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 |
|
|
621018 |
6amv   |
30331 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6amv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 1.092
_Stereo_assign_list.Total_e_high_states 920.426
_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 52 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PHE QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QD 16 no 100.0 99.9 2.970 2.972 0.002 32 5 no 0.112 0 0
1 74 LEU QD 47 no 100.0 100.0 3.309 3.309 0.000 9 0 no 0.090 0 0
1 84 LEU QD 25 no 100.0 100.0 15.037 15.038 0.001 18 9 no 0.089 0 0
1 85 PHE QB 23 no 100.0 100.0 0.252 0.252 0.000 21 11 no 0.040 0 0
1 85 PHE QD 30 no 100.0 100.0 21.862 21.862 0.000 15 7 no 0.046 0 0
1 85 PHE QE 59 no 100.0 100.0 4.080 4.080 0.000 6 3 no 0.051 0 0
1 86 VAL QG 19 no 100.0 100.0 12.225 12.225 0.000 28 12 no 0.000 0 0
1 88 LEU QD 22 no 100.0 100.0 10.323 10.326 0.002 21 8 no 0.153 0 0
1 89 TYR QB 65 no 20.0 100.0 0.002 0.002 0.000 5 2 no 0.000 0 0
1 89 TYR QD 34 no 100.0 100.0 44.775 44.775 0.000 13 7 no 0.015 0 0
1 89 TYR QE 64 no 100.0 100.0 26.815 26.815 0.000 5 2 no 0.020 0 0
1 91 PHE QB 68 no 40.0 100.0 0.035 0.035 0.000 4 3 no 0.000 0 0
1 91 PHE QD 36 no 100.0 100.0 28.797 28.801 0.005 12 5 no 0.153 0 0
1 91 PHE QE 46 no 100.0 100.0 32.757 32.767 0.010 10 6 no 0.210 0 0
1 92 VAL QG 50 no 100.0 100.0 2.843 2.843 0.000 8 0 no 0.000 0 0
1 99 LEU QD 18 no 100.0 100.0 17.552 17.554 0.002 31 8 no 0.097 0 0
1 107 LEU QD 9 no 100.0 99.8 18.095 18.123 0.028 42 19 no 0.235 0 0
1 109 VAL QG 1 no 100.0 99.6 23.773 23.857 0.084 54 25 no 0.286 0 0
1 110 LEU QD 28 no 85.0 98.7 0.813 0.824 0.011 16 4 no 0.166 0 0
1 112 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 112 TYR QD 44 no 90.0 89.8 0.707 0.786 0.080 10 4 no 0.288 0 0
1 112 TYR QE 56 no 85.0 6.9 0.001 0.019 0.018 7 3 no 0.231 0 0
1 130 VAL QG 4 no 100.0 99.9 28.705 28.724 0.019 44 18 no 0.192 0 0
1 134 TYR QB 39 no 100.0 99.9 1.506 1.508 0.002 12 6 no 0.099 0 0
1 134 TYR QD 45 no 100.0 100.0 24.396 24.396 0.000 10 5 no 0.001 0 0
1 134 TYR QE 66 no 100.0 100.0 12.787 12.787 0.000 5 3 no 0.000 0 0
1 138 VAL QG 27 no 100.0 99.9 19.489 19.502 0.013 17 9 no 0.208 0 0
1 141 LEU QD 20 no 100.0 99.8 1.672 1.675 0.003 28 16 no 0.147 0 0
1 147 TYR QD 33 no 100.0 100.0 32.191 32.191 0.000 14 5 no 0.016 0 0
1 147 TYR QE 55 no 100.0 100.0 21.609 21.609 0.000 8 5 no 0.082 0 0
1 151 VAL QG 21 no 100.0 99.9 8.528 8.535 0.008 25 8 no 0.217 0 0
1 158 TYR QB 58 no 100.0 88.3 0.255 0.288 0.034 7 4 no 0.292 0 0
1 158 TYR QD 35 no 100.0 99.9 20.634 20.646 0.012 12 5 no 0.209 0 0
1 158 TYR QE 63 no 100.0 99.9 30.063 30.081 0.018 5 2 no 0.242 0 0
1 159 LEU QD 15 no 100.0 99.7 16.129 16.175 0.046 33 17 no 0.292 0 0
1 160 LEU QD 11 no 100.0 99.9 11.499 11.506 0.007 38 19 no 0.133 0 0
1 168 PHE QB 26 no 100.0 99.8 0.744 0.745 0.001 18 13 no 0.110 0 0
1 168 PHE QD 41 no 100.0 100.0 11.712 11.712 0.000 11 5 no 0.000 0 0
1 168 PHE QE 54 no 100.0 100.0 12.786 12.786 0.000 8 4 no 0.000 0 0
1 169 LEU QD 13 no 100.0 99.9 13.793 13.800 0.008 38 20 no 0.153 0 0
1 170 VAL QG 5 no 100.0 100.0 14.023 14.023 0.000 44 22 no 0.003 0 0
1 184 LEU QD 7 no 100.0 99.9 29.633 29.667 0.034 43 24 no 0.266 0 0
1 186 TYR QB 38 no 100.0 99.8 0.276 0.277 0.000 12 6 no 0.053 0 0
1 186 TYR QD 51 no 100.0 100.0 5.667 5.667 0.000 8 2 no 0.013 0 0
1 186 TYR QE 72 no 100.0 100.0 4.534 4.534 0.000 3 1 no 0.082 0 0
1 190 VAL QG 14 no 100.0 99.6 7.350 7.382 0.032 36 15 no 0.223 0 0
1 191 TYR QB 53 no 100.0 99.7 1.344 1.349 0.005 8 4 no 0.194 0 0
1 191 TYR QD 52 no 100.0 99.9 19.693 19.716 0.023 8 3 no 0.223 0 0
1 191 TYR QE 49 no 100.0 100.0 29.550 29.552 0.002 9 4 no 0.112 0 0
1 193 TYR QB 29 no 10.0 95.2 0.106 0.111 0.005 16 9 no 0.235 0 0
1 193 TYR QD 37 no 100.0 95.5 2.785 2.915 0.130 12 6 no 0.396 0 0
1 193 TYR QE 31 no 100.0 99.0 10.084 10.181 0.097 15 8 no 0.339 0 0
1 203 LEU QD 17 no 100.0 99.8 14.419 14.452 0.033 32 13 no 0.257 0 0
1 204 TYR QB 62 no 100.0 100.0 0.728 0.728 0.000 5 1 no 0.036 0 0
1 204 TYR QD 32 no 100.0 100.0 44.054 44.062 0.007 14 4 no 0.113 0 0
1 204 TYR QE 71 no 100.0 99.9 10.733 10.742 0.009 3 0 no 0.195 0 0
1 205 VAL QG 12 no 100.0 99.7 8.738 8.763 0.025 38 20 no 0.358 0 0
1 211 PHE QB 48 no 100.0 100.0 0.405 0.405 0.000 9 2 no 0.000 0 0
1 211 PHE QD 43 no 100.0 100.0 31.263 31.267 0.003 10 4 no 0.126 0 0
1 211 PHE QE 40 no 100.0 99.8 46.740 46.819 0.079 11 5 no 0.257 0 0
1 214 LEU QD 10 no 100.0 99.8 8.697 8.719 0.022 39 21 no 0.173 0 0
1 217 LEU QD 8 no 100.0 100.0 8.179 8.180 0.001 43 25 no 0.057 0 0
1 218 VAL QG 2 no 100.0 100.0 8.346 8.346 0.000 51 25 no 0.026 0 0
1 224 VAL QG 42 no 100.0 100.0 2.367 2.367 0.000 10 0 no 0.000 0 0
1 228 LEU QD 6 no 100.0 99.6 9.774 9.811 0.037 44 27 no 0.275 0 0
1 232 LEU QD 3 no 100.0 99.8 32.431 32.496 0.065 51 30 no 0.285 0 0
1 234 TYR QD 61 no 100.0 99.8 5.570 5.583 0.013 5 1 no 0.253 0 0
1 234 TYR QE 70 no 100.0 99.8 8.706 8.722 0.015 3 0 no 0.173 0 0
1 244 VAL QG 24 no 100.0 99.9 14.370 14.384 0.014 20 6 no 0.210 0 0
1 247 VAL QG 69 no 10.0 84.8 0.053 0.063 0.009 3 0 no 0.392 0 0
1 251 TYR QD 60 no 85.0 99.5 3.196 3.213 0.017 5 0 no 0.276 0 0
stop_
save_
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