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 |
|
|
652712 |
6l7z   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6l7z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_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 10
_Stereo_assign_list.Total_e_low_states 0.561
_Stereo_assign_list.Total_e_high_states 84.558
_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 3 no 90.0 98.9 1.086 1.098 0.012 24 5 no 0.217 0 0
1 7 GLY QA 14 no 60.0 87.8 0.141 0.160 0.020 12 2 no 0.223 0 0
1 9 ASN QD 13 no 90.0 99.2 1.247 1.257 0.010 13 4 no 0.190 0 0
1 11 PRO QB 58 no 10.0 29.6 0.001 0.003 0.002 5 1 no 0.111 0 0
1 12 ILE QG 20 no 80.0 99.9 1.103 1.105 0.001 10 0 no 0.076 0 0
1 15 LYS QB 47 no 60.0 96.2 0.049 0.051 0.002 6 0 no 0.103 0 0
1 16 VAL QG 62 no 80.0 98.9 0.221 0.223 0.002 4 0 no 0.155 0 0
1 17 GLY QA 55 no 100.0 100.0 0.113 0.113 0.000 5 0 no 0.000 0 0
1 19 ASP QB 10 no 100.0 99.6 5.090 5.110 0.020 13 2 no 0.184 0 0
1 21 LEU QB 23 no 50.0 86.7 0.059 0.068 0.009 10 2 no 0.144 0 0
1 21 LEU QD 12 no 80.0 99.8 4.385 4.392 0.007 13 4 no 0.131 0 0
1 22 LEU QD 2 no 100.0 99.8 4.138 4.147 0.010 26 5 no 0.234 0 0
1 24 CYS QB 7 no 100.0 99.7 3.205 3.214 0.009 16 5 no 0.190 0 0
1 26 LEU QB 17 no 100.0 99.8 5.676 5.690 0.013 11 1 no 0.200 0 0
1 26 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 28 PRO QB 61 no 10.0 97.9 0.080 0.082 0.002 4 0 no 0.132 0 0
1 30 ARG QB 60 no 30.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0
1 34 HIS QB 46 no 20.0 100.0 0.117 0.117 0.000 6 0 no 0.000 0 0
1 37 VAL QG 4 no 90.0 99.6 0.555 0.557 0.002 23 3 no 0.145 0 0
1 40 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 43 ASP QB 69 no 90.0 98.0 0.146 0.149 0.003 3 0 no 0.144 0 0
1 44 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 46 MET QG 81 no 50.0 96.2 1.000 1.040 0.039 1 0 no 0.296 0 0
1 48 VAL QG 6 no 50.0 99.3 0.205 0.206 0.001 17 1 no 0.112 0 0
1 49 ILE QG 25 no 100.0 99.5 5.374 5.401 0.028 10 3 no 0.181 0 0
1 50 MET QB 45 no 100.0 99.9 4.733 4.739 0.006 6 0 no 0.149 0 0
1 50 MET QG 38 no 100.0 99.7 0.471 0.473 0.001 7 0 no 0.079 0 0
1 51 TYR QB 54 no 100.0 99.5 1.614 1.623 0.008 5 0 no 0.187 0 0
1 52 ARG QB 27 no 100.0 99.5 1.258 1.264 0.006 9 0 no 0.131 0 0
1 53 ASP QB 76 no 70.0 97.9 1.117 1.141 0.024 2 0 no 0.355 0 0
1 54 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 56 GLU QB 31 no 30.0 20.8 0.003 0.013 0.010 9 2 no 0.181 0 0
1 56 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 VAL QG 71 no 70.0 99.9 1.148 1.149 0.001 3 1 no 0.111 0 0
1 59 GLY QA 70 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.022 0 0
1 60 LEU QD 82 no 10.0 99.2 0.010 0.011 0.000 1 1 no 0.022 0 0
1 61 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 GLU QB 63 no 50.0 99.4 0.559 0.562 0.004 4 1 no 0.127 0 0
1 63 GLU QG 44 no 90.0 99.1 0.877 0.884 0.008 6 0 no 0.206 0 0
1 64 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 65 TYR QB 43 no 100.0 99.9 0.003 0.003 0.000 6 0 no 0.122 0 0
1 66 GLY QA 34 no 100.0 100.0 0.042 0.042 0.000 8 0 no 0.000 0 0
1 67 GLY QA 35 no 60.0 40.0 0.002 0.006 0.004 8 1 no 0.127 0 0
1 68 ARG QB 75 no 20.0 85.1 0.048 0.056 0.008 2 0 no 0.185 0 0
1 71 TRP QB 56 no 30.0 96.7 0.254 0.263 0.009 5 1 no 0.168 0 0
1 72 MET QB 48 no 100.0 99.5 0.430 0.432 0.002 6 2 no 0.080 0 0
1 73 GLU QG 52 no 100.0 99.8 1.477 1.480 0.003 5 0 no 0.078 0 0
1 74 ASP QB 74 no 10.0 99.6 0.033 0.034 0.000 2 0 no 0.023 0 0
1 78 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 81 VAL QG 24 no 90.0 96.2 0.491 0.510 0.020 10 3 no 0.386 0 0
1 83 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 LEU QD 19 no 100.0 100.0 1.260 1.260 0.000 11 2 no 0.000 0 0
1 84 LYS QB 18 no 100.0 99.1 0.770 0.777 0.007 11 2 no 0.111 0 0
1 87 GLN QE 64 no 70.0 95.6 0.339 0.355 0.016 4 2 no 0.184 0 0
1 88 VAL QG 40 no 10.0 100.0 0.005 0.005 0.000 7 1 no 0.000 0 0
1 89 GLN QB 50 no 100.0 99.7 0.650 0.652 0.002 5 0 no 0.086 0 0
1 89 GLN QE 22 no 100.0 98.6 4.667 4.735 0.068 10 2 no 0.741 0 1
1 89 GLN QG 42 no 100.0 99.9 2.519 2.522 0.002 6 0 no 0.151 0 0
1 90 PRO QB 49 no 100.0 100.0 0.009 0.009 0.000 5 0 no 0.000 0 0
1 90 PRO QG 66 no 100.0 100.0 1.425 1.425 0.000 3 0 no 0.025 0 0
1 92 ASP QB 28 no 100.0 99.7 2.765 2.773 0.008 9 1 no 0.198 0 0
1 93 ASP QB 9 no 100.0 99.6 1.300 1.306 0.006 14 2 no 0.122 0 0
1 94 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 95 GLN QE 33 no 40.0 99.7 0.142 0.143 0.000 8 0 no 0.040 0 0
1 96 TYR QB 21 no 100.0 97.2 0.848 0.872 0.024 10 2 no 0.258 0 0
1 97 TRP QB 32 no 100.0 100.0 2.617 2.618 0.001 8 0 no 0.097 0 0
1 98 CYS QB 39 no 100.0 97.1 0.602 0.620 0.018 7 1 no 0.226 0 0
1 99 ARG QB 36 no 60.0 97.9 0.086 0.088 0.002 7 0 no 0.108 0 0
1 100 PHE QB 11 no 100.0 99.9 1.030 1.031 0.001 13 4 no 0.075 0 0
1 102 GLU QB 59 no 60.0 100.0 0.067 0.067 0.000 4 0 no 0.000 0 0
1 103 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 104 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 TRP QB 16 no 100.0 99.7 4.134 4.146 0.012 11 1 no 0.144 0 0
1 107 ARG QB 26 no 70.0 96.1 0.525 0.546 0.021 9 0 no 0.238 0 0
1 108 GLU QB 41 no 100.0 99.3 0.483 0.487 0.003 6 0 no 0.150 0 0
1 110 SER QB 15 no 100.0 99.5 1.378 1.385 0.007 11 0 no 0.193 0 0
1 111 VAL QG 5 no 80.0 100.0 0.127 0.127 0.000 19 6 no 0.000 0 0
1 113 LEU QB 8 no 100.0 99.2 4.874 4.913 0.039 14 2 no 0.232 0 0
1 114 GLN QE 30 no 100.0 99.3 2.294 2.310 0.016 9 2 no 0.187 0 0
1 115 VAL QG 1 no 80.0 99.8 0.513 0.514 0.001 29 4 no 0.087 0 0
stop_
save_
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