NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452892 |
2wcy   |
15996 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2wcy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 172
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 48
_Stereo_assign_list.Total_e_low_states 1.075
_Stereo_assign_list.Total_e_high_states 226.577
_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 GLN QE 169 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.306 0 0
1 11 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 12 PRO QB 168 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 12 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 13 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.026 0 0
1 13 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 13 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.026 0 0
1 13 LYS QG 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 14 CYS QB 87 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.137 0 0
1 15 GLN QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLN QG 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 16 ARG QD 165 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 16 ARG QG 86 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.069 0 0
1 17 TRP QB 43 no 100.0 100.0 0.827 0.827 0.000 11 3 no 0.020 0 0
1 18 GLU QB 35 no 100.0 99.9 3.080 3.084 0.004 12 0 no 0.123 0 0
1 18 GLU QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 20 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLN QB 80 no 97.9 99.8 1.870 1.873 0.003 7 3 no 0.323 0 0
1 21 GLN QE 94 no 100.0 99.9 0.952 0.953 0.001 6 6 no 0.153 0 0
1 21 GLN QG 28 no 100.0 96.7 2.690 2.781 0.091 15 10 yes 1.945 1 1
1 22 ASN QB 25 no 100.0 99.6 2.563 2.573 0.009 16 11 no 0.323 0 0
1 22 ASN QD 172 no 100.0 95.7 1.895 1.980 0.085 2 2 yes 1.188 1 1
1 23 SER QB 117 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 24 ARG QB 79 no 100.0 100.0 2.218 2.219 0.000 7 2 no 0.045 0 0
1 24 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 ARG QG 47 no 100.0 99.9 4.173 4.176 0.003 11 5 no 0.094 0 0
1 25 CYS QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 6 no 100.0 100.0 10.974 10.980 0.005 30 15 no 0.385 0 0
1 27 CYS QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 MET QB 34 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.035 0 0
1 29 MET QG 85 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 31 TYR QB 115 no 100.0 100.0 0.581 0.581 0.000 4 0 no 0.000 0 0
1 32 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0
1 33 CYS QB 83 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.121 0 0
1 36 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.074 0 0
1 37 LEU QB 7 no 100.0 99.9 3.338 3.341 0.004 26 9 no 0.107 0 0
1 37 LEU QD 8 no 0.0 0.0 0.000 0.003 0.003 26 12 no 0.128 0 0
1 38 ASP QB 67 no 0.0 0.0 0.000 0.002 0.002 8 2 no 0.117 0 0
1 39 VAL QG 1 no 100.0 100.0 24.224 24.227 0.003 45 8 no 0.122 0 0
1 40 CYS QB 31 no 100.0 99.6 1.011 1.015 0.004 14 4 no 0.183 0 0
1 42 GLN QB 29 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.050 0 0
1 42 GLN QE 12 no 100.0 99.9 2.525 2.527 0.001 22 6 no 0.068 0 0
1 42 GLN QG 160 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.082 0 0
1 43 ASP QB 56 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.064 0 0
1 44 GLU QB 38 no 100.0 100.0 3.810 3.811 0.001 12 5 no 0.101 0 0
1 44 GLU QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ARG QB 114 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.142 0 0
1 45 ARG QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.093 0 0
1 47 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.051 0 0
1 47 LYS QD 113 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.129 0 0
1 47 LYS QE 171 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.056 0 0
1 48 ARG QB 89 no 100.0 100.0 1.244 1.245 0.000 6 2 no 0.104 0 0
1 48 ARG QD 73 no 0.0 0.0 0.000 0.011 0.011 8 4 no 0.149 0 0
1 48 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.136 0 0
1 50 LEU QB 32 no 100.0 100.0 4.917 4.918 0.001 14 12 no 0.047 0 0
1 50 LEU QD 11 no 2.1 0.0 0.000 0.021 0.021 24 12 no 0.190 0 0
1 51 PRO QB 45 no 100.0 100.0 5.431 5.433 0.002 11 4 no 0.082 0 0
1 51 PRO QD 39 no 100.0 99.7 5.881 5.900 0.019 12 6 no 0.190 0 0
1 51 PRO QG 91 no 95.8 100.0 0.191 0.191 0.000 6 4 no 0.013 0 0
1 52 LEU QB 58 no 100.0 100.0 0.697 0.697 0.000 10 6 no 0.064 0 0
1 52 LEU QD 3 no 100.0 99.9 12.687 12.695 0.008 40 14 no 0.165 0 0
1 54 VAL QG 5 no 93.8 0.0 0.000 0.020 0.020 30 10 no 0.272 0 0
1 55 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.074 0 0
1 56 LYS QB 66 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.123 0 0
1 57 MET QB 10 no 100.0 99.8 3.452 3.460 0.008 24 8 no 0.130 0 0
1 57 MET QG 19 no 100.0 99.9 2.740 2.744 0.004 18 5 no 0.120 0 0
1 58 HIS QB 30 no 100.0 99.9 3.786 3.790 0.004 14 4 no 0.120 0 0
1 59 VAL QG 2 no 100.0 100.0 34.358 34.372 0.015 40 7 no 0.155 0 0
1 60 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 60 LEU QD 24 no 100.0 0.0 0.000 0.003 0.003 16 6 no 0.130 0 0
1 61 HIS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 62 CYS QB 82 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
1 63 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 63 GLN QE 37 no 100.0 99.7 0.879 0.882 0.003 12 4 no 0.135 0 0
1 63 GLN QG 36 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.104 0 0
1 65 ARG QB 51 no 100.0 100.0 1.249 1.249 0.000 10 0 no 0.019 0 0
1 65 ARG QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 66 ASN QB 48 no 100.0 100.0 1.042 1.043 0.000 11 6 no 0.072 0 0
1 66 ASN QD 97 no 100.0 99.9 2.109 2.110 0.001 5 3 no 0.101 0 0
1 67 TYR QB 17 no 100.0 99.6 2.576 2.586 0.010 19 1 no 0.170 0 0
1 69 LEU QB 78 no 100.0 100.0 1.264 1.264 0.000 7 0 no 0.000 0 0
1 69 LEU QD 54 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.085 0 0
1 71 GLY QA 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QB 53 no 87.5 99.1 0.088 0.089 0.001 10 2 no 0.110 0 0
1 72 ARG QD 170 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.086 0 0
1 73 ASP QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.056 0 0
1 75 CYS QB 27 no 100.0 99.9 1.987 1.989 0.002 15 5 no 0.098 0 0
1 77 LEU QB 40 no 100.0 99.8 1.169 1.171 0.002 12 7 no 0.092 0 0
1 77 LEU QD 4 no 100.0 99.9 16.046 16.058 0.012 33 13 no 0.225 0 0
1 78 PRO QB 96 no 100.0 99.9 1.734 1.736 0.002 5 0 no 0.159 0 0
1 78 PRO QD 57 no 100.0 99.8 1.349 1.351 0.002 10 6 no 0.108 0 0
1 80 SER QB 109 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.305 0 0
1 82 GLU QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 83 LYS QB 95 no 100.0 99.7 0.805 0.808 0.002 5 0 no 0.177 0 0
1 83 LYS QD 153 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.102 0 0
1 85 CYS QB 152 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.146 0 0
1 90 LEU QB 151 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 90 LEU QD 49 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.176 0 0
1 93 LYS QB 126 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.025 0 0
1 93 LYS QE 125 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.025 0 0
1 93 LYS QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 94 CYS QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.110 0 0
1 102 VAL QG 63 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.073 0 0
1 103 CYS QB 88 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.080 0 0
1 104 ARG QB 130 no 100.0 100.0 1.990 1.990 0.000 3 0 no 0.065 0 0
1 105 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 105 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 107 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLU QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 CYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 110 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 110 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 111 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 112 GLU QG 104 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.143 0 0
1 113 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.080 0 0
1 114 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.063 0 0
1 115 SER QB 62 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.088 0 0
1 116 ILE QG 77 no 100.0 100.0 1.766 1.767 0.000 7 0 no 0.056 0 0
1 117 CYS QB 42 no 100.0 100.0 5.447 5.447 0.001 11 0 no 0.081 0 0
1 118 VAL QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLU QB 44 no 100.0 100.0 3.525 3.525 0.000 11 4 no 0.019 0 0
1 119 GLU QG 18 no 100.0 87.6 3.311 3.779 0.468 19 6 no 0.059 0 0
1 120 VAL QG 23 no 100.0 0.0 0.000 0.005 0.005 16 4 no 0.121 0 0
1 121 ASN QB 22 no 100.0 96.8 1.984 2.049 0.065 16 3 no 0.136 0 0
1 121 ASN QD 65 no 100.0 99.8 0.669 0.671 0.001 8 2 no 0.110 0 0
1 122 GLY QA 46 yes 100.0 99.9 2.103 2.106 0.003 11 5 no 0.087 0 0
1 123 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 123 LYS QE 90 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.130 0 0
1 123 LYS QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.154 0 0
1 124 GLU QB 129 no 100.0 100.0 1.000 1.000 0.000 3 0 no 0.000 0 0
1 124 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 125 GLN QB 52 no 100.0 99.9 1.216 1.217 0.001 10 2 no 0.063 0 0
1 125 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.092 0 0
1 125 GLN QG 41 no 100.0 99.9 3.138 3.141 0.003 11 0 no 0.122 0 0
1 127 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0
1 127 MET QG 9 no 100.0 99.4 1.902 1.914 0.012 24 0 no 0.131 0 0
1 128 SER QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 GLU QB 14 no 100.0 99.9 3.274 3.278 0.004 21 6 no 0.128 0 0
1 129 GLU QG 69 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.223 0 0
1 130 CYS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLU QB 16 no 97.9 97.9 0.866 0.884 0.019 19 0 no 0.319 0 0
1 131 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 133 GLY QA 33 yes 100.0 100.0 0.752 0.752 0.000 13 2 no 0.102 0 0
1 135 LEU QB 20 no 100.0 100.0 5.381 5.382 0.001 18 6 no 0.063 0 0
1 135 LEU QD 103 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 136 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.077 0 0
1 136 ARG QD 68 no 0.0 0.0 0.000 0.003 0.003 8 4 no 0.161 0 0
1 137 CYS QB 21 no 100.0 98.5 0.335 0.340 0.005 17 2 no 0.153 0 0
1 138 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 138 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.096 0 0
1 138 ARG QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 140 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 140 GLN QE 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.010 0 0
1 140 GLN QG 26 no 100.0 100.0 3.406 3.406 0.000 15 4 no 0.049 0 0
1 141 SER QB 100 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.150 0 0
1 142 ILE QG 15 no 100.0 99.9 4.785 4.790 0.005 20 6 no 0.161 0 0
1 143 SER QB 13 no 100.0 99.7 3.595 3.605 0.010 21 6 no 0.122 0 0
1 144 VAL QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 148 ARG QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ARG QD 98 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.145 0 0
1 148 ARG QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 PRO QB 60 no 100.0 100.0 0.642 0.642 0.000 8 0 no 0.043 0 0
1 150 CYS QB 59 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.176 0 0
1 153 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 GLU QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.114 0 0
1 155 GLN QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
stop_
save_
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