NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649855 |
6kg8   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kg8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 153
_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 0.142
_Stereo_assign_list.Total_e_high_states 244.980
_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 5 VAL QG 151 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 6 LYS QB 142 no 95.0 99.0 0.353 0.356 0.004 9 2 no 0.147 0 0
1 6 LYS QG 150 no 30.0 87.4 0.024 0.028 0.004 5 1 no 0.179 0 0
1 7 ASN QB 89 no 95.0 98.8 0.227 0.230 0.003 19 10 no 0.096 0 0
1 7 ASN QD 125 no 100.0 100.0 0.652 0.652 0.000 14 13 no 0.017 0 0
1 8 GLU QB 71 no 100.0 98.3 0.107 0.109 0.002 21 8 no 0.084 0 0
1 8 GLU QG 99 no 100.0 99.7 0.501 0.503 0.001 17 8 no 0.093 0 0
1 10 VAL QG 9 no 100.0 99.9 1.023 1.023 0.001 39 20 no 0.060 0 0
1 11 LYS QG 84 no 25.0 95.4 0.040 0.042 0.002 19 4 no 0.159 0 0
1 12 LEU QB 72 no 45.0 97.5 0.004 0.004 0.000 21 9 no 0.039 0 0
1 12 LEU QD 65 no 95.0 99.9 1.786 1.788 0.002 22 13 no 0.136 0 0
1 13 SER QB 55 no 80.0 98.4 0.477 0.485 0.008 23 9 no 0.140 0 0
1 14 VAL QG 1 no 100.0 99.8 1.917 1.920 0.003 63 36 no 0.072 0 0
1 15 GLY QA 110 no 100.0 100.0 0.834 0.834 0.000 16 9 no 0.025 0 0
1 17 VAL QG 29 no 100.0 100.0 7.758 7.758 0.000 28 16 no 0.046 0 0
1 19 GLY QA 66 no 80.0 100.0 0.190 0.190 0.000 22 14 no 0.025 0 0
1 20 ASN QB 17 no 100.0 98.9 0.070 0.071 0.001 31 23 no 0.069 0 0
1 20 ASN QD 96 no 100.0 100.0 1.158 1.158 0.000 18 11 no 0.063 0 0
1 21 PRO QB 31 no 50.0 100.0 0.042 0.042 0.000 28 20 no 0.000 0 0
1 21 PRO QD 32 no 100.0 99.6 0.221 0.222 0.001 28 21 no 0.069 0 0
1 21 PRO QG 73 no 70.0 100.0 0.514 0.514 0.000 21 17 no 0.014 0 0
1 22 GLY QA 147 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.002 0 0
1 23 ASP QB 56 no 100.0 100.0 3.495 3.495 0.000 23 10 no 0.018 0 0
1 25 VAL QG 7 no 100.0 100.0 18.635 18.635 0.000 43 19 no 0.007 0 0
1 26 LYS QD 83 no 60.0 99.0 0.059 0.060 0.001 20 17 no 0.068 0 0
1 26 LYS QE 101 no 100.0 99.9 0.888 0.889 0.001 17 9 no 0.087 0 0
1 26 LYS QG 67 no 70.0 99.2 0.099 0.100 0.001 22 16 no 0.054 0 0
1 27 VAL QG 140 no 100.0 100.0 0.349 0.349 0.000 10 8 no 0.000 0 0
1 28 PRO QB 19 no 95.0 99.7 0.251 0.252 0.001 30 16 no 0.049 0 0
1 28 PRO QD 41 no 100.0 99.9 0.271 0.272 0.000 26 17 no 0.032 0 0
1 28 PRO QG 81 no 100.0 100.0 0.027 0.027 0.000 20 13 no 0.004 0 0
1 29 VAL QG 64 no 100.0 100.0 4.842 4.842 0.000 22 10 no 0.035 0 0
1 31 ILE QG 129 no 100.0 100.0 0.052 0.052 0.000 13 4 no 0.008 0 0
1 32 SER QB 120 no 100.0 100.0 0.936 0.936 0.000 14 5 no 0.027 0 0
1 33 GLN QB 43 no 60.0 99.8 0.163 0.164 0.000 25 12 no 0.071 0 0
1 33 GLN QE 128 no 100.0 99.7 0.547 0.549 0.002 13 4 no 0.158 0 0
1 34 VAL QG 11 no 100.0 100.0 17.655 17.657 0.002 36 5 no 0.113 0 0
1 35 SER QB 149 no 55.0 62.0 0.023 0.037 0.014 6 0 no 0.172 0 0
1 37 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 14 11 no 0.000 0 0
1 37 PRO QD 92 no 15.0 90.6 0.001 0.002 0.000 19 12 no 0.046 0 0
1 37 PRO QG 74 no 20.0 100.0 0.033 0.033 0.000 21 18 no 0.000 0 0
1 38 VAL QG 21 no 100.0 100.0 7.830 7.830 0.000 29 13 no 0.043 0 0
1 39 GLY QA 137 no 45.0 100.0 0.200 0.200 0.000 10 4 no 0.000 0 0
1 40 LEU QB 148 no 50.0 99.9 0.593 0.593 0.001 7 2 no 0.052 0 0
1 40 LEU QD 22 no 100.0 99.9 8.502 8.513 0.011 29 14 no 0.153 0 0
1 41 ILE QG 143 no 100.0 100.0 0.000 0.000 0.000 9 5 no 0.041 0 0
1 42 CYS QB 18 no 95.0 99.6 0.268 0.269 0.001 30 8 no 0.108 0 0
1 44 ASP QB 112 no 70.0 100.0 0.302 0.302 0.000 15 3 no 0.013 0 0
1 45 ILE QG 37 no 70.0 98.4 0.182 0.185 0.003 26 10 no 0.125 0 0
1 48 ASP QB 114 no 55.0 99.4 0.095 0.095 0.001 15 4 no 0.060 0 0
1 50 SER QB 152 no 50.0 99.6 0.007 0.007 0.000 4 0 no 0.023 0 0
1 51 LYS QD 88 no 35.0 99.9 0.104 0.104 0.000 19 10 no 0.033 0 0
1 51 LYS QG 12 no 80.0 99.8 0.850 0.851 0.002 36 13 no 0.074 0 0
1 52 PHE QB 75 no 100.0 100.0 0.084 0.084 0.000 20 3 no 0.000 0 0
1 54 VAL QG 5 no 100.0 100.0 18.841 18.842 0.000 51 5 no 0.041 0 0
1 55 LYS QD 61 no 45.0 97.7 0.036 0.037 0.001 22 7 no 0.082 0 0
1 56 ASP QB 78 no 95.0 99.8 0.669 0.671 0.001 20 9 no 0.164 0 0
1 57 VAL QG 109 no 100.0 100.0 10.926 10.926 0.000 16 9 no 0.047 0 0
1 58 LEU QB 85 no 100.0 100.0 0.280 0.280 0.000 19 6 no 0.007 0 0
1 58 LEU QD 59 no 100.0 100.0 13.903 13.903 0.000 23 18 no 0.024 0 0
1 59 PRO QB 87 no 100.0 100.0 1.040 1.040 0.000 19 8 no 0.000 0 0
1 59 PRO QD 30 no 100.0 99.8 0.216 0.216 0.000 28 20 no 0.058 0 0
1 59 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 18 13 no 0.000 0 0
1 60 ASN QB 24 no 100.0 100.0 0.601 0.601 0.000 29 16 no 0.033 0 0
1 60 ASN QD 6 no 95.0 99.5 0.494 0.497 0.003 47 25 no 0.177 0 0
1 62 ASP QB 145 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.062 0 0
1 63 LEU QB 16 no 100.0 100.0 0.529 0.529 0.000 31 18 no 0.028 0 0
1 63 LEU QD 4 no 100.0 100.0 12.804 12.806 0.002 55 34 no 0.177 0 0
1 64 VAL QG 77 no 100.0 100.0 20.677 20.679 0.002 20 9 no 0.177 0 0
1 65 LYS QB 134 no 95.0 99.3 0.456 0.459 0.003 12 6 no 0.115 0 0
1 65 LYS QD 122 no 55.0 91.2 0.039 0.042 0.004 14 8 no 0.146 0 0
1 65 LYS QE 146 no 50.0 93.5 0.028 0.030 0.002 8 7 no 0.130 0 0
1 65 LYS QG 108 no 45.0 97.7 0.029 0.030 0.001 16 8 no 0.047 0 0
1 66 ASP QB 104 no 25.0 99.5 0.081 0.081 0.000 16 3 no 0.060 0 0
1 68 ASP QB 113 no 100.0 99.9 1.519 1.520 0.001 15 4 no 0.080 0 0
1 69 ASN QB 117 no 75.0 99.9 0.108 0.108 0.000 15 9 no 0.038 0 0
1 69 ASN QD 111 no 100.0 99.8 0.302 0.303 0.001 16 12 no 0.080 0 0
1 72 PHE QB 33 no 100.0 100.0 1.328 1.328 0.000 27 8 no 0.044 0 0
1 73 ILE QG 36 no 100.0 99.9 0.223 0.223 0.000 26 4 no 0.037 0 0
1 74 VAL QG 13 no 100.0 100.0 8.963 8.964 0.000 34 15 no 0.036 0 0
1 75 ASN QB 20 no 100.0 100.0 0.431 0.431 0.000 30 19 no 0.012 0 0
1 75 ASN QD 139 no 55.0 99.9 0.073 0.073 0.000 10 8 no 0.044 0 0
1 79 PRO QB 80 no 100.0 100.0 0.338 0.338 0.000 20 12 no 0.008 0 0
1 79 PRO QD 82 no 100.0 100.0 0.545 0.545 0.000 20 16 no 0.030 0 0
1 79 PRO QG 141 no 100.0 0.0 0.000 0.000 0.000 10 9 no 0.000 0 0
1 80 GLY QA 95 no 10.0 100.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 81 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 81 LYS QG 69 no 100.0 100.0 1.542 1.543 0.001 21 3 no 0.105 0 0
1 83 SER QB 26 no 100.0 100.0 0.362 0.362 0.000 28 13 no 0.000 0 0
1 86 PHE QB 68 no 100.0 100.0 0.070 0.070 0.000 21 3 no 0.000 0 0
1 88 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 89 PRO QB 106 no 85.0 100.0 0.944 0.944 0.000 16 5 no 0.000 0 0
1 89 PRO QG 90 no 95.0 99.0 0.134 0.136 0.001 19 11 no 0.083 0 0
1 91 LEU QB 28 no 100.0 99.8 0.147 0.147 0.000 28 15 no 0.035 0 0
1 91 LEU QD 94 no 100.0 100.0 1.426 1.426 0.000 19 14 no 0.030 0 0
1 93 ASN QB 54 no 100.0 100.0 0.156 0.156 0.000 23 7 no 0.017 0 0
1 93 ASN QD 131 no 100.0 99.9 0.680 0.681 0.001 13 7 no 0.110 0 0
1 94 TYR QB 76 no 45.0 99.9 0.122 0.122 0.000 20 4 no 0.026 0 0
1 95 PRO QB 115 no 25.0 87.4 0.000 0.000 0.000 15 5 no 0.026 0 0
1 95 PRO QG 118 no 95.0 99.9 0.331 0.332 0.000 15 10 no 0.064 0 0
1 96 ILE QG 48 no 70.0 99.6 0.068 0.068 0.000 24 10 no 0.063 0 0
1 97 SER QB 86 no 100.0 99.8 0.367 0.368 0.001 19 8 no 0.064 0 0
1 98 VAL QG 34 no 100.0 100.0 0.458 0.458 0.000 27 12 no 0.023 0 0
1 99 ASP QB 46 no 100.0 99.4 0.074 0.074 0.000 24 7 no 0.047 0 0
1 100 GLY QA 119 no 100.0 99.9 0.266 0.266 0.000 14 4 no 0.045 0 0
1 101 ILE QG 42 no 95.0 99.5 0.146 0.147 0.001 25 12 no 0.049 0 0
1 102 LEU QB 40 no 100.0 100.0 0.066 0.066 0.000 26 14 no 0.017 0 0
1 102 LEU QD 47 no 100.0 100.0 2.736 2.736 0.000 24 8 no 0.024 0 0
1 105 LEU QD 14 no 100.0 100.0 5.384 5.384 0.001 32 14 no 0.063 0 0
1 106 ASP QB 53 no 95.0 99.9 1.314 1.315 0.001 23 2 no 0.069 0 0
1 107 PHE QB 25 no 100.0 99.9 0.422 0.422 0.000 28 9 no 0.087 0 0
1 108 ILE QG 105 no 100.0 99.9 0.444 0.444 0.000 16 4 no 0.070 0 0
1 110 ASN QB 10 no 5.0 93.6 0.012 0.013 0.001 37 17 no 0.069 0 0
1 110 ASN QD 49 no 100.0 99.9 1.048 1.049 0.001 24 12 no 0.137 0 0
1 112 ASN QB 132 no 100.0 99.8 0.056 0.056 0.000 13 8 no 0.031 0 0
1 112 ASN QD 136 no 100.0 100.0 0.339 0.339 0.000 11 8 no 0.031 0 0
1 116 GLY QA 135 no 100.0 100.0 0.000 0.000 0.000 11 6 no 0.031 0 0
1 117 ASP QB 63 no 10.0 54.4 0.005 0.009 0.004 22 8 no 0.079 0 0
1 118 SER QB 100 no 100.0 100.0 2.054 2.055 0.001 17 9 no 0.060 0 0
1 120 LEU QB 50 no 100.0 100.0 0.657 0.657 0.000 24 14 no 0.002 0 0
1 120 LEU QD 2 no 100.0 100.0 10.106 10.107 0.001 60 22 no 0.057 0 0
1 122 VAL QG 93 no 100.0 100.0 3.289 3.290 0.001 19 13 no 0.083 0 0
1 123 ASP QB 123 no 65.0 99.9 0.024 0.024 0.000 14 9 no 0.013 0 0
1 124 PRO QB 107 no 100.0 99.9 0.169 0.170 0.000 16 6 no 0.033 0 0
1 124 PRO QD 121 no 100.0 100.0 0.745 0.745 0.000 14 8 no 0.019 0 0
1 127 LEU QB 57 no 100.0 99.4 0.135 0.135 0.001 23 11 no 0.072 0 0
1 127 LEU QD 39 no 95.0 100.0 2.187 2.187 0.000 26 13 no 0.050 0 0
1 128 ILE QG 98 no 100.0 100.0 0.297 0.297 0.000 17 6 no 0.013 0 0
1 129 VAL QG 153 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 131 ASP QB 60 no 90.0 92.8 0.038 0.041 0.003 22 7 no 0.158 0 0
1 132 GLU QB 91 no 100.0 99.6 0.070 0.070 0.000 19 12 no 0.058 0 0
1 132 GLU QG 133 no 30.0 100.0 0.018 0.018 0.000 13 9 no 0.000 0 0
1 133 ASN QB 51 no 100.0 100.0 0.918 0.919 0.000 24 15 no 0.030 0 0
1 133 ASN QD 102 no 100.0 100.0 1.784 1.784 0.000 17 13 no 0.049 0 0
1 134 ASP QB 70 no 100.0 98.6 0.156 0.158 0.002 21 8 no 0.086 0 0
1 135 LYS QB 35 no 100.0 100.0 1.610 1.610 0.000 27 14 no 0.071 0 0
1 135 LYS QG 58 no 100.0 99.8 0.244 0.244 0.001 23 15 no 0.071 0 0
1 136 ASP QB 116 no 45.0 98.2 0.002 0.002 0.000 15 9 no 0.028 0 0
1 137 ILE QG 62 no 20.0 98.5 0.035 0.035 0.001 22 8 no 0.068 0 0
1 138 LYS QB 23 no 95.0 98.7 0.383 0.388 0.005 29 15 no 0.186 0 0
1 138 LYS QE 103 no 5.0 89.9 0.007 0.008 0.001 17 14 no 0.105 0 0
1 142 SER QB 45 no 100.0 99.9 0.409 0.410 0.000 25 19 no 0.053 0 0
1 143 ASN QB 27 no 70.0 76.2 0.014 0.019 0.004 28 14 no 0.154 0 0
1 143 ASN QD 38 no 100.0 100.0 0.778 0.778 0.000 26 12 no 0.035 0 0
1 144 GLY QA 44 no 10.0 87.9 0.001 0.001 0.000 25 14 no 0.049 0 0
1 145 LYS QB 8 no 100.0 99.2 0.323 0.325 0.003 41 20 no 0.121 0 0
1 145 LYS QD 52 no 80.0 98.7 0.085 0.086 0.001 24 21 no 0.071 0 0
1 145 LYS QG 15 no 100.0 100.0 2.300 2.301 0.000 32 19 no 0.057 0 0
1 146 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.000 0 0
1 148 VAL QG 3 no 100.0 100.0 15.855 15.858 0.003 56 29 no 0.124 0 0
1 150 GLY QA 127 no 55.0 96.3 0.090 0.093 0.003 13 3 no 0.179 0 0
1 153 PRO QB 144 no 100.0 99.9 0.120 0.121 0.000 9 6 no 0.053 0 0
1 153 PRO QD 130 no 100.0 99.8 0.095 0.095 0.000 13 5 no 0.053 0 0
stop_
save_
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