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 |
|
|
611972 |
2naz   |
18849 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2naz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.351
_Stereo_assign_list.Total_e_high_states 201.594
_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 2 GLU QB 119 no 20.0 37.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 3 ASP QB 118 no 50.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 4 GLU QB 117 no 20.0 100.0 0.012 0.012 0.000 2 0 no 0.000 0 0
1 4 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 90 no 100.0 100.0 0.690 0.690 0.000 4 0 no 0.000 0 0
1 7 GLN QB 89 no 60.0 99.9 0.042 0.042 0.000 4 0 no 0.015 0 0
1 7 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 8 ARG QB 66 no 100.0 100.0 5.738 5.738 0.001 7 2 no 0.042 0 0
1 8 ARG QD 71 no 10.0 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 8 ARG QG 26 no 100.0 99.7 4.175 4.189 0.015 13 3 no 0.178 0 0
1 9 ILE QG 11 no 100.0 99.7 4.393 4.407 0.014 17 0 no 0.117 0 0
1 10 GLU QB 96 no 100.0 100.0 0.012 0.012 0.000 4 2 no 0.122 0 0
1 10 GLU QG 61 no 100.0 100.0 2.852 2.852 0.000 7 0 no 0.031 0 0
1 11 PHE QB 37 no 100.0 100.0 2.933 2.933 0.000 11 4 no 0.000 0 0
1 12 ASP QB 81 no 100.0 100.0 0.382 0.382 0.000 5 0 no 0.000 0 0
1 13 ASP QB 106 no 80.0 100.0 0.438 0.438 0.000 3 1 no 0.000 0 0
1 14 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 14 LEU QD 1 no 100.0 100.0 16.694 16.694 0.000 35 13 no 0.000 0 0
1 15 VAL QG 7 no 100.0 100.0 20.790 20.790 0.000 19 5 no 0.000 0 0
1 16 ILE QG 95 no 100.0 100.0 0.060 0.060 0.000 4 2 no 0.000 0 0
1 17 ASP QB 29 no 30.0 85.6 0.166 0.193 0.028 12 4 no 0.178 0 0
1 18 ASN QB 43 no 50.0 93.5 0.025 0.027 0.002 9 0 no 0.058 0 0
1 19 GLY QA 115 no 90.0 84.7 0.009 0.011 0.002 2 0 no 0.207 0 0
1 20 GLY QA 130 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 21 ARG QB 103 no 100.0 99.5 0.390 0.391 0.002 3 0 no 0.072 0 0
1 21 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ARG QG 102 no 20.0 100.0 0.114 0.114 0.000 3 0 no 0.013 0 0
1 22 SER QB 114 no 30.0 93.8 0.002 0.002 0.000 2 0 no 0.024 0 0
1 23 VAL QG 12 no 100.0 100.0 6.020 6.020 0.000 17 3 no 0.000 0 0
1 25 LEU QB 39 no 100.0 100.0 0.041 0.041 0.000 11 6 no 0.000 0 0
1 25 LEU QD 3 no 100.0 100.0 11.977 11.977 0.000 25 12 no 0.000 0 0
1 26 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 27 GLY QA 101 yes 100.0 100.0 2.819 2.819 0.000 3 0 no 0.012 0 0
1 28 GLU QB 100 no 100.0 99.5 0.901 0.905 0.005 3 0 no 0.079 0 0
1 28 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 29 LEU QB 129 no 100.0 100.0 0.189 0.189 0.000 1 0 no 0.000 0 0
1 29 LEU QD 108 no 100.0 100.0 4.838 4.838 0.000 3 2 no 0.000 0 0
1 30 VAL QG 2 no 100.0 100.0 7.337 7.337 0.000 25 12 no 0.000 0 0
1 31 ASP QB 105 no 100.0 96.7 0.436 0.451 0.015 3 1 no 0.135 0 0
1 32 PHE QB 69 no 100.0 100.0 0.723 0.723 0.000 6 0 no 0.000 0 0
1 34 SER QB 121 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.107 0 0
1 36 GLU QB 41 no 100.0 100.0 0.001 0.001 0.000 10 0 no 0.046 0 0
1 36 GLU QG 55 no 100.0 100.0 0.034 0.034 0.000 8 1 no 0.000 0 0
1 37 TYR QB 50 no 100.0 100.0 5.168 5.170 0.002 9 2 no 0.107 0 0
1 38 ASP QB 28 no 100.0 100.0 0.033 0.033 0.000 12 4 no 0.167 0 0
1 39 LEU QB 59 no 100.0 100.0 2.753 2.754 0.001 8 3 no 0.047 0 0
1 39 LEU QD 9 no 100.0 100.0 3.902 3.902 0.000 18 8 no 0.000 0 0
1 40 LEU QB 36 no 100.0 100.0 0.039 0.039 0.000 11 4 no 0.000 0 0
1 40 LEU QD 5 no 100.0 100.0 2.381 2.381 0.000 24 5 no 0.000 0 0
1 41 TRP QB 20 no 100.0 100.0 0.015 0.015 0.000 14 2 no 0.140 0 0
1 42 LEU QB 64 no 100.0 98.4 0.010 0.010 0.000 7 1 no 0.118 0 0
1 42 LEU QD 30 no 100.0 100.0 4.593 4.593 0.000 12 7 no 0.000 0 0
1 43 LEU QB 25 no 100.0 100.0 0.061 0.061 0.000 14 7 no 0.000 0 0
1 43 LEU QD 4 no 100.0 100.0 9.377 9.377 0.000 25 13 no 0.000 0 0
1 45 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 ASN QB 10 no 100.0 100.0 1.603 1.603 0.000 18 12 no 0.004 0 0
1 48 GLY QA 120 no 100.0 100.0 0.021 0.021 0.000 2 1 no 0.177 0 0
1 49 ARG QB 31 no 100.0 100.0 1.596 1.596 0.000 12 8 no 0.029 0 0
1 49 ARG QD 65 no 60.0 99.7 0.679 0.681 0.002 7 2 no 0.107 0 0
1 49 ARG QG 74 no 90.0 100.0 0.087 0.087 0.000 6 3 no 0.000 0 0
1 50 ILE QG 76 no 70.0 100.0 0.093 0.093 0.000 6 4 no 0.007 0 0
1 51 LEU QB 16 no 100.0 62.6 0.017 0.027 0.010 16 8 no 0.129 0 0
1 51 LEU QD 6 no 100.0 100.0 2.879 2.879 0.000 20 11 no 0.000 0 0
1 52 SER QB 99 no 10.0 100.0 0.051 0.051 0.000 3 0 no 0.000 0 0
1 53 ARG QB 128 no 100.0 100.0 0.922 0.922 0.000 1 0 no 0.000 0 0
1 53 ARG QG 127 no 90.0 100.0 0.062 0.062 0.000 1 0 no 0.000 0 0
1 54 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 49 no 100.0 90.6 0.003 0.003 0.000 9 2 no 0.036 0 0
1 55 ASP QB 14 no 100.0 93.3 0.115 0.123 0.008 16 6 no 0.129 0 0
1 57 PHE QB 48 no 100.0 99.1 0.036 0.036 0.000 9 2 no 0.177 0 0
1 58 GLU QB 80 no 100.0 99.9 3.311 3.316 0.005 5 0 no 0.077 0 0
1 58 GLU QG 63 no 100.0 99.8 2.677 2.683 0.006 7 1 no 0.097 0 0
1 59 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 59 ARG QG 107 no 90.0 98.7 0.699 0.708 0.009 3 2 no 0.299 0 0
1 60 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 LEU QD 18 no 100.0 100.0 1.139 1.139 0.000 15 5 no 0.000 0 0
1 61 ARG QB 68 no 70.0 97.3 0.300 0.308 0.008 7 3 no 0.210 0 0
1 61 ARG QD 51 no 100.0 19.9 0.002 0.008 0.007 9 3 no 0.210 0 0
1 61 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 ILE QG 87 no 30.0 77.0 0.031 0.040 0.009 4 0 no 0.228 0 0
1 64 GLU QG 86 no 40.0 96.9 0.082 0.084 0.003 4 0 no 0.089 0 0
1 72 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASP QB 91 no 100.0 100.0 0.131 0.131 0.000 4 1 no 0.000 0 0
1 74 VAL QG 33 no 100.0 100.0 6.808 6.808 0.000 11 3 no 0.000 0 0
1 75 ARG QB 85 no 80.0 95.8 0.354 0.369 0.015 4 0 no 0.189 0 0
1 75 ARG QD 58 no 100.0 99.5 2.826 2.840 0.014 8 3 no 0.212 0 0
1 75 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 76 ILE QG 83 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.087 0 0
1 77 SER QB 47 no 100.0 97.8 0.089 0.091 0.002 9 2 no 0.068 0 0
1 78 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 81 PRO QB 124 no 100.0 99.8 0.219 0.219 0.000 1 0 no 0.042 0 0
1 81 PRO QD 62 no 100.0 100.0 0.544 0.544 0.000 7 1 no 0.000 0 0
1 81 PRO QG 123 no 100.0 100.0 0.485 0.485 0.000 1 0 no 0.000 0 0
1 82 LYS QB 15 no 100.0 100.0 3.683 3.683 0.000 16 7 no 0.025 0 0
1 82 LYS QD 22 no 100.0 74.4 0.056 0.075 0.019 14 4 no 0.157 0 0
1 82 LYS QE 13 no 100.0 99.9 2.272 2.274 0.002 16 4 no 0.054 0 0
1 82 LYS QG 46 no 10.0 100.0 0.001 0.001 0.000 9 2 no 0.000 0 0
1 83 ILE QG 38 no 100.0 99.8 2.233 2.237 0.004 11 5 no 0.079 0 0
1 84 GLY QA 97 yes 100.0 99.2 0.144 0.145 0.001 4 3 no 0.046 0 0
1 85 ASP QB 24 no 100.0 100.0 0.802 0.802 0.000 14 7 no 0.006 0 0
1 86 ASP QB 57 no 90.0 99.8 2.387 2.392 0.005 8 3 no 0.098 0 0
1 87 PRO QB 111 no 100.0 95.8 0.285 0.297 0.013 2 0 no 0.119 0 0
1 87 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 122 no 20.0 80.1 0.003 0.003 0.001 1 0 no 0.079 0 0
1 89 ASN QB 42 no 100.0 99.3 2.238 2.253 0.015 10 9 no 0.127 0 0
1 90 PRO QB 23 no 90.0 19.8 0.008 0.042 0.034 14 5 no 0.172 0 0
1 90 PRO QD 75 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 90 PRO QG 92 no 100.0 99.3 0.011 0.011 0.000 4 2 no 0.127 0 0
1 91 LYS QB 27 no 100.0 100.0 4.998 4.998 0.000 13 8 no 0.032 0 0
1 91 LYS QD 72 no 100.0 100.0 1.333 1.333 0.000 6 2 no 0.023 0 0
1 91 LYS QE 40 no 100.0 99.7 1.911 1.916 0.005 11 7 no 0.080 0 0
1 91 LYS QG 35 no 100.0 100.0 3.332 3.332 0.000 11 4 no 0.043 0 0
1 92 ARG QB 52 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.006 0 0
1 92 ARG QD 32 no 100.0 100.0 1.970 1.970 0.000 11 2 no 0.000 0 0
1 92 ARG QG 45 no 100.0 99.3 1.629 1.640 0.011 9 2 no 0.117 0 0
1 93 ILE QG 73 no 100.0 100.0 0.022 0.022 0.000 6 3 no 0.128 0 0
1 96 VAL QG 104 no 100.0 100.0 1.270 1.270 0.000 3 1 no 0.000 0 0
1 99 LYS QB 56 no 100.0 99.2 1.062 1.070 0.008 8 3 no 0.097 0 0
1 99 LYS QD 78 no 100.0 91.0 0.114 0.126 0.011 5 0 no 0.140 0 0
1 99 LYS QE 53 no 10.0 64.0 0.002 0.002 0.001 9 5 no 0.048 0 0
1 99 LYS QG 67 no 70.0 96.9 0.027 0.028 0.001 7 3 no 0.048 0 0
1 100 GLY QA 77 no 100.0 100.0 0.010 0.010 0.000 5 0 no 0.000 0 0
1 101 TYR QB 34 no 40.0 100.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 102 LEU QB 44 no 100.0 100.0 2.451 2.451 0.000 9 1 no 0.000 0 0
1 102 LEU QD 17 no 100.0 99.7 7.727 7.748 0.021 15 4 no 0.177 0 0
1 103 PHE QB 8 no 100.0 99.7 3.366 3.378 0.011 19 7 no 0.143 0 0
1 104 VAL QG 21 no 100.0 100.0 4.457 4.457 0.000 14 3 no 0.000 0 0
stop_
save_
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