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 |
|
|
594930 |
2n3z   |
25662 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_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 0.141
_Stereo_assign_list.Total_e_high_states 188.538
_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 ARG QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ARG QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ARG QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QB 33 no 35.0 99.6 0.095 0.095 0.000 21 12 no 0.039 0 0
1 4 LEU QD 11 no 100.0 99.9 11.098 11.110 0.012 36 19 no 0.244 0 0
1 5 VAL QG 15 no 100.0 99.9 4.509 4.512 0.003 31 8 no 0.126 0 0
1 6 VAL QG 24 no 100.0 100.0 8.858 8.859 0.001 24 7 no 0.085 0 0
1 7 VAL QG 53 no 100.0 99.6 4.378 4.394 0.016 15 4 no 0.201 0 0
1 8 VAL QG 1 no 100.0 100.0 9.696 9.696 0.000 48 16 no 0.036 0 0
1 10 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 12 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 GLN QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 23 no 100.0 100.0 0.015 0.015 0.000 26 11 no 0.000 0 0
1 13 LEU QD 12 no 100.0 100.0 9.116 9.117 0.001 35 16 no 0.088 0 0
1 14 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.013 0 0
1 14 LYS QD 25 no 85.0 99.8 0.393 0.393 0.001 24 10 no 0.099 0 0
1 14 LYS QE 57 no 100.0 0.0 0.000 0.001 0.001 14 10 no 0.117 0 0
1 14 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 15 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLU QB 65 no 30.0 100.0 0.009 0.009 0.000 11 4 no 0.000 0 0
1 16 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 17 VAL QG 5 no 100.0 100.0 17.689 17.689 0.000 42 16 no 0.073 0 0
1 18 ARG QB 59 no 100.0 100.0 0.451 0.451 0.000 12 3 no 0.000 0 0
1 18 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 18 ARG QG 52 no 100.0 100.0 0.424 0.424 0.000 15 4 no 0.021 0 0
1 19 LYS QB 58 no 100.0 99.9 0.316 0.316 0.000 13 0 no 0.069 0 0
1 19 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LYS QB 29 no 100.0 92.4 0.139 0.151 0.011 22 8 no 0.438 0 0
1 20 LYS QD 55 no 100.0 99.8 1.430 1.432 0.003 15 6 no 0.130 0 0
1 20 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 PHE QB 37 no 60.0 99.9 0.045 0.045 0.000 20 11 no 0.029 0 0
1 22 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 22 PRO QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLN QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLN QE 155 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.052 0 0
1 23 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.039 0 0
1 24 VAL QG 14 no 100.0 99.9 1.676 1.678 0.002 32 13 no 0.173 0 0
1 25 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.057 0 0
1 26 VAL QG 2 no 100.0 100.0 5.952 5.953 0.001 48 19 no 0.061 0 0
1 27 ARG QB 46 no 25.0 97.3 0.023 0.024 0.001 16 9 no 0.111 0 0
1 27 ARG QD 113 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.122 0 0
1 27 ARG QG 135 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 28 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.024 0 0
1 28 LEU QD 3 no 100.0 100.0 4.415 4.415 0.000 47 19 no 0.000 0 0
1 29 VAL QG 6 no 100.0 100.0 10.298 10.299 0.001 41 6 no 0.074 0 0
1 32 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.060 0 0
1 33 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 ASP QB 45 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.112 0 0
1 36 LYS QB 30 no 100.0 100.0 0.565 0.565 0.000 22 10 no 0.031 0 0
1 36 LYS QD 88 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.085 0 0
1 36 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 36 LYS QG 39 no 95.0 99.5 0.000 0.000 0.000 18 4 no 0.060 0 0
1 37 GLN QB 75 no 100.0 100.0 0.414 0.414 0.000 9 4 no 0.031 0 0
1 37 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 VAL QG 7 no 100.0 100.0 4.353 4.353 0.000 41 14 no 0.035 0 0
1 39 ILE QG 42 no 100.0 100.0 0.098 0.098 0.000 17 1 no 0.000 0 0
1 40 LYS QB 90 no 100.0 100.0 0.831 0.831 0.000 7 0 no 0.000 0 0
1 40 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLU QG 68 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.104 0 0
1 42 ILE QG 51 no 100.0 100.0 0.017 0.017 0.000 15 2 no 0.000 0 0
1 43 GLN QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 43 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 44 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QD 85 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.076 0 0
1 45 LYS QE 114 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.104 0 0
1 45 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 VAL QG 20 no 100.0 99.9 6.958 6.965 0.006 27 7 no 0.183 0 0
1 48 GLN QB 73 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.108 0 0
1 48 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 49 LYS QB 22 no 100.0 100.0 0.750 0.750 0.000 26 11 no 0.042 0 0
1 49 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 LYS QE 89 no 100.0 0.0 0.000 0.010 0.010 8 8 no 0.244 0 0
1 49 LYS QG 27 no 100.0 100.0 0.951 0.951 0.000 23 10 no 0.005 0 0
1 50 VAL QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 VAL QG 26 no 100.0 100.0 3.578 3.578 0.000 23 7 no 0.027 0 0
1 52 LEU QB 40 no 100.0 100.0 0.608 0.608 0.000 18 6 no 0.017 0 0
1 52 LEU QD 16 no 100.0 99.9 2.811 2.813 0.002 31 11 no 0.092 0 0
1 53 VAL QG 36 no 100.0 100.0 3.020 3.020 0.000 20 5 no 0.011 0 0
1 54 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.053 0 0
1 55 VAL QG 21 no 100.0 100.0 2.249 2.249 0.000 26 8 no 0.044 0 0
1 56 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 GLU QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QB 31 no 95.0 98.7 0.087 0.088 0.001 21 7 no 0.134 0 0
1 59 LEU QD 18 no 100.0 100.0 14.481 14.482 0.000 30 10 no 0.061 0 0
1 60 LEU QB 32 no 100.0 100.0 2.425 2.426 0.001 21 11 no 0.092 0 0
1 60 LEU QD 8 no 100.0 99.8 11.513 11.533 0.019 40 16 no 0.235 0 0
1 61 GLN QB 64 no 100.0 100.0 0.591 0.592 0.000 11 2 no 0.023 0 0
1 61 GLN QE 154 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.132 0 0
1 61 GLN QG 77 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.114 0 0
1 62 LYS QB 82 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.176 0 0
1 62 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 62 LYS QE 133 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.061 0 0
1 62 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 63 ILE QG 44 no 100.0 100.0 0.599 0.599 0.000 16 4 no 0.005 0 0
1 64 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 64 LYS QE 132 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.124 0 0
1 65 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 65 GLN QE 138 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QB 41 no 95.0 99.4 0.782 0.787 0.005 17 1 no 0.232 0 0
1 66 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 68 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 68 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 10 no 100.0 100.0 2.827 2.827 0.000 38 7 no 0.000 0 0
1 70 GLN QB 28 no 100.0 100.0 0.290 0.290 0.000 22 7 no 0.042 0 0
1 70 GLN QG 67 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.107 0 0
1 71 VAL QG 13 no 100.0 99.8 7.332 7.343 0.011 32 9 no 0.238 0 0
1 72 TYR QB 38 no 100.0 100.0 0.692 0.692 0.000 19 8 no 0.003 0 0
1 73 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 73 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 73 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 VAL QG 17 no 90.0 99.1 0.291 0.294 0.003 30 9 no 0.101 0 0
1 76 SER QB 137 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.074 0 0
1 77 ASN QB 153 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 ASP QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QB 74 no 5.0 68.3 0.000 0.000 0.000 9 4 no 0.014 0 0
1 79 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.074 0 0
1 80 LEU QB 56 no 65.0 93.6 0.032 0.034 0.002 14 7 no 0.101 0 0
1 80 LEU QD 9 no 100.0 99.9 9.064 9.069 0.005 39 18 no 0.147 0 0
1 81 GLU QB 50 no 85.0 99.9 0.132 0.132 0.000 15 2 no 0.054 0 0
1 81 GLU QG 34 no 70.0 99.6 0.049 0.049 0.000 20 4 no 0.060 0 0
1 82 GLN QB 54 no 95.0 100.0 0.401 0.401 0.000 15 5 no 0.000 0 0
1 82 GLN QE 136 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.070 0 0
1 83 VAL QG 19 no 100.0 100.0 1.810 1.810 0.001 30 13 no 0.096 0 0
1 84 VAL QG 4 no 100.0 100.0 15.670 15.671 0.001 47 24 no 0.096 0 0
1 85 LYS QB 43 no 100.0 99.9 0.940 0.940 0.001 17 8 no 0.070 0 0
1 85 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 85 LYS QG 63 no 55.0 100.0 0.164 0.164 0.000 11 1 no 0.000 0 0
1 86 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 88 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 88 LYS QE 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 92 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LEU QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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