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 |
|
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440089 |
2k7n   |
15922 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k7n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 152
_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 0.665
_Stereo_assign_list.Total_e_high_states 188.167
_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 7 ASP QB 151 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.055 0 0
1 9 TRP QB 94 no 55.0 91.7 0.017 0.018 0.002 4 0 no 0.103 0 0
1 10 GLN QE 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0
1 12 PRO QB 93 no 90.0 100.0 0.074 0.074 0.000 4 0 no 0.020 0 0
1 12 PRO QG 150 no 100.0 100.0 0.746 0.746 0.000 1 0 no 0.034 0 0
1 13 ASN QB 73 no 100.0 100.0 1.386 1.386 0.000 5 1 no 0.000 0 0
1 13 ASN QD 62 no 90.0 99.4 0.050 0.050 0.000 6 0 no 0.036 0 0
1 14 VAL QG 10 no 100.0 99.9 1.828 1.829 0.001 15 0 no 0.068 0 0
1 15 TYR QB 111 no 90.0 97.0 0.019 0.020 0.001 3 0 no 0.052 0 0
1 16 LEU QD 133 no 10.0 66.5 0.005 0.008 0.003 2 0 no 0.142 0 0
1 20 MET QB 64 no 100.0 100.0 1.080 1.080 0.000 6 2 no 0.054 0 0
1 21 GLY QA 35 no 100.0 99.9 3.469 3.472 0.003 10 3 no 0.071 0 0
1 23 ILE QG 152 no 45.0 100.0 0.055 0.055 0.000 1 1 no 0.000 0 0
1 24 VAL QG 15 no 100.0 99.1 0.430 0.434 0.004 14 2 no 0.143 0 0
1 25 LEU QD 23 no 100.0 99.1 0.740 0.747 0.007 12 4 no 0.134 0 0
1 26 GLU QB 34 no 100.0 99.7 2.965 2.973 0.008 10 2 no 0.139 0 0
1 27 LEU QD 2 no 100.0 99.9 27.048 27.071 0.023 24 3 no 0.139 0 0
1 28 TYR QB 26 no 100.0 99.5 3.742 3.759 0.017 11 0 no 0.217 0 0
1 29 TRP QB 92 no 100.0 100.0 0.073 0.073 0.000 4 0 no 0.000 0 0
1 30 LYS QB 48 no 100.0 99.7 3.513 3.523 0.010 8 0 no 0.149 0 0
1 31 HIS QB 110 no 50.0 84.4 0.029 0.034 0.005 3 0 no 0.146 0 0
1 34 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 131 no 5.0 33.1 0.000 0.001 0.000 2 0 no 0.082 0 0
1 37 LYS QD 130 no 30.0 85.8 0.025 0.029 0.004 2 0 no 0.156 0 0
1 38 ASN QB 129 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.112 0 0
1 38 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 39 PHE QB 91 no 100.0 92.5 0.014 0.015 0.001 4 0 no 0.090 0 0
1 39 PHE QD 71 no 75.0 95.4 1.186 1.242 0.057 5 0 no 0.769 0 2
1 41 GLU QB 109 no 70.0 100.0 0.707 0.707 0.000 3 0 no 0.040 0 0
1 42 LEU QD 33 no 95.0 86.8 0.029 0.034 0.004 10 0 no 0.175 0 0
1 44 ARG QB 127 no 65.0 47.2 0.000 0.001 0.000 2 0 no 0.041 0 0
1 46 GLY QA 126 no 100.0 100.0 0.120 0.120 0.000 2 0 no 0.000 0 0
1 47 TYR QB 108 no 15.0 88.1 0.001 0.001 0.000 3 0 no 0.044 0 0
1 48 TYR QB 47 no 100.0 99.3 0.086 0.087 0.001 8 0 no 0.063 0 0
1 49 ASN QB 90 no 75.0 67.2 0.037 0.055 0.018 4 0 no 0.320 0 0
1 49 ASN QD 125 no 25.0 52.0 0.001 0.002 0.001 2 0 no 0.098 0 0
1 50 GLY QA 107 no 40.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 54 HIS QB 106 no 100.0 0.4 0.000 0.002 0.002 3 0 no 0.135 0 0
1 55 ARG QB 105 no 95.0 100.0 0.319 0.319 0.000 3 0 no 0.005 0 0
1 55 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 55 ARG QG 97 no 100.0 99.9 1.395 1.396 0.001 4 3 no 0.066 0 0
1 57 ILE QG 104 no 100.0 100.0 0.177 0.177 0.000 3 0 no 0.020 0 0
1 58 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 58 LYS QG 122 no 50.0 88.6 0.091 0.103 0.012 2 0 no 0.413 0 0
1 59 ASP QB 136 no 65.0 99.9 1.019 1.020 0.001 2 1 no 0.089 0 0
1 60 PHE QB 22 no 100.0 98.3 0.803 0.817 0.014 12 2 no 0.151 0 0
1 61 MET QG 121 no 55.0 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 62 ILE QG 114 no 100.0 100.0 0.038 0.038 0.000 3 1 no 0.000 0 0
1 63 GLN QB 56 no 100.0 94.3 0.145 0.154 0.009 7 3 no 0.156 0 0
1 63 GLN QE 89 no 25.0 98.5 0.002 0.002 0.000 4 0 no 0.017 0 0
1 64 GLY QA 63 no 100.0 100.0 1.692 1.692 0.000 6 1 no 0.053 0 0
1 65 GLY QA 96 no 85.0 98.7 0.030 0.031 0.000 4 1 no 0.083 0 0
1 67 PRO QB 103 no 100.0 100.0 0.606 0.606 0.000 3 0 no 0.027 0 0
1 67 PRO QG 57 no 50.0 57.4 0.001 0.002 0.001 7 4 no 0.080 0 0
1 69 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 GLY QA 88 no 95.0 99.6 0.114 0.115 0.000 4 0 no 0.061 0 0
1 72 ARG QB 120 no 80.0 95.0 0.022 0.023 0.001 2 0 no 0.120 0 0
1 72 ARG QD 87 no 35.0 41.0 0.007 0.016 0.009 4 0 no 0.209 0 0
1 73 GLY QA 148 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.052 0 0
1 74 GLY QA 51 no 55.0 55.3 0.011 0.021 0.009 8 4 no 0.301 0 0
1 78 TYR QB 86 no 85.0 90.7 0.051 0.056 0.005 4 0 no 0.141 0 0
1 80 LYS QB 147 no 20.0 94.2 0.019 0.020 0.001 1 0 no 0.127 0 0
1 81 GLN QE 12 no 100.0 99.6 1.745 1.752 0.008 15 2 no 0.181 0 0
1 81 GLN QG 49 no 75.0 87.5 0.045 0.052 0.007 8 2 no 0.195 0 0
1 82 PHE QB 119 no 5.0 88.5 0.005 0.006 0.001 2 0 no 0.084 0 0
1 85 GLU QB 85 no 85.0 84.5 0.024 0.029 0.004 4 0 no 0.156 0 0
1 86 LEU QB 30 no 100.0 99.5 0.483 0.485 0.002 11 5 no 0.106 0 0
1 86 LEU QD 7 no 100.0 99.9 5.253 5.261 0.008 18 6 no 0.216 0 0
1 87 HIS QB 118 no 95.0 14.2 0.001 0.008 0.007 2 0 no 0.344 0 0
1 88 PRO QB 146 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.017 0 0
1 88 PRO QD 84 no 100.0 89.7 0.043 0.048 0.005 4 0 no 0.122 0 0
1 88 PRO QG 135 no 70.0 99.7 0.690 0.692 0.002 2 1 no 0.140 0 0
1 89 ASP QB 145 no 95.0 15.9 0.000 0.002 0.001 1 0 no 0.118 0 0
1 90 LEU QB 95 no 100.0 100.0 0.969 0.969 0.000 4 1 no 0.017 0 0
1 90 LEU QD 40 no 100.0 98.4 0.258 0.263 0.004 9 0 no 0.123 0 0
1 91 LYS QD 102 no 60.0 95.4 0.110 0.115 0.005 3 0 no 0.171 0 0
1 91 LYS QE 117 no 40.0 52.3 0.019 0.037 0.017 2 0 no 0.358 0 0
1 91 LYS QG 144 no 35.0 100.0 0.056 0.056 0.000 1 0 no 0.017 0 0
1 92 PHE QB 83 no 10.0 22.1 0.000 0.001 0.001 4 0 no 0.095 0 0
1 94 GLY QA 143 no 100.0 100.0 0.242 0.242 0.000 1 0 no 0.000 0 0
1 96 GLY QA 54 no 100.0 100.0 1.846 1.847 0.001 7 1 no 0.060 0 0
1 97 ILE QG 25 no 100.0 99.8 2.665 2.670 0.005 11 0 no 0.095 0 0
1 98 LEU QD 19 no 100.0 99.5 0.376 0.378 0.002 13 4 no 0.068 0 0
1 102 ASN QB 82 no 100.0 99.5 0.878 0.883 0.004 4 0 no 0.165 0 0
1 102 ASN QD 142 no 100.0 100.0 0.527 0.527 0.000 1 0 no 0.052 0 0
1 104 GLY QA 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 105 PRO QB 113 no 100.0 99.8 1.298 1.300 0.002 3 1 no 0.137 0 0
1 105 PRO QG 116 no 100.0 99.9 1.636 1.637 0.001 2 0 no 0.087 0 0
1 106 ASP QB 16 no 100.0 99.6 3.846 3.862 0.016 13 1 no 0.193 0 0
1 108 ASN QB 70 no 60.0 10.8 0.000 0.001 0.001 5 0 no 0.085 0 0
1 108 ASN QD 32 no 85.0 96.2 0.061 0.063 0.002 10 0 no 0.104 0 0
1 109 GLY QA 140 no 15.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 110 SER QB 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 111 GLN QB 61 no 85.0 83.6 0.038 0.046 0.008 6 0 no 0.180 0 0
1 111 GLN QE 80 no 65.0 97.7 0.056 0.058 0.001 4 0 no 0.114 0 0
1 113 PHE QB 69 no 100.0 100.0 1.252 1.252 0.000 5 0 no 0.001 0 0
1 114 VAL QG 46 no 100.0 99.6 1.680 1.687 0.007 8 0 no 0.126 0 0
1 116 LEU QD 1 no 100.0 99.9 18.518 18.529 0.010 27 4 no 0.129 0 0
1 120 GLN QE 45 no 100.0 98.6 1.205 1.221 0.017 8 0 no 0.234 0 0
1 121 TRP QB 101 no 100.0 99.2 1.568 1.581 0.012 3 0 no 0.212 0 0
1 122 LEU QD 31 no 100.0 94.6 0.175 0.185 0.010 10 0 no 0.136 0 0
1 123 ASP QB 72 no 60.0 83.7 0.024 0.028 0.005 5 1 no 0.140 0 0
1 124 GLY QA 55 no 100.0 99.9 3.258 3.261 0.004 7 3 no 0.130 0 0
1 125 LYS QG 60 no 100.0 99.9 0.090 0.090 0.000 6 0 no 0.043 0 0
1 126 HIS QB 59 no 100.0 99.9 0.074 0.074 0.000 6 0 no 0.036 0 0
1 129 PHE QB 68 no 90.0 35.1 0.002 0.005 0.003 5 0 no 0.182 0 0
1 130 GLY QA 29 no 100.0 100.0 8.057 8.060 0.003 11 2 no 0.078 0 0
1 132 VAL QG 13 no 100.0 99.6 0.648 0.651 0.002 15 5 no 0.089 0 0
1 133 CYS QB 100 no 30.0 92.9 0.032 0.035 0.002 3 0 no 0.137 0 0
1 134 GLN QE 28 no 100.0 99.8 3.502 3.510 0.008 11 2 no 0.162 0 0
1 135 GLY QA 67 no 100.0 99.7 0.389 0.390 0.001 5 0 no 0.096 0 0
1 137 GLY QA 6 no 100.0 100.0 5.107 5.108 0.001 19 10 no 0.050 0 0
1 138 MET QB 11 no 100.0 100.0 5.085 5.086 0.000 15 2 no 0.054 0 0
1 138 MET QG 5 no 100.0 99.5 12.928 12.995 0.067 19 4 no 0.434 0 0
1 139 VAL QG 21 no 100.0 99.9 3.060 3.062 0.002 12 2 no 0.076 0 0
1 140 ASN QB 4 no 100.0 99.9 4.661 4.666 0.005 21 11 no 0.125 0 0
1 140 ASN QD 8 no 100.0 99.9 4.537 4.542 0.005 18 12 no 0.077 0 0
1 141 ARG QB 74 no 100.0 100.0 2.564 2.564 0.000 5 2 no 0.047 0 0
1 141 ARG QG 9 no 100.0 99.7 4.458 4.472 0.014 16 4 no 0.120 0 0
1 142 VAL QG 27 no 100.0 100.0 2.980 2.980 0.001 11 2 no 0.049 0 0
1 143 GLY QA 39 no 100.0 100.0 2.988 2.989 0.001 9 0 no 0.076 0 0
1 144 MET QB 79 no 65.0 99.0 0.011 0.011 0.000 4 0 no 0.042 0 0
1 144 MET QG 58 no 70.0 84.7 0.026 0.031 0.005 6 0 no 0.161 0 0
1 145 VAL QG 14 no 100.0 96.2 0.175 0.181 0.007 14 0 no 0.190 0 0
1 146 GLU QG 53 no 75.0 81.6 0.044 0.054 0.010 7 0 no 0.232 0 0
1 148 ASN QB 50 no 100.0 99.4 0.543 0.546 0.004 8 4 no 0.192 0 0
1 150 GLN QB 99 no 20.0 30.6 0.001 0.003 0.002 3 0 no 0.185 0 0
1 154 VAL QG 37 no 95.0 98.8 0.349 0.353 0.004 10 4 no 0.192 0 0
1 155 ASP QB 139 no 5.0 67.8 0.001 0.001 0.000 1 0 no 0.071 0 0
1 156 ASP QB 138 no 95.0 63.8 0.000 0.000 0.000 1 0 no 0.072 0 0
1 157 VAL QG 24 no 70.0 92.8 0.031 0.033 0.002 11 0 no 0.126 0 0
1 160 ILE QG 20 no 100.0 99.3 0.736 0.741 0.006 12 0 no 0.248 0 0
1 164 PRO QB 66 no 100.0 99.8 1.767 1.770 0.003 5 0 no 0.098 0 0
1 183 GLY QA 115 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.071 0 0
1 184 ASP QB 38 no 95.0 91.0 0.268 0.295 0.027 9 0 no 0.345 0 0
1 185 GLY QA 18 no 100.0 99.4 0.796 0.801 0.005 13 4 no 0.138 0 0
1 186 GLY QA 17 no 100.0 99.9 1.926 1.927 0.001 13 4 no 0.089 0 0
1 188 PHE QB 44 no 100.0 100.0 0.062 0.062 0.000 8 0 no 0.008 0 0
1 189 PRO QB 112 no 95.0 100.0 0.475 0.475 0.000 3 1 no 0.005 0 0
1 190 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 191 ILE QG 78 no 100.0 100.0 2.552 2.553 0.001 4 0 no 0.074 0 0
1 192 HIS QB 77 no 95.0 97.8 0.133 0.136 0.003 4 0 no 0.075 0 0
1 193 VAL QG 43 no 100.0 99.4 0.163 0.164 0.001 8 0 no 0.069 0 0
1 195 GLN QE 42 no 50.0 93.1 0.101 0.109 0.007 8 0 no 0.196 0 0
1 196 TYR QB 76 no 100.0 100.0 1.019 1.019 0.000 4 0 no 0.035 0 0
1 197 PRO QB 65 no 100.0 99.9 2.128 2.130 0.003 5 0 no 0.077 0 0
1 197 PRO QD 52 no 100.0 100.0 1.699 1.699 0.000 7 0 no 0.041 0 0
1 198 LEU QD 3 no 100.0 98.9 0.488 0.494 0.005 23 16 no 0.100 0 0
1 200 MET QG 36 no 100.0 99.6 0.660 0.663 0.003 10 4 no 0.152 0 0
1 201 GLY QA 41 no 100.0 100.0 3.155 3.156 0.001 9 1 no 0.089 0 0
1 202 ARG QB 98 no 35.0 83.7 0.014 0.017 0.003 3 0 no 0.128 0 0
1 202 ARG QD 75 no 35.0 83.8 0.132 0.158 0.026 4 0 no 0.291 0 0
stop_
save_
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