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 |
|
|
520963 |
2l4e   |
17238 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.194
_Stereo_assign_list.Total_e_high_states 96.417
_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 LYS QB 72 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.108 0 0
1 4 LYS QD 78 no 60.0 99.5 0.134 0.134 0.001 1 0 no 0.107 0 0
1 5 ARG QB 28 no 100.0 91.8 0.723 0.788 0.065 11 3 no 0.330 0 0
1 5 ARG QG 53 no 95.0 33.3 0.032 0.095 0.064 7 3 no 0.330 0 0
1 6 LYS QB 69 no 40.0 99.8 0.265 0.265 0.001 4 0 no 0.079 0 0
1 6 LYS QD 77 no 35.0 33.4 0.003 0.010 0.007 1 0 no 0.199 0 0
1 7 ASP QB 62 no 90.0 86.1 0.036 0.042 0.006 5 0 no 0.151 0 0
1 9 SER QB 15 no 100.0 99.2 1.939 1.953 0.015 14 4 no 0.117 0 0
1 10 PRO QB 65 no 100.0 99.5 1.602 1.610 0.009 5 2 no 0.178 0 0
1 10 PRO QG 59 no 100.0 98.6 4.051 4.111 0.060 6 2 no 0.260 0 0
1 11 GLU QB 46 no 85.0 38.9 0.023 0.060 0.036 8 1 no 0.260 0 0
1 11 GLU QG 34 no 100.0 99.3 1.134 1.142 0.008 10 2 no 0.178 0 0
1 12 GLN QB 13 no 95.0 97.8 0.289 0.295 0.006 15 4 no 0.101 0 0
1 12 GLN QE 36 no 100.0 99.7 0.301 0.302 0.001 9 1 no 0.105 0 0
1 13 GLU QG 19 no 100.0 85.6 0.062 0.073 0.011 12 0 no 0.133 0 0
1 15 ILE QG 11 no 95.0 99.3 0.023 0.023 0.000 16 3 no 0.033 0 0
1 16 GLU QB 61 no 100.0 100.0 0.079 0.079 0.000 5 0 no 0.005 0 0
1 16 GLU QG 24 no 95.0 100.0 1.395 1.395 0.000 11 0 no 0.040 0 0
1 17 SER QB 33 no 100.0 96.6 0.751 0.778 0.026 10 2 no 0.181 0 0
1 18 PHE QB 9 no 100.0 79.3 0.091 0.115 0.024 18 7 no 0.494 0 0
1 20 SER QB 21 no 100.0 90.3 0.512 0.567 0.055 12 4 no 0.194 0 0
1 21 LEU QB 8 no 100.0 97.4 1.087 1.116 0.029 19 9 no 0.143 0 0
1 21 LEU QD 6 no 100.0 68.9 4.214 6.115 1.900 21 9 yes 1.494 17 21
1 23 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 LYS QD 56 no 70.0 98.1 0.198 0.201 0.004 6 0 no 0.086 0 0
1 23 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 CYS QB 32 no 60.0 97.4 0.224 0.230 0.006 10 2 no 0.141 0 0
1 25 ASP QB 18 no 65.0 75.0 0.056 0.074 0.019 13 6 no 0.170 0 0
1 26 PRO QB 55 no 100.0 100.0 0.039 0.039 0.000 6 0 no 0.226 0 0
1 26 PRO QD 22 no 100.0 100.0 0.022 0.022 0.000 12 5 no 0.190 0 0
1 26 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 27 LYS QB 23 no 100.0 98.6 2.959 3.001 0.042 12 6 no 0.308 0 0
1 27 LYS QD 52 no 95.0 92.2 0.285 0.309 0.024 7 3 no 0.308 0 0
1 27 LYS QG 75 no 35.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 28 VAL QG 3 no 100.0 97.5 21.946 22.514 0.568 25 8 yes 0.918 0 18
1 29 SER QB 7 no 65.0 87.8 0.462 0.525 0.064 19 5 no 0.180 0 0
1 30 ARG QB 45 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.003 0 0
1 30 ARG QD 63 no 25.0 99.5 0.001 0.001 0.000 5 1 no 0.009 0 0
1 30 ARG QG 27 no 60.0 98.6 0.205 0.208 0.003 11 2 no 0.160 0 0
1 31 LYS QB 38 no 100.0 99.4 0.936 0.942 0.006 9 2 no 0.205 0 0
1 31 LYS QD 48 no 100.0 99.8 0.635 0.636 0.002 7 0 no 0.120 0 0
1 31 LYS QE 60 no 65.0 96.8 0.592 0.611 0.020 6 3 no 0.080 0 0
1 31 LYS QG 40 no 90.0 99.9 0.353 0.353 0.000 9 3 no 0.072 0 0
1 32 TYR QB 31 no 100.0 100.0 1.516 1.516 0.000 10 0 no 0.034 0 0
1 33 LEU QB 10 no 100.0 100.0 1.455 1.455 0.000 16 3 no 0.051 0 0
1 33 LEU QD 1 no 100.0 98.9 16.385 16.566 0.181 56 14 no 0.559 0 1
1 34 GLN QB 12 no 100.0 99.4 2.736 2.753 0.018 15 4 no 0.161 0 0
1 34 GLN QE 64 yes 90.0 82.2 0.277 0.337 0.060 5 2 no 0.277 0 0
1 34 GLN QG 26 no 100.0 94.2 0.277 0.294 0.017 11 1 no 0.339 0 0
1 35 ARG QB 41 no 65.0 93.4 0.180 0.193 0.013 9 4 no 0.242 0 0
1 35 ARG QD 43 no 80.0 99.8 0.227 0.227 0.000 9 6 no 0.072 0 0
1 35 ARG QG 29 no 65.0 99.2 0.575 0.580 0.005 11 4 no 0.110 0 0
1 36 ASN QB 20 no 20.0 68.9 0.061 0.088 0.027 12 2 no 0.264 0 0
1 36 ASN QD 4 no 20.0 54.5 0.163 0.299 0.136 22 9 no 0.972 0 10
1 37 HIS QB 71 no 55.0 100.0 0.029 0.029 0.000 2 0 no 0.002 0 0
1 38 TRP QB 51 no 100.0 85.8 0.051 0.059 0.008 7 1 no 0.236 0 0
1 39 ASN QB 17 no 100.0 95.1 1.032 1.085 0.054 13 5 no 0.277 0 0
1 39 ASN QD 39 no 100.0 59.5 1.090 1.833 0.742 9 3 no 0.703 0 7
1 40 ILE QG 5 no 85.0 94.9 1.715 1.808 0.093 21 5 no 0.235 0 0
1 41 ASN QD 50 yes 100.0 99.8 0.590 0.592 0.001 7 1 no 0.047 0 0
1 42 TYR QB 42 no 100.0 98.3 0.027 0.027 0.000 9 5 no 0.171 0 0
1 44 LEU QB 16 no 100.0 99.9 2.827 2.831 0.004 13 3 no 0.078 0 0
1 44 LEU QD 2 yes 100.0 95.6 10.709 11.200 0.492 33 10 yes 0.615 0 20
1 45 ASN QD 30 no 100.0 82.9 0.138 0.166 0.028 10 0 no 0.214 0 0
1 46 ASP QB 14 no 85.0 1.3 0.002 0.164 0.162 14 4 no 0.972 0 6
1 47 TYR QB 25 no 100.0 100.0 0.013 0.013 0.000 11 1 no 0.123 0 0
1 48 TYR QB 54 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 49 ASP QB 37 no 95.0 80.8 0.199 0.247 0.047 9 2 no 0.187 0 0
1 50 LYS QB 58 no 20.0 80.3 0.070 0.087 0.017 6 1 no 0.157 0 0
1 50 LYS QG 57 no 10.0 100.0 0.003 0.003 0.000 6 1 no 0.000 0 0
1 51 GLU QB 47 no 100.0 99.8 1.146 1.149 0.003 7 0 no 0.087 0 0
1 51 GLU QG 35 no 100.0 99.7 0.052 0.052 0.000 9 0 no 0.035 0 0
1 52 ILE QG 44 no 100.0 100.0 0.002 0.002 0.000 8 0 no 0.069 0 0
1 55 PHE QB 67 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.114 0 0
1 57 ASP QB 66 no 25.0 95.7 0.006 0.006 0.000 4 0 no 0.058 0 0
1 58 GLU QB 70 no 40.0 53.6 0.004 0.008 0.004 3 1 no 0.073 0 0
1 58 GLU QG 73 no 90.0 84.5 0.003 0.004 0.001 2 1 no 0.075 0 0
1 59 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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