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 |
|
|
432488 |
2jsd   |
15361 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jsd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 3.5
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.664
_Stereo_assign_list.Total_e_high_states 78.344
_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 3 PRO QB 155 no 85.0 99.6 0.195 0.195 0.001 3 2 no 0.074 0 0
1 3 PRO QG 134 no 100.0 100.0 1.672 1.673 0.000 5 4 no 0.046 0 0
1 4 LYS QB 76 no 20.0 98.4 0.130 0.133 0.002 9 2 no 0.105 0 0
1 4 LYS QD 89 no 15.0 85.1 0.006 0.007 0.001 8 2 no 0.066 0 0
1 4 LYS QG 130 no 30.0 98.8 0.206 0.208 0.003 5 1 no 0.103 0 0
1 5 TRP QB 94 no 90.0 85.7 0.000 0.000 0.000 8 4 no 0.044 0 0
1 6 LYS QB 152 no 35.0 98.5 0.098 0.100 0.001 3 0 no 0.111 0 0
1 6 LYS QD 142 no 15.0 96.7 0.001 0.001 0.000 4 0 no 0.018 0 0
1 7 LYS QD 50 no 85.0 93.8 0.086 0.092 0.006 11 1 no 0.112 0 0
1 7 LYS QE 51 no 45.0 61.5 0.003 0.005 0.002 11 2 no 0.109 0 0
1 7 LYS QG 88 no 100.0 98.4 0.044 0.045 0.001 8 2 no 0.052 0 0
1 8 ASN QB 75 no 5.0 25.1 0.001 0.004 0.003 9 2 no 0.101 0 0
1 8 ASN QD 154 no 10.0 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 10 LEU QB 19 no 100.0 99.9 1.467 1.468 0.001 16 3 no 0.064 0 0
1 10 LEU QD 4 no 100.0 100.0 1.722 1.723 0.001 37 15 no 0.048 0 0
1 12 TYR QB 34 no 100.0 99.8 0.005 0.005 0.000 13 1 no 0.137 0 0
1 13 ARG QB 48 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.009 0 0
1 14 ILE QG 123 no 5.0 90.8 0.008 0.009 0.001 5 0 no 0.097 0 0
1 16 LYS QB 24 no 50.0 90.5 0.033 0.036 0.003 15 4 no 0.123 0 0
1 16 LYS QG 92 no 75.0 99.8 1.006 1.009 0.002 8 3 no 0.090 0 0
1 17 TYR QB 105 no 95.0 98.7 0.000 0.000 0.000 7 2 no 0.038 0 0
1 19 PRO QB 173 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 PRO QD 122 no 60.0 100.0 0.076 0.076 0.000 5 0 no 0.000 0 0
1 19 PRO QG 121 no 100.0 98.0 0.090 0.092 0.002 5 0 no 0.072 0 0
1 20 SER QB 87 no 95.0 99.0 0.531 0.536 0.005 8 2 no 0.123 0 0
1 21 MET QB 15 no 100.0 99.7 2.747 2.754 0.007 19 9 no 0.101 0 0
1 21 MET QG 52 no 25.0 36.6 0.001 0.004 0.002 11 3 no 0.159 0 0
1 22 SER QB 14 no 85.0 97.6 0.447 0.458 0.011 19 8 no 0.255 0 0
1 24 VAL QG 21 no 100.0 93.2 0.089 0.095 0.006 16 8 no 0.093 0 0
1 25 GLU QB 46 no 100.0 99.9 0.265 0.265 0.000 12 7 no 0.040 0 0
1 25 GLU QG 20 no 100.0 97.8 0.691 0.706 0.015 16 6 no 0.294 0 0
1 26 VAL QG 2 no 85.0 99.8 1.308 1.311 0.003 38 12 no 0.078 0 0
1 27 ASP QB 29 no 100.0 49.8 0.002 0.003 0.002 14 2 no 0.096 0 0
1 28 LYS QD 42 no 100.0 99.7 2.847 2.856 0.009 12 2 no 0.168 0 0
1 28 LYS QG 86 no 70.0 99.7 0.039 0.039 0.000 8 2 no 0.033 0 0
1 30 VAL QG 33 no 100.0 97.7 0.116 0.118 0.003 13 1 no 0.126 0 0
1 31 GLU QB 112 no 20.0 57.5 0.009 0.016 0.007 6 0 no 0.141 0 0
1 31 GLU QG 102 no 45.0 98.9 0.327 0.330 0.004 7 1 no 0.127 0 0
1 32 MET QB 47 no 100.0 99.8 0.862 0.864 0.002 11 0 no 0.090 0 0
1 32 MET QG 99 no 100.0 96.5 0.087 0.091 0.003 7 0 no 0.114 0 0
1 34 LEU QB 98 no 95.0 99.2 0.295 0.297 0.002 7 0 no 0.204 0 0
1 34 LEU QD 8 no 90.0 96.4 0.087 0.090 0.003 25 5 no 0.079 0 0
1 35 GLN QB 111 no 100.0 80.9 0.000 0.000 0.000 6 0 no 0.046 0 0
1 35 GLN QE 129 yes 100.0 99.8 0.580 0.581 0.001 5 1 no 0.051 0 0
1 35 GLN QG 84 no 60.0 97.5 0.182 0.187 0.005 8 1 no 0.125 0 0
1 38 SER QB 35 no 30.0 87.5 0.021 0.024 0.003 13 2 no 0.109 0 0
1 39 SER QB 71 no 100.0 99.7 0.785 0.788 0.003 9 0 no 0.075 0 0
1 41 VAL QG 1 no 100.0 99.9 1.720 1.721 0.001 46 16 no 0.072 0 0
1 42 PRO QD 45 no 75.0 97.7 0.031 0.032 0.001 12 6 no 0.054 0 0
1 42 PRO QG 172 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.027 0 0
1 43 LEU QB 74 no 100.0 99.9 1.051 1.052 0.001 9 2 no 0.057 0 0
1 43 LEU QD 6 no 25.0 81.8 0.021 0.026 0.005 34 16 no 0.092 0 0
1 44 SER QB 66 no 95.0 99.1 0.514 0.519 0.005 10 2 no 0.135 0 0
1 45 PHE QB 56 no 40.0 98.3 0.001 0.001 0.000 11 6 no 0.017 0 0
1 46 VAL QG 22 no 100.0 99.7 1.258 1.261 0.003 15 2 no 0.081 0 0
1 47 ARG QB 110 no 95.0 80.9 0.005 0.006 0.001 6 0 no 0.181 0 0
1 47 ARG QD 109 no 60.0 99.7 0.059 0.059 0.000 6 0 no 0.039 0 0
1 47 ARG QG 120 no 35.0 95.3 0.034 0.036 0.002 5 0 no 0.143 0 0
1 48 ILE QG 39 no 100.0 99.5 0.798 0.802 0.004 12 0 no 0.120 0 0
1 49 ASN QB 108 no 70.0 98.2 0.052 0.053 0.001 6 0 no 0.062 0 0
1 51 GLY QA 114 no 100.0 96.7 0.042 0.044 0.001 6 1 no 0.442 0 0
1 52 GLU QB 128 no 15.0 40.4 0.001 0.003 0.002 5 1 no 0.101 0 0
1 54 ASP QB 31 no 30.0 88.4 0.020 0.023 0.003 14 6 no 0.083 0 0
1 55 ILE QG 54 no 80.0 99.9 0.559 0.559 0.001 11 5 no 0.062 0 0
1 56 MET QB 141 no 100.0 94.6 0.008 0.008 0.000 4 0 no 0.169 0 0
1 56 MET QG 140 no 50.0 85.1 0.001 0.001 0.000 4 0 no 0.034 0 0
1 57 ILE QG 97 no 45.0 99.6 0.114 0.115 0.000 7 0 no 0.047 0 0
1 58 SER QB 26 no 5.0 98.7 0.066 0.067 0.001 15 7 no 0.066 0 0
1 60 GLU QB 65 no 100.0 100.0 3.733 3.735 0.001 10 2 no 0.076 0 0
1 60 GLU QG 53 no 80.0 99.5 0.217 0.218 0.001 11 4 no 0.099 0 0
1 61 ASN QB 171 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 GLY QA 162 yes 95.0 99.7 0.188 0.189 0.001 2 0 no 0.075 0 0
1 63 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.037 0 0
1 64 HIS QB 115 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.021 0 0
1 65 GLY QA 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 69 no 100.0 81.1 0.001 0.001 0.000 10 4 no 0.082 0 0
1 67 SER QB 85 no 80.0 97.8 0.248 0.254 0.006 8 2 no 0.229 0 0
1 68 TYR QB 133 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.042 0 0
1 69 PRO QD 77 no 100.0 58.1 0.002 0.004 0.002 9 4 no 0.229 0 0
1 70 PHE QB 83 no 50.0 99.8 0.663 0.664 0.001 8 0 no 0.088 0 0
1 71 ASP QB 139 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 72 GLY QA 151 yes 100.0 98.8 0.123 0.124 0.001 3 0 no 0.120 0 0
1 73 PRO QB 160 no 95.0 100.0 1.208 1.208 0.000 2 0 no 0.036 0 0
1 73 PRO QG 170 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 ARG QB 138 no 40.0 80.3 0.012 0.015 0.003 4 0 no 0.118 0 0
1 74 ARG QG 118 no 65.0 95.7 0.242 0.253 0.011 5 0 no 0.248 0 0
1 75 GLY QA 169 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 LEU QB 64 no 75.0 99.8 0.268 0.268 0.001 10 2 no 0.050 0 0
1 77 LEU QD 13 no 95.0 99.6 0.403 0.404 0.002 20 7 no 0.126 0 0
1 79 HIS QB 153 no 40.0 77.9 0.002 0.002 0.001 3 1 no 0.043 0 0
1 81 PHE QB 63 no 100.0 99.5 0.916 0.921 0.005 10 1 no 0.095 0 0
1 83 PRO QB 62 no 90.0 95.2 0.000 0.000 0.000 10 1 no 0.027 0 0
1 83 PRO QD 137 no 40.0 40.1 0.000 0.001 0.001 4 0 no 0.085 0 0
1 83 PRO QG 55 no 100.0 99.9 1.975 1.977 0.002 11 6 no 0.072 0 0
1 84 GLY QA 168 no 30.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 GLU QB 136 no 10.0 74.9 0.006 0.008 0.002 4 0 no 0.088 0 0
1 86 GLY QA 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QB 101 no 100.0 99.8 0.051 0.051 0.000 7 1 no 0.020 0 0
1 87 LEU QD 17 no 100.0 99.6 0.899 0.903 0.003 18 7 no 0.123 0 0
1 88 GLY QA 132 no 95.0 94.8 0.003 0.004 0.000 5 2 no 0.060 0 0
1 89 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 90 ASP QB 72 no 100.0 99.6 0.908 0.912 0.004 9 1 no 0.138 0 0
1 92 HIS QB 95 no 100.0 100.0 2.147 2.148 0.001 8 5 no 0.075 0 0
1 94 ASP QB 91 no 5.0 81.8 0.005 0.006 0.001 8 3 no 0.085 0 0
1 95 ASN QB 61 no 90.0 90.1 0.181 0.201 0.020 10 1 no 0.371 0 0
1 95 ASN QD 145 no 100.0 100.0 0.020 0.020 0.000 4 1 no 0.371 0 0
1 97 GLU QB 82 no 100.0 99.6 0.754 0.757 0.003 8 0 no 0.111 0 0
1 97 GLU QG 44 no 20.0 89.2 0.080 0.089 0.010 12 6 no 0.158 0 0
1 98 LYS QB 28 no 15.0 74.4 0.031 0.042 0.011 14 2 no 0.170 0 0
1 98 LYS QG 104 no 65.0 81.8 1.279 1.564 0.285 7 2 yes 0.700 0 14
1 99 TRP QB 68 no 100.0 100.0 2.499 2.500 0.001 10 4 no 0.082 0 0
1 101 MET QB 127 no 90.0 99.9 1.509 1.510 0.001 5 1 no 0.085 0 0
1 101 MET QG 90 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.072 0 0
1 104 ASN QB 117 no 25.0 80.4 0.014 0.018 0.003 5 0 no 0.111 0 0
1 104 ASN QD 167 no 90.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 105 GLY QA 131 no 20.0 99.3 0.000 0.000 0.000 5 2 no 0.000 0 0
1 106 PHE QB 73 no 100.0 100.0 0.133 0.133 0.000 9 2 no 0.000 0 0
1 107 ASN QB 144 no 5.0 99.5 0.020 0.020 0.000 4 1 no 0.028 0 0
1 107 ASN QD 166 yes 100.0 100.0 0.134 0.134 0.000 1 0 no 0.018 0 0
1 108 LEU QB 146 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.041 0 0
1 108 LEU QD 11 no 95.0 99.4 0.405 0.407 0.002 20 5 no 0.137 0 0
1 109 PHE QB 41 no 90.0 32.3 0.000 0.001 0.000 12 2 no 0.095 0 0
1 111 VAL QG 7 no 100.0 99.8 0.443 0.444 0.001 26 8 no 0.059 0 0
1 114 HIS QB 43 no 10.0 99.3 0.013 0.013 0.000 12 4 no 0.032 0 0
1 115 GLU QB 60 no 95.0 99.2 0.001 0.001 0.000 10 1 no 0.064 0 0
1 115 GLU QG 18 no 65.0 98.0 0.066 0.067 0.001 16 2 no 0.087 0 0
1 117 GLY QA 147 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.004 0 0
1 118 HIS QB 49 no 100.0 99.9 2.490 2.492 0.002 11 1 no 0.072 0 0
1 120 LEU QB 100 no 100.0 100.0 0.009 0.009 0.000 7 1 no 0.105 0 0
1 120 LEU QD 3 no 100.0 99.5 2.629 2.643 0.014 37 8 no 0.158 0 0
1 121 GLY QA 148 no 100.0 100.0 0.003 0.003 0.000 4 4 no 0.000 0 0
1 122 LEU QB 67 no 100.0 100.0 0.002 0.002 0.000 10 3 no 0.066 0 0
1 122 LEU QD 10 no 100.0 100.0 8.747 8.751 0.004 24 5 no 0.102 0 0
1 124 HIS QB 135 no 100.0 84.1 0.003 0.004 0.001 4 0 no 0.224 0 0
1 125 SER QB 70 no 15.0 90.2 0.046 0.050 0.005 9 0 no 0.112 0 0
1 127 ASP QB 23 no 100.0 98.4 0.995 1.011 0.016 15 4 no 0.298 0 0
1 128 PRO QD 93 no 5.0 91.0 0.001 0.001 0.000 8 4 no 0.039 0 0
1 128 PRO QG 165 no 100.0 100.0 0.171 0.171 0.000 1 0 no 0.039 0 0
1 129 SER QB 149 no 50.0 92.0 0.028 0.030 0.002 3 0 no 0.137 0 0
1 131 LEU QB 59 no 95.0 35.9 0.002 0.004 0.003 10 0 no 0.115 0 0
1 131 LEU QD 16 no 100.0 100.0 0.000 0.000 0.000 18 2 no 0.039 0 0
1 132 MET QB 58 no 30.0 84.8 0.027 0.032 0.005 10 0 no 0.116 0 0
1 132 MET QG 25 no 40.0 98.1 0.064 0.065 0.001 15 5 no 0.088 0 0
1 133 TYR QB 116 no 60.0 100.0 0.380 0.380 0.000 5 0 no 0.044 0 0
1 134 PRO QG 164 no 5.0 67.2 0.006 0.009 0.003 1 0 no 0.129 0 0
1 136 TYR QB 126 no 10.0 82.0 0.001 0.001 0.000 5 1 no 0.056 0 0
1 137 LYS QB 81 no 30.0 71.3 0.020 0.029 0.008 8 0 no 0.221 0 0
1 138 TYR QB 107 no 100.0 100.0 0.950 0.950 0.000 6 0 no 0.088 0 0
1 139 LYS QB 38 no 100.0 98.8 0.006 0.006 0.000 12 0 no 0.123 0 0
1 139 LYS QG 96 no 60.0 98.4 0.085 0.087 0.001 7 0 no 0.099 0 0
1 140 ASN QB 80 no 95.0 97.2 0.044 0.045 0.001 8 0 no 0.065 0 0
1 141 PRO QB 113 no 100.0 100.0 1.019 1.019 0.000 6 1 no 0.028 0 0
1 142 TYR QB 158 no 100.0 62.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 143 GLY QA 157 yes 100.0 99.9 0.384 0.384 0.000 2 0 no 0.073 0 0
1 144 PHE QB 106 no 90.0 99.8 0.216 0.216 0.000 6 0 no 0.047 0 0
1 145 HIS QB 125 no 40.0 99.8 0.003 0.003 0.000 5 1 no 0.008 0 0
1 146 LEU QB 37 no 25.0 98.0 0.537 0.548 0.011 13 4 no 0.151 0 0
1 146 LEU QD 5 no 100.0 99.9 3.613 3.617 0.004 36 10 no 0.112 0 0
1 147 PRO QB 57 no 100.0 99.9 2.852 2.855 0.003 10 0 no 0.096 0 0
1 147 PRO QD 78 no 5.0 100.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 148 LYS QB 27 no 90.0 97.7 0.425 0.436 0.010 14 2 no 0.142 0 0
1 148 LYS QG 124 no 40.0 48.9 0.001 0.003 0.001 5 1 no 0.085 0 0
1 149 ASP QB 103 no 90.0 99.8 0.168 0.169 0.000 7 2 no 0.075 0 0
1 150 ASP QB 30 no 100.0 100.0 0.000 0.000 0.000 14 6 no 0.033 0 0
1 151 VAL QG 12 no 100.0 96.9 0.246 0.254 0.008 20 6 no 0.134 0 0
1 153 GLY QA 143 yes 100.0 99.9 1.063 1.064 0.001 4 1 no 0.058 0 0
1 154 ILE QG 40 no 100.0 100.0 0.595 0.595 0.000 12 1 no 0.052 0 0
1 155 GLN QG 36 no 85.0 99.3 0.226 0.228 0.002 13 3 no 0.083 0 0
1 157 LEU QB 79 no 100.0 100.0 0.339 0.339 0.000 8 0 no 0.016 0 0
1 157 LEU QD 9 no 100.0 99.9 1.476 1.478 0.002 25 7 no 0.064 0 0
1 158 TYR QB 32 no 85.0 98.9 0.361 0.365 0.004 14 8 no 0.081 0 0
1 160 PRO QD 156 no 35.0 99.7 0.091 0.092 0.000 2 0 no 0.036 0 0
1 160 PRO QG 163 no 25.0 99.8 0.018 0.018 0.000 1 0 no 0.021 0 0
stop_
save_
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