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 |
|
|
517076 |
2hst   |
6763 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hst
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_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 25
_Stereo_assign_list.Total_e_low_states 0.221
_Stereo_assign_list.Total_e_high_states 286.456
_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 4 ASP QB 85 no 100.0 99.9 0.957 0.958 0.001 6 0 no 0.066 0 0
1 5 SER QB 84 no 100.0 100.0 0.114 0.114 0.000 6 0 no 0.014 0 0
1 6 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PHE QB 31 no 48.0 96.4 0.004 0.004 0.000 11 1 no 0.044 0 0
1 8 GLY QA 29 no 100.0 99.1 0.478 0.482 0.005 11 0 no 0.141 0 0
1 9 PHE QB 58 no 100.0 100.0 2.569 2.570 0.001 8 2 no 0.049 0 0
1 11 VAL QG 3 no 100.0 100.0 46.594 46.608 0.014 26 9 no 0.156 0 0
1 12 ILE QG 121 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.028 0 0
1 13 ASP QB 67 no 100.0 99.8 1.009 1.011 0.002 7 0 no 0.075 0 0
1 16 GLY QA 16 no 100.0 99.8 0.523 0.524 0.001 15 0 no 0.073 0 0
1 18 LEU QB 9 no 36.0 100.0 0.017 0.017 0.000 20 10 no 0.006 0 0
1 18 LEU QD 1 no 100.0 100.0 19.537 19.540 0.003 38 16 no 0.128 0 0
1 19 PHE QB 38 no 84.0 98.7 0.007 0.007 0.000 10 2 no 0.038 0 0
1 20 GLY QA 12 no 100.0 99.1 0.643 0.648 0.006 19 3 no 0.139 0 0
1 22 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QD 45 no 100.0 100.0 12.289 12.291 0.002 9 0 no 0.091 0 0
1 23 GLN QB 70 no 100.0 99.8 0.475 0.476 0.001 7 1 no 0.050 0 0
1 23 GLN QE 100 no 100.0 99.9 0.209 0.210 0.000 5 5 no 0.053 0 0
1 23 GLN QG 99 no 100.0 99.1 0.075 0.075 0.001 5 4 no 0.101 0 0
1 24 GLY QA 83 no 100.0 100.0 0.677 0.677 0.000 6 0 no 0.000 0 0
1 25 ASN QB 42 no 60.0 92.1 0.010 0.011 0.001 10 4 no 0.063 0 0
1 25 ASN QD 92 no 100.0 99.9 0.528 0.529 0.001 6 4 no 0.063 0 0
1 27 ARG QB 117 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.090 0 0
1 27 ARG QD 22 no 100.0 98.1 1.056 1.076 0.020 13 2 no 0.245 0 0
1 28 GLU QB 82 no 96.0 99.5 0.071 0.071 0.000 6 0 no 0.050 0 0
1 29 VAL QG 50 no 100.0 100.0 2.611 2.611 0.000 9 2 no 0.012 0 0
1 30 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 HIS QB 46 no 100.0 99.7 0.513 0.514 0.001 9 1 no 0.066 0 0
1 33 PHE QB 56 no 100.0 9.6 0.000 0.000 0.000 8 0 no 0.073 0 0
1 35 VAL QG 10 no 100.0 99.9 7.605 7.612 0.007 19 0 no 0.109 0 0
1 36 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 37 LEU QB 62 no 100.0 100.0 0.001 0.001 0.000 8 4 no 0.057 0 0
1 37 LEU QD 8 no 100.0 99.8 2.806 2.813 0.007 20 8 no 0.108 0 0
1 38 PRO QB 20 no 100.0 90.2 0.120 0.133 0.013 14 10 no 0.200 0 0
1 38 PRO QD 2 no 100.0 100.0 1.069 1.069 0.000 30 22 no 0.027 0 0
1 38 PRO QG 5 no 100.0 99.8 0.388 0.389 0.001 22 16 no 0.057 0 0
1 39 LYS QB 80 no 52.0 71.9 0.002 0.002 0.001 6 0 no 0.060 0 0
1 40 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 HIS QB 123 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 45 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLN QB 37 no 76.0 100.0 0.257 0.257 0.000 10 2 no 0.025 0 0
1 46 GLN QE 49 no 100.0 99.8 1.362 1.364 0.002 9 2 no 0.119 0 0
1 47 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LEU QB 131 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.039 0 0
1 50 ARG QD 122 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 50 ARG QG 97 no 60.0 99.7 0.007 0.007 0.000 5 0 no 0.017 0 0
1 54 LEU QD 91 no 100.0 100.0 14.458 14.458 0.000 6 4 no 0.026 0 0
1 56 MET QB 79 no 72.0 100.0 0.001 0.001 0.000 6 0 no 0.003 0 0
1 57 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 LYS QB 41 no 100.0 99.5 0.728 0.732 0.004 10 4 no 0.091 0 0
1 59 ARG QB 96 no 96.0 99.1 0.056 0.057 0.001 5 0 no 0.090 0 0
1 59 ARG QD 113 no 48.0 97.4 0.005 0.005 0.000 4 0 no 0.031 0 0
1 59 ARG QG 120 no 96.0 98.7 0.021 0.021 0.000 3 0 no 0.065 0 0
1 61 ASN QB 48 no 100.0 100.0 0.850 0.851 0.000 9 2 no 0.049 0 0
1 61 ASN QD 88 no 100.0 100.0 1.338 1.338 0.000 6 2 no 0.021 0 0
1 62 TYR QB 36 no 100.0 100.0 0.454 0.454 0.000 10 0 no 0.045 0 0
1 62 TYR QD 129 no 100.0 100.0 14.612 14.612 0.001 1 0 no 0.051 0 0
1 63 VAL QG 28 no 100.0 100.0 5.553 5.554 0.000 11 0 no 0.029 0 0
1 64 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 64 ARG QG 112 no 32.0 96.9 0.001 0.001 0.000 4 0 no 0.023 0 0
1 65 LYS QB 55 no 100.0 100.0 0.339 0.339 0.000 8 0 no 0.015 0 0
1 66 VAL QG 24 no 100.0 99.6 0.353 0.354 0.001 12 0 no 0.069 0 0
1 68 GLU QB 111 no 100.0 100.0 0.702 0.702 0.000 4 0 no 0.020 0 0
1 71 VAL QG 44 no 100.0 100.0 2.069 2.069 0.000 9 0 no 0.062 0 0
1 72 GLN QB 32 no 100.0 100.0 2.342 2.342 0.000 11 2 no 0.025 0 0
1 72 GLN QE 63 no 100.0 100.0 2.306 2.306 0.000 8 6 no 0.031 0 0
1 72 GLN QG 40 no 100.0 100.0 2.066 2.066 0.000 10 4 no 0.014 0 0
1 73 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LEU QD 15 no 100.0 100.0 14.286 14.287 0.001 16 3 no 0.056 0 0
1 74 PHE QB 14 no 100.0 98.7 1.608 1.628 0.020 17 5 no 0.184 0 0
1 74 PHE QE 128 no 16.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 ILE QG 119 no 100.0 99.2 0.745 0.751 0.006 3 0 no 0.133 0 0
1 76 SER QB 77 no 96.0 99.2 0.073 0.073 0.001 6 0 no 0.110 0 0
1 77 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LYS QB 95 no 100.0 100.0 1.778 1.778 0.000 5 0 no 0.074 0 0
1 80 VAL QG 21 no 100.0 99.9 10.565 10.574 0.009 13 1 no 0.108 0 0
1 81 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 81 ASN QD 47 no 100.0 99.4 0.282 0.284 0.002 9 2 no 0.128 0 0
1 82 VAL QG 11 no 100.0 100.0 11.992 11.997 0.004 19 3 no 0.093 0 0
1 84 GLY QA 34 no 100.0 99.8 0.859 0.861 0.002 10 0 no 0.075 0 0
1 85 LEU QB 23 no 100.0 100.0 2.539 2.540 0.001 13 4 no 0.069 0 0
1 85 LEU QD 7 no 100.0 100.0 10.578 10.579 0.001 20 8 no 0.104 0 0
1 86 VAL QG 17 no 100.0 99.7 2.404 2.410 0.006 14 1 no 0.113 0 0
1 87 LEU QB 25 no 100.0 99.6 1.676 1.682 0.006 12 2 no 0.145 0 0
1 87 LEU QD 86 no 100.0 100.0 0.151 0.151 0.000 6 2 no 0.000 0 0
1 89 GLY QA 66 no 100.0 99.5 0.039 0.039 0.000 7 0 no 0.044 0 0
1 90 SER QB 94 no 64.0 99.9 0.157 0.157 0.000 5 0 no 0.051 0 0
1 93 PHE QB 54 no 100.0 99.9 1.674 1.674 0.001 8 0 no 0.062 0 0
1 94 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QB 107 no 100.0 99.9 1.197 1.197 0.001 4 0 no 0.068 0 0
1 98 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 GLN QB 72 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.002 0 0
1 99 GLN QE 59 no 100.0 99.9 3.605 3.608 0.003 8 3 no 0.084 0 0
1 100 SER QB 57 no 100.0 99.9 1.565 1.566 0.001 8 1 no 0.058 0 0
1 101 ASP QB 106 no 100.0 100.0 0.254 0.254 0.000 4 0 no 0.024 0 0
1 103 PHE QB 30 no 100.0 100.0 1.378 1.378 0.000 11 1 no 0.049 0 0
1 104 ASP QB 43 no 100.0 99.9 0.257 0.257 0.000 9 0 no 0.049 0 0
1 105 GLN QE 105 no 100.0 100.0 0.725 0.725 0.000 4 0 no 0.025 0 0
1 106 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 ARG QD 69 no 80.0 98.5 0.243 0.247 0.004 7 1 no 0.133 0 0
1 106 ARG QG 127 no 24.0 71.2 0.006 0.009 0.003 2 1 no 0.123 0 0
1 107 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 107 LEU QD 4 no 100.0 99.9 28.734 28.749 0.015 22 5 no 0.155 0 0
1 108 GLN QE 61 no 100.0 99.9 1.348 1.349 0.002 8 4 no 0.092 0 0
1 108 GLN QG 90 no 100.0 99.7 0.859 0.861 0.002 6 4 no 0.148 0 0
1 110 LYS QB 68 no 100.0 100.0 2.725 2.725 0.000 7 1 no 0.042 0 0
1 111 VAL QG 53 no 100.0 100.0 0.686 0.686 0.000 8 0 no 0.009 0 0
1 112 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 112 LEU QD 6 no 100.0 99.9 4.100 4.104 0.004 21 5 no 0.297 0 0
1 116 ASP QB 75 no 100.0 100.0 0.340 0.340 0.000 6 0 no 0.040 0 0
1 118 SER QB 52 no 100.0 98.3 0.239 0.243 0.004 8 0 no 0.080 0 0
1 119 TYR QB 33 no 96.0 100.0 0.512 0.512 0.000 10 0 no 0.034 0 0
1 120 GLY QA 98 no 100.0 99.3 0.621 0.625 0.004 5 2 no 0.110 0 0
1 121 GLY QA 27 no 100.0 92.4 0.095 0.103 0.008 12 7 no 0.132 0 0
1 122 GLU QB 71 no 100.0 99.2 0.274 0.276 0.002 7 2 no 0.128 0 0
1 123 ASN QB 39 no 100.0 99.9 1.658 1.659 0.002 10 4 no 0.091 0 0
1 123 ASN QD 89 no 96.0 99.9 0.145 0.145 0.000 6 4 no 0.069 0 0
1 124 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 PHE QB 18 no 100.0 100.0 1.663 1.663 0.000 14 3 no 0.000 0 0
1 126 ASN QD 51 no 100.0 99.9 1.153 1.154 0.001 8 0 no 0.145 0 0
1 127 GLN QB 102 no 100.0 100.0 0.655 0.655 0.000 4 0 no 0.028 0 0
1 127 GLN QE 60 no 100.0 100.0 2.330 2.330 0.001 8 4 no 0.059 0 0
1 127 GLN QG 118 no 92.0 97.4 0.010 0.011 0.000 4 4 no 0.059 0 0
1 129 ILE QG 101 no 8.0 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
1 130 GLU QB 74 no 100.0 99.1 0.015 0.016 0.000 6 0 no 0.038 0 0
1 131 LEU QB 73 no 100.0 100.0 0.561 0.561 0.000 6 0 no 0.033 0 0
1 131 LEU QD 93 no 100.0 100.0 0.787 0.787 0.000 5 0 no 0.040 0 0
1 132 SER QB 65 no 88.0 100.0 1.402 1.403 0.000 7 0 no 0.083 0 0
1 135 VAL QG 64 no 100.0 100.0 0.145 0.145 0.000 7 0 no 0.027 0 0
1 136 LEU QB 19 no 100.0 100.0 3.940 3.941 0.001 14 6 no 0.097 0 0
1 136 LEU QD 13 no 100.0 100.0 7.752 7.753 0.001 19 7 no 0.072 0 0
stop_
save_
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