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 |
|
|
631330 |
6g03   |
34247 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6g03
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_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 20
_Stereo_assign_list.Total_e_low_states 0.963
_Stereo_assign_list.Total_e_high_states 859.833
_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 TYR QB 59 no 100.0 99.8 4.567 4.575 0.009 14 2 no 0.150 0 0
1 10 ILE QG 71 no 100.0 98.4 1.171 1.190 0.019 12 1 no 0.157 0 0
1 11 ASP QB 32 no 100.0 98.9 3.772 3.814 0.042 20 2 no 0.188 0 0
1 12 GLU QB 74 no 100.0 99.9 2.225 2.226 0.001 12 3 no 0.042 0 0
1 12 GLU QG 62 no 100.0 98.8 0.678 0.687 0.008 14 3 no 0.080 0 0
1 15 PHE QB 45 no 100.0 99.6 1.632 1.638 0.006 17 5 no 0.108 0 0
1 16 VAL QG 2 no 100.0 99.9 53.286 53.340 0.054 54 15 no 0.168 0 0
1 17 GLN QB 31 no 100.0 99.7 2.575 2.583 0.008 21 8 no 0.091 0 0
1 17 GLN QE 58 no 100.0 99.8 3.030 3.036 0.006 15 11 no 0.073 0 0
1 17 GLN QG 35 no 100.0 99.3 2.593 2.611 0.018 19 6 no 0.122 0 0
1 19 GLU QB 54 no 100.0 99.6 2.616 2.626 0.010 15 1 no 0.117 0 0
1 20 GLN QE 82 no 100.0 96.4 0.563 0.584 0.021 11 3 no 0.175 0 0
1 21 GLY QA 102 no 100.0 99.5 0.773 0.778 0.004 8 3 no 0.106 0 0
1 22 LYS QD 67 no 100.0 100.0 4.034 4.036 0.002 13 1 no 0.097 0 0
1 24 ASN QB 100 no 100.0 100.0 0.136 0.136 0.000 8 2 no 0.000 0 0
1 24 ASN QD 70 no 100.0 99.7 3.895 3.906 0.011 13 4 no 0.139 0 0
1 25 LEU QD 5 no 100.0 100.0 29.095 29.108 0.012 48 8 no 0.084 0 0
1 26 MET QB 99 no 100.0 99.9 6.850 6.857 0.007 8 2 no 0.125 0 0
1 26 MET QG 50 no 100.0 99.2 1.103 1.111 0.008 16 5 no 0.135 0 0
1 31 LYS QB 91 no 100.0 99.2 1.407 1.418 0.011 9 0 no 0.219 0 0
1 33 GLN QE 72 no 100.0 98.1 1.583 1.614 0.031 12 2 no 0.280 0 0
1 35 ARG QB 68 no 100.0 100.0 2.885 2.885 0.000 13 3 no 0.023 0 0
1 38 LEU QD 6 no 100.0 100.0 32.474 32.489 0.015 39 9 no 0.118 0 0
1 40 VAL QG 8 no 100.0 100.0 21.836 21.844 0.009 36 5 no 0.087 0 0
1 42 MET QB 89 no 100.0 99.9 2.180 2.182 0.001 10 4 no 0.074 0 0
1 43 VAL QG 9 no 100.0 100.0 27.336 27.341 0.004 34 4 no 0.073 0 0
1 44 ILE QG 86 no 100.0 99.6 1.740 1.747 0.007 10 1 no 0.119 0 0
1 45 TYR QB 110 no 100.0 100.0 0.695 0.695 0.000 4 0 no 0.050 0 0
1 46 LYS QD 105 no 100.0 99.9 1.111 1.112 0.001 7 1 no 0.068 0 0
1 48 ASP QB 29 no 100.0 99.6 10.547 10.586 0.039 21 4 no 0.147 0 0
1 50 LEU QD 17 no 100.0 100.0 22.830 22.833 0.003 27 4 no 0.102 0 0
1 52 VAL QG 12 no 100.0 99.8 12.565 12.584 0.019 31 9 no 0.140 0 0
1 54 VAL QG 19 no 100.0 100.0 24.203 24.208 0.005 26 2 no 0.123 0 0
1 56 ASN QB 73 no 100.0 100.0 0.960 0.960 0.000 12 3 no 0.033 0 0
1 56 ASN QD 26 no 100.0 99.1 0.794 0.801 0.007 22 6 no 0.090 0 0
1 61 PRO QB 112 no 100.0 99.2 0.392 0.395 0.003 3 0 no 0.126 0 0
1 61 PRO QD 96 no 100.0 99.5 0.396 0.398 0.002 8 0 no 0.086 0 0
1 65 GLU QB 41 no 100.0 99.9 4.391 4.395 0.003 17 0 no 0.109 0 0
1 66 LYS QB 108 no 100.0 99.9 2.506 2.510 0.003 5 0 no 0.192 0 0
1 70 ILE QG 48 no 100.0 99.8 1.817 1.821 0.003 16 1 no 0.079 0 0
1 72 GLY QA 61 no 100.0 99.9 2.652 2.655 0.003 14 3 no 0.074 0 0
1 73 ILE QG 55 no 100.0 100.0 1.583 1.583 0.000 15 2 no 0.000 0 0
1 74 VAL QG 25 no 100.0 99.9 17.791 17.801 0.010 22 6 no 0.119 0 0
1 75 VAL QG 7 no 100.0 100.0 37.872 37.878 0.006 38 11 no 0.072 0 0
1 76 ASP QB 51 no 100.0 99.9 5.041 5.046 0.004 16 6 no 0.075 0 0
1 77 LEU QD 22 no 100.0 99.7 3.877 3.888 0.011 23 5 no 0.091 0 0
1 79 LYS QG 37 no 100.0 99.7 3.950 3.962 0.012 19 8 no 0.135 0 0
1 80 ASN QB 75 no 100.0 99.9 1.579 1.581 0.001 12 4 no 0.048 0 0
1 80 ASN QD 28 no 100.0 99.8 4.497 4.506 0.009 22 10 no 0.113 0 0
1 82 LYS QB 49 no 100.0 99.2 1.553 1.566 0.013 16 2 no 0.121 0 0
1 82 LYS QG 80 no 100.0 99.6 1.038 1.042 0.004 11 2 no 0.091 0 0
1 83 VAL QG 3 no 100.0 100.0 77.021 77.046 0.025 51 23 no 0.151 0 0
1 84 VAL QG 1 no 100.0 100.0 70.633 70.639 0.006 68 17 no 0.086 0 0
1 85 ASP QB 44 no 100.0 99.8 0.885 0.887 0.002 17 4 no 0.151 0 0
1 88 LEU QB 88 no 100.0 99.7 1.424 1.429 0.004 10 4 no 0.097 0 0
1 88 LEU QD 13 no 100.0 99.9 11.161 11.170 0.009 31 10 no 0.085 0 0
1 93 LEU QB 60 no 100.0 100.0 0.992 0.992 0.000 14 3 no 0.000 0 0
1 93 LEU QD 4 no 100.0 100.0 38.045 38.058 0.014 49 6 no 0.091 0 0
1 94 LEU QD 16 no 100.0 99.9 11.461 11.477 0.016 27 3 no 0.135 0 0
1 95 TYR QB 42 no 100.0 99.9 8.436 8.444 0.009 17 1 no 0.107 0 0
1 97 MET QB 47 no 100.0 99.8 1.714 1.717 0.003 16 1 no 0.083 0 0
1 97 MET QG 34 no 100.0 99.8 1.791 1.796 0.004 19 2 no 0.094 0 0
1 98 ILE QG 40 no 100.0 99.8 2.655 2.661 0.006 18 4 no 0.116 0 0
1 102 GLU QB 104 no 100.0 100.0 0.498 0.498 0.000 7 0 no 0.031 0 0
1 104 ASN QB 36 no 100.0 99.4 3.595 3.616 0.022 19 8 no 0.141 0 0
1 104 ASN QD 65 no 100.0 99.8 8.007 8.024 0.017 14 7 no 0.227 0 0
1 105 VAL QG 14 no 100.0 99.9 20.147 20.159 0.012 30 4 no 0.141 0 0
1 106 GLU QG 87 no 100.0 97.4 1.122 1.152 0.030 10 3 no 0.352 0 0
1 111 LEU QB 90 no 100.0 99.8 2.406 2.412 0.006 10 5 no 0.081 0 0
1 111 LEU QD 84 no 100.0 100.0 2.959 2.959 0.000 11 4 no 0.033 0 0
1 112 PRO QB 111 no 100.0 100.0 0.829 0.829 0.000 3 0 no 0.000 0 0
1 112 PRO QD 93 no 100.0 100.0 2.264 2.265 0.001 9 3 no 0.051 0 0
1 112 PRO QG 107 no 100.0 99.7 0.575 0.577 0.002 6 2 no 0.058 0 0
1 113 ILE QG 85 no 100.0 100.0 0.417 0.417 0.000 10 0 no 0.015 0 0
1 115 VAL QG 11 no 100.0 99.9 20.750 20.768 0.018 31 8 no 0.138 0 0
1 116 GLU QG 69 no 100.0 100.0 0.967 0.967 0.000 13 4 no 0.038 0 0
1 117 VAL QG 20 no 100.0 100.0 26.763 26.768 0.006 26 6 no 0.089 0 0
1 118 ILE QG 24 no 100.0 99.7 2.133 2.139 0.006 22 4 no 0.091 0 0
1 119 ASN QB 76 no 100.0 100.0 0.905 0.905 0.000 12 5 no 0.018 0 0
1 119 ASN QD 21 no 100.0 98.7 1.945 1.971 0.026 24 11 no 0.177 0 0
1 120 ILE QG 39 no 100.0 99.9 2.062 2.063 0.001 18 4 no 0.064 0 0
1 121 TYR QD 109 no 100.0 100.0 0.021 0.021 0.000 5 2 no 0.166 0 0
1 122 ASN QB 78 no 100.0 99.1 2.798 2.822 0.024 12 6 no 0.168 0 0
1 122 ASN QD 57 no 100.0 100.0 1.826 1.827 0.001 15 8 no 0.034 0 0
1 127 LEU QD 18 no 100.0 100.0 21.296 21.303 0.007 26 0 no 0.151 0 0
1 128 ASN QB 92 no 100.0 98.8 2.218 2.244 0.026 9 3 no 0.181 0 0
1 128 ASN QD 66 no 100.0 99.5 3.257 3.274 0.017 14 9 no 0.130 0 0
1 129 TYR QB 98 no 100.0 100.0 0.665 0.665 0.000 8 2 no 0.000 0 0
1 130 ASN QB 83 no 100.0 99.8 3.934 3.943 0.009 11 4 no 0.153 0 0
1 130 ASN QD 77 no 100.0 99.8 1.790 1.794 0.003 12 6 no 0.094 0 0
1 132 VAL QG 10 no 100.0 100.0 23.358 23.362 0.004 34 8 no 0.118 0 0
1 134 LYS QB 101 no 100.0 99.8 5.066 5.078 0.013 8 3 no 0.158 0 0
1 134 LYS QD 64 no 100.0 99.8 0.747 0.748 0.001 14 6 no 0.095 0 0
1 134 LYS QG 56 no 100.0 99.8 2.100 2.105 0.005 15 4 no 0.113 0 0
1 135 LEU QD 15 no 100.0 99.9 20.603 20.613 0.011 29 6 no 0.208 0 0
1 136 TYR QB 46 no 100.0 99.9 1.822 1.824 0.002 17 6 no 0.069 0 0
1 137 LEU QB 63 no 100.0 99.9 2.070 2.072 0.002 14 4 no 0.050 0 0
1 137 LEU QD 27 no 100.0 99.9 22.846 22.875 0.028 22 9 no 0.139 0 0
1 139 TRP QB 43 no 100.0 99.9 3.807 3.809 0.002 17 3 no 0.090 0 0
1 140 GLN QB 81 no 100.0 99.7 1.059 1.063 0.004 11 3 no 0.098 0 0
1 140 GLN QE 33 no 100.0 99.9 2.841 2.844 0.003 20 11 no 0.055 0 0
1 140 GLN QG 30 no 100.0 99.7 0.769 0.771 0.002 21 7 no 0.084 0 0
1 141 GLU QB 106 no 100.0 99.5 0.383 0.384 0.002 6 0 no 0.082 0 0
1 142 LYS QG 38 no 100.0 99.8 2.663 2.669 0.006 18 2 no 0.128 0 0
1 143 GLN QB 95 no 100.0 100.0 1.783 1.784 0.000 8 0 no 0.053 0 0
1 143 GLN QG 23 no 100.0 99.7 4.669 4.684 0.015 22 0 no 0.171 0 0
1 144 ARG QG 52 no 100.0 99.5 0.793 0.796 0.004 15 0 no 0.075 0 0
1 146 LYS QG 103 no 100.0 99.9 1.417 1.418 0.002 7 0 no 0.106 0 0
1 151 VAL QG 53 no 100.0 98.4 1.158 1.177 0.019 15 1 no 0.572 0 1
1 152 VAL QG 79 no 100.0 100.0 11.387 11.392 0.004 11 0 no 0.096 0 0
1 153 HIS QB 97 no 100.0 99.6 3.074 3.087 0.013 8 1 no 0.378 0 0
1 155 GLU QB 94 no 100.0 99.8 1.411 1.414 0.003 8 0 no 0.098 0 0
stop_
save_
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