NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
371296 |
1cfc   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cfc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 1.471
_Stereo_assign_list.Total_e_high_states 176.975
_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 4 LEU QB 35 no 100.0 100.0 0.913 0.913 0.000 7 4 no 0.000 0 0
1 4 LEU QD 3 no 100.0 99.9 9.491 9.503 0.011 23 6 no 0.190 0 0
1 7 GLU QB 84 no 100.0 100.0 0.852 0.852 0.000 1 0 no 0.000 0 0
1 8 GLN QB 23 no 100.0 100.0 2.750 2.752 0.001 8 2 no 0.060 0 0
1 9 ILE QG 24 no 100.0 100.0 1.890 1.890 0.000 8 3 no 0.031 0 0
1 12 PHE QB 40 no 100.0 99.5 0.664 0.667 0.004 6 1 no 0.089 0 0
1 13 LYS QB 19 no 100.0 100.0 2.941 2.941 0.000 8 0 no 0.000 0 0
1 16 PHE QB 18 no 100.0 100.0 1.215 1.215 0.000 8 0 no 0.000 0 0
1 18 LEU QB 12 no 100.0 100.0 1.774 1.775 0.001 10 2 no 0.054 0 0
1 18 LEU QD 10 no 100.0 99.9 4.140 4.143 0.003 11 2 no 0.072 0 0
1 19 PHE QB 33 no 100.0 99.8 1.304 1.307 0.002 7 1 no 0.075 0 0
1 20 ASP QB 39 no 100.0 100.0 0.800 0.800 0.000 6 0 no 0.042 0 0
1 22 ASP QB 53 no 100.0 100.0 1.141 1.141 0.000 4 0 no 0.000 0 0
1 24 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 25 GLY QA 80 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.181 0 0
1 27 ILE QG 31 no 100.0 100.0 1.328 1.328 0.000 7 0 no 0.032 0 0
1 31 GLU QB 45 no 100.0 99.8 1.280 1.282 0.002 5 0 no 0.058 0 0
1 32 LEU QB 44 no 100.0 99.9 1.835 1.837 0.003 5 0 no 0.077 0 0
1 32 LEU QD 52 no 100.0 100.0 2.646 2.646 0.000 4 0 no 0.013 0 0
1 33 GLY QA 30 no 100.0 99.9 1.297 1.297 0.001 7 0 no 0.056 0 0
1 35 VAL QG 1 no 100.0 100.0 11.244 11.244 0.000 30 2 no 0.022 0 0
1 36 MET QB 59 no 100.0 100.0 1.163 1.163 0.000 3 0 no 0.052 0 0
1 36 MET QG 79 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.112 0 0
1 39 LEU QD 4 no 100.0 100.0 8.354 8.355 0.001 20 1 no 0.045 0 0
1 40 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 41 GLN QB 60 no 100.0 100.0 1.538 1.538 0.000 3 1 no 0.020 0 0
1 42 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 43 PRO QB 41 no 100.0 100.0 2.380 2.381 0.001 6 3 no 0.061 0 0
1 43 PRO QD 22 no 100.0 99.8 1.572 1.576 0.004 8 2 no 0.125 0 0
1 47 GLU QB 21 no 100.0 99.9 2.199 2.201 0.001 8 1 no 0.053 0 0
1 48 LEU QB 34 no 100.0 99.9 1.761 1.763 0.001 7 2 no 0.067 0 0
1 48 LEU QD 9 no 100.0 100.0 6.170 6.170 0.000 14 5 no 0.000 0 0
1 51 MET QB 58 no 100.0 100.0 2.774 2.774 0.000 3 0 no 0.000 0 0
1 52 ILE QG 38 no 100.0 98.9 1.913 1.934 0.021 6 0 no 0.211 0 0
1 53 ASN QB 51 no 96.0 0.0 0.000 0.028 0.028 4 0 no 0.229 0 0
1 56 ASP QB 50 no 100.0 97.3 0.071 0.073 0.002 4 0 no 0.078 0 0
1 58 ASP QB 49 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.480 0 0
1 61 GLY QA 76 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.205 0 0
1 63 ILE QG 17 no 100.0 99.5 0.636 0.640 0.003 8 0 no 0.082 0 0
1 64 ASP QB 16 no 100.0 99.8 1.561 1.564 0.003 8 0 no 0.070 0 0
1 65 PHE QB 29 no 100.0 95.1 0.098 0.103 0.005 7 0 no 0.091 0 0
1 67 GLU QB 15 no 100.0 99.9 3.904 3.908 0.004 9 0 no 0.073 0 0
1 68 PHE QB 11 no 100.0 98.2 0.538 0.547 0.010 10 0 no 0.105 0 0
1 69 LEU QB 13 no 100.0 99.9 2.242 2.245 0.003 10 3 no 0.074 0 0
1 69 LEU QD 2 no 100.0 99.9 8.810 8.816 0.006 25 7 no 0.089 0 0
1 71 MET QG 75 no 0.0 0.0 0.000 0.018 0.018 2 0 no 0.224 0 0
1 72 MET QB 37 no 100.0 100.0 1.511 1.511 0.000 6 0 no 0.000 0 0
1 74 ARG QG 74 no 0.0 0.0 0.000 0.015 0.015 2 0 no 0.172 0 0
1 75 LYS QB 57 no 100.0 97.4 0.598 0.614 0.016 3 0 no 0.307 0 0
1 76 MET QB 56 no 100.0 99.7 1.111 1.115 0.003 3 0 no 0.207 0 0
1 78 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QB 72 no 100.0 100.0 2.965 2.966 0.001 2 0 no 0.061 0 0
1 85 ILE QG 48 no 100.0 99.9 1.722 1.724 0.002 4 0 no 0.064 0 0
1 89 PHE QB 28 no 100.0 100.0 1.866 1.866 0.000 7 0 no 0.000 0 0
1 92 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ASP QB 43 no 100.0 99.3 0.236 0.238 0.002 5 0 no 0.101 0 0
1 97 ASN QB 70 no 96.0 81.9 0.033 0.040 0.007 2 0 no 0.418 0 0
1 98 GLY QA 69 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.242 0 0
1 100 ILE QG 68 no 76.0 83.5 0.132 0.158 0.026 2 0 no 0.218 0 0
1 101 SER QB 27 no 100.0 99.8 2.887 2.893 0.007 7 0 no 0.088 0 0
1 105 LEU QB 20 no 100.0 83.4 1.428 1.712 0.284 8 1 yes 0.599 0 25
1 105 LEU QD 5 no 100.0 97.5 12.396 12.709 0.314 19 5 yes 0.526 0 20
1 107 HIS QB 26 no 100.0 98.7 2.728 2.762 0.035 7 0 no 0.265 0 0
1 108 VAL QG 6 no 100.0 96.5 4.011 4.157 0.146 18 0 no 0.387 0 0
1 112 LEU QB 25 no 100.0 97.6 1.611 1.651 0.040 7 0 no 0.303 0 0
1 114 GLU QB 67 no 100.0 0.0 0.000 0.100 0.100 2 0 no 0.285 0 0
1 118 ASP QB 66 no 100.0 100.0 1.407 1.407 0.000 2 0 no 0.018 0 0
1 120 GLU QB 42 no 100.0 99.9 2.641 2.643 0.002 5 0 no 0.103 0 0
1 121 VAL QG 7 no 100.0 100.0 16.686 16.691 0.005 18 1 no 0.127 0 0
1 122 ASP QB 55 no 100.0 100.0 2.482 2.482 0.000 3 0 no 0.053 0 0
1 124 MET QB 36 no 100.0 100.0 1.342 1.342 0.000 6 0 no 0.031 0 0
1 125 ILE QG 32 no 100.0 99.8 0.790 0.791 0.002 7 1 no 0.077 0 0
1 127 GLU QB 65 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.138 0 0
1 129 ASP QB 64 no 0.0 0.0 0.000 0.026 0.026 2 0 no 0.205 0 0
1 130 ILE QG 47 no 100.0 92.0 0.030 0.032 0.003 4 0 no 0.201 0 0
1 131 ASP QB 54 no 100.0 85.3 0.211 0.248 0.037 3 0 no 0.222 0 0
1 132 GLY QA 83 no 92.0 92.0 0.061 0.067 0.005 1 0 no 0.083 0 0
1 134 GLY QA 46 no 100.0 0.0 0.000 0.026 0.026 4 0 no 0.379 0 0
1 135 GLN QG 63 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.254 0 0
1 136 VAL QG 14 no 100.0 99.6 11.838 11.882 0.044 10 4 no 0.244 0 0
1 137 ASN QB 62 no 92.0 78.6 0.231 0.294 0.063 2 0 no 0.407 0 0
1 142 VAL QG 8 no 100.0 99.7 4.566 4.579 0.014 14 0 no 0.187 0 0
1 145 MET QG 61 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.207 0 0
1 148 LYS QB 82 no 100.0 99.9 0.793 0.794 0.000 1 0 no 0.062 0 0
stop_
save_
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