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 |
|
|
603062 |
2n51   |
25690 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n51
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_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 0.074
_Stereo_assign_list.Total_e_high_states 164.108
_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 PRO QB 141 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 4 SER QB 140 no 15.0 99.8 0.001 0.001 0.000 2 0 no 0.007 0 0
1 5 GLU QB 142 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.013 0 0
1 6 ASP QB 134 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 8 ASP QB 137 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.018 0 0
1 9 ILE QG 105 no 50.0 99.8 0.393 0.394 0.001 9 0 no 0.077 0 0
1 10 ASP QB 125 no 65.0 100.0 0.323 0.323 0.000 5 2 no 0.014 0 0
1 11 LEU QB 121 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.007 0 0
1 11 LEU QD 123 no 65.0 99.2 0.090 0.090 0.001 5 0 no 0.110 0 0
1 12 PHE QB 84 no 5.0 41.5 0.000 0.000 0.000 12 1 no 0.004 0 0
1 15 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 16 ASN QB 97 no 15.0 100.0 0.002 0.002 0.000 11 6 no 0.000 0 0
1 16 ASN QD 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 GLU QB 133 no 95.0 70.2 0.001 0.001 0.000 4 3 no 0.127 0 0
1 18 GLU QB 135 no 30.0 96.6 0.030 0.031 0.001 4 4 no 0.127 0 0
1 19 GLU QB 131 no 60.0 99.8 0.129 0.129 0.000 4 2 no 0.052 0 0
1 20 ASP QB 124 no 20.0 100.0 0.002 0.002 0.000 5 2 no 0.000 0 0
1 21 LYS QG 128 no 35.0 96.6 0.045 0.046 0.002 5 4 no 0.163 0 0
1 25 GLN QE 112 no 35.0 99.5 0.170 0.171 0.001 9 6 no 0.062 0 0
1 25 GLN QG 75 no 25.0 97.9 0.009 0.009 0.000 13 2 no 0.042 0 0
1 26 LEU QB 82 no 100.0 100.0 0.652 0.652 0.000 13 7 no 0.012 0 0
1 26 LEU QD 109 no 100.0 100.0 3.694 3.695 0.000 9 5 no 0.062 0 0
1 27 ARG QG 91 no 100.0 99.9 1.791 1.793 0.001 12 11 no 0.117 0 0
1 28 GLU QB 81 no 85.0 99.7 0.551 0.553 0.002 13 7 no 0.127 0 0
1 30 ARG QG 68 no 45.0 90.4 0.032 0.035 0.003 15 14 no 0.178 0 0
1 31 LEU QB 89 no 100.0 100.0 0.202 0.202 0.000 12 8 no 0.023 0 0
1 31 LEU QD 130 no 100.0 100.0 1.571 1.571 0.001 4 2 no 0.057 0 0
1 32 ARG QG 83 no 55.0 67.4 0.006 0.009 0.003 13 13 no 0.178 0 0
1 33 GLN QB 67 no 100.0 92.5 0.000 0.000 0.000 15 10 no 0.043 0 0
1 33 GLN QE 114 no 75.0 99.8 0.241 0.242 0.001 9 8 no 0.057 0 0
1 34 TYR QB 104 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.017 0 0
1 37 LYS QG 120 no 90.0 99.8 0.823 0.825 0.001 8 6 no 0.163 0 0
1 38 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 38 LYS QG 111 no 35.0 95.2 0.019 0.020 0.001 9 6 no 0.114 0 0
1 40 LYS QB 132 no 35.0 99.4 0.174 0.175 0.001 4 3 no 0.095 0 0
1 41 LYS QG 129 no 10.0 54.1 0.003 0.006 0.003 4 2 no 0.200 0 0
1 42 PRO QB 103 no 15.0 100.0 0.004 0.004 0.000 10 6 no 0.000 0 0
1 42 PRO QD 71 no 95.0 99.9 1.328 1.329 0.001 14 6 no 0.095 0 0
1 44 LEU QD 139 no 75.0 97.6 0.062 0.064 0.002 2 0 no 0.174 0 0
1 45 VAL QG 116 no 100.0 100.0 2.706 2.707 0.001 8 3 no 0.057 0 0
1 47 LYS QB 88 no 100.0 99.5 0.402 0.404 0.002 12 5 no 0.109 0 0
1 47 LYS QG 115 no 10.0 100.0 0.002 0.002 0.000 8 2 no 0.000 0 0
1 48 SER QB 60 no 55.0 99.9 0.050 0.050 0.000 16 3 no 0.020 0 0
1 49 SER QB 50 no 95.0 100.0 0.336 0.336 0.000 19 6 no 0.019 0 0
1 50 ILE QG 40 no 100.0 100.0 0.000 0.000 0.000 23 11 no 0.007 0 0
1 51 LEU QB 19 no 100.0 99.6 0.043 0.043 0.000 30 10 no 0.040 0 0
1 51 LEU QD 15 no 100.0 100.0 8.431 8.432 0.001 32 24 no 0.064 0 0
1 52 LEU QB 14 no 100.0 100.0 0.555 0.555 0.000 32 17 no 0.037 0 0
1 52 LEU QD 9 no 100.0 100.0 4.100 4.101 0.000 37 22 no 0.053 0 0
1 53 ASP QB 17 no 100.0 99.5 0.838 0.842 0.004 31 15 no 0.121 0 0
1 54 VAL QG 38 no 100.0 100.0 1.167 1.167 0.000 25 22 no 0.019 0 0
1 55 LYS QB 39 no 75.0 100.0 1.329 1.329 0.000 24 11 no 0.039 0 0
1 55 LYS QG 108 no 100.0 100.0 1.084 1.084 0.000 9 3 no 0.030 0 0
1 56 PRO QB 13 no 90.0 56.7 0.001 0.002 0.001 32 17 no 0.100 0 0
1 56 PRO QD 43 no 100.0 100.0 0.000 0.000 0.000 23 14 no 0.035 0 0
1 56 PRO QG 11 no 100.0 99.7 1.837 1.843 0.005 34 27 no 0.121 0 0
1 57 TRP QB 25 no 100.0 100.0 0.000 0.000 0.000 29 9 no 0.038 0 0
1 58 ASP QB 106 no 85.0 99.7 0.093 0.094 0.000 9 2 no 0.057 0 0
1 59 ASP QB 87 no 95.0 91.3 0.010 0.011 0.001 12 5 no 0.090 0 0
1 60 GLU QB 101 no 50.0 99.7 0.098 0.098 0.000 10 1 no 0.062 0 0
1 62 ASP QB 80 no 100.0 100.0 0.914 0.914 0.000 13 6 no 0.009 0 0
1 65 GLN QB 72 no 85.0 93.3 0.016 0.017 0.001 14 9 no 0.084 0 0
1 65 GLN QE 30 no 100.0 99.9 1.173 1.174 0.001 27 15 no 0.112 0 0
1 66 LEU QB 62 no 55.0 100.0 0.002 0.002 0.000 16 11 no 0.000 0 0
1 66 LEU QD 6 no 100.0 100.0 4.007 4.008 0.001 43 23 no 0.088 0 0
1 67 GLU QG 44 no 100.0 98.6 0.159 0.161 0.002 22 10 no 0.084 0 0
1 69 CYS QB 26 no 100.0 96.2 0.023 0.024 0.001 29 11 no 0.072 0 0
1 70 VAL QG 3 no 100.0 100.0 8.915 8.916 0.001 56 18 no 0.078 0 0
1 71 ARG QB 53 no 100.0 100.0 0.148 0.148 0.000 18 7 no 0.000 0 0
1 71 ARG QD 102 no 50.0 99.7 0.087 0.088 0.000 10 5 no 0.061 0 0
1 71 ARG QG 113 no 95.0 99.9 0.079 0.079 0.000 9 7 no 0.035 0 0
1 72 SER QB 86 no 50.0 97.7 0.007 0.007 0.000 12 4 no 0.043 0 0
1 73 ILE QG 20 no 100.0 100.0 1.347 1.348 0.000 30 17 no 0.057 0 0
1 74 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 GLN QE 127 no 5.0 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 75 LEU QD 12 no 100.0 100.0 8.936 8.936 0.000 33 18 no 0.040 0 0
1 76 ASP QB 70 no 100.0 100.0 0.938 0.938 0.000 14 5 no 0.045 0 0
1 77 GLY QA 55 no 95.0 97.7 0.004 0.004 0.000 18 10 no 0.032 0 0
1 78 LEU QB 28 no 100.0 100.0 0.246 0.246 0.000 28 15 no 0.026 0 0
1 78 LEU QD 1 no 100.0 100.0 20.073 20.074 0.001 90 24 no 0.049 0 0
1 79 VAL QG 119 no 100.0 100.0 1.908 1.908 0.000 8 5 no 0.000 0 0
1 80 TRP QB 107 no 100.0 100.0 0.031 0.031 0.000 9 3 no 0.000 0 0
1 81 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 83 SER QB 69 no 20.0 96.4 0.003 0.004 0.000 14 4 no 0.042 0 0
1 84 LYS QB 66 no 100.0 99.9 0.229 0.229 0.000 15 10 no 0.056 0 0
1 84 LYS QD 100 no 5.0 49.2 0.001 0.001 0.001 11 10 no 0.106 0 0
1 84 LYS QG 32 no 100.0 100.0 1.904 1.904 0.000 27 16 no 0.045 0 0
1 85 LEU QB 47 no 20.0 99.8 0.014 0.014 0.000 21 11 no 0.020 0 0
1 85 LEU QD 74 no 100.0 100.0 1.444 1.444 0.000 14 10 no 0.007 0 0
1 86 VAL QG 36 no 100.0 100.0 15.561 15.561 0.000 25 16 no 0.059 0 0
1 87 PRO QB 77 no 80.0 99.6 0.059 0.059 0.000 13 4 no 0.031 0 0
1 87 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 12 9 no 0.000 0 0
1 87 PRO QG 110 no 55.0 100.0 0.107 0.107 0.000 9 6 no 0.020 0 0
1 88 VAL QG 54 no 100.0 100.0 0.113 0.113 0.000 18 9 no 0.019 0 0
1 89 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 90 TYR QB 85 no 20.0 98.0 0.005 0.005 0.000 12 4 no 0.046 0 0
1 91 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 92 ILE QG 65 no 100.0 99.4 0.006 0.006 0.000 15 6 no 0.171 0 0
1 93 ARG QB 46 no 95.0 100.0 0.478 0.478 0.000 22 16 no 0.020 0 0
1 93 ARG QD 99 no 35.0 99.7 0.035 0.035 0.000 11 7 no 0.046 0 0
1 94 LYS QB 49 no 95.0 100.0 2.878 2.878 0.001 20 16 no 0.080 0 0
1 95 LEU QB 98 no 100.0 99.9 0.267 0.267 0.000 11 7 no 0.037 0 0
1 95 LEU QD 5 no 100.0 100.0 1.509 1.509 0.000 44 28 no 0.021 0 0
1 96 GLN QB 22 no 100.0 99.6 0.058 0.058 0.000 30 19 no 0.040 0 0
1 96 GLN QE 37 no 95.0 99.9 0.767 0.768 0.001 25 21 no 0.106 0 0
1 96 GLN QG 4 no 100.0 99.9 0.784 0.784 0.001 45 30 no 0.053 0 0
1 97 ILE QG 45 no 100.0 100.0 0.965 0.965 0.000 22 11 no 0.016 0 0
1 98 GLN QB 41 no 100.0 100.0 0.296 0.297 0.000 23 12 no 0.047 0 0
1 98 GLN QE 51 no 70.0 99.8 0.308 0.308 0.000 19 7 no 0.047 0 0
1 99 CYS QB 42 no 95.0 100.0 0.130 0.130 0.000 23 13 no 0.013 0 0
1 100 VAL QG 56 no 100.0 100.0 5.713 5.713 0.001 18 17 no 0.067 0 0
1 101 VAL QG 7 no 100.0 100.0 4.573 4.573 0.000 42 22 no 0.016 0 0
1 102 GLU QB 61 no 100.0 99.7 1.034 1.038 0.003 16 6 no 0.139 0 0
1 103 ASP QB 96 no 100.0 100.0 0.723 0.723 0.000 11 6 no 0.000 0 0
1 104 ASP QB 78 no 100.0 99.5 0.224 0.226 0.001 13 5 no 0.086 0 0
1 105 LYS QB 48 no 35.0 100.0 0.012 0.012 0.000 20 10 no 0.011 0 0
1 105 LYS QG 95 no 15.0 100.0 0.015 0.015 0.000 11 5 no 0.000 0 0
1 106 VAL QG 63 no 100.0 100.0 0.805 0.805 0.000 16 13 no 0.000 0 0
1 107 GLY QA 93 no 10.0 100.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 109 ASP QB 58 no 90.0 100.0 0.077 0.077 0.000 17 8 no 0.008 0 0
1 110 LEU QB 24 no 100.0 100.0 2.839 2.839 0.000 29 8 no 0.024 0 0
1 110 LEU QD 29 no 100.0 100.0 7.760 7.760 0.000 27 7 no 0.032 0 0
1 111 LEU QD 31 no 100.0 100.0 6.095 6.095 0.000 27 16 no 0.043 0 0
1 112 GLU QG 33 no 100.0 99.9 2.122 2.124 0.001 26 8 no 0.098 0 0
1 113 GLU QG 94 no 20.0 97.6 0.001 0.001 0.000 11 5 no 0.023 0 0
1 114 GLU QB 73 no 100.0 100.0 0.000 0.000 0.000 14 10 no 0.028 0 0
1 115 ILE QG 21 no 100.0 99.5 0.112 0.112 0.001 30 19 no 0.095 0 0
1 118 PHE QB 34 no 100.0 100.0 0.027 0.027 0.000 26 10 no 0.000 0 0
1 120 GLU QB 57 no 100.0 99.3 0.011 0.011 0.000 17 5 no 0.033 0 0
1 120 GLU QG 52 no 25.0 97.7 0.005 0.005 0.000 18 7 no 0.044 0 0
1 121 HIS QB 10 no 100.0 99.7 0.210 0.210 0.001 35 25 no 0.061 0 0
1 122 VAL QG 2 no 100.0 100.0 7.797 7.798 0.001 57 28 no 0.072 0 0
1 123 GLN QB 23 no 100.0 100.0 0.911 0.911 0.000 29 7 no 0.004 0 0
1 123 GLN QE 8 no 100.0 99.8 0.471 0.472 0.001 40 17 no 0.056 0 0
1 125 VAL QG 18 no 100.0 100.0 2.269 2.269 0.000 31 16 no 0.095 0 0
1 126 ASP QB 27 no 100.0 100.0 1.962 1.963 0.001 29 16 no 0.056 0 0
1 127 ILE QG 76 no 100.0 100.0 1.431 1.431 0.000 13 4 no 0.000 0 0
1 130 PHE QB 64 no 100.0 99.9 0.900 0.900 0.000 15 0 no 0.062 0 0
1 131 ASN QB 35 no 100.0 100.0 0.732 0.732 0.000 25 10 no 0.036 0 0
1 131 ASN QD 59 no 80.0 99.5 0.151 0.152 0.001 17 11 no 0.064 0 0
1 132 LYS QB 92 no 70.0 94.3 0.031 0.033 0.002 11 3 no 0.110 0 0
1 133 ILE QG 16 no 100.0 100.0 2.656 2.657 0.001 31 14 no 0.067 0 0
stop_
save_
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