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 |
|
|
539390 |
2lqi   |
18315 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 3.7
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 5.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 42.717
_Stereo_assign_list.Total_e_high_states 374.943
_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 2 VAL QG 96 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.171 0 0
1 4 LYS QB 39 no 100.0 99.6 1.088 1.093 0.004 15 0 no 0.099 0 0
1 4 LYS QD 82 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.093 0 0
1 4 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 5 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 6 TRP QB 48 no 100.0 99.9 1.384 1.386 0.002 14 2 no 0.060 0 0
1 7 HIS QB 136 no 100.0 100.0 1.122 1.122 0.000 1 0 no 0.015 0 0
1 8 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 9 HIS QB 57 no 100.0 99.3 0.616 0.620 0.005 13 4 no 0.096 0 0
1 10 VAL QG 3 no 75.0 1.4 0.044 3.125 3.081 31 16 yes 1.966 13 20
1 12 GLN QB 61 no 100.0 99.9 0.548 0.549 0.001 12 1 no 0.056 0 0
1 12 GLN QE 75 no 100.0 99.9 1.796 1.798 0.002 9 1 no 0.140 0 0
1 13 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 18 no 100.0 99.2 0.974 0.982 0.008 22 4 no 0.114 0 0
1 14 LEU QD 4 no 100.0 99.8 4.919 4.930 0.012 30 12 no 0.149 0 0
1 15 ARG QB 51 no 100.0 99.8 4.077 4.084 0.007 14 4 no 0.086 0 0
1 15 ARG QD 70 yes 100.0 47.6 0.247 0.519 0.272 11 3 yes 1.578 3 3
1 16 SER QB 69 no 100.0 0.0 0.000 0.005 0.005 11 2 no 0.086 0 0
1 17 HIS QB 21 no 100.0 99.9 4.511 4.515 0.003 22 6 no 0.078 0 0
1 18 LEU QB 22 no 100.0 100.0 2.493 2.493 0.000 22 9 no 0.068 0 0
1 18 LEU QD 7 no 85.0 96.0 0.622 0.648 0.026 29 13 no 0.211 0 0
1 19 VAL QG 2 no 100.0 99.8 18.695 18.728 0.033 52 16 no 0.173 0 0
1 20 HIS QB 47 no 100.0 100.0 1.940 1.940 0.000 14 2 no 0.019 0 0
1 21 LYS QB 43 no 100.0 100.0 1.296 1.296 0.000 14 0 no 0.014 0 0
1 21 LYS QG 37 no 100.0 99.6 1.869 1.876 0.007 16 6 no 0.111 0 0
1 22 LEU QB 24 no 100.0 99.9 1.173 1.174 0.001 20 4 no 0.053 0 0
1 22 LEU QD 12 no 5.0 41.8 0.020 0.047 0.028 25 10 no 0.200 0 0
1 23 VAL QG 31 no 60.0 91.0 0.042 0.046 0.004 17 2 no 0.097 0 0
1 24 GLN QE 95 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.132 0 0
1 24 GLN QG 101 no 100.0 100.0 0.840 0.841 0.000 5 1 no 0.075 0 0
1 27 PHE QB 5 no 100.0 98.0 1.961 2.000 0.040 30 13 no 0.253 0 0
1 28 PRO QB 94 no 100.0 99.3 0.979 0.986 0.007 6 0 no 0.269 0 0
1 28 PRO QG 102 no 100.0 99.7 0.842 0.844 0.003 5 2 no 0.117 0 0
1 30 PRO QB 115 no 100.0 100.0 0.226 0.226 0.000 4 0 no 0.039 0 0
1 30 PRO QG 63 no 100.0 100.0 1.563 1.564 0.001 12 2 no 0.074 0 0
1 31 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.037 0 0
1 32 PRO QB 71 no 100.0 99.4 1.293 1.301 0.007 10 1 no 0.098 0 0
1 32 PRO QG 80 no 100.0 100.0 3.891 3.892 0.000 8 0 no 0.039 0 0
1 35 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 35 LEU QD 41 no 100.0 62.4 0.004 0.006 0.002 15 5 no 0.124 0 0
1 36 LYS QB 93 no 95.0 99.9 0.625 0.626 0.001 6 0 no 0.050 0 0
1 36 LYS QG 60 no 100.0 99.5 0.946 0.950 0.005 12 1 no 0.157 0 0
1 40 MET QB 44 no 100.0 99.9 1.719 1.720 0.001 14 1 no 0.062 0 0
1 40 MET QG 20 no 100.0 99.7 5.753 5.770 0.017 22 5 no 0.238 0 0
1 41 GLU QG 92 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.221 0 0
1 42 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 ASN QD 50 no 100.0 99.8 2.759 2.766 0.007 14 3 no 0.142 0 0
1 43 LEU QB 8 no 100.0 99.4 1.036 1.042 0.006 27 7 no 0.142 0 0
1 43 LEU QD 36 no 0.0 0.0 0.000 0.005 0.005 16 6 no 0.152 0 0
1 44 VAL QG 42 no 80.0 99.2 0.149 0.150 0.001 15 9 no 0.087 0 0
1 46 TYR QB 78 no 100.0 100.0 2.294 2.295 0.001 9 4 no 0.062 0 0
1 46 TYR QD 49 yes 95.0 94.8 12.389 13.068 0.679 14 3 yes 2.006 6 7
1 46 TYR QE 73 no 95.0 79.3 0.058 0.073 0.015 10 3 no 0.374 0 0
1 48 LYS QD 62 no 100.0 100.0 7.877 7.880 0.004 12 2 no 0.091 0 0
1 48 LYS QE 35 no 100.0 99.9 1.962 1.963 0.001 16 6 no 0.072 0 0
1 48 LYS QG 30 no 100.0 100.0 1.252 1.253 0.000 18 9 no 0.045 0 0
1 49 LYS QB 45 no 100.0 97.8 2.984 3.053 0.068 14 2 no 0.289 0 0
1 49 LYS QD 67 no 100.0 100.0 2.479 2.479 0.001 12 6 no 0.062 0 0
1 49 LYS QG 40 no 100.0 99.9 3.623 3.628 0.005 15 1 no 0.096 0 0
1 50 VAL QG 16 no 100.0 98.0 7.553 7.705 0.152 23 9 no 0.215 0 0
1 51 GLU QB 29 no 100.0 100.0 1.522 1.522 0.000 18 8 no 0.030 0 0
1 51 GLU QG 74 no 100.0 0.0 0.000 0.019 0.019 10 4 no 0.173 0 0
1 52 GLY QA 66 no 100.0 99.8 1.561 1.565 0.003 12 6 no 0.098 0 0
1 53 ASP QB 19 no 100.0 99.9 3.777 3.782 0.005 22 5 no 0.098 0 0
1 54 MET QB 23 no 100.0 99.2 1.551 1.564 0.013 21 5 no 0.147 0 0
1 54 MET QG 6 no 100.0 99.8 4.244 4.253 0.008 29 12 no 0.106 0 0
1 55 TYR QB 38 no 100.0 98.8 1.100 1.113 0.013 16 7 no 0.307 0 0
1 55 TYR QD 87 no 85.0 84.2 5.712 6.782 1.070 8 3 yes 1.436 6 10
1 55 TYR QE 77 no 85.0 82.0 11.784 14.371 2.587 9 4 yes 3.687 5 9
1 56 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 56 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.072 0 0
1 57 SER QB 56 no 100.0 99.8 2.336 2.339 0.004 13 3 no 0.098 0 0
1 59 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ASN QD 112 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 61 ARG QB 28 no 100.0 95.0 0.645 0.678 0.034 18 5 no 0.347 0 0
1 61 ARG QD 59 no 100.0 0.0 0.000 8.634 8.634 13 13 no 0.210 0 0
1 61 ARG QG 9 no 100.0 65.7 9.462 14.409 4.947 27 9 no 0.096 0 0
1 63 GLU QG 14 no 100.0 99.7 2.054 2.060 0.006 24 4 no 0.123 0 0
1 64 TYR QB 25 no 100.0 100.0 1.132 1.132 0.000 19 1 no 0.013 0 0
1 64 TYR QD 27 yes 75.0 66.1 32.290 48.867 16.577 19 7 yes 4.263 38 52
1 65 TYR QB 17 no 100.0 38.9 2.565 6.600 4.035 22 3 yes 2.253 5 10
1 65 TYR QD 85 yes 100.0 100.0 16.583 16.583 0.000 8 2 no 0.000 0 0
1 65 TYR QE 98 yes 100.0 99.9 12.464 12.475 0.011 6 2 no 0.142 0 0
1 66 HIS QB 118 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.119 0 0
1 67 LEU QB 76 no 100.0 100.0 1.175 1.175 0.000 9 4 no 0.033 0 0
1 67 LEU QD 10 no 100.0 97.6 0.322 0.329 0.008 27 11 no 0.106 0 0
1 68 LEU QB 11 no 100.0 99.6 2.598 2.609 0.011 25 9 no 0.130 0 0
1 68 LEU QD 1 no 100.0 99.9 24.193 24.208 0.016 54 22 no 0.147 0 0
1 70 GLU QG 64 no 100.0 99.6 2.780 2.791 0.010 12 3 no 0.170 0 0
1 71 LYS QG 131 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.048 0 0
1 73 TYR QB 32 no 100.0 98.8 0.397 0.402 0.005 16 4 no 0.185 0 0
1 73 TYR QD 72 no 100.0 100.0 27.918 27.924 0.006 10 2 no 0.097 0 0
1 73 TYR QE 122 no 55.0 100.0 0.218 0.218 0.000 3 2 no 0.000 0 0
1 74 LYS QB 54 no 100.0 100.0 0.826 0.826 0.000 13 2 no 0.047 0 0
1 74 LYS QG 26 no 100.0 98.3 0.396 0.403 0.007 19 3 no 0.106 0 0
1 76 GLN QB 15 no 100.0 99.7 4.730 4.743 0.014 23 7 no 0.152 0 0
1 76 GLN QE 53 no 100.0 99.9 2.556 2.559 0.003 13 2 no 0.105 0 0
1 76 GLN QG 13 no 100.0 99.7 1.916 1.921 0.005 24 2 no 0.099 0 0
1 77 LYS QB 65 no 100.0 99.8 0.552 0.553 0.001 12 4 no 0.083 0 0
1 77 LYS QD 89 no 100.0 99.7 4.432 4.448 0.015 8 4 no 0.158 0 0
1 77 LYS QE 119 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.114 0 0
1 77 LYS QG 33 no 100.0 99.9 4.879 4.885 0.006 16 5 no 0.091 0 0
1 78 GLU QB 52 no 100.0 99.9 4.073 4.077 0.004 14 5 no 0.117 0 0
1 78 GLU QG 130 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 79 LEU QB 58 no 100.0 100.0 2.269 2.269 0.000 13 6 no 0.030 0 0
1 79 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 80 GLU QG 111 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.156 0 0
1 81 GLU QG 84 no 100.0 99.8 0.056 0.056 0.000 8 1 no 0.034 0 0
1 82 LYS QG 68 no 100.0 99.9 1.787 1.789 0.003 11 2 no 0.117 0 0
1 83 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ARG QB 83 no 100.0 99.7 1.986 1.991 0.005 8 1 no 0.181 0 0
1 86 ARG QG 91 no 80.0 98.4 0.144 0.146 0.002 7 1 no 0.127 0 0
1 87 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
2 6 TYR QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 ASN QD 128 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.272 0 0
2 9 GLN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 GLN QE 126 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.105 0 0
2 11 LEU QD 120 no 25.0 100.0 0.108 0.108 0.000 3 0 no 0.000 0 0
2 14 LEU QB 90 no 100.0 99.9 1.626 1.628 0.002 7 0 no 0.122 0 0
2 14 LEU QD 117 no 100.0 99.8 9.226 9.245 0.019 4 2 no 0.253 0 0
2 15 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 LEU QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 LEU QD 55 no 60.0 99.5 0.296 0.297 0.002 13 3 no 0.079 0 0
2 37 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 38 GLU QB 121 no 65.0 99.7 0.480 0.481 0.002 3 1 no 0.131 0 0
2 41 MET QG 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 42 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 46 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 46 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 49 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 49 LEU QD 88 no 50.0 97.8 0.027 0.028 0.001 8 4 no 0.111 0 0
2 50 MET QB 97 no 100.0 99.3 2.944 2.965 0.021 6 1 no 0.233 0 0
2 50 MET QG 103 no 10.0 78.0 0.001 0.001 0.000 4 0 no 0.041 0 0
stop_
save_
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