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 |
|
|
481380 |
1bvm   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bvm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 47
_Stereo_assign_list.Swap_percentage 44.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.709
_Stereo_assign_list.Total_e_high_states 63.209
_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 4 GLN QB 87 yes 100.0 100.0 0.650 0.650 0.000 3 0 no 0.000 0 0
1 4 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 PHE QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 6 ASN QD 32 no 35.0 100.0 0.051 0.051 0.000 9 0 no 0.007 0 0
1 7 GLY QA 57 yes 100.0 100.0 0.940 0.940 0.000 6 0 no 0.000 0 0
1 8 MET QB 44 yes 100.0 100.0 0.205 0.205 0.000 7 0 no 0.004 0 0
1 8 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 9 ILE QG 84 yes 100.0 100.0 0.297 0.297 0.000 4 0 no 0.000 0 0
1 10 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 11 CYS QB 21 yes 100.0 99.8 0.989 0.991 0.002 10 0 no 0.088 0 0
1 14 PRO QB 86 yes 100.0 100.0 0.389 0.389 0.000 3 0 no 0.028 0 0
1 14 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 15 SER QB 67 yes 100.0 100.0 0.675 0.675 0.000 5 0 no 0.028 0 0
1 16 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 17 GLU QB 38 yes 100.0 100.0 0.752 0.753 0.000 8 0 no 0.059 0 0
1 17 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 102 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.154 0 0
1 26 GLY QA 2 yes 100.0 99.8 1.735 1.739 0.004 15 0 no 0.093 0 0
1 27 CYS QB 52 yes 100.0 100.0 0.696 0.696 0.000 6 0 no 0.002 0 0
1 28 TYR QB 9 yes 100.0 100.0 0.647 0.647 0.000 13 4 no 0.000 0 0
1 29 CYS QB 43 yes 100.0 99.9 0.381 0.382 0.000 7 0 no 0.046 0 0
1 33 GLY QA 82 yes 100.0 100.0 1.087 1.087 0.000 4 0 no 0.000 0 0
1 35 GLY QA 69 yes 100.0 100.0 1.657 1.658 0.000 5 1 no 0.064 0 0
1 37 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.062 0 0
1 41 LEU QB 31 yes 100.0 100.0 0.928 0.928 0.000 9 0 no 0.026 0 0
1 42 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 43 ARG QD 14 no 5.0 0.0 0.000 0.039 0.039 12 4 no 0.206 0 0
1 43 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 44 CYS QB 30 yes 100.0 100.0 1.476 1.477 0.000 9 0 no 0.034 0 0
1 45 CYS QB 26 yes 100.0 100.0 0.807 0.807 0.000 10 4 no 0.000 0 0
1 46 GLN QB 13 yes 100.0 100.0 1.407 1.407 0.000 12 4 no 0.000 0 0
1 46 GLN QE 8 no 100.0 0.0 0.000 0.006 0.006 14 8 no 0.090 0 0
1 46 GLN QG 25 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.090 0 0
1 48 HIS QB 42 yes 100.0 99.4 0.165 0.166 0.001 7 0 no 0.067 0 0
1 49 ASP QB 66 yes 100.0 100.0 1.897 1.897 0.001 5 0 no 0.069 0 0
1 50 ASN QB 65 yes 100.0 99.5 0.108 0.108 0.001 5 0 no 0.033 0 0
1 50 ASN QD 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 51 CYS QB 64 yes 100.0 100.0 0.107 0.107 0.000 5 0 no 0.005 0 0
1 52 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.014 0 0
1 53 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 53 LYS QG 78 no 0.0 0.0 0.000 0.044 0.044 4 0 no 0.237 0 0
1 54 GLN QB 1 yes 100.0 100.0 1.753 1.753 0.000 17 2 no 0.032 0 0
1 54 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 57 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 SER QB 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 61 CYS QB 19 yes 100.0 100.0 0.793 0.793 0.000 10 0 no 0.023 0 0
1 62 LYS QB 76 yes 100.0 100.0 0.182 0.182 0.000 4 0 no 0.018 0 0
1 64 LEU QB 51 yes 100.0 100.0 0.743 0.743 0.000 6 0 no 0.051 0 0
1 67 ASN QB 99 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 67 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 CYS QB 50 yes 100.0 71.0 0.103 0.145 0.042 6 0 no 0.203 0 0
1 79 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ASN QB 24 no 100.0 28.5 0.097 0.341 0.244 10 4 no 0.438 0 0
1 80 ASN QD 12 no 100.0 0.0 0.000 0.182 0.182 12 4 no 0.438 0 0
1 81 GLU QG 48 no 95.0 0.0 0.000 0.014 0.014 6 0 no 0.160 0 0
1 82 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 84 CYS QB 46 yes 100.0 100.0 4.061 4.061 0.000 7 2 no 0.033 0 0
1 85 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 86 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QB 63 yes 100.0 99.9 0.673 0.673 0.001 5 0 no 0.043 0 0
1 88 ASN QB 62 yes 100.0 100.0 0.123 0.123 0.000 5 0 no 0.012 0 0
1 88 ASN QD 3 no 100.0 31.9 1.361 4.264 2.903 15 2 no 0.017 0 0
1 89 ASN QB 33 no 100.0 0.2 0.000 0.002 0.002 9 2 no 0.163 0 0
1 89 ASN QD 45 no 15.0 100.0 0.055 0.055 0.000 7 2 no 0.000 0 0
1 92 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 94 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 97 ASN QB 23 yes 100.0 99.3 0.911 0.917 0.006 10 4 no 0.076 0 0
1 97 ASN QD 7 no 100.0 99.7 1.814 1.820 0.006 14 4 no 0.076 0 0
1 98 CYS QB 36 yes 100.0 100.0 0.685 0.685 0.000 8 0 no 0.019 0 0
1 99 ASP QB 29 yes 100.0 100.0 1.342 1.342 0.000 9 0 no 0.033 0 0
1 100 ARG QB 6 yes 100.0 100.0 1.869 1.869 0.001 14 2 no 0.053 0 0
1 100 ARG QD 59 no 0.0 0.0 0.000 0.026 0.026 6 2 no 0.187 0 0
1 101 ASN QB 34 yes 100.0 91.5 0.643 0.703 0.060 9 4 no 0.381 0 0
1 101 ASN QD 39 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.083 0 0
1 105 CYS QB 40 yes 100.0 100.0 0.100 0.100 0.000 7 0 no 0.011 0 0
1 106 PHE QB 10 yes 100.0 100.0 2.461 2.462 0.001 12 0 no 0.055 0 0
1 107 SER QB 18 yes 100.0 100.0 0.461 0.461 0.000 10 0 no 0.021 0 0
1 108 LYS QB 17 yes 100.0 100.0 1.573 1.573 0.000 10 0 no 0.023 0 0
1 110 PRO QB 68 yes 100.0 100.0 0.913 0.913 0.000 5 1 no 0.043 0 0
1 110 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 110 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 TYR QB 28 yes 100.0 100.0 0.106 0.106 0.000 9 0 no 0.000 0 0
1 112 ASN QB 27 yes 100.0 100.0 0.795 0.795 0.000 9 0 no 0.035 0 0
1 112 ASN QD 70 no 60.0 100.0 0.582 0.582 0.000 5 3 no 0.000 0 0
1 115 HIS QB 16 yes 100.0 99.9 1.908 1.909 0.001 10 0 no 0.053 0 0
1 116 LYS QB 89 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.086 0 0
1 117 ASN QB 58 yes 100.0 100.0 0.510 0.510 0.000 6 2 no 0.023 0 0
1 117 ASN QD 22 no 100.0 76.9 1.161 1.511 0.350 10 2 no 0.018 0 0
1 118 LEU QB 47 no 100.0 0.0 0.000 0.074 0.074 6 0 no 0.293 0 0
1 119 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LYS QB 72 yes 100.0 100.0 0.700 0.700 0.000 4 0 no 0.000 0 0
1 121 LYS QB 71 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.065 0 0
1 122 ASN QB 5 yes 100.0 95.0 0.600 0.632 0.032 14 0 no 0.214 0 0
1 122 ASN QD 4 no 100.0 100.0 2.842 2.842 0.000 14 0 no 0.036 0 0
1 123 CYS QB 15 yes 100.0 82.1 7.535 9.176 1.641 11 1 no 0.255 0 0
stop_
save_
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