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 |
|
|
555161 |
2m1l   |
18869 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m1l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_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 0.088
_Stereo_assign_list.Total_e_high_states 165.429
_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 6 LYS QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 7 PRO QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QG 146 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 8 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 SER QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 TYR QB 44 no 85.0 98.1 0.113 0.115 0.002 8 3 no 0.176 0 0
1 19 ASP QB 47 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.127 0 0
1 20 LEU QB 16 no 100.0 100.0 0.160 0.160 0.000 18 8 no 0.000 0 0
1 20 LEU QD 11 no 100.0 100.0 8.771 8.771 0.000 24 6 no 0.031 0 0
1 21 LEU QB 23 no 100.0 99.9 0.607 0.608 0.001 12 5 no 0.065 0 0
1 21 LEU QD 13 no 100.0 100.0 13.635 13.638 0.002 23 6 no 0.111 0 0
1 22 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 VAL QG 8 no 100.0 100.0 4.786 4.786 0.001 25 5 no 0.107 0 0
1 24 ILE QG 20 no 100.0 100.0 1.125 1.125 0.000 12 2 no 0.000 0 0
1 26 GLU QB 53 no 100.0 100.0 0.670 0.670 0.000 7 1 no 0.031 0 0
1 26 GLU QG 102 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.134 0 0
1 27 MET QB 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.025 0 0
1 27 MET QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLY QA 17 no 70.0 84.7 0.024 0.028 0.004 12 1 no 0.167 0 0
1 29 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 29 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLU QB 49 no 100.0 99.3 0.824 0.830 0.006 8 5 no 0.285 0 0
1 30 GLU QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ILE QG 21 no 100.0 100.0 0.665 0.665 0.000 12 3 no 0.000 0 0
1 32 ARG QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QG 46 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.140 0 0
1 33 PRO QB 51 no 100.0 100.0 0.063 0.063 0.000 7 0 no 0.000 0 0
1 33 PRO QD 34 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.140 0 0
1 33 PRO QG 38 no 100.0 99.3 0.875 0.882 0.006 9 1 no 0.285 0 0
1 35 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 GLY QA 116 no 100.0 100.0 0.185 0.185 0.000 3 0 no 0.000 0 0
1 38 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QB 24 no 95.0 100.0 0.048 0.048 0.000 11 0 no 0.000 0 0
1 39 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 32 no 100.0 100.0 1.056 1.056 0.000 10 2 no 0.000 0 0
1 45 LEU QD 6 no 100.0 100.0 4.933 4.934 0.000 27 8 no 0.032 0 0
1 46 LYS QB 31 no 100.0 100.0 0.572 0.572 0.000 10 2 no 0.070 0 0
1 46 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 46 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.070 0 0
1 46 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ARG QB 64 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.143 0 0
1 47 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 50 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ARG QB 41 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.250 0 0
1 53 ARG QD 71 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.127 0 0
1 55 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 LEU QD 9 no 100.0 100.0 7.091 7.092 0.002 25 9 no 0.127 0 0
1 56 VAL QG 2 no 100.0 100.0 12.280 12.281 0.001 43 14 no 0.161 0 0
1 57 ARG QB 70 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.126 0 0
1 57 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 60 LEU QB 37 no 100.0 100.0 0.524 0.524 0.000 9 1 no 0.000 0 0
1 60 LEU QD 4 no 100.0 100.0 22.255 22.264 0.009 27 6 no 0.265 0 0
1 62 GLU QB 76 no 100.0 100.0 0.680 0.680 0.000 5 0 no 0.025 0 0
1 62 GLU QG 28 no 100.0 99.9 1.459 1.461 0.002 10 0 no 0.166 0 0
1 64 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 68 ARG QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 7 PRO QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 PRO QG 129 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.129 0 0
2 8 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 9 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 14 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 TYR QB 43 no 85.0 99.5 0.176 0.177 0.001 8 3 no 0.135 0 0
2 19 ASP QB 26 no 90.0 99.7 0.277 0.277 0.001 11 5 no 0.098 0 0
2 20 LEU QB 15 no 100.0 100.0 0.135 0.135 0.000 18 8 no 0.000 0 0
2 20 LEU QD 10 no 100.0 100.0 8.769 8.770 0.000 24 6 no 0.068 0 0
2 21 LEU QB 22 no 100.0 100.0 0.572 0.572 0.000 12 5 no 0.001 0 0
2 21 LEU QD 12 no 100.0 100.0 14.183 14.186 0.004 23 6 no 0.127 0 0
2 22 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 23 VAL QG 7 no 100.0 100.0 5.366 5.367 0.001 27 10 no 0.140 0 0
2 24 ILE QG 19 no 100.0 100.0 1.140 1.140 0.000 12 2 no 0.000 0 0
2 26 GLU QB 52 no 100.0 100.0 0.488 0.488 0.000 7 1 no 0.000 0 0
2 26 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 27 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 27 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 GLY QA 85 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.139 0 0
2 29 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
2 29 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 30 GLU QB 48 no 100.0 99.9 0.674 0.675 0.000 8 5 no 0.085 0 0
2 30 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 ILE QG 18 no 100.0 100.0 0.618 0.618 0.000 12 2 no 0.000 0 0
2 32 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 32 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.057 0 0
2 33 PRO QB 50 no 100.0 100.0 0.068 0.068 0.000 7 0 no 0.000 0 0
2 33 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0
2 33 PRO QG 36 no 100.0 99.9 0.645 0.645 0.000 9 1 no 0.085 0 0
2 35 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 37 GLY QA 115 no 100.0 100.0 0.204 0.204 0.000 3 0 no 0.000 0 0
2 38 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 39 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0
2 39 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 43 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 LEU QB 30 no 100.0 100.0 1.234 1.234 0.000 10 2 no 0.000 0 0
2 45 LEU QD 5 no 100.0 100.0 4.929 4.929 0.000 27 8 no 0.003 0 0
2 46 LYS QB 29 no 95.0 100.0 0.557 0.557 0.000 10 2 no 0.000 0 0
2 46 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 LYS QE 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 46 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 47 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
2 47 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 49 ILE QG 80 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
2 50 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 51 HIS QB 25 no 95.0 99.9 0.170 0.170 0.000 11 5 no 0.060 0 0
2 53 ARG QB 39 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.244 0 0
2 53 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.036 0 0
2 55 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 55 LEU QD 14 no 100.0 100.0 6.142 6.143 0.001 23 10 no 0.098 0 0
2 56 VAL QG 1 no 100.0 100.0 12.082 12.084 0.001 43 14 no 0.155 0 0
2 57 ARG QB 67 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.075 0 0
2 57 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
2 58 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 59 CYS QB 55 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.163 0 0
2 60 LEU QB 35 no 100.0 99.8 0.583 0.584 0.001 9 1 no 0.151 0 0
2 60 LEU QD 3 no 100.0 100.0 20.680 20.685 0.005 27 6 no 0.155 0 0
2 62 GLU QB 75 no 100.0 100.0 0.692 0.692 0.000 5 0 no 0.000 0 0
2 62 GLU QG 27 no 100.0 100.0 1.554 1.555 0.001 10 0 no 0.066 0 0
2 64 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 66 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.080 0 0
2 68 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 68 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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