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 |
|
|
587085 |
2mrn   |
25086 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mrn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 160
_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 1.001
_Stereo_assign_list.Total_e_high_states 88.709
_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 4 VAL QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 MET QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 12 SER QB 83 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
1 14 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 15 ASP QB 150 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.135 0 0
1 16 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 17 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 17 LYS QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 18 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.087 0 0
1 19 ILE QG 147 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 21 SER QB 22 no 90.0 0.0 0.000 0.041 0.041 10 4 no 0.191 0 0
1 22 SER QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 23 VAL QG 28 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.130 0 0
1 24 LYS QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 24 LYS QD 79 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.098 0 0
1 25 ARG QB 18 no 100.0 98.9 0.330 0.334 0.004 10 1 no 0.086 0 0
1 25 ARG QD 56 no 100.0 96.6 0.638 0.660 0.022 6 1 no 0.170 0 0
1 25 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 26 TRP QB 15 no 100.0 94.4 0.874 0.926 0.052 11 0 no 0.282 0 0
1 27 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 SER QB 11 no 0.0 0.0 0.000 0.009 0.009 12 8 no 0.140 0 0
1 30 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 30 PRO QD 77 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
1 33 ARG QB 98 no 100.0 99.4 0.575 0.579 0.003 3 0 no 0.090 0 0
1 33 ARG QD 36 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.117 0 0
1 33 ARG QG 60 no 95.0 0.0 0.000 0.015 0.015 6 4 no 0.156 0 0
1 34 ILE QG 97 no 35.0 71.5 0.005 0.007 0.002 3 0 no 0.078 0 0
1 35 PRO QB 27 no 100.0 99.9 2.724 2.726 0.002 8 0 no 0.080 0 0
1 35 PRO QD 23 no 100.0 99.5 0.041 0.041 0.000 9 0 no 0.030 0 0
1 35 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 38 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 38 LEU QD 54 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.136 0 0
1 39 MET QB 26 no 100.0 100.0 1.471 1.471 0.000 8 0 no 0.000 0 0
1 39 MET QG 20 no 0.0 0.0 0.000 0.003 0.003 10 2 no 0.078 0 0
1 40 GLN QB 14 no 100.0 99.9 1.537 1.539 0.002 11 0 no 0.116 0 0
1 40 GLN QE 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 40 GLN QG 53 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.148 0 0
1 42 LEU QB 40 no 100.0 100.0 2.343 2.343 0.000 7 2 no 0.036 0 0
1 42 LEU QD 9 no 5.0 0.0 0.000 0.042 0.042 14 10 no 0.277 0 0
1 43 ASN QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASN QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QB 52 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.155 0 0
1 44 LEU QD 3 no 100.0 99.9 16.225 16.243 0.018 27 7 no 0.156 0 0
1 45 ASN QB 139 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.132 0 0
1 45 ASN QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 46 ILE QG 51 no 100.0 97.8 0.129 0.132 0.003 6 0 no 0.082 0 0
1 48 ASP QB 31 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.121 0 0
1 49 GLU QB 92 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.107 0 0
1 49 GLU QG 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 50 VAL QG 1 no 100.0 99.5 11.353 11.405 0.053 33 7 no 0.192 0 0
1 51 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.084 0 0
1 51 LYS QE 156 no 95.0 100.0 0.635 0.635 0.000 2 2 no 0.017 0 0
1 52 ILE QG 154 no 95.0 56.6 0.000 0.001 0.000 2 1 no 0.066 0 0
1 53 ASP QB 50 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.138 0 0
1 54 LEU QB 73 no 100.0 99.8 1.680 1.684 0.004 4 0 no 0.097 0 0
1 54 LEU QD 49 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.248 0 0
1 55 VAL QG 39 no 100.0 100.0 7.124 7.124 0.000 7 2 no 0.044 0 0
1 56 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.044 0 0
1 58 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 58 LYS QE 137 no 65.0 99.8 0.210 0.210 0.000 2 0 no 0.087 0 0
1 58 LYS QG 136 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.119 0 0
1 59 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.037 0 0
1 59 LEU QD 59 no 100.0 0.0 0.000 0.014 0.014 6 4 no 0.155 0 0
1 60 ILE QG 96 no 95.0 100.0 0.041 0.041 0.000 3 0 no 0.000 0 0
1 61 ILE QG 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QG 134 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.123 0 0
1 63 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 63 PRO QD 91 no 100.0 0.0 0.000 0.029 0.029 4 4 no 0.277 0 0
1 63 PRO QG 17 no 100.0 95.0 0.650 0.684 0.034 11 7 no 0.192 0 0
1 64 VAL QG 7 no 5.0 0.0 0.000 0.060 0.060 14 4 no 0.275 0 0
1 65 ARG QB 133 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.051 0 0
1 65 ARG QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QB 130 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.156 0 0
1 66 LYS QD 129 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.147 0 0
1 66 LYS QE 159 no 10.0 95.0 0.026 0.028 0.001 1 0 no 0.161 0 0
1 66 LYS QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
2 4 VAL QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 MET QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
2 12 SER QB 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
2 14 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
2 15 ASP QB 124 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.144 0 0
2 16 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
2 17 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
2 17 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
2 18 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
2 19 ILE QG 121 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
2 21 SER QB 21 no 80.0 0.0 0.000 0.029 0.029 10 4 no 0.181 0 0
2 22 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
2 23 VAL QG 25 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.128 0 0
2 24 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
2 24 LYS QD 67 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.111 0 0
2 25 ARG QB 48 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0
2 25 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
2 25 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
2 26 TRP QB 13 no 100.0 94.3 0.878 0.930 0.053 11 0 no 0.272 0 0
2 27 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 SER QB 10 no 95.0 0.0 0.000 0.010 0.010 12 8 no 0.131 0 0
2 30 PRO QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
2 30 PRO QD 65 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.097 0 0
2 33 ARG QB 95 no 100.0 99.4 0.584 0.587 0.003 3 0 no 0.092 0 0
2 33 ARG QD 34 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.124 0 0
2 33 ARG QG 58 no 20.0 0.0 0.000 0.012 0.012 6 4 no 0.148 0 0
2 34 ILE QG 94 no 30.0 78.6 0.007 0.009 0.002 3 0 no 0.069 0 0
2 35 PRO QB 29 no 100.0 99.9 2.879 2.880 0.002 8 1 no 0.073 0 0
2 35 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
2 35 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
2 38 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.027 0 0
2 38 LEU QD 5 no 100.0 98.9 1.441 1.458 0.017 15 3 no 0.144 0 0
2 39 MET QB 24 no 100.0 100.0 1.475 1.475 0.000 8 0 no 0.000 0 0
2 39 MET QG 19 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.085 0 0
2 40 GLN QB 12 no 100.0 99.9 1.552 1.553 0.001 11 0 no 0.069 0 0
2 40 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
2 40 GLN QG 45 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.149 0 0
2 42 LEU QB 38 no 100.0 100.0 2.355 2.355 0.000 7 2 no 0.013 0 0
2 42 LEU QD 8 no 15.0 0.0 0.000 0.040 0.040 14 10 no 0.272 0 0
2 43 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 43 ASN QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 LEU QB 44 no 0.0 0.0 0.000 0.018 0.018 6 0 no 0.151 0 0
2 44 LEU QD 2 no 100.0 99.9 15.904 15.922 0.018 27 7 no 0.149 0 0
2 45 ASN QB 112 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.121 0 0
2 45 ASN QD 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
2 46 ILE QG 43 no 100.0 97.6 0.123 0.126 0.003 6 0 no 0.085 0 0
2 48 ASP QB 30 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.109 0 0
2 49 GLU QB 90 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.090 0 0
2 49 GLU QG 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
2 50 VAL QG 4 no 5.0 0.0 0.000 0.036 0.036 18 4 no 0.191 0 0
2 51 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.057 0 0
2 51 LYS QE 155 no 95.0 100.0 0.643 0.643 0.000 2 2 no 0.019 0 0
2 52 ILE QG 110 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.066 0 0
2 53 ASP QB 42 no 0.0 0.0 0.000 0.009 0.009 6 0 no 0.128 0 0
2 54 LEU QB 62 no 100.0 99.8 1.663 1.667 0.004 4 0 no 0.110 0 0
2 54 LEU QD 41 no 0.0 0.0 0.000 0.023 0.023 6 0 no 0.265 0 0
2 55 VAL QG 37 no 100.0 100.0 7.014 7.014 0.001 7 2 no 0.050 0 0
2 56 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.047 0 0
2 58 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
2 58 LYS QE 109 no 65.0 99.6 0.222 0.223 0.001 2 0 no 0.129 0 0
2 58 LYS QG 108 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.114 0 0
2 59 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
2 59 LEU QD 32 no 100.0 99.9 1.646 1.648 0.001 8 4 no 0.156 0 0
2 60 ILE QG 93 no 100.0 100.0 0.042 0.042 0.000 3 0 no 0.000 0 0
2 61 ILE QG 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 62 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 62 GLU QG 106 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.106 0 0
2 63 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 63 PRO QD 89 no 0.0 0.0 0.000 0.027 0.027 4 4 no 0.272 0 0
2 63 PRO QG 16 no 100.0 94.8 0.641 0.677 0.035 11 7 no 0.215 0 0
2 64 VAL QG 6 no 100.0 0.0 0.000 0.056 0.056 14 4 no 0.250 0 0
2 65 ARG QB 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.055 0 0
2 65 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 66 LYS QB 101 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.145 0 0
2 66 LYS QD 100 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.141 0 0
2 66 LYS QE 157 no 10.0 93.3 0.026 0.028 0.002 1 0 no 0.189 0 0
2 66 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
stop_
save_
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