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 |
|
|
501421 |
2l3r   |
17200 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l3r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 2.566
_Stereo_assign_list.Total_e_high_states 98.102
_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 TRP QB 73 no 100.0 99.8 0.382 0.383 0.001 9 1 no 0.077 0 0
1 6 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QG 116 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.296 0 0
1 8 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QD 9 no 100.0 99.9 3.759 3.764 0.006 21 4 no 0.132 0 0
1 11 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 LEU QD 48 no 100.0 0.0 0.000 0.093 0.093 12 8 no 0.421 0 0
1 12 TYR QB 43 no 100.0 100.0 0.683 0.683 0.000 12 1 no 0.054 0 0
1 13 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.044 0 0
1 14 VAL QG 67 no 100.0 0.0 0.000 0.014 0.014 10 0 no 0.260 0 0
1 15 ASN QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QD 131 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.216 0 0
1 16 GLU QB 7 no 100.0 98.9 0.724 0.732 0.008 24 6 no 0.221 0 0
1 16 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 17 TYR QB 102 no 100.0 100.0 0.431 0.431 0.000 5 0 no 0.000 0 0
1 18 VAL QG 3 no 100.0 100.0 9.876 9.877 0.001 42 9 no 0.096 0 0
1 19 ASP QB 101 no 100.0 99.9 0.833 0.834 0.001 5 0 no 0.075 0 0
1 21 ARG QD 130 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.272 0 0
1 22 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 24 ASN QB 57 no 100.0 97.5 1.724 1.768 0.044 11 3 no 0.344 0 0
1 24 ASN QD 72 no 100.0 100.0 0.832 0.832 0.000 9 1 no 0.067 0 0
1 25 MET QG 70 no 100.0 0.0 0.000 0.043 0.043 10 2 no 0.344 0 0
1 26 GLY QA 82 no 73.3 99.4 0.019 0.019 0.000 8 3 no 0.040 0 0
1 28 TRP QB 129 no 100.0 100.0 0.788 0.788 0.000 2 0 no 0.000 0 0
1 32 GLN QE 42 no 100.0 94.7 1.317 1.391 0.074 12 0 no 0.471 0 0
1 33 VAL QG 15 no 100.0 0.0 0.000 0.002 0.002 18 6 no 0.109 0 0
1 34 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.023 0 0
1 35 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 35 ARG QD 86 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.090 0 0
1 36 VAL QG 20 no 0.0 0.0 0.000 0.000 0.000 16 2 no 0.031 0 0
1 38 ARG QB 16 no 100.0 99.9 4.146 4.152 0.006 17 6 no 0.169 0 0
1 41 PRO QB 32 no 100.0 72.5 3.975 5.482 1.507 13 0 yes 2.685 5 6
1 41 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 42 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QD 125 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.183 0 0
1 49 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QB 38 no 100.0 92.3 0.186 0.201 0.015 13 4 no 0.288 0 0
1 53 PRO QB 47 no 100.0 99.1 1.316 1.328 0.012 12 4 no 0.210 0 0
1 53 PRO QD 24 no 100.0 98.6 0.664 0.673 0.009 15 6 no 0.303 0 0
1 53 PRO QG 79 no 93.3 100.0 2.173 2.174 0.001 8 1 no 0.057 0 0
1 55 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.082 0 0
1 57 GLU QB 64 no 100.0 100.0 0.562 0.562 0.000 10 0 no 0.000 0 0
1 59 VAL QG 4 no 100.0 100.0 9.755 9.760 0.005 33 5 no 0.137 0 0
1 60 ILE QG 41 no 100.0 99.4 2.935 2.952 0.017 12 0 no 0.170 0 0
1 61 TYR QB 28 no 100.0 99.9 1.365 1.366 0.001 14 4 no 0.100 0 0
1 62 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 63 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 64 LYS QB 26 no 100.0 99.0 2.447 2.472 0.025 14 0 no 0.273 0 0
1 64 LYS QD 51 no 100.0 98.9 1.533 1.550 0.016 11 0 no 0.273 0 0
1 64 LYS QG 23 no 100.0 99.9 0.869 0.870 0.001 16 4 no 0.092 0 0
1 66 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ASN QB 94 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 71 ASN QD 37 no 100.0 99.2 0.910 0.918 0.008 13 4 no 0.159 0 0
1 72 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 VAL QG 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 74 VAL QG 22 no 100.0 0.0 0.000 0.048 0.048 16 4 no 0.375 0 0
1 75 GLN QB 34 no 60.0 41.1 0.003 0.008 0.005 13 3 no 0.178 0 0
1 75 GLN QE 39 no 100.0 99.3 0.397 0.399 0.003 13 5 no 0.102 0 0
1 75 GLN QG 33 no 100.0 97.1 0.827 0.852 0.025 13 2 no 0.296 0 0
1 77 ASN QB 55 no 100.0 99.2 0.064 0.064 0.000 11 2 no 0.060 0 0
1 77 ASN QD 54 no 100.0 86.6 0.043 0.050 0.007 11 2 no 0.216 0 0
1 79 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.085 0 0
1 81 VAL QG 6 no 100.0 0.0 0.000 0.001 0.001 24 4 no 0.108 0 0
1 88 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 TRP QB 88 no 100.0 98.9 0.236 0.239 0.003 7 0 no 0.097 0 0
1 92 GLN QE 44 no 66.7 87.6 0.133 0.152 0.019 12 2 no 0.234 0 0
1 92 GLN QG 74 no 100.0 98.6 1.429 1.448 0.020 9 2 no 0.298 0 0
1 93 ASP QB 63 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.172 0 0
1 94 LEU QD 27 no 100.0 96.1 1.862 1.937 0.075 14 3 no 0.370 0 0
1 95 GLU QB 21 no 66.7 99.3 1.603 1.615 0.012 16 4 no 0.184 0 0
1 95 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 VAL QG 76 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.233 0 0
1 97 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLN QE 5 no 100.0 99.3 1.851 1.865 0.014 28 9 no 0.199 0 0
1 98 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.044 0 0
1 99 VAL QG 62 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.163 0 0
1 100 VAL QG 2 no 100.0 99.9 8.886 8.897 0.010 43 3 no 0.194 0 0
1 102 LEU QD 18 no 100.0 0.0 0.000 0.035 0.035 16 0 no 0.377 0 0
1 105 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 105 ASN QD 31 no 100.0 99.9 1.044 1.045 0.001 14 8 no 0.052 0 0
1 106 PRO QB 59 no 80.0 100.0 0.206 0.206 0.000 11 5 no 0.000 0 0
1 106 PRO QG 85 no 100.0 100.0 0.694 0.694 0.000 8 4 no 0.054 0 0
1 107 ASP QB 75 no 26.7 10.4 0.011 0.102 0.092 9 5 no 0.362 0 0
1 108 ASN QB 13 no 100.0 100.0 0.238 0.238 0.000 19 10 no 0.019 0 0
1 108 ASN QD 17 no 100.0 3.1 0.000 0.015 0.014 17 9 no 0.245 0 0
1 109 PRO QB 134 no 13.3 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 109 PRO QD 56 no 100.0 100.0 0.219 0.219 0.000 11 3 no 0.022 0 0
1 110 LYS QB 53 no 100.0 100.0 0.815 0.815 0.000 11 1 no 0.000 0 0
1 110 LYS QG 91 no 0.0 0.0 0.000 0.033 0.033 6 0 no 0.285 0 0
1 116 TYR QB 78 no 60.0 100.0 0.250 0.250 0.000 8 1 no 0.000 0 0
1 117 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 122 ARG QB 10 no 100.0 99.0 0.784 0.792 0.008 21 8 no 0.148 0 0
1 122 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 122 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 123 LYS QB 100 no 100.0 99.9 0.593 0.594 0.001 5 0 no 0.084 0 0
1 123 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 LYS QG 50 no 100.0 97.4 0.999 1.026 0.027 11 0 no 0.270 0 0
1 124 ARG QB 61 no 100.0 99.9 0.753 0.753 0.001 10 0 no 0.093 0 0
1 124 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 ARG QG 107 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.223 0 0
1 130 ARG QB 119 no 6.7 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 132 LEU QD 25 no 100.0 0.0 0.000 0.007 0.007 14 0 no 0.234 0 0
1 133 TYR QB 36 no 100.0 98.0 0.393 0.401 0.008 13 4 no 0.148 0 0
1 135 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.055 0 0
1 136 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.019 0 0
1 137 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.030 0 0
1 138 LEU QB 12 no 100.0 99.9 0.665 0.666 0.000 19 8 no 0.076 0 0
1 138 LEU QD 1 no 100.0 99.9 6.260 6.270 0.009 44 20 no 0.146 0 0
1 139 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 141 ASP QB 58 no 100.0 99.9 2.698 2.700 0.002 11 4 no 0.100 0 0
1 142 SER QB 45 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.075 0 0
1 143 LEU QB 11 no 100.0 99.6 0.615 0.617 0.002 20 6 no 0.128 0 0
1 143 LEU QD 30 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.146 0 0
1 144 ASN QD 89 no 100.0 98.6 2.376 2.410 0.034 7 1 no 0.471 0 0
1 145 ASP QB 77 no 100.0 92.6 0.310 0.335 0.025 8 1 no 0.471 0 0
1 151 VAL QG 60 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.178 0 0
1 152 ASP QB 105 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.142 0 0
1 154 VAL QG 69 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.118 0 0
1 156 LYS QD 8 no 100.0 96.3 0.832 0.863 0.032 21 0 no 0.274 0 0
1 158 GLU QB 49 no 100.0 99.9 0.257 0.257 0.000 11 0 no 0.056 0 0
1 158 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 159 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.061 0 0
1 160 PRO QB 40 no 100.0 99.5 0.781 0.784 0.004 13 6 no 0.107 0 0
1 160 PRO QD 35 no 100.0 99.8 0.365 0.365 0.001 13 4 no 0.064 0 0
1 160 PRO QG 68 no 100.0 100.0 1.840 1.841 0.001 10 2 no 0.065 0 0
1 161 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
stop_
save_
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