NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377851 |
1ggw   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ggw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 26
_Stereo_assign_list.Total_e_low_states 0.103
_Stereo_assign_list.Total_e_high_states 57.132
_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 5 SER QB 53 no 100.0 99.8 0.247 0.248 0.001 8 0 no 0.047 0 0
1 7 TYR QB 46 no 100.0 98.9 0.147 0.149 0.002 9 0 no 0.145 0 0
1 9 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 PHE QB 35 no 100.0 98.3 0.567 0.577 0.010 11 0 no 0.132 0 0
1 13 LEU QB 18 no 100.0 99.2 1.122 1.131 0.009 14 4 no 0.086 0 0
1 13 LEU QD 31 no 100.0 100.0 0.228 0.228 0.000 12 4 no 0.000 0 0
1 14 PHE QB 34 no 100.0 100.0 1.844 1.844 0.000 11 0 no 0.061 0 0
1 17 HIS QB 54 no 100.0 96.6 0.099 0.103 0.003 7 0 no 0.086 0 0
1 24 LYS QB 12 no 100.0 99.8 0.984 0.986 0.002 15 2 no 0.063 0 0
1 29 ASP QB 61 no 100.0 97.0 0.140 0.145 0.004 6 0 no 0.142 0 0
1 30 LEU QB 29 no 100.0 99.7 0.603 0.604 0.002 12 3 no 0.056 0 0
1 30 LEU QD 1 no 100.0 100.0 0.998 0.998 0.000 30 3 no 0.000 0 0
1 31 LEU QB 47 no 100.0 99.4 0.077 0.077 0.000 9 4 no 0.057 0 0
1 31 LEU QD 16 no 100.0 100.0 0.736 0.736 0.000 14 3 no 0.000 0 0
1 32 ARG QB 23 no 100.0 99.5 2.189 2.200 0.011 13 0 no 0.099 0 0
1 36 GLN QB 45 no 100.0 99.8 1.775 1.778 0.003 9 0 no 0.073 0 0
1 37 ASN QD 70 no 100.0 100.0 1.895 1.896 0.000 2 1 no 0.057 0 0
1 40 LEU QD 15 no 100.0 100.0 0.421 0.421 0.000 14 2 no 0.000 0 0
1 47 GLU QG 63 no 100.0 97.0 0.402 0.414 0.012 5 0 no 0.129 0 0
1 50 LEU QB 13 no 100.0 99.6 1.200 1.205 0.004 15 5 no 0.115 0 0
1 50 LEU QD 55 no 100.0 100.0 0.001 0.001 0.000 7 1 no 0.099 0 0
1 53 GLU QG 39 no 100.0 99.9 6.180 6.183 0.004 10 0 no 0.084 0 0
1 54 VAL QG 2 no 100.0 100.0 1.489 1.489 0.000 27 7 no 0.000 0 0
1 55 ASP QB 44 no 100.0 99.9 1.163 1.164 0.001 9 0 no 0.082 0 0
1 58 GLN QB 8 no 100.0 99.9 1.880 1.881 0.001 17 6 no 0.070 0 0
1 58 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PHE QB 27 no 100.0 99.7 1.245 1.248 0.003 12 1 no 0.053 0 0
1 60 LEU QB 20 no 100.0 100.0 2.479 2.480 0.001 14 5 no 0.054 0 0
1 60 LEU QD 3 no 100.0 100.0 0.172 0.172 0.000 20 8 no 0.000 0 0
1 61 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 VAL QG 19 no 100.0 99.9 1.829 1.830 0.001 14 5 no 0.099 0 0
1 63 LEU QB 11 no 100.0 99.7 0.713 0.716 0.002 16 4 no 0.085 0 0
1 63 LEU QD 6 no 76.9 100.0 0.565 0.565 0.000 18 7 no 0.000 0 0
1 64 ASN QB 56 no 100.0 100.0 1.858 1.858 0.000 7 2 no 0.049 0 0
1 64 ASN QD 57 no 100.0 100.0 0.000 0.000 0.000 7 7 no 0.054 0 0
1 67 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 PHE QB 43 no 100.0 100.0 0.278 0.278 0.000 9 0 no 0.000 0 0
1 74 ASP QB 65 no 73.1 93.1 0.009 0.009 0.001 4 0 no 0.043 0 0
1 78 PHE QB 52 no 100.0 94.5 0.068 0.072 0.004 8 0 no 0.153 0 0
1 79 VAL QG 33 no 100.0 100.0 0.058 0.058 0.000 11 0 no 0.000 0 0
1 80 LYS QG 38 no 100.0 99.9 0.831 0.832 0.001 10 0 no 0.036 0 0
1 82 PHE QB 60 no 46.2 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 83 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 VAL QG 40 no 65.4 100.0 0.232 0.232 0.000 10 2 no 0.000 0 0
1 86 ASP QB 64 no 34.6 22.3 0.000 0.001 0.001 4 0 no 0.088 0 0
1 88 ASP QB 59 no 100.0 98.2 0.087 0.088 0.002 6 0 no 0.096 0 0
1 95 VAL QG 28 no 100.0 100.0 0.053 0.053 0.000 12 2 no 0.000 0 0
1 97 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LEU QB 17 no 100.0 100.0 0.161 0.161 0.000 14 4 no 0.000 0 0
1 98 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 101 VAL QG 7 no 100.0 100.0 1.553 1.553 0.000 17 2 no 0.000 0 0
1 102 LEU QB 30 no 100.0 99.9 2.207 2.210 0.003 12 4 no 0.076 0 0
1 102 LEU QD 14 no 100.0 100.0 1.806 1.806 0.000 15 7 no 0.000 0 0
1 105 LEU QB 37 no 100.0 99.3 0.185 0.186 0.001 11 4 no 0.058 0 0
1 105 LEU QD 32 no 100.0 100.0 0.257 0.257 0.000 12 5 no 0.000 0 0
1 107 GLU QB 62 no 100.0 97.9 0.135 0.138 0.003 5 0 no 0.088 0 0
1 109 LEU QD 51 no 92.3 100.0 0.345 0.345 0.000 8 0 no 0.000 0 0
1 110 SER QB 50 no 100.0 100.0 2.026 2.026 0.000 8 0 no 0.034 0 0
1 111 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ASP QB 49 no 23.1 99.4 0.011 0.011 0.000 8 0 no 0.029 0 0
1 117 LEU QB 25 no 100.0 99.6 0.655 0.658 0.003 13 4 no 0.059 0 0
1 117 LEU QD 5 no 100.0 100.0 1.025 1.025 0.000 19 5 no 0.000 0 0
1 118 LEU QB 36 no 100.0 100.0 0.340 0.340 0.000 11 4 no 0.014 0 0
1 118 LEU QD 10 no 100.0 100.0 2.631 2.631 0.000 16 4 no 0.000 0 0
1 121 VAL QG 4 no 100.0 100.0 0.248 0.248 0.000 19 2 no 0.000 0 0
1 123 VAL QG 22 no 69.2 100.0 0.638 0.638 0.000 13 0 no 0.000 0 0
1 127 MET QB 48 no 100.0 99.8 0.876 0.878 0.002 8 0 no 0.091 0 0
1 128 VAL QG 24 no 100.0 100.0 0.072 0.072 0.000 13 1 no 0.000 0 0
1 129 ASN QB 42 no 100.0 99.8 2.327 2.332 0.005 10 4 no 0.131 0 0
1 129 ASN QD 66 no 100.0 100.0 0.130 0.130 0.000 4 4 no 0.000 0 0
1 134 VAL QG 9 no 100.0 100.0 0.771 0.771 0.000 16 2 no 0.000 0 0
1 136 MET QB 58 no 100.0 100.0 0.188 0.188 0.000 6 0 no 0.000 0 0
1 138 LEU QB 41 no 100.0 100.0 0.192 0.192 0.000 10 3 no 0.000 0 0
1 138 LEU QD 26 no 100.0 100.0 1.266 1.266 0.000 13 5 no 0.000 0 0
1 140 ASN QD 71 no 42.3 99.4 0.119 0.119 0.001 1 0 no 0.084 0 0
stop_
save_
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