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 |
|
|
629713 |
6fdp   |
34223 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fdp
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 2
_Stereo_assign_list.Deassign_percentage 1.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.334
_Stereo_assign_list.Total_e_high_states 491.350
_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 MET QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QE 94 no 100.0 99.9 1.375 1.376 0.001 7 0 no 0.061 0 0
1 7 ILE QG 88 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.047 0 0
1 8 SER QB 109 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.043 0 0
1 9 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 9 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 10 LYS QE 100 no 100.0 99.9 2.528 2.532 0.004 7 2 no 0.074 0 0
1 10 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 ASP QB 48 no 85.0 99.1 0.304 0.307 0.003 12 1 no 0.070 0 0
1 12 ARG QD 77 no 100.0 99.8 1.872 1.875 0.003 9 1 no 0.070 0 0
1 13 GLY QA 28 no 100.0 99.9 2.630 2.634 0.004 16 4 no 0.090 0 0
1 14 ASN QB 57 no 100.0 97.7 1.907 1.952 0.045 11 1 no 0.418 0 0
1 14 ASN QD 9 no 100.0 92.6 4.426 4.777 0.351 25 9 yes 0.862 0 12
1 16 PHE QB 24 no 100.0 100.0 1.806 1.806 0.000 17 4 no 0.000 0 0
1 17 PHE QB 47 no 100.0 100.0 1.117 1.117 0.000 12 1 no 0.000 0 0
1 18 LYS QD 142 no 100.0 0.0 0.000 0.436 0.436 2 0 yes 1.150 3 9
1 18 LYS QE 126 no 0.0 0.0 0.000 0.139 0.139 4 0 no 0.955 0 4
1 18 LYS QG 19 no 100.0 99.9 2.262 2.265 0.003 18 1 no 0.144 0 0
1 20 GLY QA 108 no 100.0 99.8 0.209 0.210 0.000 6 0 no 0.032 0 0
1 21 LYS QB 97 no 100.0 100.0 2.473 2.473 0.000 7 1 no 0.008 0 0
1 22 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 23 GLU QB 125 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 23 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 24 ARG QB 41 no 100.0 100.0 4.058 4.058 0.000 14 3 no 0.016 0 0
1 24 ARG QD 110 no 100.0 100.0 0.897 0.897 0.000 6 1 no 0.037 0 0
1 26 ILE QG 87 no 100.0 100.0 2.189 2.189 0.000 8 0 no 0.000 0 0
1 27 GLU QB 72 no 100.0 100.0 1.612 1.612 0.001 9 0 no 0.041 0 0
1 27 GLU QG 64 no 100.0 99.9 1.055 1.056 0.001 10 0 no 0.054 0 0
1 28 CYS QB 16 no 100.0 100.0 2.570 2.571 0.001 20 3 no 0.046 0 0
1 29 TYR QB 43 no 100.0 99.8 0.555 0.556 0.001 13 1 no 0.039 0 0
1 31 ARG QB 60 no 100.0 100.0 0.798 0.798 0.000 11 3 no 0.000 0 0
1 31 ARG QD 91 no 100.0 99.8 0.700 0.701 0.002 8 2 no 0.064 0 0
1 31 ARG QG 107 no 100.0 100.0 1.903 1.903 0.000 6 0 no 0.013 0 0
1 32 GLY QA 11 no 100.0 100.0 1.124 1.124 0.000 23 9 no 0.017 0 0
1 36 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 37 GLY QA 40 no 100.0 100.0 2.970 2.971 0.001 14 2 no 0.032 0 0
1 39 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 39 ASN QD 35 no 100.0 100.0 3.094 3.095 0.002 15 6 no 0.057 0 0
1 41 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 41 LEU QD 3 no 100.0 98.9 17.725 17.918 0.192 38 14 no 0.672 0 2
1 42 LEU QB 26 no 100.0 100.0 4.744 4.744 0.000 17 7 no 0.029 0 0
1 42 LEU QD 2 no 100.0 100.0 30.361 30.370 0.009 40 15 no 0.081 0 0
1 43 PRO QB 55 no 100.0 99.9 4.865 4.869 0.004 11 0 no 0.054 0 0
1 43 PRO QD 17 no 100.0 99.9 3.095 3.099 0.004 19 6 no 0.081 0 0
1 45 ASN QB 76 no 100.0 100.0 1.256 1.256 0.001 9 1 no 0.053 0 0
1 45 ASN QD 21 no 100.0 99.9 0.343 0.343 0.000 18 7 no 0.021 0 0
1 46 ARG QB 38 no 100.0 100.0 2.904 2.905 0.000 14 0 no 0.025 0 0
1 46 ARG QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QG 106 no 100.0 100.0 0.459 0.459 0.000 6 0 no 0.000 0 0
1 48 MET QB 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 50 TYR QB 33 no 100.0 100.0 2.342 2.342 0.000 15 0 no 0.000 0 0
1 51 LEU QB 31 no 100.0 100.0 2.602 2.602 0.000 16 6 no 0.029 0 0
1 51 LEU QD 4 no 100.0 100.0 24.996 25.001 0.005 37 9 no 0.071 0 0
1 52 LYS QB 56 no 100.0 100.0 2.165 2.165 0.001 11 1 no 0.042 0 0
1 52 LYS QD 75 no 100.0 99.9 3.685 3.687 0.002 9 1 no 0.059 0 0
1 53 ILE QG 23 no 100.0 100.0 1.202 1.202 0.000 17 0 no 0.024 0 0
1 54 GLN QB 81 no 100.0 99.7 1.173 1.176 0.003 9 4 no 0.089 0 0
1 54 GLN QE 61 no 100.0 100.0 1.445 1.445 0.001 11 5 no 0.059 0 0
1 54 GLN QG 74 no 100.0 100.0 3.232 3.233 0.001 9 1 no 0.076 0 0
1 55 LYS QB 105 no 100.0 100.0 1.251 1.251 0.000 6 0 no 0.030 0 0
1 56 TYR QB 20 no 100.0 99.8 1.796 1.799 0.003 18 5 no 0.070 0 0
1 57 GLU QB 89 no 100.0 99.8 0.309 0.309 0.001 8 2 no 0.046 0 0
1 57 GLU QG 69 no 100.0 99.9 0.926 0.927 0.001 10 4 no 0.039 0 0
1 58 GLU QB 114 no 100.0 100.0 1.031 1.031 0.000 5 0 no 0.006 0 0
1 60 GLU QB 115 no 100.0 99.8 0.195 0.196 0.000 5 1 no 0.039 0 0
1 60 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 61 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASP QB 32 no 100.0 100.0 2.369 2.369 0.000 15 0 no 0.019 0 0
1 63 CYS QB 13 no 100.0 100.0 6.754 6.754 0.000 21 1 no 0.023 0 0
1 65 GLN QE 15 no 100.0 100.0 4.551 4.552 0.001 21 9 no 0.046 0 0
1 65 GLN QG 18 no 100.0 99.9 2.349 2.350 0.002 19 7 no 0.048 0 0
1 67 ILE QG 34 no 100.0 99.9 0.775 0.776 0.001 15 1 no 0.045 0 0
1 68 LEU QB 46 no 100.0 99.9 5.070 5.075 0.004 13 5 no 0.065 0 0
1 68 LEU QD 99 no 100.0 100.0 4.287 4.287 0.000 7 2 no 0.000 0 0
1 69 LEU QB 39 no 100.0 100.0 0.359 0.359 0.000 14 2 no 0.000 0 0
1 69 LEU QD 6 no 100.0 100.0 26.717 26.729 0.012 36 12 no 0.094 0 0
1 70 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 GLY QA 63 no 100.0 99.9 1.373 1.374 0.001 10 0 no 0.054 0 0
1 72 SER QB 80 no 100.0 99.9 1.303 1.304 0.001 9 4 no 0.051 0 0
1 73 TYR QB 71 no 100.0 99.9 0.114 0.114 0.000 9 0 no 0.018 0 0
1 74 SER QB 22 no 100.0 100.0 4.373 4.374 0.001 18 9 no 0.037 0 0
1 75 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LYS QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PHE QB 59 no 100.0 100.0 1.372 1.372 0.000 11 3 no 0.000 0 0
1 79 ARG QB 73 no 100.0 100.0 2.854 2.854 0.000 9 1 no 0.038 0 0
1 79 ARG QD 66 no 100.0 99.7 1.701 1.706 0.005 10 1 no 0.071 0 0
1 79 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ARG QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLY QA 70 no 100.0 100.0 2.149 2.150 0.000 9 0 no 0.035 0 0
1 84 ARG QB 121 no 100.0 100.0 2.013 2.013 0.000 4 0 no 0.039 0 0
1 84 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ARG QG 83 no 100.0 96.3 0.419 0.435 0.016 8 0 no 0.147 0 0
1 86 PHE QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LEU QB 58 no 100.0 100.0 2.162 2.162 0.000 11 3 no 0.008 0 0
1 87 LEU QD 7 no 100.0 100.0 12.652 12.655 0.003 35 12 no 0.055 0 0
1 88 GLY QA 101 no 100.0 99.9 0.414 0.414 0.000 7 3 no 0.030 0 0
1 90 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 90 LEU QD 10 no 100.0 100.0 29.308 29.312 0.004 24 6 no 0.077 0 0
1 91 ASN QB 52 no 100.0 99.9 2.229 2.230 0.001 12 4 no 0.070 0 0
1 91 ASN QD 79 no 100.0 100.0 1.614 1.614 0.000 9 4 no 0.045 0 0
1 92 GLU QB 104 no 100.0 99.8 0.707 0.708 0.001 6 0 no 0.046 0 0
1 92 GLU QG 103 no 100.0 99.9 1.503 1.503 0.001 6 0 no 0.060 0 0
1 94 LYS QB 96 no 100.0 100.0 1.500 1.500 0.000 7 1 no 0.012 0 0
1 94 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLN QB 92 no 100.0 100.0 0.851 0.851 0.000 8 4 no 0.001 0 0
1 95 GLN QE 42 no 100.0 99.9 1.648 1.649 0.002 14 8 no 0.070 0 0
1 95 GLN QG 51 no 100.0 99.9 2.439 2.441 0.001 12 4 no 0.070 0 0
1 96 ASP QB 54 no 100.0 100.0 2.752 2.752 0.000 11 0 no 0.000 0 0
1 97 PHE QB 14 no 100.0 100.0 2.372 2.373 0.000 21 6 no 0.034 0 0
1 98 GLU QB 95 no 100.0 100.0 3.001 3.001 0.000 7 1 no 0.028 0 0
1 98 GLU QG 98 no 100.0 100.0 1.170 1.170 0.000 7 2 no 0.007 0 0
1 100 VAL QG 1 no 100.0 100.0 60.589 60.589 0.000 50 12 no 0.029 0 0
1 101 LEU QB 78 no 100.0 100.0 0.713 0.713 0.000 9 3 no 0.021 0 0
1 101 LEU QD 12 no 100.0 100.0 28.994 28.994 0.001 22 8 no 0.031 0 0
1 102 LEU QB 44 no 100.0 100.0 5.837 5.837 0.000 13 3 no 0.029 0 0
1 102 LEU QD 50 no 100.0 100.0 7.167 7.168 0.001 12 3 no 0.034 0 0
1 103 LEU QB 68 no 100.0 100.0 0.178 0.178 0.000 10 4 no 0.000 0 0
1 103 LEU QD 5 no 100.0 100.0 17.548 17.549 0.001 37 11 no 0.041 0 0
1 104 GLU QB 30 no 100.0 99.9 1.200 1.201 0.001 16 6 no 0.035 0 0
1 104 GLU QG 82 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.089 0 0
1 105 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
1 107 ASN QB 25 no 100.0 100.0 1.394 1.394 0.000 17 5 no 0.028 0 0
1 107 ASN QD 36 no 100.0 99.6 1.573 1.579 0.006 15 7 no 0.076 0 0
1 108 LYS QG 102 no 100.0 100.0 1.878 1.879 0.000 6 0 no 0.037 0 0
1 109 GLN QE 49 no 100.0 99.8 1.670 1.673 0.003 12 3 no 0.083 0 0
1 109 GLN QG 27 no 100.0 100.0 3.480 3.481 0.001 16 4 no 0.058 0 0
1 111 VAL QG 37 no 100.0 100.0 19.207 19.208 0.001 14 0 no 0.050 0 0
1 113 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 GLU QG 62 no 100.0 99.8 3.052 3.059 0.007 10 0 no 0.112 0 0
1 114 LEU QB 29 no 100.0 99.9 3.681 3.684 0.003 16 6 no 0.077 0 0
1 114 LEU QD 8 no 100.0 100.0 17.504 17.505 0.001 31 12 no 0.047 0 0
1 116 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ILE QG 53 no 100.0 99.9 3.893 3.897 0.004 11 0 no 0.079 0 0
1 118 LYS QB 130 no 100.0 100.0 0.339 0.339 0.000 3 0 no 0.019 0 0
1 120 LYS QB 132 no 100.0 100.0 0.739 0.739 0.000 2 0 no 0.000 0 0
2 1 ASP QB 118 no 5.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
2 4 ARG QB 131 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0
2 5 MET QB 67 no 100.0 100.0 7.526 7.529 0.003 10 4 no 0.063 0 0
2 5 MET QG 45 no 100.0 99.9 4.097 4.099 0.003 13 4 no 0.071 0 0
2 6 GLU QG 117 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
2 7 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
2 9 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.024 0 0
stop_
save_
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