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 |
|
|
402664 |
1wfo   |
10076 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wfo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_Stereo_assign_list.Swap_count 39
_Stereo_assign_list.Swap_percentage 29.1
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 10.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 52.556
_Stereo_assign_list.Total_e_high_states 341.662
_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 8 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 ILE QG 109 no 50.0 31.8 0.153 0.482 0.328 4 0 yes 1.275 3 7
1 14 PRO QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 HIS QB 129 no 40.0 5.9 0.005 0.083 0.079 2 2 no 0.513 0 1
1 17 PRO QB 122 no 25.0 97.9 0.006 0.006 0.000 3 3 no 0.041 0 0
1 17 PRO QD 113 no 100.0 100.0 0.079 0.079 0.000 4 2 no 0.513 0 1
1 18 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QD 103 no 100.0 85.0 0.000 0.001 0.000 5 3 no 0.090 0 0
1 19 ILE QG 108 no 100.0 84.9 0.000 0.001 0.000 4 0 no 0.075 0 0
1 20 LEU QB 112 no 35.0 100.0 0.018 0.018 0.000 4 2 no 0.000 0 0
1 20 LEU QD 120 no 65.0 75.9 0.095 0.125 0.030 3 2 no 0.597 0 6
1 21 GLU QB 117 no 75.0 86.9 0.035 0.040 0.005 3 0 no 0.358 0 0
1 21 GLU QG 116 yes 90.0 89.0 0.135 0.152 0.017 3 0 no 0.485 0 0
1 22 ARG QB 80 no 85.0 58.9 0.013 0.023 0.009 6 0 no 0.415 0 0
1 24 LEU QB 73 no 65.0 95.4 0.086 0.090 0.004 7 3 no 0.260 0 0
1 24 LEU QD 67 no 70.0 75.2 0.435 0.579 0.144 8 3 no 0.749 0 5
1 25 ASP QB 107 no 25.0 10.7 0.000 0.002 0.001 4 0 no 0.157 0 0
1 26 ASP QB 111 no 20.0 14.9 0.000 0.000 0.000 4 2 no 0.071 0 0
1 27 VAL QG 7 no 100.0 97.8 26.828 27.435 0.608 26 9 no 0.084 0 0
1 28 PRO QB 48 yes 100.0 99.4 0.327 0.329 0.002 9 0 no 0.072 0 0
1 28 PRO QD 15 yes 100.0 99.7 0.493 0.494 0.002 17 3 no 0.056 0 0
1 28 PRO QG 38 no 100.0 99.6 0.048 0.048 0.000 10 0 no 0.047 0 0
1 29 GLY QA 91 no 100.0 100.0 0.256 0.256 0.000 6 6 no 0.000 0 0
1 30 PRO QB 106 no 100.0 100.0 0.455 0.455 0.000 4 0 no 0.023 0 0
1 30 PRO QD 34 no 100.0 99.0 2.397 2.420 0.023 11 10 no 0.347 0 0
1 31 PRO QB 37 yes 100.0 100.0 3.164 3.164 0.000 10 0 no 0.031 0 0
1 31 PRO QD 36 yes 100.0 100.0 0.648 0.648 0.000 10 0 no 0.000 0 0
1 31 PRO QG 47 no 100.0 100.0 2.615 2.615 0.000 9 0 no 0.040 0 0
1 32 MET QB 105 no 95.0 99.8 0.013 0.013 0.000 4 0 no 0.015 0 0
1 33 GLY QA 99 no 100.0 97.8 2.473 2.529 0.055 5 1 no 0.691 0 2
1 34 ILE QG 31 no 100.0 99.7 0.418 0.419 0.001 11 1 no 0.041 0 0
1 35 LEU QB 27 no 100.0 98.8 2.256 2.285 0.028 12 7 no 0.247 0 0
1 35 LEU QD 33 no 55.0 59.9 2.466 4.116 1.650 11 4 yes 1.547 18 18
1 36 PHE QB 90 no 100.0 34.1 0.470 1.378 0.908 6 5 no 0.000 0 0
1 37 PRO QB 115 yes 100.0 94.3 0.446 0.473 0.027 3 0 no 0.207 0 0
1 37 PRO QD 18 no 100.0 99.9 2.941 2.944 0.003 15 3 no 0.077 0 0
1 37 PRO QG 83 no 90.0 96.6 0.295 0.306 0.010 6 1 no 0.222 0 0
1 38 GLU QG 35 yes 100.0 99.5 0.159 0.160 0.001 10 0 no 0.054 0 0
1 39 VAL QG 10 no 65.0 37.4 4.938 13.186 8.248 25 8 yes 2.552 45 72
1 40 ARG QB 53 yes 95.0 94.6 0.292 0.308 0.017 9 3 no 0.116 0 0
1 40 ARG QD 87 yes 75.0 93.8 1.056 1.125 0.069 6 3 no 0.953 0 1
1 44 VAL QG 4 no 100.0 90.0 25.595 28.430 2.835 32 8 yes 1.319 16 16
1 45 ARG QB 66 yes 100.0 99.9 1.212 1.213 0.001 8 3 no 0.061 0 0
1 45 ARG QD 72 no 55.0 13.9 0.001 0.004 0.003 7 3 no 0.237 0 0
1 45 ARG QG 59 yes 100.0 93.8 0.834 0.889 0.055 8 1 no 0.020 0 0
1 46 LEU QB 22 yes 100.0 100.0 1.580 1.580 0.000 13 5 no 0.000 0 0
1 46 LEU QD 5 yes 100.0 100.0 21.220 21.223 0.003 32 9 no 0.092 0 0
1 47 ILE QG 65 no 100.0 98.9 0.671 0.679 0.008 8 3 no 0.113 0 0
1 48 TRP QB 58 no 100.0 99.9 0.117 0.117 0.000 8 1 no 0.024 0 0
1 49 GLN QB 79 no 100.0 100.0 0.046 0.046 0.000 6 0 no 0.278 0 0
1 49 GLN QE 119 no 95.0 94.0 0.050 0.054 0.003 3 1 no 0.691 0 2
1 50 PRO QB 89 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 50 PRO QG 132 no 100.0 96.6 0.253 0.262 0.009 1 0 no 0.105 0 0
1 51 PRO QB 97 yes 100.0 100.0 1.385 1.385 0.000 5 0 no 0.000 0 0
1 51 PRO QD 55 yes 100.0 100.0 0.426 0.426 0.000 9 4 no 0.027 0 0
1 51 PRO QG 131 no 100.0 100.0 0.025 0.025 0.000 1 0 no 0.000 0 0
1 54 PRO QB 104 no 95.0 96.6 0.026 0.027 0.001 4 0 no 0.136 0 0
1 54 PRO QD 30 no 100.0 99.9 3.774 3.776 0.002 11 0 no 0.052 0 0
1 54 PRO QG 96 yes 100.0 100.0 2.434 2.435 0.000 5 0 no 0.052 0 0
1 55 ASN QD 78 no 60.0 52.4 0.002 0.004 0.002 6 0 no 0.206 0 0
1 56 GLY QA 95 yes 100.0 100.0 0.341 0.341 0.000 5 0 no 0.001 0 0
1 57 ILE QG 77 no 100.0 96.6 0.064 0.067 0.002 6 0 no 0.160 0 0
1 58 ILE QG 70 yes 100.0 100.0 1.060 1.060 0.000 7 0 no 0.000 0 0
1 59 LEU QB 88 no 55.0 85.3 0.030 0.035 0.005 6 4 no 0.034 0 0
1 59 LEU QD 14 no 55.0 36.4 4.429 12.169 7.740 21 8 yes 2.341 51 74
1 61 TYR QB 54 yes 100.0 100.0 0.577 0.577 0.000 9 4 no 0.008 0 0
1 62 GLN QB 62 no 90.0 91.4 0.004 0.005 0.000 8 2 no 0.147 0 0
1 62 GLN QE 102 no 90.0 30.6 0.000 0.001 0.001 5 3 no 0.153 0 0
1 62 GLN QG 41 no 75.0 0.4 0.004 0.836 0.833 10 3 no 0.000 0 0
1 63 ILE QG 51 no 100.0 100.0 0.796 0.796 0.000 9 2 no 0.000 0 0
1 65 HIS QB 114 no 60.0 95.4 0.378 0.396 0.018 3 0 no 0.239 0 0
1 66 ARG QB 64 no 60.0 2.4 0.002 0.080 0.078 8 3 no 0.448 0 0
1 66 ARG QD 101 no 100.0 100.0 0.007 0.007 0.000 5 3 no 0.242 0 0
1 66 ARG QG 82 no 45.0 90.3 0.040 0.044 0.004 6 1 no 0.290 0 0
1 67 LEU QB 42 no 65.0 68.4 0.032 0.047 0.015 10 4 no 0.000 0 0
1 67 LEU QD 3 no 65.0 61.6 3.389 5.500 2.111 32 8 yes 1.639 18 30
1 68 ASN QB 20 yes 100.0 97.2 2.610 2.685 0.075 14 9 no 0.224 0 0
1 68 ASN QD 45 no 100.0 99.4 1.133 1.140 0.007 10 9 no 0.012 0 0
1 73 ASN QD 124 yes 90.0 99.5 0.709 0.713 0.004 2 0 no 0.254 0 0
1 77 VAL QG 11 no 50.0 1.2 0.131 10.926 10.795 24 6 yes 2.340 55 95
1 79 VAL QG 16 no 100.0 99.9 5.225 5.230 0.005 16 2 no 0.147 0 0
1 80 LEU QB 23 yes 100.0 92.0 2.171 2.359 0.188 13 6 no 0.058 0 0
1 80 LEU QD 2 no 100.0 100.0 15.685 15.688 0.003 35 11 no 0.058 0 0
1 82 PRO QB 69 no 100.0 100.0 0.086 0.086 0.000 7 0 no 0.006 0 0
1 82 PRO QD 29 no 95.0 100.0 0.004 0.004 0.000 11 0 no 0.003 0 0
1 82 PRO QG 94 yes 100.0 94.7 0.303 0.320 0.017 5 0 no 0.142 0 0
1 85 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 85 ARG QD 118 no 95.0 78.2 0.003 0.004 0.001 3 1 no 0.183 0 0
1 85 ARG QG 123 no 30.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 86 GLN QB 50 no 90.0 92.6 3.170 3.424 0.255 9 2 yes 1.239 2 4
1 86 GLN QE 134 no 25.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 86 GLN QG 40 no 85.0 84.3 0.153 0.181 0.029 10 2 no 0.397 0 0
1 87 TYR QB 19 no 100.0 99.8 0.179 0.179 0.000 15 6 no 0.057 0 0
1 91 GLY QA 130 no 75.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 92 LEU QB 63 yes 100.0 99.6 0.187 0.188 0.001 8 3 no 0.000 0 0
1 92 LEU QD 6 no 95.0 94.6 19.112 20.200 1.088 27 5 yes 2.462 4 13
1 93 LYS QG 26 yes 100.0 98.5 0.152 0.154 0.002 12 4 no 0.066 0 0
1 94 PRO QB 49 no 100.0 99.8 1.268 1.270 0.002 9 1 no 0.074 0 0
1 94 PRO QD 32 yes 100.0 99.9 0.966 0.966 0.001 11 4 no 0.093 0 0
1 94 PRO QG 76 no 100.0 99.2 0.879 0.887 0.007 6 0 no 0.093 0 0
1 95 GLU QB 127 no 65.0 20.6 0.001 0.003 0.002 2 1 no 0.000 0 0
1 95 GLU QG 85 no 45.0 26.4 0.182 0.690 0.507 6 2 yes 1.089 5 11
1 96 SER QB 21 no 85.0 60.8 0.651 1.072 0.421 13 5 no 0.801 0 4
1 97 VAL QG 9 no 80.0 75.4 14.803 19.637 4.835 26 11 yes 2.414 32 44
1 98 TYR QB 71 no 100.0 100.0 1.026 1.026 0.000 7 2 no 0.000 0 0
1 99 LEU QB 57 yes 100.0 99.9 0.330 0.330 0.000 9 6 no 0.062 0 0
1 99 LEU QD 8 no 95.0 82.3 10.584 12.861 2.277 26 11 yes 2.246 9 14
1 100 PHE QB 25 no 100.0 99.9 0.038 0.038 0.000 12 3 no 0.018 0 0
1 101 ARG QB 52 yes 100.0 86.7 0.278 0.320 0.042 9 3 no 0.066 0 0
1 101 ARG QD 75 yes 80.0 71.8 1.022 1.422 0.400 7 5 no 0.307 0 0
1 101 ARG QG 56 no 100.0 19.0 0.037 0.193 0.157 9 5 no 0.165 0 0
1 102 ILE QG 39 no 100.0 89.0 0.138 0.155 0.017 10 1 no 0.142 0 0
1 105 GLN QB 93 yes 100.0 99.8 0.134 0.134 0.000 5 0 no 0.048 0 0
1 105 GLN QE 98 yes 75.0 35.0 0.951 2.716 1.764 5 1 no 0.483 0 0
1 105 GLN QG 81 no 90.0 81.5 2.354 2.890 0.536 6 1 no 0.171 0 0
1 107 ARG QB 74 yes 100.0 50.9 0.457 0.898 0.442 7 5 no 0.340 0 0
1 107 ARG QD 121 no 60.0 42.3 0.003 0.008 0.005 3 3 no 0.340 0 0
1 107 ARG QG 28 no 100.0 99.7 1.032 1.035 0.003 11 0 no 0.136 0 0
1 108 LYS QB 61 no 20.0 100.0 0.002 0.002 0.000 8 2 no 0.000 0 0
1 109 GLY QA 110 yes 100.0 100.0 0.137 0.137 0.000 4 2 no 0.030 0 0
1 110 TRP QB 68 yes 100.0 100.0 1.137 1.137 0.000 7 0 no 0.000 0 0
1 112 GLU QB 44 no 50.0 86.6 0.019 0.022 0.003 10 6 no 0.347 0 0
1 112 GLU QG 60 yes 100.0 100.0 0.262 0.262 0.000 8 2 no 0.023 0 0
1 115 GLU QG 17 yes 95.0 90.6 0.108 0.120 0.011 16 7 no 0.389 0 0
1 117 LEU QB 43 no 100.0 59.6 2.004 3.364 1.359 10 5 no 0.212 0 0
1 117 LEU QD 12 no 100.0 100.0 27.131 27.132 0.001 24 10 no 0.084 0 0
1 118 VAL QG 1 yes 100.0 99.1 20.256 20.442 0.187 35 10 no 0.770 0 7
1 119 VAL QG 13 yes 100.0 97.4 21.323 21.897 0.574 21 1 no 0.200 0 0
1 122 GLU QB 86 no 15.0 21.8 0.023 0.105 0.082 6 3 no 0.440 0 0
1 122 GLU QG 24 yes 80.0 65.9 0.425 0.645 0.220 12 3 yes 1.127 3 3
1 123 LYS QB 92 no 70.0 79.1 0.653 0.826 0.173 5 0 yes 1.431 1 3
1 123 LYS QG 46 no 50.0 90.8 0.086 0.095 0.009 9 0 no 0.323 0 0
1 124 ARG QB 100 no 70.0 57.5 0.030 0.052 0.022 5 2 no 0.322 0 0
1 124 ARG QG 84 no 75.0 59.7 0.033 0.055 0.022 6 2 no 0.322 0 0
stop_
save_
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