NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
463612 |
2rmx   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rmx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_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 0.041
_Stereo_assign_list.Total_e_high_states 787.123
_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 TRP QB 23 no 100.0 100.0 1.620 1.620 0.000 23 6 no 0.000 0 0
1 9 TYR QB 104 no 100.0 100.0 0.803 0.803 0.000 6 0 no 0.003 0 0
1 10 HIS QB 80 no 100.0 100.0 0.568 0.568 0.000 11 4 no 0.000 0 0
1 11 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 MET QG 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 14 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 91 no 100.0 100.0 4.121 4.121 0.000 9 6 no 0.009 0 0
1 17 GLN QB 48 no 100.0 100.0 1.774 1.774 0.000 16 3 no 0.000 0 0
1 17 GLN QE 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QB 39 no 100.0 100.0 3.999 3.999 0.000 19 10 no 0.031 0 0
1 19 GLU QG 29 no 100.0 100.0 4.027 4.027 0.000 21 9 no 0.001 0 0
1 21 LEU QB 45 no 100.0 100.0 0.082 0.082 0.000 17 4 no 0.006 0 0
1 21 LEU QD 20 no 100.0 100.0 4.794 4.794 0.000 24 5 no 0.010 0 0
1 22 LEU QB 32 no 100.0 100.0 2.579 2.579 0.000 21 14 no 0.000 0 0
1 22 LEU QD 1 no 100.0 100.0 55.759 55.759 0.000 63 25 no 0.008 0 0
1 23 GLN QB 35 no 100.0 100.0 2.859 2.859 0.000 20 8 no 0.002 0 0
1 23 GLN QE 24 no 100.0 100.0 2.138 2.138 0.000 22 13 no 0.006 0 0
1 23 GLN QG 43 no 100.0 100.0 4.490 4.490 0.000 18 10 no 0.000 0 0
1 25 LYS QB 26 no 100.0 100.0 2.426 2.426 0.000 21 6 no 0.000 0 0
1 25 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QG 25 no 100.0 100.0 1.871 1.871 0.000 21 2 no 0.006 0 0
1 26 GLY QA 68 no 100.0 100.0 4.428 4.428 0.000 14 8 no 0.000 0 0
1 27 GLU QB 28 no 100.0 100.0 2.194 2.194 0.000 21 9 no 0.001 0 0
1 28 PRO QB 52 no 100.0 100.0 3.506 3.506 0.000 16 7 no 0.019 0 0
1 28 PRO QD 74 no 100.0 100.0 3.343 3.343 0.000 13 9 no 0.005 0 0
1 28 PRO QG 118 no 100.0 100.0 0.274 0.274 0.000 4 2 no 0.002 0 0
1 29 TRP QB 13 no 100.0 100.0 0.669 0.669 0.000 33 16 no 0.003 0 0
1 31 PHE QB 30 no 100.0 100.0 4.446 4.446 0.000 21 11 no 0.000 0 0
1 32 LEU QD 9 no 100.0 100.0 29.475 29.475 0.000 40 12 no 0.044 0 0
1 33 VAL QG 11 no 100.0 100.0 24.366 24.366 0.000 35 7 no 0.022 0 0
1 34 ARG QB 97 no 100.0 100.0 0.230 0.230 0.000 8 3 no 0.003 0 0
1 34 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 34 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 35 GLU QG 112 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.105 0 0
1 36 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 37 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 38 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QG 103 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 40 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PHE QB 55 no 100.0 100.0 1.200 1.200 0.000 16 9 no 0.000 0 0
1 44 VAL QG 33 no 100.0 100.0 14.469 14.469 0.000 20 4 no 0.016 0 0
1 45 LEU QD 17 no 100.0 100.0 12.686 12.686 0.000 26 9 no 0.029 0 0
1 46 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 47 VAL QG 5 no 100.0 100.0 70.918 70.918 0.000 47 14 no 0.027 0 0
1 48 LEU QB 19 no 100.0 100.0 7.504 7.504 0.000 25 10 no 0.001 0 0
1 48 LEU QD 2 no 100.0 100.0 71.951 71.951 0.000 63 33 no 0.019 0 0
1 49 SER QB 21 no 100.0 99.9 4.593 4.596 0.003 24 11 no 0.065 0 0
1 50 ASP QB 42 no 100.0 100.0 3.247 3.248 0.000 18 10 no 0.038 0 0
1 51 GLN QB 87 no 100.0 100.0 4.320 4.320 0.000 10 6 no 0.001 0 0
1 51 GLN QE 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 GLN QG 79 no 100.0 100.0 0.930 0.930 0.000 12 7 no 0.000 0 0
1 52 PRO QB 62 no 100.0 100.0 2.649 2.649 0.000 14 3 no 0.015 0 0
1 52 PRO QD 101 no 100.0 100.0 0.658 0.658 0.000 7 6 no 0.029 0 0
1 52 PRO QG 133 no 100.0 100.0 0.194 0.194 0.000 2 2 no 0.008 0 0
1 53 LYS QB 65 no 100.0 100.0 0.891 0.891 0.000 14 5 no 0.000 0 0
1 55 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 58 SER QB 34 no 100.0 100.0 2.472 2.472 0.000 20 8 no 0.017 0 0
1 59 PRO QB 69 no 100.0 100.0 0.917 0.917 0.000 14 11 no 0.025 0 0
1 59 PRO QD 73 no 100.0 100.0 8.540 8.540 0.000 13 4 no 0.007 0 0
1 60 LEU QB 37 no 100.0 100.0 0.336 0.336 0.000 19 9 no 0.000 0 0
1 60 LEU QD 8 no 100.0 100.0 55.919 55.919 0.000 41 21 no 0.008 0 0
1 61 ARG QB 51 no 100.0 100.0 2.369 2.370 0.000 16 7 no 0.043 0 0
1 61 ARG QD 77 no 100.0 99.9 1.169 1.170 0.001 12 5 no 0.136 0 0
1 61 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 62 VAL QG 3 no 100.0 100.0 46.734 46.734 0.000 59 25 no 0.027 0 0
1 64 HIS QB 107 no 100.0 100.0 1.063 1.063 0.000 5 2 no 0.000 0 0
1 65 ILE QG 40 no 100.0 100.0 3.990 3.990 0.000 18 2 no 0.000 0 0
1 66 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.012 0 0
1 67 VAL QG 12 no 100.0 100.0 41.758 41.758 0.000 35 11 no 0.023 0 0
1 68 MET QB 93 no 100.0 100.0 0.953 0.953 0.000 8 0 no 0.000 0 0
1 68 MET QG 70 no 100.0 100.0 1.005 1.005 0.000 13 0 no 0.007 0 0
1 69 CYS QB 92 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.146 0 0
1 73 ARG QB 64 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.127 0 0
1 73 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 74 TYR QB 31 no 100.0 100.0 6.169 6.169 0.000 21 12 no 0.000 0 0
1 76 VAL QG 22 no 100.0 100.0 9.918 9.918 0.000 23 2 no 0.009 0 0
1 77 GLY QA 89 no 100.0 100.0 1.736 1.736 0.001 9 0 no 0.072 0 0
1 78 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LEU QB 84 no 100.0 100.0 0.902 0.902 0.000 10 2 no 0.007 0 0
1 79 LEU QD 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 GLU QB 82 no 100.0 100.0 0.838 0.838 0.000 10 0 no 0.005 0 0
1 82 PHE QB 16 no 100.0 100.0 4.152 4.152 0.000 27 12 no 0.007 0 0
1 84 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 85 LEU QD 6 no 100.0 100.0 10.484 10.484 0.000 46 17 no 0.008 0 0
1 87 ASP QB 56 no 100.0 100.0 3.356 3.356 0.000 15 3 no 0.008 0 0
1 88 LEU QB 15 no 100.0 100.0 1.535 1.535 0.000 29 15 no 0.013 0 0
1 88 LEU QD 7 no 100.0 100.0 43.439 43.439 0.000 42 14 no 0.033 0 0
1 89 VAL QG 4 no 100.0 100.0 63.425 63.425 0.000 55 26 no 0.008 0 0
1 90 GLU QB 63 no 100.0 100.0 1.052 1.052 0.000 14 4 no 0.006 0 0
1 90 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 HIS QB 61 no 100.0 100.0 3.234 3.234 0.000 14 2 no 0.004 0 0
1 92 PHE QB 18 no 100.0 99.9 6.083 6.090 0.007 26 13 no 0.098 0 0
1 93 LYS QB 67 no 100.0 100.0 2.046 2.046 0.000 14 8 no 0.000 0 0
1 93 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 93 LYS QE 54 no 100.0 100.0 2.670 2.670 0.000 16 9 no 0.000 0 0
1 93 LYS QG 41 no 100.0 100.0 0.618 0.618 0.000 18 10 no 0.001 0 0
1 94 LYS QB 100 no 100.0 100.0 2.049 2.049 0.000 7 0 no 0.006 0 0
1 94 LYS QG 59 no 100.0 100.0 1.664 1.664 0.000 14 0 no 0.034 0 0
1 96 GLY QA 46 no 100.0 100.0 4.360 4.360 0.000 16 1 no 0.002 0 0
1 97 ILE QG 44 no 100.0 100.0 1.075 1.075 0.000 17 4 no 0.001 0 0
1 98 GLU QB 76 no 100.0 100.0 3.669 3.669 0.000 12 3 no 0.019 0 0
1 98 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.039 0 0
1 99 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 99 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 101 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PHE QB 47 no 100.0 99.9 5.068 5.073 0.005 16 2 no 0.078 0 0
1 105 VAL QG 14 no 100.0 100.0 46.984 46.984 0.000 30 8 no 0.004 0 0
1 106 TYR QB 66 no 100.0 100.0 0.718 0.718 0.000 14 6 no 0.021 0 0
1 107 LEU QB 53 no 100.0 100.0 1.923 1.923 0.000 16 8 no 0.004 0 0
1 107 LEU QD 10 no 100.0 100.0 9.189 9.189 0.000 38 21 no 0.011 0 0
1 108 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 108 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.021 0 0
1 109 GLN QB 98 no 100.0 100.0 0.282 0.282 0.000 8 4 no 0.008 0 0
1 109 GLN QE 36 no 100.0 100.0 2.265 2.265 0.000 20 10 no 0.008 0 0
1 109 GLN QG 75 no 100.0 100.0 0.823 0.823 0.000 12 2 no 0.007 0 0
1 110 PRO QB 58 no 100.0 100.0 0.701 0.701 0.000 15 4 no 0.000 0 0
1 111 TYR QB 57 no 100.0 100.0 0.077 0.077 0.000 15 4 no 0.000 0 0
1 112 TYR QB 108 no 100.0 100.0 0.623 0.623 0.000 4 0 no 0.002 0 0
1 113 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 VAL QG 72 no 100.0 100.0 1.168 1.168 0.000 13 4 no 0.000 0 0
2 7 ILE QG 81 no 100.0 100.0 1.011 1.011 0.000 10 0 no 0.017 0 0
2 9 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 10 ASP QB 71 no 100.0 99.8 3.101 3.108 0.007 13 1 no 0.096 0 0
2 11 LEU QB 27 no 100.0 100.0 2.443 2.443 0.000 21 8 no 0.037 0 0
2 11 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.014 0 0
2 12 ASN QB 50 no 100.0 100.0 4.228 4.228 0.000 16 7 no 0.003 0 0
2 12 ASN QD 90 no 100.0 100.0 0.600 0.600 0.000 9 5 no 0.043 0 0
2 13 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 13 LEU QD 106 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.094 0 0
2 14 PRO QD 38 no 100.0 99.6 1.129 1.134 0.005 19 10 no 0.094 0 0
2 15 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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