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 |
|
|
547658 |
2lvl   |
17534 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_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 1.052
_Stereo_assign_list.Total_e_high_states 368.264
_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 8 ASP QB 133 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 10 ASN QB 94 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.098 0 0
1 10 ASN QD 138 no 100.0 0.0 0.000 0.005 0.005 4 4 no 0.098 0 0
1 11 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.082 0 0
1 11 GLU QG 110 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 12 ASN QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 40 no 100.0 99.4 4.051 4.075 0.025 17 7 no 0.151 0 0
1 18 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.082 0 0
1 18 MET QG 17 no 100.0 99.5 2.198 2.209 0.011 22 7 no 0.105 0 0
1 19 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QG 87 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.087 0 0
1 20 SER QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 19 no 100.0 99.9 8.028 8.037 0.009 22 8 no 0.102 0 0
1 21 LEU QD 4 no 100.0 99.9 35.640 35.690 0.051 44 16 no 0.169 0 0
1 22 ILE QG 52 no 100.0 99.9 2.501 2.502 0.001 14 1 no 0.074 0 0
1 23 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 24 LYS QB 48 no 100.0 99.8 2.706 2.712 0.007 15 3 no 0.083 0 0
1 24 LYS QD 113 no 100.0 99.7 2.387 2.394 0.007 6 2 no 0.080 0 0
1 24 LYS QG 41 no 100.0 99.4 2.090 2.103 0.013 16 2 no 0.110 0 0
1 25 GLY QA 66 no 100.0 99.6 2.435 2.446 0.010 12 5 no 0.108 0 0
1 26 LYS QE 137 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.063 0 0
1 27 LEU QB 71 no 100.0 100.0 0.560 0.560 0.000 11 6 no 0.000 0 0
1 27 LEU QD 14 no 75.0 0.0 0.000 0.022 0.022 24 8 no 0.108 0 0
1 28 ASP QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 29 GLN QB 61 no 100.0 99.9 1.982 1.983 0.002 12 3 no 0.105 0 0
1 29 GLN QE 39 no 100.0 99.6 2.779 2.790 0.011 17 6 no 0.084 0 0
1 29 GLN QG 22 no 100.0 99.7 4.887 4.901 0.014 21 4 no 0.088 0 0
1 30 VAL QG 31 no 100.0 0.0 0.000 0.005 0.005 18 4 no 0.121 0 0
1 31 VAL QG 6 no 85.0 0.0 0.000 0.041 0.041 38 6 no 0.124 0 0
1 32 TYR QB 77 no 100.0 96.2 0.254 0.264 0.010 10 1 no 0.135 0 0
1 33 ASP QB 88 no 100.0 99.7 1.837 1.842 0.005 8 1 no 0.087 0 0
1 34 ASP QB 80 no 100.0 99.8 5.460 5.473 0.013 10 3 no 0.096 0 0
1 35 GLN QB 33 no 100.0 99.7 2.027 2.033 0.006 18 8 no 0.103 0 0
1 35 GLN QE 45 no 100.0 99.6 2.847 2.860 0.013 16 9 no 0.101 0 0
1 35 GLN QG 32 no 100.0 99.4 4.609 4.636 0.027 18 8 no 0.114 0 0
1 36 LEU QB 38 no 100.0 99.7 1.775 1.780 0.006 17 4 no 0.116 0 0
1 36 LEU QD 5 no 100.0 99.8 26.091 26.134 0.043 39 14 no 0.140 0 0
1 37 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.058 0 0
1 38 HIS QB 7 no 100.0 99.7 8.826 8.855 0.029 37 10 no 0.104 0 0
1 39 LEU QB 21 no 100.0 99.9 7.209 7.214 0.005 21 4 no 0.074 0 0
1 39 LEU QD 8 no 95.0 0.0 0.000 0.020 0.020 28 12 no 0.128 0 0
1 40 LYS QB 91 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.078 0 0
1 40 LYS QE 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 41 GLU QB 135 no 100.0 99.2 0.711 0.716 0.006 4 1 no 0.081 0 0
1 41 GLU QG 50 no 100.0 99.7 3.407 3.417 0.010 15 6 no 0.089 0 0
1 42 LYS QB 29 no 100.0 99.8 1.888 1.892 0.004 19 4 no 0.079 0 0
1 42 LYS QE 95 no 0.0 0.0 0.000 0.002 0.002 8 8 no 0.078 0 0
1 42 LYS QG 37 no 100.0 100.0 3.854 3.856 0.002 17 4 no 0.079 0 0
1 43 VAL QG 3 no 100.0 99.9 23.885 23.904 0.019 47 18 no 0.097 0 0
1 44 ASP QB 36 no 100.0 99.8 5.976 5.985 0.009 17 3 no 0.098 0 0
1 45 GLU QG 109 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.094 0 0
1 46 ASP QB 129 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 47 LYS QB 47 no 100.0 99.2 0.210 0.211 0.002 15 2 no 0.074 0 0
1 47 LYS QG 28 no 100.0 99.4 2.440 2.456 0.016 20 6 no 0.092 0 0
1 48 LYS QB 65 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.078 0 0
1 48 LYS QD 64 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.095 0 0
1 48 LYS QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 68 no 100.0 99.3 1.639 1.650 0.011 11 1 no 0.091 0 0
1 50 LYS QG 76 no 100.0 99.8 2.588 2.593 0.005 10 1 no 0.096 0 0
1 51 VAL QG 27 no 100.0 0.0 0.000 0.012 0.012 20 6 no 0.108 0 0
1 52 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 53 GLY QA 59 no 100.0 99.7 1.695 1.701 0.005 12 1 no 0.087 0 0
1 55 ILE QG 57 no 100.0 99.8 1.042 1.044 0.002 13 3 no 0.081 0 0
1 56 GLY QA 115 no 90.0 99.7 0.120 0.121 0.000 5 0 no 0.048 0 0
1 57 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 GLN QE 49 no 100.0 99.7 1.963 1.970 0.007 15 6 no 0.081 0 0
1 57 GLN QG 74 no 100.0 99.1 0.545 0.550 0.005 10 0 no 0.083 0 0
1 59 PHE QB 12 no 100.0 99.8 3.465 3.472 0.008 25 4 no 0.091 0 0
1 60 PHE QB 9 no 100.0 99.9 4.419 4.422 0.003 26 9 no 0.086 0 0
1 61 VAL QG 2 no 100.0 99.9 43.997 44.042 0.046 51 13 no 0.120 0 0
1 62 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 64 ASP QB 73 no 100.0 99.8 1.627 1.630 0.003 10 0 no 0.082 0 0
1 65 GLY QA 83 no 100.0 99.8 0.886 0.888 0.002 9 4 no 0.072 0 0
1 66 LYS QG 148 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 67 ARG QB 127 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 67 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 68 TRP QB 44 no 100.0 99.9 4.508 4.512 0.005 16 7 no 0.075 0 0
1 70 GLU QB 126 no 100.0 100.0 0.856 0.856 0.000 4 0 no 0.049 0 0
1 70 GLU QG 125 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.091 0 0
1 71 GLU QG 107 no 100.0 98.8 0.539 0.545 0.006 6 0 no 0.084 0 0
1 72 GLU QB 58 no 100.0 99.7 1.949 1.955 0.007 12 1 no 0.125 0 0
1 73 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.070 0 0
1 73 LEU QD 20 no 100.0 0.0 0.000 0.004 0.004 22 10 no 0.097 0 0
1 74 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.053 0 0
1 75 GLU QB 114 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.094 0 0
1 75 GLU QG 63 no 100.0 0.0 0.000 0.007 0.007 12 4 no 0.089 0 0
1 76 PRO QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 76 PRO QD 67 no 100.0 0.0 0.000 0.007 0.007 12 8 no 0.091 0 0
1 77 TYR QB 124 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 78 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 80 ASN QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ASN QB 105 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.093 0 0
1 81 ASN QD 143 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 82 PRO QB 134 no 100.0 99.7 2.730 2.738 0.008 4 1 no 0.082 0 0
1 83 ASP QB 97 no 100.0 99.5 1.507 1.514 0.008 7 1 no 0.081 0 0
1 85 ILE QG 104 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 86 ARG QB 122 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 86 ARG QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 87 GLU QB 75 no 100.0 99.6 2.794 2.805 0.010 10 1 no 0.085 0 0
1 87 GLU QG 69 no 100.0 99.6 2.697 2.708 0.011 11 2 no 0.091 0 0
1 88 LYS QB 43 no 100.0 99.9 1.589 1.591 0.002 16 5 no 0.086 0 0
1 88 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 88 LYS QG 25 no 100.0 99.9 1.164 1.165 0.001 20 4 no 0.076 0 0
1 89 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.060 0 0
1 89 LYS QG 62 no 100.0 99.7 1.541 1.545 0.004 12 4 no 0.120 0 0
1 90 PRO QB 72 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.114 0 0
1 90 PRO QD 96 no 100.0 99.5 1.752 1.761 0.009 7 0 no 0.090 0 0
1 90 PRO QG 79 no 100.0 99.7 6.082 6.098 0.016 10 2 no 0.096 0 0
1 91 LEU QB 23 no 100.0 99.9 1.417 1.418 0.001 21 8 no 0.085 0 0
1 91 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.068 0 0
1 92 ARG QD 84 no 0.0 0.0 0.000 0.007 0.007 8 0 no 0.108 0 0
1 93 TYR QB 51 no 100.0 99.2 0.686 0.692 0.005 14 0 no 0.098 0 0
1 94 GLY QA 98 no 100.0 90.0 0.133 0.147 0.015 7 5 no 0.129 0 0
1 95 LYS QB 42 no 100.0 99.5 1.391 1.398 0.007 16 4 no 0.099 0 0
1 95 LYS QG 16 no 100.0 99.7 3.364 3.374 0.010 22 3 no 0.096 0 0
1 96 VAL QG 1 no 100.0 99.9 52.803 52.837 0.034 60 14 no 0.122 0 0
1 97 TYR QB 30 no 100.0 99.6 2.116 2.124 0.008 18 0 no 0.089 0 0
1 98 SER QB 56 no 100.0 98.9 1.017 1.029 0.012 13 1 no 0.104 0 0
1 101 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 102 ASP QB 121 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.101 0 0
1 103 SER QB 102 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 104 ASP QB 120 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 106 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 106 LYS QG 119 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.080 0 0
1 108 GLU QB 46 no 100.0 99.1 2.976 3.002 0.026 15 2 no 0.123 0 0
1 108 GLU QG 15 no 100.0 99.5 3.927 3.948 0.021 23 8 no 0.115 0 0
1 109 ILE QG 78 no 100.0 99.9 3.829 3.833 0.004 10 2 no 0.084 0 0
1 110 ILE QG 81 no 100.0 99.8 2.448 2.452 0.005 10 4 no 0.087 0 0
1 111 VAL QG 18 no 100.0 0.0 0.000 0.005 0.005 22 8 no 0.128 0 0
1 112 GLU QB 35 no 100.0 92.6 0.234 0.252 0.019 17 3 no 0.108 0 0
1 112 GLU QG 24 no 100.0 99.5 3.409 3.426 0.017 20 2 no 0.096 0 0
1 113 PHE QB 55 no 100.0 99.9 2.612 2.615 0.003 13 0 no 0.080 0 0
1 114 ASN QD 111 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.077 0 0
1 115 ARG QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLU QG 100 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.080 0 0
1 117 TYR QB 54 no 100.0 99.8 3.299 3.306 0.007 14 4 no 0.097 0 0
1 119 ARG QB 34 no 100.0 99.9 0.379 0.379 0.000 18 9 no 0.051 0 0
1 119 ARG QD 13 no 100.0 99.5 3.498 3.516 0.018 25 16 no 0.128 0 0
1 119 ARG QG 70 no 100.0 99.8 4.281 4.289 0.009 11 3 no 0.095 0 0
1 121 VAL QG 11 no 100.0 0.0 0.000 0.017 0.017 26 14 no 0.136 0 0
1 122 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 122 LEU QD 10 no 100.0 0.0 0.000 0.021 0.021 26 14 no 0.134 0 0
1 123 ILE QG 53 no 100.0 99.8 1.789 1.792 0.003 14 4 no 0.088 0 0
1 124 LYS QB 99 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.101 0 0
1 125 ASN QB 118 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 125 ASN QD 117 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.099 0 0
1 126 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 GLU QG 82 no 100.0 99.8 2.368 2.372 0.004 9 0 no 0.099 0 0
1 128 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
stop_
save_
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