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 |
|
|
554801 |
2lpe   |
17045 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lpe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 0.371
_Stereo_assign_list.Total_e_high_states 124.429
_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 11 VAL QG 15 no 100.0 99.8 7.280 7.291 0.011 16 0 no 0.229 0 0
1 15 LEU QB 17 no 100.0 99.4 1.883 1.894 0.011 16 3 no 0.248 0 0
1 15 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 GLN QE 88 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.112 0 0
1 17 GLN QB 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 17 GLN QE 38 no 70.0 92.5 0.192 0.207 0.015 11 1 no 0.248 0 0
1 20 GLN QB 87 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.087 0 0
1 20 GLN QE 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 22 GLN QB 36 no 100.0 99.8 0.631 0.632 0.001 12 4 no 0.074 0 0
1 22 GLN QE 35 no 100.0 0.0 0.000 0.016 0.016 12 4 no 0.174 0 0
1 24 LEU QB 27 no 100.0 99.2 1.071 1.079 0.008 13 1 no 0.124 0 0
1 24 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 26 ASP QB 45 no 100.0 99.1 1.535 1.549 0.014 10 0 no 0.121 0 0
1 30 GLY QA 73 no 100.0 100.0 0.482 0.482 0.000 6 0 no 0.000 0 0
1 31 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QB 26 no 100.0 99.8 3.564 3.572 0.007 13 0 no 0.107 0 0
1 41 VAL QG 64 no 100.0 99.9 0.609 0.610 0.001 7 4 no 0.078 0 0
1 44 ASP QB 60 no 90.0 91.8 0.060 0.065 0.005 8 0 no 0.094 0 0
1 45 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 47 GLN QE 20 no 100.0 99.6 0.567 0.569 0.002 15 4 no 0.078 0 0
1 48 GLN QE 108 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.071 0 0
1 51 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 16 no 100.0 99.9 3.779 3.781 0.002 16 2 no 0.069 0 0
1 53 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 54 GLU QB 53 no 100.0 99.8 1.697 1.699 0.003 9 0 no 0.079 0 0
1 54 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 56 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 57 LEU QB 44 no 100.0 100.0 2.220 2.220 0.000 10 0 no 0.000 0 0
1 58 VAL QG 22 no 0.0 0.0 0.000 0.006 0.006 14 4 no 0.166 0 0
1 60 TYR QB 8 no 100.0 99.8 3.155 3.160 0.005 20 1 no 0.083 0 0
1 62 CYS QB 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 LYS QB 72 no 100.0 100.0 0.742 0.742 0.000 6 0 no 0.000 0 0
1 63 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 64 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QE 30 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.144 0 0
1 66 GLN QB 32 no 100.0 99.6 3.785 3.799 0.014 12 2 no 0.142 0 0
1 66 GLN QE 62 no 100.0 100.0 0.496 0.496 0.000 8 5 no 0.026 0 0
1 66 GLN QG 12 no 100.0 99.9 1.359 1.361 0.001 18 5 no 0.060 0 0
1 67 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QB 58 no 100.0 99.8 2.439 2.443 0.004 8 0 no 0.110 0 0
1 71 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 75 ASP QB 81 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.272 0 0
1 76 ARG QB 40 no 100.0 99.6 1.053 1.057 0.004 11 4 no 0.143 0 0
1 79 GLU QB 25 no 100.0 99.9 0.780 0.781 0.001 13 0 no 0.089 0 0
1 80 LEU QB 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 81 ASN QB 39 no 100.0 100.0 3.089 3.090 0.000 11 2 no 0.035 0 0
1 81 ASN QD 37 no 100.0 0.0 0.000 0.004 0.004 12 6 no 0.079 0 0
1 83 TYR QB 47 no 100.0 99.9 3.266 3.269 0.004 10 2 no 0.076 0 0
1 84 PRO QB 18 no 100.0 100.0 4.753 4.754 0.001 15 1 no 0.054 0 0
1 84 PRO QD 10 no 100.0 99.5 2.924 2.939 0.014 19 4 no 0.148 0 0
1 84 PRO QG 33 no 100.0 99.1 0.922 0.930 0.008 12 3 no 0.111 0 0
1 85 ARG QB 21 no 100.0 100.0 1.856 1.857 0.001 14 1 no 0.054 0 0
1 85 ARG QG 56 no 100.0 99.9 0.671 0.672 0.001 8 0 no 0.048 0 0
1 86 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 TRP QB 2 no 100.0 100.0 4.764 4.764 0.000 29 7 no 0.009 0 0
1 90 LEU QB 9 no 100.0 99.6 1.755 1.763 0.008 19 3 no 0.102 0 0
1 90 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.056 0 0
1 91 TYR QB 14 no 100.0 100.0 3.185 3.186 0.001 17 0 no 0.062 0 0
1 92 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PHE QB 52 no 100.0 99.9 1.862 1.863 0.001 9 0 no 0.052 0 0
1 94 ASN QB 100 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.090 0 0
1 94 ASN QD 43 no 100.0 99.5 0.838 0.842 0.004 10 0 no 0.080 0 0
1 95 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QB 55 no 100.0 100.0 3.227 3.227 0.000 8 0 no 0.047 0 0
1 97 PRO QB 42 no 100.0 99.4 1.524 1.533 0.009 10 0 no 0.092 0 0
1 97 PRO QG 99 no 100.0 100.0 0.731 0.731 0.000 2 0 no 0.000 0 0
1 99 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 101 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 102 GLU QB 46 no 100.0 99.8 1.194 1.196 0.002 10 2 no 0.083 0 0
1 102 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 103 ILE QG 3 no 100.0 99.8 3.012 3.017 0.005 26 2 no 0.119 0 0
1 104 PRO QB 54 no 100.0 100.0 3.703 3.703 0.000 9 1 no 0.031 0 0
1 104 PRO QD 11 no 100.0 99.9 3.059 3.062 0.003 19 6 no 0.062 0 0
1 104 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 13 no 100.0 99.9 4.269 4.274 0.005 18 7 no 0.076 0 0
1 107 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 109 LEU QB 7 no 100.0 99.5 2.517 2.529 0.011 22 7 no 0.166 0 0
1 109 LEU QD 1 no 100.0 0.0 0.000 0.008 0.008 38 16 no 0.120 0 0
1 112 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LEU QB 51 no 100.0 98.5 0.968 0.983 0.015 9 0 no 0.167 0 0
1 114 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 MET QB 50 no 100.0 99.8 2.854 2.859 0.006 9 0 no 0.097 0 0
1 115 MET QG 5 no 100.0 100.0 4.688 4.689 0.001 22 0 no 0.060 0 0
1 116 ASP QB 69 no 90.0 0.0 0.000 0.003 0.003 6 0 no 0.097 0 0
1 117 GLU QB 76 no 100.0 100.0 1.050 1.050 0.000 5 0 no 0.004 0 0
1 117 GLU QG 41 no 100.0 99.0 0.511 0.516 0.005 10 0 no 0.143 0 0
1 122 GLU QG 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 123 MET QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 123 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 124 LEU QB 29 no 100.0 99.4 0.437 0.440 0.003 13 4 no 0.100 0 0
1 125 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 TRP QB 4 no 100.0 100.0 8.769 8.773 0.004 25 4 no 0.078 0 0
1 128 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 GLU QB 91 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.094 0 0
1 133 GLU QB 24 no 100.0 99.3 1.809 1.821 0.012 13 0 no 0.146 0 0
1 133 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 CYS QB 61 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.093 0 0
1 136 ARG QB 67 no 100.0 99.3 0.410 0.413 0.003 6 0 no 0.085 0 0
1 137 LEU QB 66 no 100.0 100.0 0.673 0.673 0.000 6 0 no 0.000 0 0
1 137 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 138 GLN QE 6 no 100.0 99.8 3.445 3.451 0.006 22 5 no 0.097 0 0
1 138 GLN QG 19 no 100.0 99.4 2.309 2.323 0.014 15 3 no 0.122 0 0
1 139 GLN QE 63 no 100.0 100.0 1.521 1.521 0.000 7 0 no 0.042 0 0
1 141 LEU QB 23 no 100.0 99.6 1.733 1.740 0.007 13 0 no 0.129 0 0
1 143 CYS QB 28 no 100.0 99.7 0.385 0.386 0.001 13 4 no 0.057 0 0
1 144 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 144 LEU QD 74 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.141 0 0
1 146 LYS QB 77 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.150 0 0
1 147 VAL QG 34 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.107 0 0
1 149 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.025 0 0
stop_
save_
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