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 |
|
|
559584 |
4aka   |
17405 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4aka
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.284
_Stereo_assign_list.Total_e_high_states 526.822
_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 CYS QB 100 no 100.0 100.0 1.929 1.930 0.001 5 2 no 0.101 0 0
1 9 LEU QB 41 no 100.0 100.0 2.314 2.314 0.001 18 9 no 0.061 0 0
1 9 LEU QD 9 no 100.0 100.0 20.179 20.180 0.001 37 14 no 0.035 0 0
1 10 GLN QB 63 no 100.0 99.9 2.930 2.933 0.004 13 4 no 0.078 0 0
1 10 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 10 GLN QG 57 no 100.0 99.7 1.976 1.983 0.007 13 1 no 0.112 0 0
1 11 LEU QB 23 no 100.0 100.0 5.941 5.942 0.001 22 9 no 0.048 0 0
1 11 LEU QD 5 no 100.0 100.0 33.788 33.796 0.008 50 23 no 0.085 0 0
1 12 TYR QB 19 no 100.0 99.9 5.386 5.391 0.004 23 5 no 0.093 0 0
1 13 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 14 GLU QB 61 no 100.0 100.0 6.733 6.734 0.001 13 3 no 0.052 0 0
1 14 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLU QG 125 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 18 ARG QB 96 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.192 0 0
1 18 ARG QD 111 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.122 0 0
1 18 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 19 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
1 20 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 21 TYR QB 66 no 100.0 100.0 3.385 3.385 0.000 12 1 no 0.034 0 0
1 22 ILE QG 74 no 100.0 100.0 6.694 6.694 0.000 11 1 no 0.047 0 0
1 23 GLU QB 76 no 100.0 100.0 0.251 0.251 0.000 11 2 no 0.003 0 0
1 23 GLU QG 73 no 100.0 99.9 2.067 2.069 0.001 11 0 no 0.062 0 0
1 24 VAL QG 6 no 100.0 100.0 34.640 34.647 0.007 48 14 no 0.166 0 0
1 25 TYR QB 65 no 100.0 99.9 2.021 2.022 0.001 12 1 no 0.043 0 0
1 26 LYS QB 89 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.183 0 0
1 26 LYS QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 26 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 VAL QG 8 no 100.0 100.0 19.975 19.980 0.005 37 7 no 0.080 0 0
1 29 GLY QA 58 no 100.0 99.9 2.689 2.690 0.002 13 2 no 0.064 0 0
1 31 LEU QB 24 no 100.0 100.0 8.175 8.177 0.001 21 5 no 0.066 0 0
1 31 LEU QD 1 no 100.0 100.0 25.947 25.950 0.003 58 18 no 0.060 0 0
1 32 SER QB 107 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.074 0 0
1 33 PRO QB 114 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.068 0 0
1 34 PRO QB 47 no 100.0 100.0 5.392 5.392 0.000 16 6 no 0.018 0 0
1 34 PRO QD 84 no 100.0 99.9 1.784 1.785 0.001 10 2 no 0.049 0 0
1 34 PRO QG 127 no 100.0 99.9 0.411 0.411 0.000 1 0 no 0.033 0 0
1 35 TRP QB 39 no 100.0 99.9 3.021 3.024 0.004 18 6 no 0.073 0 0
1 37 PRO QB 31 no 100.0 100.0 0.887 0.888 0.000 20 9 no 0.049 0 0
1 37 PRO QD 36 no 100.0 99.6 0.986 0.990 0.004 19 6 no 0.073 0 0
1 37 PRO QG 70 no 100.0 100.0 2.009 2.009 0.000 12 4 no 0.021 0 0
1 38 GLY QA 45 no 100.0 100.0 2.355 2.355 0.000 16 4 no 0.034 0 0
1 39 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 VAL QG 2 no 100.0 100.0 29.959 29.960 0.001 55 23 no 0.043 0 0
1 41 CYS QB 85 no 100.0 100.0 0.674 0.675 0.000 9 3 no 0.028 0 0
1 42 VAL QG 4 no 100.0 100.0 37.904 37.905 0.001 50 23 no 0.050 0 0
1 43 PRO QB 94 no 95.0 99.9 1.001 1.003 0.001 7 1 no 0.153 0 0
1 43 PRO QD 53 no 100.0 100.0 3.087 3.088 0.001 15 9 no 0.101 0 0
1 43 PRO QG 80 no 100.0 99.9 1.631 1.632 0.001 11 5 no 0.053 0 0
1 44 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.030 0 0
1 45 VAL QG 10 no 100.0 100.0 18.108 18.111 0.002 37 15 no 0.120 0 0
1 46 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.037 0 0
1 49 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 51 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ARG QB 98 no 100.0 100.0 3.867 3.868 0.000 6 4 no 0.050 0 0
1 52 ARG QD 72 no 100.0 0.0 0.000 0.003 0.003 12 6 no 0.096 0 0
1 52 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 PRO QB 69 no 100.0 99.3 1.393 1.403 0.010 12 3 no 0.137 0 0
1 53 PRO QD 26 no 100.0 99.7 1.088 1.091 0.003 21 12 no 0.096 0 0
1 53 PRO QG 79 no 100.0 99.9 1.883 1.884 0.001 11 5 no 0.065 0 0
1 54 TYR QB 32 no 100.0 100.0 2.405 2.405 0.000 20 10 no 0.037 0 0
1 55 TRP QB 21 no 100.0 99.9 3.486 3.490 0.003 23 9 no 0.075 0 0
1 56 TYR QB 25 no 100.0 99.9 6.798 6.801 0.004 21 6 no 0.091 0 0
1 57 LEU QB 16 no 100.0 100.0 5.903 5.904 0.001 26 7 no 0.040 0 0
1 57 LEU QD 3 no 100.0 100.0 26.901 26.905 0.004 54 15 no 0.065 0 0
1 58 PHE QB 43 no 100.0 100.0 1.201 1.202 0.000 17 0 no 0.023 0 0
1 59 ASP QB 44 no 100.0 99.8 2.523 2.528 0.005 17 6 no 0.137 0 0
1 60 ASN QB 40 no 100.0 99.9 2.949 2.952 0.003 18 8 no 0.092 0 0
1 60 ASN QD 99 no 100.0 99.5 1.883 1.892 0.009 6 5 no 0.123 0 0
1 61 VAL QG 12 no 100.0 100.0 25.486 25.493 0.007 30 13 no 0.118 0 0
1 62 ASN QB 62 no 100.0 99.7 1.874 1.878 0.005 13 4 no 0.118 0 0
1 62 ASN QD 81 no 100.0 99.7 0.491 0.492 0.001 11 6 no 0.076 0 0
1 63 TYR QB 78 no 100.0 99.7 0.383 0.384 0.001 11 4 no 0.069 0 0
1 65 GLY QA 52 no 100.0 100.0 2.868 2.868 0.000 15 6 no 0.015 0 0
1 66 ARG QB 30 no 100.0 100.0 5.760 5.761 0.000 20 9 no 0.028 0 0
1 66 ARG QD 55 no 100.0 99.8 1.268 1.270 0.002 14 5 no 0.134 0 0
1 66 ARG QG 83 no 100.0 99.9 1.272 1.273 0.001 10 1 no 0.048 0 0
1 67 ILE QG 34 no 100.0 100.0 1.453 1.453 0.000 19 1 no 0.000 0 0
1 69 GLY QA 27 no 100.0 100.0 2.726 2.727 0.000 20 2 no 0.043 0 0
1 70 LEU QB 33 no 100.0 100.0 3.964 3.965 0.000 20 12 no 0.043 0 0
1 70 LEU QD 11 no 100.0 100.0 31.014 31.018 0.004 36 13 no 0.063 0 0
1 71 GLY QA 64 no 100.0 99.7 0.689 0.691 0.002 13 5 no 0.058 0 0
1 72 HIS QB 48 no 100.0 100.0 2.744 2.744 0.000 16 8 no 0.053 0 0
1 73 GLY QA 51 no 100.0 100.0 1.656 1.657 0.001 15 5 no 0.050 0 0
1 75 CYS QB 60 no 100.0 99.8 2.356 2.361 0.005 13 3 no 0.111 0 0
1 76 ILE QG 29 no 100.0 99.8 2.540 2.545 0.004 20 6 no 0.088 0 0
1 77 ASP QB 92 no 100.0 100.0 1.134 1.135 0.000 7 0 no 0.082 0 0
1 78 ASP QB 38 no 100.0 99.8 1.006 1.008 0.002 18 4 no 0.091 0 0
1 79 PHE QB 22 no 100.0 100.0 2.479 2.479 0.000 22 4 no 0.013 0 0
1 81 LYS QB 75 no 100.0 100.0 0.904 0.904 0.000 11 2 no 0.014 0 0
1 81 LYS QG 67 no 100.0 100.0 1.312 1.312 0.000 12 2 no 0.048 0 0
1 82 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 84 PHE QB 93 no 100.0 100.0 1.370 1.370 0.000 7 1 no 0.022 0 0
1 85 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLY QA 28 no 100.0 100.0 0.311 0.311 0.000 20 5 no 0.010 0 0
1 87 ILE QG 18 no 100.0 99.9 3.102 3.106 0.004 24 6 no 0.086 0 0
1 88 SER QB 14 no 100.0 94.1 0.920 0.978 0.057 27 8 no 0.251 0 0
1 89 SER QB 54 no 100.0 0.0 0.000 0.002 0.002 14 2 no 0.104 0 0
1 90 ILE QG 13 no 100.0 99.9 4.598 4.601 0.003 28 9 no 0.061 0 0
1 91 LYS QB 15 no 100.0 100.0 1.091 1.091 0.000 27 10 no 0.037 0 0
1 91 LYS QD 46 no 100.0 99.2 0.753 0.759 0.006 16 6 no 0.122 0 0
1 91 LYS QE 42 no 100.0 99.0 0.637 0.644 0.007 18 11 no 0.120 0 0
1 91 LYS QG 59 no 100.0 100.0 0.955 0.955 0.000 13 3 no 0.036 0 0
1 92 ARG QB 35 no 100.0 100.0 0.414 0.414 0.000 19 4 no 0.036 0 0
1 92 ARG QD 68 no 100.0 100.0 1.765 1.766 0.001 12 3 no 0.082 0 0
1 92 ARG QG 50 no 100.0 99.9 2.146 2.148 0.001 15 0 no 0.068 0 0
1 93 CYS QB 17 no 100.0 100.0 4.927 4.927 0.001 25 9 no 0.038 0 0
1 94 ILE QG 20 no 100.0 98.0 0.177 0.180 0.004 23 6 no 0.073 0 0
1 95 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.023 0 0
1 95 GLN QE 49 no 100.0 99.9 3.817 3.819 0.002 16 11 no 0.064 0 0
1 95 GLN QG 37 no 100.0 100.0 1.551 1.552 0.001 19 10 no 0.059 0 0
1 97 LYS QB 95 no 100.0 99.5 1.050 1.055 0.005 6 0 no 0.109 0 0
1 99 GLY QA 56 no 100.0 99.7 0.371 0.372 0.001 14 9 no 0.103 0 0
1 100 LYS QB 120 no 100.0 100.0 1.539 1.539 0.000 2 0 no 0.019 0 0
1 100 LYS QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QG 82 no 100.0 99.7 1.139 1.142 0.003 10 0 no 0.157 0 0
1 101 VAL QG 7 no 100.0 100.0 36.111 36.120 0.008 44 17 no 0.115 0 0
1 102 GLU QB 77 no 100.0 100.0 1.257 1.257 0.000 11 4 no 0.000 0 0
1 102 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 CYS QB 91 no 100.0 98.9 0.600 0.607 0.006 8 6 no 0.124 0 0
1 104 ILE QG 86 no 100.0 100.0 2.045 2.046 0.000 8 0 no 0.039 0 0
1 105 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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