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 |
|
|
576315 |
2m83   |
19225 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m83
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_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 0.394
_Stereo_assign_list.Total_e_high_states 147.132
_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 GLN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 9 VAL QG 8 no 100.0 100.0 7.466 7.469 0.003 17 0 no 0.085 0 0
1 10 LEU QB 33 no 100.0 98.8 0.811 0.820 0.010 13 2 no 0.179 0 0
1 10 LEU QD 3 no 100.0 99.9 2.883 2.887 0.004 24 6 no 0.103 0 0
1 11 SER QB 11 no 100.0 98.1 0.794 0.809 0.015 17 6 no 0.215 0 0
1 13 LEU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 16 LEU QB 63 no 100.0 100.0 1.110 1.110 0.000 7 5 no 0.020 0 0
1 16 LEU QD 9 no 100.0 99.9 9.388 9.393 0.005 17 3 no 0.115 0 0
1 17 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 17 PRO QD 17 no 100.0 98.5 0.487 0.494 0.007 15 7 no 0.115 0 0
1 19 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 21 GLU QB 81 no 100.0 100.0 0.387 0.387 0.000 5 0 no 0.001 0 0
1 21 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QB 29 no 100.0 99.9 4.314 4.317 0.003 13 0 no 0.087 0 0
1 23 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QG 103 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 26 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLN QE 22 no 100.0 99.5 0.856 0.860 0.005 14 3 no 0.122 0 0
1 26 GLN QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 27 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.018 0 0
1 28 GLN QB 62 no 100.0 100.0 1.253 1.253 0.000 7 1 no 0.017 0 0
1 28 GLN QE 21 no 100.0 99.9 3.313 3.317 0.004 14 3 no 0.113 0 0
1 28 GLN QG 25 no 100.0 100.0 4.054 4.055 0.001 14 4 no 0.067 0 0
1 29 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.037 0 0
1 30 GLN QB 20 no 100.0 99.8 3.372 3.378 0.006 14 3 no 0.090 0 0
1 30 GLN QE 14 no 100.0 99.5 7.028 7.063 0.035 16 8 no 0.194 0 0
1 30 GLN QG 24 no 100.0 99.2 1.396 1.407 0.011 14 4 no 0.106 0 0
1 31 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LYS QD 34 no 100.0 99.1 2.224 2.243 0.019 13 4 no 0.181 0 0
1 31 LYS QG 16 no 100.0 99.2 2.484 2.503 0.019 15 3 no 0.194 0 0
1 33 MET QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 MET QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 34 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QD 53 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.116 0 0
1 39 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 40 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 41 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 41 PRO QG 132 no 100.0 99.8 0.880 0.882 0.002 2 0 no 0.073 0 0
1 46 MET QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 46 MET QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 47 LYS QB 45 no 100.0 100.0 0.565 0.566 0.000 9 1 no 0.060 0 0
1 47 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLY QA 32 no 100.0 99.4 1.347 1.355 0.008 13 2 no 0.133 0 0
1 49 ILE QG 23 no 100.0 100.0 1.845 1.845 0.000 14 4 no 0.025 0 0
1 50 ILE QG 19 no 100.0 99.9 9.037 9.047 0.010 14 2 no 0.095 0 0
1 51 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
1 51 ARG QD 57 no 100.0 0.0 0.000 0.005 0.005 8 2 no 0.150 0 0
1 52 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 53 LEU QB 31 no 100.0 100.0 1.272 1.272 0.000 13 2 no 0.042 0 0
1 53 LEU QD 52 no 0.0 0.0 0.000 0.023 0.023 8 0 no 0.219 0 0
1 54 ASN QB 10 no 100.0 100.0 1.077 1.077 0.000 17 4 no 0.045 0 0
1 54 ASN QD 6 no 100.0 99.7 5.912 5.929 0.017 19 8 no 0.156 0 0
1 55 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 56 SER QB 4 no 100.0 95.6 0.685 0.717 0.031 21 1 no 0.164 0 0
1 57 PHE QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLU QG 94 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.216 0 0
1 59 LYS QB 18 no 100.0 99.7 3.196 3.206 0.010 14 1 no 0.126 0 0
1 59 LYS QD 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 60 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LEU QD 92 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.215 0 0
1 61 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 63 VAL QG 1 no 100.0 100.0 37.622 37.632 0.011 43 6 no 0.113 0 0
1 64 ARG QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 64 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 65 MET QB 7 no 100.0 100.0 2.736 2.736 0.000 18 3 no 0.029 0 0
1 65 MET QG 72 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 66 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 67 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QD 70 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.106 0 0
1 68 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASP QB 69 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 71 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QE 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 71 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 73 HIS QB 36 no 100.0 99.9 1.833 1.835 0.002 12 0 no 0.069 0 0
1 74 TYR QB 91 no 100.0 99.7 0.568 0.569 0.002 4 0 no 0.063 0 0
1 75 ASP QB 68 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.139 0 0
1 76 ILE QG 42 no 100.0 99.9 0.910 0.911 0.001 10 0 no 0.044 0 0
1 77 LEU QB 46 no 100.0 100.0 0.544 0.544 0.000 9 4 no 0.000 0 0
1 77 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.052 0 0
1 80 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PRO QB 82 no 100.0 100.0 0.511 0.511 0.000 5 3 no 0.022 0 0
1 82 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 83 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 ASN QD 61 no 100.0 99.6 0.610 0.612 0.002 8 5 no 0.104 0 0
1 84 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.025 0 0
1 85 CYS QB 35 no 100.0 99.7 1.973 1.978 0.005 12 0 no 0.107 0 0
1 86 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 88 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 88 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASP QB 5 no 100.0 100.0 1.765 1.765 0.000 19 0 no 0.006 0 0
1 91 GLN QB 39 no 100.0 100.0 1.951 1.951 0.000 12 3 no 0.024 0 0
1 91 GLN QE 38 no 100.0 99.9 2.388 2.391 0.003 12 3 no 0.094 0 0
1 92 PHE QB 2 no 100.0 100.0 1.422 1.423 0.000 24 2 no 0.041 0 0
1 93 SER QB 40 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.125 0 0
1 94 PHE QB 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 97 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 100 PRO QB 44 no 100.0 99.3 5.402 5.443 0.041 9 0 no 0.229 0 0
1 100 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 TYR QB 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 103 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 GLY QA 80 no 85.0 99.3 0.588 0.592 0.004 5 0 no 0.129 0 0
1 108 LYS QD 51 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.136 0 0
1 109 VAL QG 65 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.084 0 0
1 110 GLU QB 28 no 100.0 99.9 1.662 1.663 0.001 13 0 no 0.073 0 0
1 110 GLU QG 50 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.138 0 0
1 111 PHE QB 13 no 100.0 100.0 1.035 1.035 0.000 16 4 no 0.033 0 0
1 112 CYS QB 86 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.081 0 0
1 114 ARG QB 27 no 100.0 99.8 1.522 1.525 0.003 13 0 no 0.084 0 0
1 114 ARG QD 85 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.094 0 0
1 114 ARG QG 15 no 100.0 99.3 0.563 0.567 0.004 15 0 no 0.172 0 0
1 115 TYR QB 49 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.045 0 0
1 119 VAL QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLY QA 41 no 100.0 100.0 0.140 0.140 0.000 11 0 no 0.018 0 0
1 122 PHE QB 30 no 100.0 100.0 0.278 0.278 0.000 13 2 no 0.023 0 0
1 123 TRP QB 64 no 100.0 99.9 0.619 0.620 0.000 6 0 no 0.053 0 0
1 124 SER QB 84 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 127 ASN QB 78 no 0.0 0.0 0.000 0.002 0.002 6 4 no 0.100 0 0
1 127 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.013 0 0
1 128 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 TYR QB 26 no 100.0 100.0 0.658 0.658 0.000 13 0 no 0.009 0 0
1 133 LEU QB 77 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.092 0 0
1 133 LEU QD 48 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 134 VAL QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 CYS QB 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0
1 136 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.065 0 0
1 136 GLN QG 54 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.118 0 0
1 137 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 137 LYS QG 47 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.065 0 0
1 139 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
stop_
save_
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