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 |
|
|
541500 |
2llx   |
18092 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2llx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.523
_Stereo_assign_list.Total_e_high_states 213.902
_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 1 MET QB 141 no 60.0 99.5 0.101 0.101 0.000 2 0 no 0.099 0 0
1 4 ASP QB 121 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.077 0 0
1 5 PRO QB 130 no 100.0 100.0 0.140 0.140 0.000 4 0 no 0.000 0 0
1 5 PRO QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 SER QB 112 no 100.0 46.9 0.001 0.002 0.001 6 0 no 0.063 0 0
1 9 ASP QB 111 no 5.0 18.6 0.000 0.000 0.000 6 0 no 0.027 0 0
1 11 ASN QB 6 no 100.0 100.0 2.698 2.699 0.001 20 4 no 0.037 0 0
1 11 ASN QD 39 no 100.0 100.0 0.825 0.825 0.000 12 4 no 0.000 0 0
1 12 VAL QG 52 no 100.0 100.0 2.226 2.226 0.000 10 0 no 0.000 0 0
1 13 GLU QB 132 no 100.0 100.0 0.002 0.002 0.000 4 2 no 0.000 0 0
1 13 GLU QG 87 no 100.0 100.0 1.392 1.392 0.000 8 2 no 0.009 0 0
1 15 TRP QB 12 no 100.0 48.9 0.470 0.962 0.492 17 0 yes 0.667 0 20
1 16 LYS QB 110 no 100.0 99.6 0.107 0.108 0.000 6 0 no 0.068 0 0
1 17 ILE QG 120 no 100.0 100.0 0.498 0.498 0.000 5 0 no 0.000 0 0
1 18 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 18 LYS QE 139 no 60.0 100.0 0.083 0.083 0.000 2 0 no 0.002 0 0
1 19 LYS QD 119 no 90.0 100.0 0.350 0.350 0.000 5 0 no 0.011 0 0
1 19 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 19 LYS QG 118 no 20.0 99.1 0.023 0.023 0.000 5 0 no 0.027 0 0
1 20 LEU QB 108 no 100.0 92.2 0.000 0.000 0.000 6 0 no 0.041 0 0
1 21 ILE QG 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 LEU QB 133 no 100.0 100.0 0.148 0.148 0.000 3 0 no 0.000 0 0
1 24 LEU QD 3 no 100.0 100.0 4.219 4.219 0.000 23 1 no 0.014 0 0
1 25 GLU QB 96 no 100.0 99.9 0.560 0.561 0.001 7 0 no 0.042 0 0
1 25 GLU QG 117 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.027 0 0
1 28 ARG QD 82 no 100.0 100.0 0.781 0.781 0.000 8 0 no 0.008 0 0
1 29 GLY QA 43 no 100.0 100.0 0.346 0.346 0.000 11 1 no 0.023 0 0
1 30 ASN QB 91 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 30 ASN QD 41 no 0.0 0.0 0.000 0.000 0.000 12 6 no 0.018 0 0
1 31 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 MET QB 11 no 100.0 99.7 1.348 1.351 0.004 17 0 no 0.082 0 0
1 34 MET QG 116 no 100.0 100.0 0.092 0.092 0.000 5 0 no 0.000 0 0
1 35 ILE QG 33 no 100.0 100.0 2.584 2.584 0.000 12 0 no 0.030 0 0
1 37 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 37 LEU QD 4 no 100.0 100.0 16.223 16.224 0.002 23 6 no 0.049 0 0
1 38 ILE QG 142 no 90.0 100.0 0.015 0.015 0.000 1 0 no 0.000 0 0
1 39 ILE QG 107 no 100.0 100.0 1.044 1.044 0.000 6 0 no 0.004 0 0
1 40 PRO QD 24 no 100.0 100.0 4.716 4.716 0.000 14 0 no 0.020 0 0
1 41 PRO QB 81 no 100.0 100.0 0.901 0.901 0.000 8 0 no 0.011 0 0
1 41 PRO QD 80 no 100.0 100.0 1.791 1.791 0.000 8 0 no 0.011 0 0
1 43 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLN QB 53 no 100.0 100.0 0.000 0.000 0.000 10 1 no 0.022 0 0
1 44 GLN QE 131 no 40.0 100.0 0.166 0.166 0.000 4 1 no 0.003 0 0
1 47 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.006 0 0
1 47 ARG QD 30 no 75.0 100.0 0.037 0.037 0.000 13 8 no 0.006 0 0
1 47 ARG QG 23 no 100.0 100.0 0.318 0.318 0.000 15 6 no 0.003 0 0
1 48 VAL QG 32 no 70.0 51.0 0.000 0.001 0.000 12 0 no 0.027 0 0
1 51 MET QG 79 no 100.0 99.7 0.201 0.201 0.001 8 0 no 0.040 0 0
1 52 LEU QB 61 no 10.0 25.3 0.000 0.000 0.000 9 0 no 0.013 0 0
1 52 LEU QD 31 no 100.0 100.0 2.377 2.377 0.000 12 0 no 0.042 0 0
1 54 ASP QB 60 no 100.0 99.1 0.032 0.032 0.000 9 0 no 0.028 0 0
1 55 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 56 PHE QB 10 no 100.0 100.0 0.000 0.000 0.000 17 0 no 0.002 0 0
1 57 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 60 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 61 ASN QB 46 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.042 0 0
1 61 ASN QD 38 no 100.0 100.0 2.413 2.413 0.000 12 4 no 0.003 0 0
1 63 LYS QG 138 no 25.0 99.7 0.003 0.003 0.000 2 0 no 0.014 0 0
1 64 SER QB 73 no 30.0 97.7 0.013 0.013 0.000 9 4 no 0.034 0 0
1 65 ARG QB 106 no 100.0 100.0 0.984 0.984 0.000 6 0 no 0.049 0 0
1 65 ARG QG 137 no 95.0 100.0 0.652 0.652 0.000 2 0 no 0.013 0 0
1 66 VAL QG 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ASN QB 18 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.034 0 0
1 67 ASN QD 90 no 25.0 100.0 0.012 0.012 0.000 8 4 no 0.001 0 0
1 68 ARG QB 136 no 80.0 99.8 0.243 0.243 0.000 2 0 no 0.061 0 0
1 68 ARG QD 45 no 15.0 95.9 0.017 0.017 0.001 11 2 no 0.050 0 0
1 69 LEU QB 94 no 20.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 70 SER QB 86 no 100.0 100.0 0.854 0.854 0.000 8 2 no 0.022 0 0
1 71 VAL QG 19 no 100.0 100.0 18.117 18.117 0.000 15 2 no 0.022 0 0
1 72 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 72 LEU QD 2 no 100.0 100.0 17.372 17.372 0.000 25 4 no 0.025 0 0
1 73 GLY QA 51 no 100.0 100.0 1.011 1.011 0.000 10 0 no 0.017 0 0
1 77 SER QB 67 no 100.0 100.0 0.139 0.139 0.000 9 3 no 0.001 0 0
1 78 VAL QG 14 no 100.0 100.0 11.662 11.662 0.000 16 3 no 0.015 0 0
1 79 GLN QB 72 no 100.0 100.0 0.387 0.387 0.000 9 4 no 0.016 0 0
1 79 GLN QE 71 no 100.0 100.0 1.105 1.105 0.000 9 4 no 0.040 0 0
1 80 GLN QB 93 no 100.0 100.0 1.515 1.515 0.000 7 0 no 0.000 0 0
1 80 GLN QE 122 no 5.0 100.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 80 GLN QG 37 no 55.0 100.0 0.077 0.077 0.000 12 4 no 0.001 0 0
1 81 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 ARG QG 114 no 5.0 11.4 0.000 0.004 0.004 5 0 no 0.094 0 0
1 82 LEU QB 62 no 100.0 100.0 0.176 0.176 0.000 9 1 no 0.006 0 0
1 82 LEU QD 20 no 100.0 100.0 5.813 5.813 0.000 15 3 no 0.015 0 0
1 84 LEU QB 66 no 100.0 100.0 0.742 0.742 0.000 9 3 no 0.011 0 0
1 84 LEU QD 25 no 100.0 100.0 2.885 2.885 0.001 14 3 no 0.091 0 0
1 86 ASN QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QB 44 no 100.0 100.0 0.047 0.047 0.000 11 2 no 0.006 0 0
1 87 LYS QG 85 no 85.0 100.0 0.065 0.065 0.000 8 2 no 0.000 0 0
1 88 VAL QG 8 no 100.0 100.0 14.470 14.470 0.000 19 2 no 0.028 0 0
1 89 PRO QB 70 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.021 0 0
1 89 PRO QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 PRO QB 103 no 100.0 100.0 0.385 0.385 0.000 6 0 no 0.016 0 0
1 90 PRO QD 88 no 100.0 100.0 1.281 1.281 0.000 8 3 no 0.003 0 0
1 91 ASN QB 36 no 100.0 99.9 1.042 1.044 0.002 12 4 no 0.045 0 0
1 91 ASN QD 22 no 100.0 100.0 2.278 2.279 0.001 15 5 no 0.033 0 0
1 92 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 93 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 93 LEU QD 1 no 100.0 100.0 13.281 13.282 0.001 31 9 no 0.037 0 0
1 94 VAL QG 7 no 100.0 100.0 16.119 16.120 0.001 20 6 no 0.046 0 0
1 95 VAL QG 15 no 100.0 100.0 2.107 2.107 0.000 16 4 no 0.000 0 0
1 96 TYR QB 42 no 60.0 100.0 0.003 0.003 0.000 11 0 no 0.000 0 0
1 97 CYS QB 35 no 0.0 0.0 0.000 0.001 0.001 12 2 no 0.032 0 0
1 98 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 101 VAL QG 21 no 100.0 100.0 17.692 17.692 0.000 15 5 no 0.023 0 0
1 104 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.001 0 0
1 105 GLY QA 84 no 100.0 100.0 0.216 0.216 0.000 8 2 no 0.000 0 0
1 106 LYS QB 50 no 100.0 100.0 0.664 0.664 0.000 10 0 no 0.007 0 0
1 107 GLU QB 98 no 90.0 100.0 0.013 0.013 0.000 7 2 no 0.000 0 0
1 107 GLU QG 64 no 40.0 100.0 0.086 0.086 0.000 9 2 no 0.000 0 0
1 108 LYS QB 29 no 100.0 100.0 0.813 0.813 0.000 13 4 no 0.013 0 0
1 108 LYS QG 113 no 95.0 100.0 0.440 0.440 0.000 6 4 no 0.000 0 0
1 109 LYS QB 83 no 100.0 99.8 0.253 0.253 0.001 8 2 no 0.050 0 0
1 110 VAL QG 13 no 100.0 100.0 7.847 7.847 0.000 16 0 no 0.010 0 0
1 111 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 111 ASN QD 9 no 100.0 100.0 0.600 0.600 0.000 19 9 no 0.029 0 0
1 112 ILE QG 58 no 100.0 100.0 0.589 0.589 0.000 9 0 no 0.000 0 0
1 113 ASP QB 55 no 100.0 100.0 0.036 0.036 0.000 10 3 no 0.000 0 0
1 114 PHE QB 77 no 100.0 100.0 0.041 0.041 0.000 8 0 no 0.000 0 0
1 116 PRO QB 34 no 100.0 99.9 1.031 1.032 0.001 12 2 no 0.035 0 0
1 116 PRO QG 134 no 25.0 100.0 0.001 0.001 0.000 3 1 no 0.000 0 0
1 117 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 118 LYS QB 75 no 100.0 100.0 0.060 0.060 0.000 8 0 no 0.000 0 0
1 119 PRO QB 74 no 100.0 100.0 1.159 1.159 0.000 8 0 no 0.036 0 0
1 120 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 121 ASN QD 89 no 10.0 100.0 0.001 0.001 0.000 8 4 no 0.000 0 0
1 124 LEU QB 63 no 100.0 100.0 0.001 0.001 0.000 9 2 no 0.080 0 0
1 124 LEU QD 27 no 100.0 100.0 3.711 3.712 0.001 13 2 no 0.080 0 0
1 125 TYR QB 26 no 75.0 100.0 0.057 0.057 0.000 13 2 no 0.013 0 0
1 126 LEU QB 97 no 65.0 100.0 0.029 0.029 0.000 7 2 no 0.000 0 0
1 126 LEU QD 17 no 50.0 99.9 0.909 0.910 0.001 16 6 no 0.051 0 0
1 127 CYS QB 92 no 80.0 100.0 0.152 0.152 0.000 7 0 no 0.000 0 0
1 128 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 129 ASN QB 28 no 95.0 100.0 0.480 0.480 0.000 13 4 no 0.015 0 0
1 129 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.011 0 0
1 130 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 PHE QB 48 no 85.0 100.0 0.094 0.094 0.000 10 0 no 0.009 0 0
1 132 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.024 0 0
1 136 LEU QB 54 no 95.0 99.4 0.008 0.008 0.000 10 3 no 0.017 0 0
1 136 LEU QD 5 no 100.0 100.0 11.033 11.034 0.001 23 7 no 0.036 0 0
1 139 LEU QB 123 no 80.0 98.5 0.007 0.007 0.000 4 0 no 0.046 0 0
1 139 LEU QD 47 no 100.0 99.9 1.270 1.271 0.001 10 0 no 0.094 0 0
1 140 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
stop_
save_
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