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 |
|
|
427028 |
2hgh   |
7194 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hgh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 6.1
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 16.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 42.454
_Stereo_assign_list.Total_e_high_states 382.609
_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 1 G Q2 117 no 100.0 100.0 2.200 2.200 0.000 1 0 no 0.000 0 0
1 2 G Q2 116 no 100.0 100.0 2.073 2.073 0.000 1 0 no 0.000 0 0
1 2 G Q5' 148 no 100.0 100.0 0.923 0.923 0.000 1 1 no 0.000 0 0
1 3 G Q2 115 no 100.0 100.0 2.171 2.171 0.000 1 0 no 0.000 0 0
1 3 G Q5' 147 no 100.0 100.0 0.968 0.968 0.000 1 1 no 0.000 0 0
1 4 C Q4 114 no 100.0 100.0 2.812 2.812 0.000 1 0 no 0.010 0 0
1 4 C Q5' 146 no 100.0 100.0 1.021 1.021 0.000 1 1 no 0.000 0 0
1 6 A Q5' 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 C Q4 113 no 100.0 100.0 2.160 2.160 0.000 1 0 no 0.000 0 0
1 10 C Q4 112 no 100.0 100.0 2.637 2.637 0.000 1 0 no 0.000 0 0
1 10 C Q5' 145 no 100.0 100.0 0.850 0.850 0.000 1 1 no 0.000 0 0
1 11 U Q5' 144 no 100.0 100.0 1.485 1.485 0.000 1 1 no 0.001 0 0
1 12 C Q5' 143 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 G Q2 111 no 100.0 100.0 2.151 2.151 0.000 1 0 no 0.000 0 0
1 16 G Q2 52 no 100.0 100.0 1.872 1.872 0.000 4 0 no 0.000 0 0
1 16 G Q5' 142 no 100.0 100.0 1.075 1.075 0.000 1 1 no 0.000 0 0
1 17 G Q5' 141 no 100.0 100.0 0.852 0.852 0.000 1 1 no 0.000 0 0
1 18 C Q4 110 no 100.0 100.0 2.348 2.348 0.000 1 0 no 0.018 0 0
1 18 C Q5' 140 no 100.0 100.0 2.286 2.286 0.000 1 1 no 0.026 0 0
1 19 C Q4 109 no 100.0 100.0 2.344 2.344 0.000 1 0 no 0.000 0 0
1 19 C Q5' 139 no 100.0 100.0 0.531 0.531 0.000 1 1 no 0.000 0 0
1 20 U Q5' 138 no 100.0 100.0 0.881 0.881 0.000 1 1 no 0.000 0 0
1 21 G Q2 108 no 100.0 100.0 1.982 1.982 0.000 1 0 no 0.000 0 0
1 21 G Q5' 137 no 100.0 100.0 1.130 1.130 0.000 1 1 no 0.000 0 0
1 22 G Q2 107 no 100.0 100.0 2.113 2.113 0.000 1 0 no 0.000 0 0
1 22 G Q5' 136 no 100.0 100.0 0.862 0.862 0.000 1 1 no 0.000 0 0
1 23 U Q5' 135 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 U Q5' 134 no 100.0 100.0 1.136 1.136 0.000 1 1 no 0.000 0 0
1 25 A Q5' 62 no 100.0 100.0 1.053 1.053 0.000 3 0 no 0.000 0 0
1 25 A Q6 106 no 100.0 100.0 1.707 1.707 0.000 1 0 no 0.031 0 0
1 27 U Q5' 74 no 100.0 100.0 5.730 5.731 0.001 2 0 no 0.060 0 0
1 28 A Q5' 133 no 100.0 100.0 1.609 1.609 0.000 1 1 no 0.000 0 0
1 28 A Q6 105 no 100.0 99.9 1.500 1.501 0.001 1 0 no 0.036 0 0
1 29 C Q4 104 no 100.0 100.0 2.140 2.140 0.000 1 0 no 0.000 0 0
1 29 C Q5' 76 no 100.0 100.0 2.125 2.125 0.000 2 1 no 0.000 0 0
1 30 C Q4 103 no 100.0 100.0 2.814 2.814 0.000 1 0 no 0.000 0 0
1 30 C Q5' 132 no 100.0 100.0 1.378 1.378 0.000 1 1 no 0.000 0 0
1 32 C Q4 102 no 100.0 100.0 2.681 2.681 0.000 1 0 no 0.000 0 0
1 36 G Q2 101 no 100.0 99.9 3.249 3.251 0.003 1 0 no 0.058 0 0
1 37 G Q2 100 no 100.0 100.0 2.079 2.079 0.000 1 0 no 0.000 0 0
1 39 G Q2 99 no 100.0 100.0 2.117 2.117 0.000 1 0 no 0.000 0 0
1 40 G Q2 98 no 100.0 100.0 1.921 1.921 0.000 1 0 no 0.000 0 0
1 40 G Q5' 64 no 100.0 99.5 1.652 1.660 0.007 3 1 no 0.123 0 0
1 41 G Q2 97 no 100.0 99.9 2.095 2.096 0.001 1 0 no 0.049 0 0
1 41 G Q5' 131 no 100.0 100.0 0.249 0.249 0.000 1 1 no 0.000 0 0
1 42 A Q5' 45 no 30.0 76.4 0.000 0.000 0.000 5 1 no 0.018 0 0
1 42 A Q6 96 no 100.0 100.0 1.733 1.733 0.000 1 0 no 0.036 0 0
1 43 A Q5' 130 no 100.0 100.0 1.397 1.397 0.000 1 1 no 0.000 0 0
1 43 A Q6 95 no 100.0 99.9 2.013 2.016 0.003 1 0 no 0.060 0 0
1 44 U Q5' 129 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 A Q5' 128 no 100.0 100.0 1.059 1.059 0.000 1 1 no 0.000 0 0
1 45 A Q6 94 no 100.0 100.0 2.851 2.852 0.001 1 0 no 0.033 0 0
1 46 C Q4 93 no 100.0 100.0 2.548 2.548 0.000 1 0 no 0.000 0 0
1 46 C Q5' 127 no 100.0 100.0 1.042 1.042 0.000 1 1 no 0.000 0 0
1 47 C Q4 92 no 100.0 100.0 2.498 2.498 0.000 1 0 no 0.000 0 0
1 47 C Q5' 126 no 100.0 100.0 1.099 1.099 0.000 1 1 no 0.000 0 0
1 48 A Q5' 125 no 100.0 100.0 1.308 1.308 0.000 1 1 no 0.000 0 0
1 48 A Q6 91 no 100.0 100.0 2.716 2.716 0.000 1 0 no 0.019 0 0
1 49 G Q2 90 no 100.0 100.0 2.016 2.016 0.000 1 0 no 0.000 0 0
1 49 G Q5' 124 no 100.0 100.0 0.966 0.966 0.000 1 1 no 0.000 0 0
1 50 G Q2 89 no 100.0 100.0 1.540 1.540 0.000 1 0 no 0.000 0 0
1 50 G Q5' 123 no 100.0 100.0 0.611 0.611 0.000 1 1 no 0.000 0 0
1 51 U Q5' 122 no 100.0 100.0 1.009 1.009 0.000 1 1 no 0.000 0 0
1 52 G Q2 88 no 100.0 100.0 2.154 2.154 0.000 1 0 no 0.000 0 0
1 53 C Q4 87 no 100.0 100.0 2.542 2.542 0.000 1 0 no 0.000 0 0
1 53 C Q5' 121 no 100.0 100.0 1.009 1.009 0.000 1 1 no 0.000 0 0
1 54 C Q4 86 no 100.0 100.0 2.355 2.355 0.000 1 0 no 0.000 0 0
1 54 C Q5' 120 no 100.0 100.0 0.912 0.912 0.000 1 1 no 0.000 0 0
1 55 C Q4 85 no 100.0 100.0 2.426 2.426 0.000 1 0 no 0.000 0 0
1 55 C Q5' 119 no 100.0 100.0 0.932 0.932 0.000 1 1 no 0.000 0 0
2 2 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 3 VAL QG 6 no 100.0 95.6 29.848 31.222 1.374 21 3 no 0.075 0 0
2 4 CYS QB 30 no 100.0 100.0 1.205 1.205 0.000 7 3 no 0.000 0 0
2 6 PHE QB 26 no 100.0 27.9 0.397 1.421 1.024 8 0 yes 0.980 0 20
2 10 GLY QA 54 yes 100.0 99.9 1.363 1.365 0.001 4 3 no 0.057 0 0
2 11 LYS QB 12 no 100.0 0.0 0.000 1.940 1.940 11 3 yes 1.112 20 40
2 11 LYS QG 25 no 100.0 0.0 0.000 0.780 0.780 8 0 yes 0.927 0 20
2 13 PHE QB 38 no 100.0 57.6 0.006 0.010 0.004 6 0 no 0.118 0 0
2 15 LYS QD 37 no 100.0 0.0 0.000 0.990 0.990 6 0 yes 1.212 10 20
2 15 LYS QE 24 no 100.0 0.0 0.000 1.473 1.473 8 0 yes 1.064 6 38
2 15 LYS QG 61 no 65.0 84.2 0.701 0.833 0.132 3 0 yes 1.235 13 13
2 16 HIS QB 84 no 100.0 100.0 0.614 0.614 0.000 1 0 no 0.000 0 0
2 17 ASN QD 51 no 100.0 0.0 0.000 1.146 1.146 4 0 yes 1.400 5 21
2 18 GLN QE 73 no 0.0 0.0 0.000 0.152 0.152 2 0 yes 1.207 2 2
2 18 GLN QG 72 no 95.0 96.7 1.312 1.357 0.045 2 0 no 0.678 0 2
2 19 LEU QB 60 no 100.0 100.0 1.351 1.351 0.000 3 0 no 0.000 0 0
2 19 LEU QD 5 no 100.0 97.5 35.071 35.959 0.888 22 10 yes 0.952 0 20
2 21 VAL QG 7 no 100.0 97.6 6.319 6.477 0.159 18 6 no 0.566 0 4
2 22 HIS QB 23 no 100.0 100.0 1.357 1.357 0.000 8 0 no 0.000 0 0
2 23 GLN QB 36 yes 100.0 33.3 0.501 1.506 1.005 6 0 yes 1.035 11 20
2 23 GLN QE 15 no 100.0 100.0 0.729 0.729 0.000 10 2 no 0.011 0 0
2 23 GLN QG 40 yes 100.0 99.8 0.678 0.679 0.001 6 2 no 0.164 0 0
2 24 PHE QB 55 no 100.0 0.0 0.000 1.442 1.442 4 4 yes 0.640 0 20
2 25 SER QB 71 no 0.0 0.0 0.000 0.393 0.393 2 0 yes 0.650 0 20
2 26 HIS QB 83 no 100.0 100.0 0.757 0.757 0.000 1 0 no 0.000 0 0
2 28 GLN QE 50 no 100.0 87.0 0.700 0.805 0.105 4 0 yes 1.312 1 1
2 29 GLN QB 70 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.163 0 0
2 29 GLN QE 9 no 100.0 53.6 1.683 3.140 1.457 15 7 yes 1.259 20 20
2 29 GLN QG 35 no 100.0 0.0 0.000 0.453 0.453 6 0 yes 0.717 0 20
2 30 LEU QB 42 yes 100.0 100.0 1.090 1.090 0.000 6 4 no 0.000 0 0
2 30 LEU QD 22 no 60.0 0.5 0.038 6.948 6.911 9 4 yes 1.069 55 80
2 31 PRO QB 63 yes 100.0 87.5 0.662 0.757 0.094 3 1 no 0.233 0 0
2 31 PRO QD 17 no 100.0 26.0 2.169 8.348 6.180 10 6 yes 1.884 41 60
2 31 PRO QG 34 yes 100.0 100.0 3.886 3.886 0.000 6 0 no 0.000 0 0
2 32 TYR QB 33 no 100.0 97.9 0.054 0.055 0.001 7 6 no 0.039 0 0
2 33 GLU QB 69 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.122 0 0
2 34 CYS QB 11 no 100.0 99.7 1.809 1.815 0.006 13 4 no 0.090 0 0
2 35 PRO QD 32 no 100.0 99.8 0.444 0.445 0.001 7 4 no 0.100 0 0
2 39 CYS QB 14 no 100.0 99.9 2.586 2.590 0.003 10 0 no 0.078 0 0
2 41 LYS QB 39 no 10.0 100.0 0.002 0.002 0.000 6 2 no 0.000 0 0
2 41 LYS QD 82 no 75.0 77.4 0.058 0.075 0.017 1 0 no 0.579 0 1
2 42 ARG QB 29 yes 100.0 99.5 1.282 1.288 0.006 8 4 no 0.174 0 0
2 42 ARG QG 49 yes 100.0 100.0 0.780 0.780 0.000 4 0 no 0.000 0 0
2 43 PHE QB 18 no 100.0 99.2 0.851 0.858 0.007 10 7 no 0.085 0 0
2 44 SER QB 68 no 100.0 0.0 0.000 0.033 0.033 2 0 no 0.586 0 2
2 45 LEU QD 10 no 40.0 61.6 3.962 6.429 2.467 15 8 yes 1.293 22 48
2 46 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 PRO QD 16 no 100.0 60.0 2.590 4.315 1.725 10 6 no 0.168 0 0
2 46 PRO QG 66 no 100.0 99.9 1.843 1.844 0.001 2 0 no 0.044 0 0
2 48 ARG QB 78 no 30.0 100.0 0.028 0.028 0.000 2 2 no 0.000 0 0
2 49 LEU QB 46 no 100.0 93.6 1.431 1.529 0.098 5 2 no 0.459 0 0
2 49 LEU QD 3 no 100.0 100.0 28.262 28.272 0.010 23 9 no 0.100 0 0
2 51 ARG QB 65 no 100.0 0.0 0.000 0.332 0.332 2 0 yes 1.006 1 9
2 52 HIS QB 48 no 100.0 89.4 0.067 0.075 0.008 4 0 no 0.384 0 0
2 53 GLU QG 59 no 100.0 1.0 0.003 0.342 0.339 3 0 no 0.953 0 9
2 55 VAL QG 2 no 100.0 98.8 5.175 5.236 0.061 24 0 no 0.217 0 0
2 58 GLY QA 28 no 100.0 95.8 0.953 0.994 0.041 8 3 no 0.194 0 0
2 59 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 60 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 60 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 61 CYS QB 21 no 85.0 17.5 0.155 0.887 0.732 9 3 yes 0.914 0 20
2 63 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 63 LYS QG 31 no 85.0 21.9 0.209 0.952 0.744 7 4 yes 1.386 3 5
2 67 CYS QB 20 no 45.0 51.4 0.326 0.635 0.308 9 0 yes 1.087 3 9
2 69 PHE QB 27 no 100.0 99.2 3.268 3.293 0.025 8 2 no 0.039 0 0
2 69 PHE QD 118 no 100.0 95.2 13.681 14.370 0.689 1 1 no 0.000 0 0
2 70 VAL QG 8 no 100.0 100.0 10.561 10.564 0.003 18 9 no 0.065 0 0
2 71 GLY QA 19 no 55.0 7.5 0.017 0.229 0.212 9 0 no 0.530 0 8
2 74 TRP QB 58 no 100.0 100.0 2.215 2.215 0.000 3 0 no 0.006 0 0
2 76 LEU QB 57 no 100.0 72.1 1.183 1.640 0.457 3 0 yes 0.706 0 20
2 76 LEU QD 44 no 100.0 100.0 5.493 5.493 0.000 5 0 no 0.000 0 0
2 78 LEU QB 43 no 100.0 99.4 3.557 3.577 0.020 5 0 no 0.168 0 0
2 78 LEU QD 1 no 100.0 99.9 25.249 25.266 0.017 24 0 no 0.113 0 0
2 79 LYS QG 80 no 55.0 79.2 0.053 0.067 0.014 1 0 no 0.528 0 1
2 80 HIS QB 13 no 100.0 99.9 3.357 3.359 0.002 10 0 no 0.050 0 0
2 81 VAL QG 4 no 100.0 60.8 8.402 13.813 5.411 22 6 yes 1.557 40 104
2 84 CYS QB 56 no 70.0 11.1 0.060 0.534 0.475 3 0 yes 0.986 0 14
2 85 HIS QB 53 yes 100.0 100.0 2.063 2.063 0.000 4 2 no 0.000 0 0
stop_
save_
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