NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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470209 |
1ajw   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ajw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 10.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.555
_Stereo_assign_list.Total_e_high_states 208.403
_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 10 ASN QD 16 no 65.0 99.7 0.398 0.400 0.001 12 6 no 0.071 0 0
1 11 VAL QG 5 no 100.0 97.7 10.941 11.197 0.256 23 7 yes 1.520 2 5
1 12 VAL QG 21 no 100.0 100.0 8.039 8.042 0.003 9 0 no 0.085 0 0
1 13 VAL QG 9 no 100.0 100.0 5.447 5.448 0.001 18 2 no 0.091 0 0
1 15 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QD 10 no 100.0 73.1 16.230 22.191 5.960 18 3 no 0.096 0 0
1 18 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 LEU QD 12 no 100.0 86.9 8.251 9.500 1.249 15 2 yes 2.940 6 6
1 19 VAL QG 27 no 100.0 100.0 3.954 3.954 0.000 6 0 no 0.030 0 0
1 21 SER QB 47 no 100.0 0.0 0.000 0.010 0.010 3 0 no 0.156 0 0
1 27 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LEU QD 31 no 100.0 100.0 3.329 3.329 0.000 5 2 no 0.011 0 0
1 28 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 29 LEU QD 6 no 100.0 100.0 1.915 1.916 0.001 22 2 no 0.079 0 0
1 30 ASP QB 41 no 100.0 100.0 0.093 0.093 0.000 4 0 no 0.001 0 0
1 31 LEU QD 11 no 100.0 100.0 6.722 6.723 0.001 18 6 no 0.059 0 0
1 35 LEU QD 13 no 100.0 99.6 2.790 2.802 0.012 15 4 no 0.478 0 0
1 38 PHE QB 46 no 100.0 100.0 0.105 0.105 0.000 3 0 no 0.000 0 0
1 38 PHE QE 87 no 100.0 100.0 0.012 0.012 0.000 1 1 no 0.478 0 0
1 39 LYS QB 65 no 100.0 0.0 0.000 0.040 0.040 2 0 no 0.300 0 0
1 40 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 42 SER QB 19 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.247 0 0
1 43 PHE QB 45 no 40.0 100.0 0.037 0.037 0.000 4 4 no 0.000 0 0
1 43 PHE QE 86 yes 100.0 100.0 5.959 5.959 0.000 1 1 no 0.031 0 0
1 44 VAL QG 18 no 100.0 100.0 5.809 5.809 0.000 10 0 no 0.045 0 0
1 45 LEU QD 4 no 100.0 99.9 4.102 4.107 0.005 23 6 no 0.129 0 0
1 46 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 49 VAL QG 3 no 100.0 99.8 3.957 3.965 0.008 24 4 no 0.129 0 0
1 50 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.049 0 0
1 51 TYR QD 85 no 75.0 60.4 0.886 1.465 0.580 1 1 yes 2.285 3 3
1 51 TYR QE 84 no 85.0 65.7 1.280 1.949 0.669 1 1 yes 2.504 3 3
1 52 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.016 0 0
1 57 PHE QB 62 no 65.0 100.0 0.035 0.035 0.000 2 0 no 0.000 0 0
1 57 PHE QD 77 no 35.0 85.7 0.036 0.042 0.006 1 0 no 0.729 0 1
1 57 PHE QE 83 no 35.0 99.3 0.139 0.140 0.001 1 1 no 0.878 0 3
1 59 VAL QG 2 no 100.0 92.8 14.628 15.760 1.132 31 9 yes 2.063 11 12
1 60 ASN QB 61 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.215 0 0
1 64 VAL QG 7 no 100.0 100.0 11.035 11.037 0.002 19 5 no 0.174 0 0
1 65 SER QB 39 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.160 0 0
1 66 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
1 67 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 68 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 69 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 69 TYR QD 76 no 100.0 100.0 9.588 9.588 0.000 1 0 no 0.047 0 0
1 69 TYR QE 68 no 100.0 100.0 14.278 14.279 0.001 2 2 no 0.077 0 0
1 71 GLN QE 30 no 85.0 100.0 0.176 0.176 0.000 5 0 no 0.014 0 0
1 71 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 72 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 TYR QE 75 no 85.0 85.9 3.765 4.381 0.616 1 0 yes 2.748 2 2
1 75 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 TYR QB 48 no 100.0 81.9 5.491 6.705 1.214 3 1 no 0.008 0 0
1 85 TYR QE 74 no 70.0 66.3 0.999 1.506 0.507 1 0 yes 2.807 11 14
1 87 VAL QG 1 no 100.0 100.0 16.715 16.716 0.000 33 1 no 0.067 0 0
1 89 SER QB 55 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.163 0 0
1 90 TYR QB 22 no 100.0 100.0 0.812 0.812 0.000 8 4 no 0.010 0 0
1 90 TYR QE 73 yes 80.0 98.1 4.447 4.533 0.086 1 0 no 0.926 0 3
1 92 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 96 GLU QB 35 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 97 TYR QE 81 no 55.0 57.5 0.570 0.992 0.422 1 1 no 0.786 0 2
1 99 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PHE QE 80 yes 100.0 100.0 1.214 1.214 0.000 1 1 no 0.000 0 0
1 100 LEU QD 25 no 100.0 100.0 5.335 5.335 0.000 7 2 no 0.024 0 0
1 102 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 107 PRO QD 26 no 65.0 100.0 0.180 0.180 0.000 6 0 no 0.000 0 0
1 111 LEU QD 29 no 55.0 87.8 0.183 0.209 0.026 5 0 no 0.293 0 0
1 113 ARG QB 52 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.183 0 0
1 113 ARG QD 33 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.166 0 0
1 115 SER QB 17 no 80.0 89.5 0.001 0.001 0.000 11 4 no 0.032 0 0
1 116 TYR QB 24 no 95.0 99.9 0.559 0.560 0.001 7 1 no 0.090 0 0
1 116 TYR QD 72 no 90.0 90.1 4.545 5.047 0.501 1 0 yes 2.247 2 2
1 117 ASN QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 118 ILE QG 15 no 35.0 97.2 0.228 0.234 0.007 13 0 no 0.127 0 0
1 120 SER QB 42 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.077 0 0
1 122 PHE QE 79 no 75.0 35.7 0.087 0.245 0.157 1 1 yes 1.344 1 4
1 124 ASP QB 20 no 100.0 99.8 0.573 0.574 0.001 9 0 no 0.068 0 0
1 125 ASP QB 28 no 0.0 0.0 0.000 0.029 0.029 6 4 no 0.222 0 0
1 131 LEU QD 14 no 90.0 100.0 3.538 3.538 0.000 14 3 no 0.023 0 0
1 133 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 TRP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 ASN QB 23 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.055 0 0
1 137 LEU QD 8 no 100.0 99.9 5.433 5.436 0.003 19 7 no 0.090 0 0
1 139 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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