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 |
|
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583619 |
2mje   |
19718 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mje
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.1
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 2.065
_Stereo_assign_list.Total_e_high_states 201.419
_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 LEU QB 30 no 100.0 100.0 2.842 2.842 0.000 11 3 no 0.000 0 0
1 4 LEU QD 3 no 100.0 100.0 26.049 26.051 0.001 36 7 no 0.067 0 0
1 5 LYS QG 59 no 52.6 99.6 0.110 0.111 0.000 7 1 no 0.037 0 0
1 6 ILE QG 13 no 100.0 100.0 0.081 0.081 0.000 16 1 no 0.241 0 0
1 8 PHE QB 6 no 100.0 99.9 4.924 4.929 0.005 21 8 no 0.085 0 0
1 9 ILE QG 29 no 84.2 99.5 1.415 1.422 0.007 11 3 no 0.134 0 0
1 10 LEU QB 15 no 100.0 90.8 8.091 8.906 0.816 15 3 yes 1.575 9 9
1 10 LEU QD 68 no 100.0 100.0 1.029 1.029 0.000 6 2 no 0.034 0 0
1 11 LYS QB 83 no 89.5 97.4 0.043 0.044 0.001 4 1 no 0.050 0 0
1 11 LYS QE 97 no 10.5 97.1 0.002 0.002 0.000 1 1 no 0.031 0 0
1 12 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLY QA 65 no 100.0 98.8 0.043 0.044 0.001 6 0 no 0.052 0 0
1 14 SER QB 46 no 100.0 99.7 4.361 4.373 0.012 9 4 no 0.130 0 0
1 15 GLN QE 41 no 63.2 86.4 1.535 1.777 0.242 9 1 yes 1.498 14 25
1 15 GLN QG 28 no 100.0 99.5 1.971 1.981 0.010 11 3 no 0.143 0 0
1 16 LYS QB 17 no 89.5 70.8 0.028 0.039 0.012 14 4 no 0.186 0 0
1 16 LYS QD 58 no 100.0 100.0 1.124 1.124 0.000 7 1 no 0.036 0 0
1 16 LYS QE 69 no 94.7 100.0 0.274 0.275 0.000 6 4 no 0.024 0 0
1 16 LYS QG 27 no 89.5 94.7 0.015 0.015 0.001 11 3 no 0.130 0 0
1 18 TYR QB 19 no 100.0 100.0 0.006 0.006 0.000 13 2 no 0.101 0 0
1 20 VAL QG 5 no 100.0 100.0 15.731 15.732 0.001 27 8 no 0.059 0 0
1 21 CYS QB 34 no 100.0 99.8 1.951 1.955 0.004 10 4 no 0.080 0 0
1 22 GLU QG 53 no 100.0 97.1 0.176 0.182 0.005 8 2 no 0.124 0 0
1 24 GLU QG 74 no 36.8 99.5 0.198 0.199 0.001 5 2 no 0.062 0 0
1 26 ILE QG 51 no 47.4 89.4 0.009 0.010 0.001 8 1 no 0.061 0 0
1 28 ASP QB 16 no 100.0 98.8 0.589 0.596 0.007 14 2 no 0.091 0 0
1 29 ILE QG 20 no 100.0 100.0 1.176 1.177 0.000 13 3 no 0.044 0 0
1 31 GLN QB 32 no 100.0 99.8 2.350 2.355 0.005 10 3 no 0.113 0 0
1 31 GLN QE 88 no 100.0 100.0 0.002 0.002 0.000 3 2 no 0.092 0 0
1 31 GLN QG 50 no 94.7 95.5 0.069 0.072 0.003 8 1 no 0.182 0 0
1 32 GLY QA 56 no 100.0 99.2 0.703 0.709 0.006 8 3 no 0.113 0 0
1 33 HIS QB 7 no 89.5 82.5 0.126 0.153 0.027 19 4 no 0.159 0 0
1 34 ASN QB 64 no 100.0 99.0 0.236 0.239 0.002 6 0 no 0.092 0 0
1 34 ASN QD 55 no 52.6 92.9 0.177 0.191 0.014 8 3 no 0.135 0 0
1 35 LEU QB 22 no 100.0 99.8 4.969 4.979 0.009 12 5 no 0.121 0 0
1 35 LEU QD 1 no 100.0 99.7 15.558 15.608 0.050 43 14 no 0.241 0 0
1 36 ASP QB 72 no 31.6 99.1 0.132 0.133 0.001 5 1 no 0.060 0 0
1 37 MET QB 67 no 100.0 97.6 0.486 0.498 0.012 6 2 no 0.121 0 0
1 52 VAL QG 37 no 89.5 96.4 0.164 0.171 0.006 9 0 no 0.094 0 0
1 53 ILE QG 49 no 100.0 99.6 5.194 5.213 0.019 8 0 no 0.128 0 0
1 54 VAL QG 4 no 100.0 99.5 4.864 4.886 0.023 29 10 no 0.148 0 0
1 55 ASP QB 11 no 15.8 84.6 0.227 0.269 0.042 17 4 no 0.170 0 0
1 57 ASP QB 26 no 100.0 99.8 1.228 1.231 0.003 11 3 no 0.085 0 0
1 58 TYR QB 45 no 100.0 87.3 0.255 0.292 0.037 9 4 no 0.212 0 0
1 59 TYR QB 8 no 31.6 20.5 0.022 0.109 0.087 19 5 no 0.278 0 0
1 60 ASP QB 48 no 94.7 92.7 0.166 0.179 0.013 8 0 no 0.165 0 0
1 62 LEU QB 14 no 100.0 99.7 3.698 3.709 0.011 16 7 no 0.133 0 0
1 62 LEU QD 9 no 100.0 100.0 6.819 6.820 0.001 19 6 no 0.087 0 0
1 63 PRO QB 92 no 100.0 100.0 0.053 0.053 0.000 2 0 no 0.000 0 0
1 63 PRO QD 44 no 100.0 100.0 0.451 0.451 0.000 9 4 no 0.010 0 0
1 63 PRO QG 82 no 100.0 99.9 0.950 0.952 0.001 4 1 no 0.063 0 0
1 65 PRO QB 73 no 100.0 84.2 1.059 1.257 0.198 5 2 yes 1.052 1 5
1 65 PRO QD 52 no 57.9 97.8 0.219 0.223 0.005 8 2 no 0.095 0 0
1 65 PRO QG 94 no 84.2 100.0 1.395 1.396 0.000 2 1 no 0.036 0 0
1 66 GLU QG 36 no 100.0 99.5 0.328 0.330 0.002 9 0 no 0.071 0 0
1 67 ASP QB 81 no 100.0 100.0 1.064 1.065 0.001 4 1 no 0.085 0 0
1 68 ASP QB 70 no 100.0 98.7 0.064 0.065 0.001 5 0 no 0.079 0 0
1 69 GLU QB 80 no 100.0 99.6 0.039 0.039 0.000 4 1 no 0.000 0 0
1 70 ASN QD 24 no 89.5 99.9 2.087 2.089 0.002 11 1 no 0.085 0 0
1 71 ASP QB 47 no 100.0 99.9 1.326 1.328 0.002 8 0 no 0.088 0 0
1 73 LEU QB 25 no 100.0 99.8 1.205 1.207 0.002 11 2 no 0.076 0 0
1 73 LEU QD 93 no 94.7 100.0 1.601 1.601 0.000 2 1 no 0.000 0 0
1 74 ASP QB 42 no 100.0 99.3 0.174 0.176 0.001 9 2 no 0.050 0 0
1 75 LEU QB 43 no 100.0 100.0 2.631 2.631 0.000 9 4 no 0.040 0 0
1 75 LEU QD 23 no 100.0 100.0 9.687 9.689 0.002 12 6 no 0.050 0 0
1 77 TYR QB 57 no 5.3 86.8 0.037 0.043 0.006 7 1 no 0.112 0 0
1 78 GLY QA 61 no 100.0 99.4 1.148 1.156 0.007 7 2 no 0.112 0 0
1 79 LEU QB 54 no 78.9 79.5 0.026 0.033 0.007 8 3 no 0.117 0 0
1 79 LEU QD 12 no 100.0 99.8 6.192 6.202 0.010 17 6 no 0.113 0 0
1 81 GLU QB 63 no 100.0 99.9 1.263 1.264 0.002 6 0 no 0.117 0 0
1 81 GLU QG 85 no 36.8 99.2 0.076 0.077 0.001 3 0 no 0.059 0 0
1 83 SER QB 31 no 36.8 28.6 0.059 0.205 0.146 10 2 yes 1.089 1 4
1 84 ARG QB 77 no 5.3 83.0 0.156 0.188 0.032 4 0 no 0.224 0 0
1 84 ARG QD 33 no 73.7 99.4 0.402 0.404 0.002 10 4 no 0.110 0 0
1 84 ARG QG 66 no 78.9 99.3 0.269 0.271 0.002 6 1 no 0.121 0 0
1 85 LEU QB 87 no 78.9 99.8 1.247 1.249 0.002 3 2 no 0.156 0 0
1 85 LEU QD 75 no 100.0 99.9 1.815 1.817 0.002 5 3 no 0.095 0 0
1 89 ILE QG 76 no 94.7 99.9 0.359 0.359 0.000 4 0 no 0.092 0 0
1 90 LYS QB 40 no 94.7 89.6 0.008 0.009 0.001 9 1 no 0.102 0 0
1 90 LYS QG 35 no 100.0 99.9 2.110 2.113 0.003 9 0 no 0.072 0 0
1 91 MET QG 10 no 100.0 99.9 2.070 2.073 0.003 18 4 no 0.079 0 0
1 92 SER QB 39 no 100.0 99.9 0.563 0.563 0.000 9 1 no 0.075 0 0
1 93 LYS QB 91 no 78.9 94.9 0.006 0.006 0.000 2 0 no 0.043 0 0
1 93 LYS QE 96 no 73.7 99.9 0.861 0.862 0.001 1 0 no 0.087 0 0
1 93 LYS QG 90 no 21.1 85.0 0.001 0.001 0.000 2 0 no 0.059 0 0
1 94 ASP QB 62 no 94.7 99.8 0.705 0.706 0.001 6 0 no 0.062 0 0
1 95 ILE QG 18 no 100.0 99.6 2.700 2.712 0.012 13 1 no 0.127 0 0
1 96 ASP QB 60 no 31.6 96.5 0.072 0.075 0.003 7 2 no 0.129 0 0
1 97 GLY QA 79 no 100.0 100.0 0.844 0.844 0.000 4 1 no 0.042 0 0
1 98 ILE QG 86 no 10.5 83.4 0.002 0.003 0.000 3 2 no 0.038 0 0
1 99 ARG QB 21 no 100.0 93.4 0.345 0.369 0.024 12 2 no 0.184 0 0
1 99 ARG QG 38 no 100.0 99.2 0.135 0.136 0.001 9 1 no 0.086 0 0
1 100 VAL QG 2 no 100.0 99.8 26.283 26.330 0.047 42 8 no 0.300 0 0
1 102 LEU QB 71 no 26.3 93.5 0.131 0.140 0.009 5 1 no 0.170 0 0
1 102 LEU QD 84 no 84.2 100.0 3.893 3.894 0.001 4 3 no 0.059 0 0
1 113 ASP QB 89 no 52.6 49.5 0.025 0.049 0.025 2 0 no 0.309 0 0
1 114 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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