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 |
|
|
575119 |
2m70   |
19167 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m70
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 11.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.932
_Stereo_assign_list.Total_e_high_states 375.853
_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 42 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 LEU QD 23 no 100.0 100.0 0.775 0.775 0.000 9 2 no 0.000 0 0
1 43 ARG QB 31 no 100.0 0.0 0.000 0.023 0.023 8 4 no 0.322 0 0
1 43 ARG QG 68 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.062 0 0
1 45 MET QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 45 MET QG 86 no 0.0 0.0 0.000 0.015 0.015 2 0 no 0.479 0 0
1 46 GLN QB 44 no 95.0 0.0 0.000 0.037 0.037 6 0 no 0.228 0 0
1 49 VAL QG 9 no 100.0 100.0 12.722 12.727 0.004 17 2 no 0.150 0 0
1 50 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 51 LYS QB 65 no 0.0 0.0 0.000 0.069 0.069 4 0 no 0.612 0 3
1 51 LYS QG 43 no 100.0 0.0 0.000 0.043 0.043 6 0 no 0.394 0 0
1 56 VAL QG 8 no 100.0 99.9 21.544 21.570 0.026 23 4 no 0.306 0 0
1 57 GLN QB 48 no 95.0 0.0 0.000 0.033 0.033 6 2 no 0.431 0 0
1 58 ASP QB 42 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.372 0 0
1 59 SER QB 64 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.863 0 1
1 60 SER QB 47 no 0.0 0.0 0.000 0.074 0.074 6 2 no 0.470 0 0
1 61 SER QB 85 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.077 0 0
1 63 SER QB 63 no 100.0 0.0 0.000 0.103 0.103 4 0 no 0.374 0 0
1 68 GLU QB 17 no 100.0 0.0 0.000 0.121 0.121 10 0 no 0.950 0 3
1 69 LYS QB 27 no 95.0 0.0 0.000 0.091 0.091 8 0 no 0.761 0 1
1 69 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 70 GLU QB 62 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.120 0 0
1 70 GLU QG 61 no 100.0 0.0 0.000 0.045 0.045 4 0 no 0.708 0 1
1 71 GLU QB 26 no 100.0 0.0 0.000 0.048 0.048 8 0 no 0.508 0 1
1 71 GLU QG 15 no 100.0 0.0 0.000 0.089 0.089 12 4 no 0.846 0 1
1 72 VAL QG 1 no 100.0 99.5 16.552 16.632 0.080 32 2 no 0.882 0 2
1 73 ASP QB 83 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.142 0 0
1 75 ARG QB 46 no 100.0 0.0 0.000 0.052 0.052 6 2 no 0.882 0 1
1 78 TYR QB 41 no 100.0 0.0 0.000 0.039 0.039 6 0 no 0.540 0 1
1 78 TYR QD 25 yes 95.0 95.2 2.372 2.492 0.120 8 0 yes 1.012 1 1
1 78 TYR QE 69 yes 95.0 82.3 12.667 15.395 2.727 3 0 yes 5.368 4 4
1 79 VAL QG 7 no 100.0 99.9 15.267 15.289 0.022 25 4 no 0.366 0 0
1 80 GLY QA 40 no 95.0 0.0 0.000 0.046 0.046 6 0 no 0.415 0 0
1 81 ASN QB 50 no 100.0 0.0 0.000 0.076 0.076 6 4 no 0.633 0 1
1 82 VAL QG 11 no 100.0 100.0 10.117 10.117 0.000 16 0 no 0.000 0 0
1 83 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 84 TYR QB 60 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.097 0 0
1 84 TYR QD 22 yes 85.0 80.7 15.130 18.754 3.625 9 0 yes 3.446 13 14
1 84 TYR QE 90 yes 85.0 79.3 2.837 3.576 0.739 1 0 yes 2.731 3 3
1 86 CYS QB 81 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.153 0 0
1 88 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 91 VAL QG 13 no 100.0 100.0 8.972 8.975 0.003 13 0 no 0.247 0 0
1 95 PHE QE 18 no 100.0 99.0 53.860 54.385 0.525 10 3 yes 1.967 3 7
1 98 CYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 99 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 101 VAL QG 5 no 100.0 99.9 45.807 45.831 0.023 30 0 no 0.501 0 1
1 102 ASN QB 45 no 0.0 0.0 0.000 0.058 0.058 6 2 no 0.909 0 1
1 104 VAL QG 6 no 100.0 99.8 5.171 5.180 0.008 25 2 no 0.233 0 0
1 106 ILE QG 38 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.152 0 0
1 107 LEU QD 51 no 100.0 100.0 3.596 3.596 0.000 5 0 no 0.000 0 0
1 110 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 111 PHE QB 59 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.363 0 0
1 112 GLY QA 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 113 GLN QG 78 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.251 0 0
1 114 PRO QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 114 PRO QD 77 no 100.0 0.0 0.000 0.024 0.024 2 0 no 0.197 0 0
1 114 PRO QG 49 no 100.0 0.0 0.000 0.023 0.023 6 4 no 0.176 0 0
1 115 LYS QB 56 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.091 0 0
1 116 GLY QA 55 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.103 0 0
1 117 PHE QB 76 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.044 0 0
1 119 TYR QB 37 no 0.0 0.0 0.000 0.019 0.019 6 0 no 0.252 0 0
1 120 VAL QG 12 no 100.0 98.2 3.303 3.365 0.062 14 1 no 0.526 0 3
1 121 GLU QB 24 no 100.0 0.0 0.000 0.048 0.048 8 0 no 0.498 0 0
1 122 PHE QE 36 no 100.0 99.8 23.164 23.215 0.051 6 0 no 0.364 0 0
1 123 VAL QG 14 no 100.0 100.0 8.054 8.055 0.001 13 2 no 0.126 0 0
1 124 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 125 ILE QG 67 no 100.0 0.0 0.000 0.035 0.035 4 4 no 0.294 0 0
1 126 ASP QB 74 no 100.0 0.0 0.000 0.035 0.035 2 0 no 0.702 0 1
1 128 VAL QG 4 no 100.0 99.9 15.713 15.727 0.013 30 0 no 0.346 0 0
1 130 ASN QB 54 no 100.0 0.0 0.000 0.208 0.208 4 0 yes 1.075 1 5
1 132 LEU QB 73 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.104 0 0
1 132 LEU QD 16 no 100.0 91.7 19.258 20.998 1.740 11 0 yes 2.707 9 14
1 133 LEU QD 35 no 100.0 99.8 1.833 1.837 0.004 6 0 no 0.208 0 0
1 134 LEU QD 34 no 100.0 86.1 0.101 0.118 0.016 6 0 no 0.573 0 1
1 135 ASN QB 53 no 100.0 0.0 0.000 0.082 0.082 4 0 yes 1.251 1 1
1 136 GLU QB 72 no 0.0 0.0 0.000 0.024 0.024 2 0 no 0.387 0 0
1 139 LEU QD 10 no 100.0 100.0 5.889 5.889 0.000 16 0 no 0.000 0 0
1 141 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 143 GLN QB 33 no 0.0 0.0 0.000 0.089 0.089 6 0 no 0.865 0 2
1 144 LEU QD 2 no 100.0 98.0 23.126 23.593 0.467 32 3 yes 1.585 3 8
1 145 LYS QB 32 no 100.0 0.0 0.000 0.024 0.024 6 0 no 0.563 0 1
1 146 VAL QG 3 no 100.0 99.9 35.091 35.128 0.037 31 5 no 0.339 0 0
1 149 LYS QB 19 no 0.0 0.0 0.000 0.188 0.188 10 4 no 0.557 0 2
1 149 LYS QD 21 no 100.0 0.0 0.000 0.079 0.079 10 8 no 0.308 0 0
1 149 LYS QE 20 no 100.0 0.0 0.000 0.091 0.091 10 8 no 0.511 0 2
1 149 LYS QG 30 no 100.0 0.0 0.000 0.089 0.089 8 4 no 0.511 0 2
1 150 ARG QB 29 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.018 0 0
1 150 ARG QD 28 no 0.0 0.0 0.000 0.384 0.384 8 4 yes 1.628 2 4
1 152 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 153 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
stop_
save_
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