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 |
|
|
638893 |
6msp   |
30527 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6msp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.840
_Stereo_assign_list.Total_e_high_states 124.291
_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 11 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLN QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 30 no 100.0 99.0 0.114 0.115 0.001 12 2 no 0.108 0 0
1 22 LEU QD 3 no 100.0 99.9 1.873 1.875 0.002 25 7 no 0.118 0 0
1 23 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 98 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.131 0 0
1 24 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QB 16 no 70.0 99.4 0.271 0.273 0.002 16 5 no 0.132 0 0
1 25 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 ARG QB 53 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.125 0 0
1 26 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0
1 27 GLN QB 72 no 100.0 100.0 0.256 0.256 0.000 6 3 no 0.000 0 0
1 27 GLN QE 6 no 100.0 99.6 0.632 0.635 0.003 21 7 no 0.131 0 0
1 27 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 28 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.060 0 0
1 29 PHE QB 5 no 100.0 99.9 0.361 0.361 0.000 22 7 no 0.064 0 0
1 29 PHE QD 15 yes 100.0 100.0 24.406 24.406 0.000 17 4 no 0.067 0 0
1 29 PHE QE 12 yes 100.0 100.0 40.685 40.686 0.000 18 7 no 0.049 0 0
1 30 GLU QB 71 no 100.0 100.0 0.193 0.193 0.000 6 2 no 0.000 0 0
1 30 GLU QG 18 no 75.0 99.7 0.171 0.171 0.000 15 6 no 0.080 0 0
1 31 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LEU QB 1 no 100.0 42.3 5.060 11.974 6.913 26 11 no 0.043 0 0
1 32 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 33 HIS QB 33 no 100.0 99.4 0.212 0.213 0.001 11 2 no 0.161 0 0
1 34 GLU QB 57 no 90.0 98.7 0.117 0.119 0.002 7 1 no 0.159 0 0
1 34 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.043 0 0
1 36 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QB 75 no 100.0 99.9 0.370 0.370 0.000 5 2 no 0.058 0 0
1 38 GLU QG 44 no 100.0 99.8 0.509 0.510 0.001 9 3 no 0.111 0 0
1 39 ILE QG 31 no 100.0 99.9 0.293 0.293 0.000 12 4 no 0.067 0 0
1 40 VAL QG 8 no 100.0 100.0 10.476 10.476 0.000 21 10 no 0.063 0 0
1 41 VAL QG 7 no 100.0 100.0 8.027 8.028 0.001 21 9 no 0.072 0 0
1 42 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 VAL QG 10 no 100.0 99.4 2.200 2.214 0.014 20 10 no 0.229 0 0
1 44 HIS QB 49 no 100.0 99.9 1.068 1.069 0.001 8 1 no 0.091 0 0
1 45 ILE QG 11 no 100.0 100.0 0.266 0.266 0.000 18 0 no 0.026 0 0
1 46 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 46 ASN QD 52 no 100.0 0.0 0.000 0.014 0.014 8 4 no 0.382 0 0
1 48 GLU QB 56 no 100.0 100.0 0.372 0.372 0.000 7 1 no 0.000 0 0
1 48 GLU QG 65 no 70.0 99.8 0.153 0.153 0.000 6 0 no 0.070 0 0
1 49 ARG QB 43 no 70.0 100.0 0.006 0.006 0.000 9 2 no 0.000 0 0
1 49 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 49 ARG QG 38 no 80.0 99.3 0.112 0.112 0.001 10 1 no 0.103 0 0
1 50 ASP QB 29 no 100.0 94.5 0.656 0.694 0.038 12 2 no 0.246 0 0
1 51 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QG 40 no 25.0 99.8 0.089 0.089 0.000 10 2 no 0.057 0 0
1 52 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 53 ARG QB 42 no 100.0 100.0 0.070 0.070 0.000 9 1 no 0.000 0 0
1 53 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 54 VAL QG 46 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.270 0 0
1 55 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QG 21 no 85.0 99.1 0.758 0.764 0.007 14 4 no 0.185 0 0
1 56 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASN QD 32 no 55.0 99.2 1.138 1.147 0.009 11 2 no 0.206 0 0
1 57 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 SER QB 19 no 100.0 99.8 1.365 1.368 0.003 14 0 no 0.134 0 0
1 59 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 GLU QB 62 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.108 0 0
1 60 GLU QG 87 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.154 0 0
1 61 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 LEU QB 27 no 100.0 99.9 1.360 1.362 0.002 13 4 no 0.091 0 0
1 62 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.053 0 0
1 64 LYS QB 69 no 100.0 100.0 0.770 0.770 0.000 6 1 no 0.000 0 0
1 64 LYS QG 96 no 95.0 100.0 0.025 0.025 0.000 4 1 no 0.000 0 0
1 65 LEU QB 13 no 95.0 93.8 0.463 0.493 0.030 18 8 no 0.284 0 0
1 65 LEU QD 22 no 100.0 0.0 0.000 0.013 0.013 14 6 no 0.245 0 0
1 66 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.006 0 0
1 66 LEU QD 2 no 0.0 0.0 0.000 0.004 0.004 26 14 no 0.138 0 0
1 67 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QD 60 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.120 0 0
1 68 ARG QG 59 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.250 0 0
1 69 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QB 26 no 100.0 98.9 0.489 0.495 0.005 13 4 no 0.166 0 0
1 70 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.024 0 0
1 70 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QG 45 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.276 0 0
1 72 LYS QB 17 no 100.0 100.0 0.367 0.367 0.000 15 2 no 0.027 0 0
1 72 LYS QD 50 no 100.0 99.7 2.662 2.670 0.008 8 2 no 0.180 0 0
1 72 LYS QG 24 no 100.0 99.9 0.856 0.857 0.001 13 3 no 0.074 0 0
1 73 ILE QG 23 no 80.0 99.1 0.361 0.364 0.003 13 1 no 0.166 0 0
1 74 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 75 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 76 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 76 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.032 0 0
1 78 SER QB 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 80 GLU QB 100 no 0.0 0.0 0.000 0.013 0.013 4 4 no 0.382 0 0
1 80 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 83 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 84 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 ASN QD 35 no 85.0 96.8 0.415 0.429 0.014 10 0 no 0.421 0 0
1 85 VAL QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 HIS QB 39 no 90.0 99.8 0.328 0.329 0.001 10 2 no 0.079 0 0
1 87 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.024 0 0
1 90 GLN QB 9 no 90.0 100.0 0.109 0.109 0.000 20 4 no 0.021 0 0
1 90 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 90 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 TRP QB 34 no 10.0 100.0 0.004 0.004 0.000 10 0 no 0.000 0 0
1 94 PHE QB 25 no 100.0 100.0 0.905 0.905 0.000 13 4 no 0.029 0 0
1 94 PHE QD 55 no 70.0 53.3 3.058 5.741 2.683 7 0 yes 2.956 13 19
1 94 PHE QE 121 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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