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 |
|
|
556988 |
2lrp   |
18389 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 35
_Stereo_assign_list.Deassign_percentage 33.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 63.580
_Stereo_assign_list.Total_e_high_states 114.631
_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 7 GLU QB 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.144 0 0
1 7 GLU QG 104 no 100.0 0.0 0.000 0.094 0.094 2 0 yes 1.027 1 3
1 8 LYS QD 103 no 100.0 0.0 0.000 2.074 2.074 2 0 yes 3.715 8 10
1 8 LYS QG 102 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.237 0 0
1 9 MET QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASP QB 10 no 100.0 0.0 0.000 0.078 0.078 8 0 yes 1.005 1 2
1 14 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLY QA 99 no 0.0 0.0 0.000 0.030 0.030 2 0 no 0.550 0 1
1 16 VAL QG 45 yes 85.0 38.6 1.071 2.778 1.707 4 0 yes 1.557 20 20
1 17 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QD 98 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.352 0 0
1 18 ASN QB 97 no 0.0 0.0 0.000 0.075 0.075 2 0 no 0.337 0 0
1 18 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 TRP QB 42 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.306 0 0
1 24 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 29 VAL QG 41 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.132 0 0
1 32 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 32 LYS QG 40 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.449 0 0
1 33 ILE QG 39 no 75.0 42.8 0.285 0.665 0.380 4 0 yes 1.275 4 9
1 34 VAL QG 5 no 100.0 99.1 1.257 1.269 0.012 9 0 no 0.348 0 0
1 35 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QB 11 no 100.0 0.0 0.000 0.281 0.281 8 4 no 0.422 0 0
1 40 ASN QB 93 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.216 0 0
1 40 ASN QD 9 no 0.0 0.0 0.000 2.046 2.046 8 0 yes 3.469 6 7
1 41 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QG 90 no 100.0 0.0 0.000 0.161 0.161 2 0 yes 1.186 2 3
1 44 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 SER QB 38 no 100.0 0.0 0.000 0.089 0.089 4 0 no 0.594 0 5
1 48 GLY QA 23 no 100.0 81.8 5.122 6.259 1.137 5 0 yes 2.175 9 13
1 51 ASP QB 88 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.242 0 0
1 52 GLY QA 22 no 95.0 41.0 1.940 4.730 2.790 5 0 yes 2.582 17 28
1 53 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TRP QB 8 no 100.0 75.8 3.268 4.313 1.045 8 0 yes 1.341 5 28
1 55 GLY QA 37 no 0.0 0.0 0.000 5.076 5.076 4 0 yes 3.933 18 26
1 57 VAL QG 18 no 100.0 0.0 0.000 3.220 3.220 6 0 yes 2.136 20 20
1 59 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.093 0 0
1 60 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 84 no 100.0 97.7 0.508 0.520 0.012 2 0 no 0.366 0 0
1 64 ASP QB 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 70 LYS QB 17 no 100.0 87.5 2.611 2.983 0.372 6 0 yes 1.012 1 13
1 74 ASP QB 35 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.249 0 0
1 76 LYS QB 21 no 85.0 52.2 0.885 1.696 0.811 5 0 yes 2.524 4 11
1 76 LYS QD 82 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.389 0 0
1 77 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 34 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.183 0 0
1 83 ASN QD 16 no 0.0 0.0 0.000 1.846 1.846 6 0 yes 2.452 12 31
1 84 GLU QG 15 no 100.0 0.0 0.000 2.086 2.086 6 0 yes 2.445 12 23
1 85 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QG 4 no 70.0 36.0 1.748 4.849 3.101 9 0 yes 1.891 28 55
1 92 LYS QB 53 no 100.0 99.5 1.215 1.222 0.006 3 0 no 0.322 0 0
1 93 SER QB 2 no 100.0 0.0 0.000 0.450 0.450 12 0 yes 1.487 4 7
1 94 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.096 0 0
1 95 ASN QB 33 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.499 0 0
1 95 ASN QD 77 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.315 0 0
1 99 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLY QA 32 no 95.0 0.0 0.000 0.637 0.637 4 0 yes 1.834 5 7
1 101 GLU QB 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 102 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 VAL QG 3 no 100.0 57.2 0.964 1.685 0.721 10 0 yes 2.204 6 7
1 105 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ILE QG 72 no 100.0 0.0 0.000 0.746 0.746 2 0 yes 1.356 5 15
1 109 PRO QB 52 no 90.0 71.9 1.099 1.528 0.429 3 0 yes 1.026 1 13
1 109 PRO QD 71 no 100.0 0.0 0.000 1.028 1.028 2 0 yes 1.462 7 20
1 110 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 TRP QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 119 PRO QB 14 no 100.0 63.4 7.407 11.691 4.284 6 0 yes 5.431 12 35
1 119 PRO QD 106 no 100.0 82.2 6.064 7.378 1.314 1 1 yes 3.032 5 13
1 120 PHE QB 69 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.140 0 0
1 121 SER QB 51 no 95.0 66.6 0.108 0.162 0.054 3 0 no 0.608 0 2
1 122 SER QB 24 no 100.0 67.0 2.763 4.123 1.360 5 1 yes 3.503 8 14
1 124 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 125 ARG QB 67 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.177 0 0
1 125 ARG QG 30 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.196 0 0
1 127 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 130 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 130 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 PRO QB 50 no 100.0 83.8 1.156 1.378 0.223 3 0 yes 1.274 2 3
1 134 GLN QB 63 no 0.0 0.0 0.000 2.454 2.454 2 0 yes 2.257 12 23
1 134 GLN QE 29 no 95.0 0.0 0.000 0.765 0.765 4 0 yes 1.928 6 10
1 140 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 LEU QD 7 no 0.0 0.0 0.000 0.059 0.059 8 0 no 0.498 0 0
1 142 LEU QB 61 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.247 0 0
1 143 ASP QB 28 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.369 0 0
1 144 ASN QD 20 no 95.0 28.8 4.981 17.291 12.309 5 0 yes 3.202 53 67
1 145 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 ASP QB 6 no 100.0 61.4 3.225 5.255 2.031 8 0 yes 2.709 12 24
1 147 SER QB 19 no 100.0 96.5 1.099 1.139 0.040 5 0 no 0.530 0 1
1 156 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 SER QB 27 no 65.0 8.2 0.104 1.271 1.167 4 0 yes 1.359 5 33
1 158 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 LYS QB 13 no 100.0 85.4 1.578 1.848 0.269 6 0 yes 1.515 1 5
1 159 LYS QG 57 no 0.0 0.0 0.000 0.625 0.625 2 0 yes 0.998 0 20
1 162 VAL QG 26 no 100.0 0.0 0.000 0.064 0.064 4 0 no 0.603 0 2
1 163 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 ASN QB 12 no 75.0 64.4 0.446 0.692 0.246 7 2 no 0.767 0 5
1 164 ASN QD 1 no 55.0 4.0 0.148 3.686 3.538 18 6 yes 2.279 18 57
1 166 LYS QB 55 no 100.0 0.0 0.000 0.042 0.042 2 0 no 0.499 0 0
1 167 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 171 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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