 no 100.0 53.1 0.776 1.462 0.686 21 8 yes 3.201 2 2
1 55 ARG QG 8 no 100.0 78.1 2.622 3.356 0.734 23 7 yes 3.397 2 2
1 56 ARG QB 32 no 100.0 100.0 1.317 1.317 0.000 18 4 no 0.000 0 0
1 56 ARG QG 16 no 90.0 99.9 0.259 0.259 0.000 21 4 no 0.040 0 0
1 57 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 58 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.047 0 0
1 59 PHE QB 77 no 95.0 100.0 0.572 0.572 0.000 11 3 no 0.022 0 0
1 59 PHE QD 67 no 100.0 100.0 11.796 11.797 0.001 12 2 no 0.057 0 0
1 59 PHE QE 112 no 100.0 100.0 20.992 20.994 0.002 7 2 no 0.097 0 0
1 61 HIS QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASP QB 124 no 100.0 0.0 0.000 0.012 0.012 6 4 no 0.319 0 0
1 63 VAL QG 36 no 100.0 99.4 2.378 2.393 0.015 17 4 no 0.319 0 0
1 64 ASN QB 107 no 95.0 0.0 0.000 1.872 1.872 8 4 no 0.000 0 0
1 65 ARG QB 74 no 100.0 99.7 0.272 0.273 0.001 12 5 no 0.088 0 0
1 67 TRP QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 MET QB 126 no 100.0 22.3 0.696 3.117 2.421 5 2 no 0.000 0 0
1 69 GLU QB 71 no 80.0 100.0 0.131 0.131 0.000 12 3 no 0.014 0 0
1 69 GLU QG 4 no 100.0 99.6 1.111 1.116 0.005 27 7 no 0.093 0 0
1 70 GLU QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 71 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 10 6 yes 1.111 1 1
1 72 ASP QB 106 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.102 0 0
1 73 PHE QB 94 no 75.0 66.8 0.081 0.121 0.040 9 2 no 0.000 0 0
1 73 PHE QD 101 yes 75.0 64.9 4.023 6.203 2.180 8 2 yes 1.856 15 17
1 73 PHE QE 90 yes 75.0 46.1 4.109 8.909 4.800 10 7 yes 2.686 27 30
1 74 LEU QB 33 no 100.0 100.0 1.644 1.645 0.001 18 9 no 0.064 0 0
1 74 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.014 0 0
1 75 GLU QB 73 no 85.0 100.0 0.276 0.277 0.000 12 4 no 0.026 0 0
1 76 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 LEU QD 2 no 95.0 0.0 0.000 0.309 0.309 30 18 no 0.575 0 1
1 77 ARG QB 27 no 100.0 100.0 0.491 0.491 0.000 18 1 no 0.034 0 0
1 77 ARG QG 55 no 100.0 100.0 2.501 2.502 0.001 14 1 no 0.072 0 0
1 78 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 79 LEU QB 37 no 65.0 95.5 0.012 0.012 0.001 17 6 no 0.069 0 0
1 79 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 81 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LYS QG 28 no 100.0 100.0 2.004 2.004 0.000 18 2 no 0.007 0 0
1 85 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QB 115 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0
1 87 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 88 GLY QA 3 no 100.0 92.1 1.381 1.499 0.118 28 8 yes 1.535 1 1
1 90 VAL QG 10 no 100.0 0.0 0.000 1.543 1.543 22 4 yes 1.286 3 6
1 91 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 92 PHE QB 26 no 90.0 100.0 0.108 0.108 0.000 19 8 no 0.000 0 0
1 92 PHE QD 24 yes 85.0 81.2 22.551 27.774 5.223 19 4 yes 3.115 22 25
1 92 PHE QE 111 yes 85.0 81.4 16.772 20.594 3.822 7 2 yes 3.675 12 13
1 93 ILE QG 23 no 100.0 100.0 0.003 0.003 0.000 19 4 no 0.078 0 0
1 95 ARG QB 35 no 100.0 100.0 0.957 0.957 0.000 17 4 no 0.023 0 0
1 95 ARG QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ARG QG 31 no 75.0 98.3 0.035 0.035 0.001 18 4 no 0.061 0 0
1 96 PHE QB 56 no 100.0 99.8 0.975 0.977 0.002 14 2 no 0.121 0 0
1 96 PHE QD 42 no 100.0 100.0 21.968 21.968 0.000 16 2 no 0.086 0 0
1 96 PHE QE 72 no 100.0 100.0 25.184 25.188 0.003 12 4 no 0.073 0 0
1 97 ARG QB 60 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.102 0 0
1 98 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 GLY QA 84 no 100.0 100.0 2.170 2.170 0.000 10 3 no 0.035 0 0
1 102 PRO QB 140 no 100.0 100.0 1.191 1.192 0.000 4 1 no 0.038 0 0
1 102 PRO QG 120 no 100.0 99.9 0.579 0.580 0.001 6 2 no 0.086 0 0
1 103 GLU QB 76 no 100.0 99.3 0.202 0.203 0.001 11 3 no 0.098 0 0
1 103 GLU QG 41 no 100.0 99.4 0.632 0.636 0.004 16 2 no 0.107 0 0
1 104 GLN QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 GLN QE 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 104 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 106 HIS QB 119 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 107 HIS QB 75 no 100.0 99.1 0.356 0.359 0.003 11 2 no 0.078 0 0
1 108 GLU QB 97 no 90.0 99.8 0.568 0.569 0.001 8 1 no 0.069 0 0
1 109 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.039 0 0
1 110 SER QB 123 no 100.0 0.0 0.000 0.765 0.765 6 4 no 0.000 0 0
1 111 GLN QB 52 no 95.0 100.0 0.057 0.057 0.000 15 5 no 0.023 0 0
1 111 GLN QE 48 no 100.0 99.9 0.245 0.246 0.000 16 5 no 0.037 0 0
1 111 GLN QG 34 no 100.0 99.9 1.652 1.654 0.001 17 4 no 0.082 0 0
1 112 PHE QB 18 no 100.0 100.0 0.544 0.544 0.000 20 3 no 0.020 0 0
1 112 PHE QD 40 no 95.0 95.0 38.327 40.331 2.004 16 2 yes 2.920 9 9
1 112 PHE QE 47 no 95.0 95.1 54.425 57.209 2.784 16 4 yes 3.104 12 15
1 113 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 ARG QG 99 no 100.0 78.6 4.263 5.424 1.161 8 2 no 0.114 0 0
1 114 LYS QB 49 no 100.0 99.9 1.424 1.426 0.002 16 6 no 0.112 0 0
1 114 LYS QD 62 no 100.0 100.0 0.128 0.128 0.000 13 3 no 0.014 0 0
1 114 LYS QE 5 no 100.0 97.8 0.813 0.831 0.018 27 11 no 0.163 0 0
1 114 LYS QG 20 no 100.0 100.0 0.288 0.288 0.000 20 6 no 0.021 0 0
1 116 ARG QB 44 no 95.0 65.5 3.579 5.465 1.886 16 3 no 0.034 0 0
1 117 GLY QA 51 no 100.0 99.7 0.832 0.834 0.002 16 9 no 0.174 0 0
1 118 ARG QB 61 no 25.0 6.2 0.024 0.387 0.363 13 3 no 0.065 0 0
1 119 TRP QB 39 no 100.0 99.8 0.099 0.099 0.000 17 8 no 0.058 0 0
1 120 TYR QB 58 no 100.0 100.0 1.843 1.843 0.000 14 4 no 0.047 0 0
1 120 TYR QD 15 no 60.0 33.4 12.926 38.744 25.818 21 4 yes 3.630 101 119
1 120 TYR QE 43 no 60.0 32.1 11.710 36.424 24.714 16 3 yes 3.432 101 105
1 121 PHE QB 83 no 100.0 76.9 1.279 1.663 0.384 10 3 no 0.100 0 0
1 121 PHE QD 113 no 95.0 95.1 11.149 11.729 0.579 6 0 yes 2.312 3 4
1 121 PHE QE 65 no 95.0 93.9 34.772 37.046 2.274 13 6 yes 3.251 7 7
1 122 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 123 GLU QB 70 no 100.0 100.0 4.588 4.588 0.000 12 3 no 0.074 0 0
1 124 GLY QA 46 no 90.0 43.4 0.122 0.281 0.159 16 4 yes 1.620 1 2
1 125 GLU QB 92 no 100.0 99.9 0.463 0.463 0.000 9 1 no 0.069 0 0
1 125 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 127 VAL QG 30 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.102 0 0
1 128 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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