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 |
|
|
469536 |
2afd   |
6751 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2afd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 14.0
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 16.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 37.197
_Stereo_assign_list.Total_e_high_states 290.511
_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 3 HIS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QB 118 yes 80.0 73.5 0.508 0.691 0.183 3 0 yes 1.137 3 3
1 4 MET QG 117 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 LYS QB 114 no 70.0 69.1 0.443 0.641 0.198 4 0 yes 1.511 3 13
1 5 LYS QG 108 no 65.0 29.2 0.033 0.111 0.079 5 0 no 0.697 0 4
1 7 ILE QG 94 yes 100.0 99.4 0.943 0.949 0.006 7 0 no 0.114 0 0
1 8 GLN QB 82 no 100.0 99.6 1.344 1.349 0.005 9 4 no 0.087 0 0
1 8 GLN QE 99 no 100.0 99.5 1.725 1.734 0.009 7 2 no 0.107 0 0
1 9 PRO QB 59 no 100.0 99.2 0.748 0.754 0.006 12 5 no 0.088 0 0
1 9 PRO QD 41 no 100.0 99.7 1.589 1.594 0.005 14 4 no 0.094 0 0
1 9 PRO QG 116 no 100.0 99.7 0.767 0.770 0.003 4 1 no 0.071 0 0
1 11 SER QB 62 no 45.0 15.8 0.194 1.230 1.035 11 2 no 0.687 0 21
1 12 VAL QG 5 no 100.0 76.0 1.982 2.608 0.626 28 9 yes 1.261 5 13
1 13 GLU QB 87 no 90.0 45.2 0.005 0.011 0.006 8 2 no 0.130 0 0
1 13 GLU QG 102 yes 75.0 93.6 0.916 0.978 0.062 7 3 no 0.599 0 3
1 15 ILE QG 12 no 100.0 99.8 3.561 3.567 0.006 23 4 no 0.084 0 0
1 16 GLN QB 31 no 100.0 100.0 4.138 4.138 0.001 16 4 no 0.053 0 0
1 16 GLN QE 35 no 100.0 53.2 0.655 1.230 0.575 16 10 no 0.078 0 0
1 16 GLN QG 66 no 100.0 99.7 1.844 1.849 0.005 11 3 no 0.000 0 0
1 18 TRP QB 18 no 75.0 11.6 0.002 0.017 0.015 19 1 no 0.153 0 0
1 19 LEU QB 15 no 100.0 99.8 2.922 2.929 0.006 22 5 no 0.084 0 0
1 19 LEU QD 3 no 100.0 99.9 16.980 16.991 0.011 32 7 no 0.119 0 0
1 20 ILE QG 72 no 100.0 99.7 1.897 1.903 0.006 10 1 no 0.086 0 0
1 21 ASP QB 61 no 100.0 99.5 1.871 1.880 0.008 11 2 no 0.087 0 0
1 22 GLN QB 98 no 100.0 100.0 0.004 0.004 0.000 7 2 no 0.074 0 0
1 22 GLN QE 45 yes 75.0 52.8 0.367 0.696 0.329 14 10 yes 1.040 2 4
1 22 GLN QG 65 yes 90.0 99.7 0.156 0.156 0.000 11 3 no 0.095 0 0
1 23 PHE QB 14 no 100.0 90.1 2.696 2.992 0.296 22 3 no 0.113 0 0
1 25 GLN QB 95 no 100.0 97.1 0.526 0.542 0.016 7 1 no 0.103 0 0
1 25 GLN QE 90 no 100.0 96.0 1.209 1.259 0.050 8 4 no 0.072 0 0
1 25 GLN QG 51 no 100.0 98.6 0.783 0.794 0.011 13 3 no 0.104 0 0
1 26 GLN QB 74 no 100.0 99.8 3.048 3.055 0.007 10 4 no 0.080 0 0
1 26 GLN QE 89 yes 95.0 87.0 0.707 0.813 0.105 8 4 yes 1.419 1 1
1 26 GLN QG 64 no 100.0 91.3 0.519 0.568 0.049 11 3 no 0.080 0 0
1 27 LEU QB 20 no 100.0 99.8 3.255 3.260 0.005 19 6 no 0.083 0 0
1 27 LEU QD 2 no 100.0 99.0 14.689 14.836 0.147 36 13 no 0.124 0 0
1 28 ASP QB 105 no 50.0 5.6 0.000 0.008 0.008 6 1 no 0.096 0 0
1 29 VAL QG 6 no 100.0 100.0 13.678 13.684 0.006 26 4 no 0.093 0 0
1 30 ASP QB 73 no 100.0 98.6 1.365 1.385 0.020 10 4 no 0.099 0 0
1 31 PRO QB 47 no 100.0 92.8 0.415 0.448 0.032 13 1 no 0.094 0 0
1 31 PRO QD 68 no 100.0 94.2 0.201 0.213 0.012 11 5 no 0.099 0 0
1 31 PRO QG 93 no 100.0 99.9 3.488 3.493 0.005 7 0 no 0.092 0 0
1 32 ASP QB 104 no 95.0 97.6 0.116 0.119 0.003 6 0 no 0.119 0 0
1 35 ASP QB 40 no 50.0 97.2 1.900 1.956 0.055 14 4 yes 1.626 9 20
1 36 MET QB 27 no 100.0 99.7 3.701 3.714 0.013 16 0 no 0.107 0 0
1 36 MET QG 24 no 100.0 73.9 2.381 3.221 0.841 18 2 yes 1.627 7 12
1 37 GLU QB 113 no 100.0 96.0 0.069 0.072 0.003 4 0 no 0.076 0 0
1 37 GLU QG 97 no 55.0 3.3 0.042 1.270 1.228 7 2 yes 1.017 2 12
1 38 GLU QB 63 no 75.0 53.2 0.087 0.163 0.076 11 3 no 0.075 0 0
1 38 GLU QG 50 yes 95.0 99.2 1.929 1.946 0.016 13 3 no 0.086 0 0
1 39 SER QB 39 yes 75.0 69.6 0.591 0.849 0.258 14 4 yes 1.206 2 5
1 40 PHE QB 53 yes 100.0 63.2 0.720 1.140 0.419 13 5 yes 1.511 1 4
1 41 ASP QB 112 no 70.0 10.3 0.000 0.001 0.001 4 0 no 0.071 0 0
1 42 ASN QD 58 no 15.0 3.0 0.000 0.007 0.007 12 5 no 0.175 0 0
1 43 TYR QB 101 yes 100.0 100.0 0.277 0.277 0.000 7 3 no 0.000 0 0
1 44 ASP QB 106 no 55.0 20.9 0.024 0.114 0.090 6 3 no 0.741 0 5
1 45 LEU QB 76 no 80.0 44.7 0.181 0.406 0.225 10 6 no 0.478 0 0
1 45 LEU QD 19 no 55.0 52.4 1.464 2.792 1.328 19 5 yes 1.849 11 19
1 46 ASN QB 110 yes 90.0 78.1 0.124 0.158 0.035 5 1 no 0.794 0 1
1 46 ASN QD 121 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.043 0 0
1 49 LYS QG 103 no 55.0 19.2 0.028 0.144 0.117 6 0 no 0.525 0 8
1 51 LEU QB 111 no 100.0 99.9 2.175 2.178 0.003 4 0 no 0.080 0 0
1 51 LEU QD 77 no 60.0 52.4 2.253 4.296 2.043 9 0 yes 2.557 22 25
1 52 ILE QG 92 yes 90.0 95.2 0.319 0.335 0.016 7 0 no 0.270 0 0
1 53 LEU QB 80 yes 100.0 94.4 4.833 5.120 0.287 9 3 no 0.203 0 0
1 53 LEU QD 4 yes 90.0 83.1 6.168 7.424 1.257 31 12 yes 1.611 7 14
1 54 LEU QB 67 no 100.0 99.2 0.635 0.641 0.005 11 4 no 0.084 0 0
1 54 LEU QD 16 no 100.0 99.9 5.689 5.697 0.008 21 7 no 0.089 0 0
1 55 GLY QA 120 no 100.0 99.3 0.917 0.923 0.006 2 1 no 0.086 0 0
1 56 ARG QB 30 no 100.0 99.9 5.163 5.167 0.004 16 4 no 0.069 0 0
1 56 ARG QD 22 yes 95.0 61.9 0.987 1.593 0.606 19 9 no 0.604 0 1
1 56 ARG QG 70 no 100.0 99.6 1.847 1.855 0.008 10 0 no 0.086 0 0
1 57 LEU QB 55 no 100.0 96.5 0.124 0.129 0.004 12 2 no 0.083 0 0
1 57 LEU QD 9 no 55.0 25.6 1.508 5.895 4.387 25 9 yes 1.497 20 59
1 58 GLU QB 107 no 100.0 98.7 0.510 0.516 0.007 5 0 no 0.090 0 0
1 58 GLU QG 11 no 100.0 99.5 3.897 3.916 0.020 24 10 no 0.101 0 0
1 59 LYS QG 85 no 70.0 55.0 0.771 1.402 0.631 8 0 yes 1.505 6 6
1 60 TRP QB 8 no 100.0 75.6 5.114 6.765 1.651 25 6 yes 1.725 17 18
1 61 LEU QB 38 no 100.0 99.9 1.778 1.780 0.002 15 6 no 0.068 0 0
1 61 LEU QD 1 no 100.0 98.0 5.873 5.993 0.119 52 24 no 0.575 0 3
1 62 GLY QA 96 no 100.0 99.9 2.454 2.456 0.002 7 2 no 0.072 0 0
1 63 LYS QB 88 no 100.0 100.0 0.053 0.053 0.000 8 3 no 0.000 0 0
1 63 LYS QD 79 no 100.0 99.8 3.196 3.202 0.007 9 3 no 0.084 0 0
1 63 LYS QE 44 no 70.0 70.9 0.080 0.113 0.033 14 6 no 0.363 0 0
1 63 LYS QG 54 no 100.0 99.8 2.925 2.931 0.005 13 7 no 0.086 0 0
1 64 GLU QG 84 no 70.0 88.2 0.066 0.075 0.009 8 0 no 0.361 0 0
1 65 LEU QB 75 no 100.0 99.9 2.726 2.730 0.003 10 6 no 0.076 0 0
1 65 LEU QD 34 no 100.0 99.9 5.525 5.532 0.007 16 7 no 0.099 0 0
1 66 ASN QB 23 no 100.0 71.8 4.046 5.639 1.592 19 12 no 0.424 0 0
1 66 ASN QD 83 no 50.0 6.5 0.009 0.144 0.135 9 5 no 0.555 0 1
1 67 PRO QB 115 no 100.0 98.8 1.093 1.106 0.014 4 1 no 0.109 0 0
1 67 PRO QD 69 no 100.0 82.2 2.701 3.284 0.583 11 6 no 0.345 0 0
1 67 PRO QG 109 no 100.0 86.2 3.158 3.662 0.505 5 1 no 0.010 0 0
1 68 VAL QG 13 no 60.0 62.0 6.312 10.179 3.867 23 13 yes 2.743 63 120
1 69 LEU QB 100 no 100.0 99.7 1.855 1.861 0.006 7 3 no 0.083 0 0
1 69 LEU QD 25 no 100.0 99.5 4.677 4.700 0.023 18 5 no 0.139 0 0
1 71 PHE QB 78 no 100.0 89.0 0.913 1.026 0.113 9 2 no 0.070 0 0
1 72 ASN QB 32 no 100.0 42.7 1.074 2.512 1.439 16 5 no 0.096 0 0
1 72 ASN QD 37 no 100.0 41.4 3.678 8.884 5.206 15 6 yes 1.125 6 11
1 73 TYR QB 43 no 100.0 98.2 3.049 3.104 0.055 14 6 no 0.095 0 0
1 74 PRO QB 71 no 85.0 73.3 0.549 0.749 0.200 10 1 no 0.079 0 0
1 74 PRO QD 49 no 95.0 98.9 0.471 0.476 0.005 13 3 no 0.143 0 0
1 74 PRO QG 91 no 50.0 35.9 0.022 0.060 0.038 7 0 no 0.422 0 0
1 76 ILE QG 46 no 55.0 47.7 0.006 0.013 0.007 13 1 no 0.138 0 0
1 78 GLN QB 33 no 100.0 100.0 0.950 0.950 0.000 16 7 no 0.062 0 0
1 78 GLN QE 60 no 100.0 99.5 0.377 0.378 0.002 12 6 no 0.090 0 0
1 79 LEU QB 28 no 80.0 83.3 0.047 0.056 0.009 16 3 no 0.233 0 0
1 79 LEU QD 10 yes 80.0 75.2 2.958 3.935 0.977 24 8 yes 1.812 7 19
1 81 LYS QG 57 no 100.0 98.5 1.626 1.652 0.026 12 4 no 0.103 0 0
1 82 ARG QB 29 yes 100.0 99.7 0.142 0.142 0.000 16 4 no 0.048 0 0
1 82 ARG QD 17 no 55.0 45.4 0.770 1.697 0.927 21 9 yes 1.404 7 48
1 82 ARG QG 86 no 40.0 44.0 0.442 1.003 0.561 8 1 no 0.783 0 9
1 83 LEU QB 48 no 100.0 99.7 0.719 0.721 0.002 13 2 no 0.087 0 0
1 83 LEU QD 26 no 100.0 100.0 7.029 7.029 0.000 17 8 no 0.000 0 0
1 85 GLU QB 52 no 100.0 91.0 3.492 3.837 0.346 13 4 no 0.104 0 0
1 85 GLU QG 81 no 90.0 55.2 0.868 1.571 0.703 9 4 no 0.507 0 1
1 86 LEU QB 36 no 100.0 99.8 0.547 0.548 0.001 15 3 no 0.069 0 0
1 86 LEU QD 42 no 100.0 99.6 4.161 4.176 0.015 14 6 no 0.114 0 0
1 87 TYR QB 21 no 100.0 99.6 3.158 3.171 0.013 19 8 no 0.094 0 0
1 88 LEU QB 56 no 100.0 99.2 2.096 2.112 0.016 12 3 no 0.094 0 0
1 88 LEU QD 7 no 100.0 99.9 16.927 16.937 0.009 25 6 no 0.111 0 0
stop_
save_
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