NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381768 |
1j6y   |
4670 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j6y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.9
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.778
_Stereo_assign_list.Total_e_high_states 175.383
_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 24 ARG QB 95 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.170 0 0
1 25 ASP QB 55 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.234 0 0
1 26 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QG 25 no 20.0 85.4 0.003 0.004 0.001 9 4 no 0.058 0 0
1 27 VAL QG 5 no 95.0 95.3 0.194 0.204 0.010 18 13 no 0.145 0 0
1 28 LYS QB 29 no 100.0 99.0 1.918 1.937 0.020 8 2 no 0.191 0 0
1 28 LYS QG 28 no 100.0 99.7 3.077 3.086 0.009 8 2 no 0.173 0 0
1 30 SER QB 32 no 90.0 23.1 0.497 2.150 1.653 7 5 no 0.049 0 0
1 31 HIS QB 60 no 5.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 LEU QD 1 no 100.0 96.7 8.402 8.693 0.291 22 10 yes 0.599 0 18
1 36 HIS QB 30 no 100.0 99.9 2.167 2.168 0.002 8 3 no 0.087 0 0
1 37 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 37 GLN QG 42 no 90.0 100.0 0.614 0.614 0.000 5 0 no 0.046 0 0
1 38 GLY QA 53 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 46 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 59 GLU QB 52 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.148 0 0
1 59 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 63 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.022 0 0
1 64 GLN QB 16 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.073 0 0
1 64 GLN QG 105 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 65 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QB 66 no 100.0 3.9 0.000 0.000 0.000 3 0 no 0.068 0 0
1 66 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QE 65 no 25.0 99.8 0.013 0.013 0.000 3 0 no 0.022 0 0
1 66 LYS QG 89 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 67 SER QB 104 no 25.0 86.1 0.000 0.000 0.000 1 0 no 0.027 0 0
1 70 GLU QB 35 no 100.0 0.0 0.000 0.039 0.039 6 0 no 0.232 0 0
1 70 GLU QG 50 no 100.0 97.9 0.213 0.217 0.004 4 0 no 0.087 0 0
1 71 ASP QB 49 no 75.0 99.7 0.071 0.071 0.000 4 0 no 0.029 0 0
1 73 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 SER QB 64 no 95.0 4.1 0.000 0.004 0.004 3 0 no 0.100 0 0
1 75 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 76 LYS QB 48 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.225 0 0
1 76 LYS QD 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 76 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 ASN QB 47 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.229 0 0
1 79 PHE QB 41 no 20.0 67.8 0.003 0.004 0.001 5 0 no 0.149 0 0
1 79 PHE QD 18 no 90.0 89.5 10.800 12.074 1.274 10 4 yes 3.070 5 10
1 79 PHE QE 6 no 90.0 86.5 12.802 14.808 2.005 17 5 yes 3.400 7 8
1 80 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 80 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.085 0 0
1 85 ARG QB 83 no 85.0 100.0 0.483 0.483 0.000 2 0 no 0.051 0 0
1 85 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 23 no 95.0 98.3 0.652 0.663 0.011 9 0 no 0.359 0 0
1 87 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 88 ASP QB 33 no 90.0 99.7 1.547 1.552 0.004 7 6 no 0.593 0 3
1 89 CYS QB 43 no 15.0 100.0 0.003 0.003 0.000 5 2 no 0.000 0 0
1 90 SER QB 46 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.124 0 0
1 93 LYS QB 81 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.094 0 0
1 94 ARG QB 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 94 ARG QD 102 no 70.0 99.9 0.355 0.355 0.000 1 0 no 0.088 0 0
1 94 ARG QG 79 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.145 0 0
1 95 GLY QA 15 no 100.0 100.0 1.879 1.879 0.000 10 0 no 0.042 0 0
1 96 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ASP QB 38 no 100.0 99.9 0.146 0.146 0.000 6 2 no 0.049 0 0
1 98 LEU QB 39 no 70.0 95.9 0.039 0.041 0.002 6 3 no 0.125 0 0
1 98 LEU QD 10 no 80.0 99.3 0.777 0.783 0.005 12 5 no 0.205 0 0
1 99 GLY QA 8 no 75.0 5.2 0.000 0.009 0.009 13 6 no 0.173 0 0
1 100 SER QB 68 no 100.0 100.0 0.636 0.636 0.000 3 2 no 0.000 0 0
1 101 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 101 PHE QD 26 no 100.0 100.0 10.567 10.568 0.001 9 7 no 0.072 0 0
1 101 PHE QE 4 no 100.0 100.0 12.518 12.522 0.004 18 12 no 0.125 0 0
1 102 GLY QA 19 no 80.0 96.3 0.420 0.436 0.016 10 5 no 0.097 0 0
1 103 ARG QD 63 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.000 0 0
1 104 GLY QA 77 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 105 GLN QB 11 no 95.0 99.3 0.838 0.844 0.006 12 8 no 0.103 0 0
1 105 GLN QG 56 no 95.0 96.0 0.458 0.477 0.019 4 1 no 0.243 0 0
1 106 MET QB 22 no 100.0 99.4 3.250 3.271 0.021 10 8 no 0.243 0 0
1 107 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.080 0 0
1 107 GLN QG 99 no 40.0 100.0 0.068 0.068 0.000 2 2 no 0.023 0 0
1 109 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 109 PRO QD 58 no 60.0 100.0 0.067 0.067 0.000 4 2 no 0.023 0 0
1 109 PRO QG 45 no 15.0 97.1 0.011 0.012 0.000 4 0 no 0.067 0 0
1 110 PHE QB 74 no 100.0 100.0 0.021 0.021 0.000 2 0 no 0.000 0 0
1 110 PHE QD 7 no 100.0 100.0 23.609 23.614 0.005 16 8 no 0.159 0 0
1 110 PHE QE 3 no 100.0 100.0 33.442 33.449 0.007 18 9 no 0.131 0 0
1 111 GLU QG 62 no 95.0 17.7 0.008 0.043 0.035 4 4 no 0.000 0 0
1 112 GLU QB 96 no 50.0 56.7 0.108 0.190 0.082 2 1 no 0.000 0 0
1 112 GLU QG 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
1 115 TYR QB 44 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.073 0 0
1 115 TYR QD 13 yes 95.0 97.7 15.592 15.959 0.366 11 6 yes 1.831 3 4
1 115 TYR QE 2 yes 95.0 97.2 16.989 17.478 0.488 19 10 yes 2.153 3 3
1 117 LEU QB 98 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.052 0 0
1 117 LEU QD 9 no 100.0 0.0 0.000 0.001 0.001 13 8 no 0.099 0 0
1 119 VAL QG 14 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.203 0 0
1 120 GLY QA 72 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 121 ASP QB 21 no 90.0 99.9 1.600 1.603 0.002 10 6 no 0.099 0 0
1 122 ILE QG 71 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 123 SER QB 12 no 50.0 100.0 0.119 0.119 0.000 11 4 no 0.000 0 0
1 124 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 VAL QG 24 no 60.0 99.7 0.092 0.092 0.000 9 2 no 0.056 0 0
1 127 ASP QB 31 no 40.0 100.0 0.044 0.044 0.000 7 3 no 0.000 0 0
1 130 SER QB 101 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.046 0 0
1 131 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 132 VAL QG 20 no 100.0 100.0 0.840 0.840 0.000 10 6 no 0.000 0 0
1 133 HIS QB 17 no 80.0 100.0 0.238 0.238 0.000 10 4 no 0.000 0 0
1 134 ILE QG 69 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 135 ILE QG 57 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.189 0 0
1 136 LYS QD 61 no 100.0 0.0 0.000 0.305 0.305 4 4 no 0.000 0 0
1 136 LYS QE 97 no 55.0 99.8 0.376 0.377 0.001 2 2 no 0.000 0 0
1 136 LYS QG 100 no 15.0 99.5 0.040 0.040 0.000 1 0 no 0.045 0 0
stop_
save_
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