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 |
|
|
596210 |
2n32   |
25175 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n32
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.421
_Stereo_assign_list.Total_e_high_states 221.629
_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 6 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 7 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 VAL QG 34 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.100 0 0
1 9 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.075 0 0
1 10 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 11 ASP QB 65 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.069 0 0
1 13 GLY QA 116 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.079 0 0
1 14 SER QB 102 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.069 0 0
1 15 TYR QB 76 no 100.0 99.6 1.690 1.697 0.007 6 0 no 0.091 0 0
1 17 ASN QB 95 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 18 PHE QB 33 no 100.0 99.8 2.466 2.472 0.006 12 0 no 0.107 0 0
1 19 ILE QG 94 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 20 TYR QB 8 no 100.0 100.0 7.107 7.109 0.003 21 0 no 0.087 0 0
1 21 ASP QB 20 no 100.0 99.3 0.864 0.870 0.006 14 0 no 0.082 0 0
1 22 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASN QD 115 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
1 23 LYS QB 43 no 100.0 100.0 4.557 4.558 0.001 11 0 no 0.070 0 0
1 23 LYS QG 67 no 100.0 100.0 0.579 0.579 0.000 7 0 no 0.027 0 0
1 24 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 25 TYR QB 26 no 100.0 99.9 3.357 3.362 0.004 13 0 no 0.076 0 0
1 26 PHE QB 28 no 100.0 99.8 1.861 1.865 0.004 13 1 no 0.084 0 0
1 27 VAL QG 2 no 100.0 100.0 28.467 28.477 0.011 36 5 no 0.107 0 0
1 29 ASP QB 35 no 100.0 99.7 2.395 2.403 0.007 12 1 no 0.076 0 0
1 30 LYS QB 84 no 100.0 99.9 2.889 2.893 0.004 5 0 no 0.083 0 0
1 31 GLU QG 27 no 100.0 99.8 2.364 2.369 0.005 13 1 no 0.080 0 0
1 33 PRO QB 68 no 100.0 99.9 3.706 3.710 0.004 7 1 no 0.071 0 0
1 33 PRO QD 46 no 100.0 99.8 3.515 3.521 0.007 11 4 no 0.096 0 0
1 34 GLN QB 13 no 100.0 99.8 2.482 2.487 0.005 18 5 no 0.072 0 0
1 34 GLN QE 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.060 0 0
1 34 GLN QG 60 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.069 0 0
1 36 ASN QB 24 no 100.0 99.8 0.671 0.672 0.001 14 4 no 0.075 0 0
1 36 ASN QD 45 no 100.0 98.8 0.617 0.625 0.008 11 4 no 0.082 0 0
1 37 VAL QG 1 no 100.0 100.0 36.829 36.844 0.015 46 10 no 0.108 0 0
1 38 ASN QB 23 no 100.0 99.4 1.058 1.065 0.006 14 4 no 0.085 0 0
1 38 ASN QD 56 no 100.0 99.5 1.441 1.448 0.007 9 3 no 0.085 0 0
1 39 ASN QB 81 no 100.0 100.0 1.909 1.910 0.000 6 2 no 0.057 0 0
1 39 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.066 0 0
1 40 SER QB 75 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 41 LYS QB 32 no 100.0 99.8 1.373 1.377 0.003 12 0 no 0.078 0 0
1 43 LYS QG 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 44 PHE QB 59 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.075 0 0
1 45 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QB 90 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.078 0 0
1 46 LYS QE 120 no 0.0 0.0 0.000 0.004 0.004 2 2 no 0.088 0 0
1 46 LYS QG 89 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 47 LEU QB 16 no 100.0 99.2 0.785 0.791 0.006 17 5 no 0.081 0 0
1 47 LEU QD 38 no 100.0 100.0 2.636 2.637 0.001 12 3 no 0.080 0 0
1 48 LEU QB 50 no 100.0 98.6 0.494 0.501 0.007 10 4 no 0.113 0 0
1 48 LEU QD 4 no 100.0 99.6 8.256 8.289 0.032 28 6 no 0.114 0 0
1 50 VAL QG 31 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.091 0 0
1 51 ASP QB 25 no 100.0 0.0 0.000 0.002 0.002 14 6 no 0.064 0 0
1 52 MET QG 6 no 100.0 99.9 2.310 2.312 0.002 22 4 no 0.068 0 0
1 53 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.061 0 0
1 54 SER QB 88 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 55 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 55 GLU QG 42 no 100.0 99.8 1.681 1.684 0.003 11 0 no 0.084 0 0
1 56 LYS QB 21 no 100.0 99.8 3.981 3.988 0.007 14 2 no 0.105 0 0
1 57 LEU QB 55 no 100.0 100.0 1.680 1.681 0.001 9 2 no 0.072 0 0
1 57 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 58 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.062 0 0
1 58 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.066 0 0
1 60 SER QB 112 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 62 ASN QB 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
1 62 ASN QD 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 64 ASN QB 14 no 100.0 99.9 1.215 1.216 0.001 18 6 no 0.061 0 0
1 64 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.048 0 0
1 65 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 66 VAL QG 98 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.086 0 0
1 68 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 VAL QG 9 no 100.0 0.0 0.000 0.011 0.011 20 8 no 0.105 0 0
1 70 LEU QB 62 no 100.0 98.4 0.524 0.533 0.008 8 3 no 0.078 0 0
1 70 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.060 0 0
1 71 ASN QB 48 no 100.0 99.9 0.284 0.284 0.000 10 2 no 0.065 0 0
1 71 ASN QD 17 no 100.0 99.8 4.808 4.821 0.012 16 6 no 0.081 0 0
1 72 ASN QB 53 no 100.0 99.5 0.823 0.827 0.004 9 1 no 0.083 0 0
1 72 ASN QD 83 no 100.0 99.7 1.451 1.456 0.005 5 0 no 0.091 0 0
1 73 ILE QG 18 no 100.0 99.7 3.844 3.856 0.012 15 0 no 0.097 0 0
1 74 TYR QB 37 no 100.0 99.9 0.567 0.567 0.000 12 3 no 0.062 0 0
1 75 GLU QB 22 no 100.0 99.7 2.427 2.434 0.007 14 4 no 0.078 0 0
1 75 GLU QG 11 no 100.0 99.6 2.350 2.358 0.009 18 0 no 0.082 0 0
1 77 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 79 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 LEU QB 19 no 100.0 99.9 2.972 2.975 0.003 15 2 no 0.104 0 0
1 81 LEU QD 79 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.081 0 0
1 82 CYS QB 5 no 100.0 99.3 1.749 1.760 0.011 27 2 no 0.077 0 0
1 84 GLY QA 41 no 100.0 99.9 4.641 4.647 0.005 11 0 no 0.078 0 0
1 86 ASN QD 12 no 100.0 99.7 2.871 2.879 0.008 18 3 no 0.097 0 0
1 88 ARG QB 51 no 100.0 100.0 1.691 1.692 0.000 9 0 no 0.049 0 0
1 89 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.052 0 0
1 90 TYR QB 10 no 100.0 99.7 1.984 1.990 0.006 19 5 no 0.078 0 0
1 91 LYS QB 44 no 100.0 99.4 1.747 1.758 0.011 11 3 no 0.097 0 0
1 93 LEU QB 15 no 100.0 99.9 5.785 5.790 0.005 18 7 no 0.075 0 0
1 94 PRO QB 52 no 100.0 99.8 2.575 2.579 0.004 9 1 no 0.083 0 0
1 94 PRO QD 29 no 100.0 99.9 3.024 3.027 0.003 13 4 no 0.069 0 0
1 94 PRO QG 103 no 100.0 99.8 1.031 1.033 0.002 3 0 no 0.063 0 0
1 95 GLU QB 72 no 100.0 100.0 3.087 3.089 0.001 6 0 no 0.069 0 0
1 95 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ASP QB 78 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.067 0 0
1 98 LYS QB 30 no 100.0 99.9 2.816 2.819 0.003 13 6 no 0.074 0 0
1 98 LYS QE 64 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.078 0 0
1 98 LYS QG 71 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.069 0 0
1 99 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 101 VAL QG 70 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.086 0 0
1 102 LYS QB 57 no 100.0 100.0 0.855 0.855 0.000 8 0 no 0.044 0 0
1 102 LYS QG 66 no 100.0 99.8 0.864 0.867 0.002 7 0 no 0.070 0 0
1 104 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 104 LEU QD 3 no 100.0 99.8 23.064 23.099 0.035 32 9 no 0.117 0 0
1 105 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 106 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.068 0 0
1 106 LEU QD 7 no 100.0 0.0 0.000 0.008 0.008 22 6 no 0.101 0 0
1 107 GLN QB 69 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.053 0 0
1 107 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.062 0 0
1 107 GLN QG 63 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.062 0 0
1 108 ASN QB 54 no 100.0 99.9 3.101 3.103 0.002 9 2 no 0.076 0 0
1 108 ASN QD 49 no 100.0 99.2 1.022 1.031 0.009 10 3 no 0.085 0 0
1 109 PHE QB 47 no 100.0 99.8 4.012 4.019 0.007 10 1 no 0.076 0 0
stop_
save_
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