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 |
|
|
549067 |
2lau   |
17456 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lau
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 3.281
_Stereo_assign_list.Total_e_high_states 182.513
_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 95 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.023 0 0
1 4 GLY QA 26 no 73.7 17.9 0.003 0.016 0.013 16 8 no 0.171 0 0
1 5 PHE QB 59 no 100.0 99.8 4.005 4.012 0.007 8 4 no 0.140 0 0
1 7 CYS QB 52 no 31.6 1.4 0.000 0.018 0.018 10 10 no 0.179 0 0
1 8 CYS QB 72 no 57.9 35.4 0.006 0.017 0.011 5 0 no 0.108 0 0
1 9 VAL QG 13 no 100.0 99.6 18.561 18.634 0.073 31 9 no 0.366 0 0
1 10 PRO QD 28 no 100.0 99.1 0.578 0.583 0.005 16 12 no 0.131 0 0
1 14 ASN QB 20 no 94.7 94.9 2.501 2.635 0.134 25 7 no 0.366 0 0
1 14 ASN QD 35 no 89.5 94.2 0.650 0.690 0.040 14 14 no 0.350 0 0
1 15 ASN QB 55 no 15.8 31.1 0.000 0.001 0.001 9 0 no 0.080 0 0
1 15 ASN QD 80 no 68.4 99.0 0.233 0.236 0.002 4 4 no 0.143 0 0
1 16 SER QB 39 no 100.0 87.7 1.271 1.450 0.179 13 8 no 0.374 0 0
1 17 HIS QB 58 no 78.9 99.7 1.699 1.704 0.005 8 2 no 0.086 0 0
1 18 ARG QB 38 no 94.7 99.0 1.171 1.184 0.012 13 4 no 0.241 0 0
1 18 ARG QD 94 no 68.4 99.7 0.952 0.955 0.003 1 0 no 0.136 0 0
1 18 ARG QG 93 no 63.2 99.2 0.284 0.286 0.002 1 0 no 0.099 0 0
1 19 ASP QB 10 no 78.9 98.5 2.390 2.427 0.036 36 12 no 0.353 0 0
1 20 LYS QB 51 no 100.0 1.0 0.000 0.000 0.000 10 8 no 0.029 0 0
1 20 LYS QG 92 no 68.4 100.0 0.391 0.391 0.000 1 0 no 0.017 0 0
1 22 LEU QB 43 no 100.0 97.1 2.573 2.651 0.078 12 0 no 0.223 0 0
1 22 LEU QD 8 no 100.0 97.4 2.992 3.071 0.079 39 25 no 0.353 0 0
1 23 HIS QB 17 no 100.0 99.5 1.111 1.117 0.005 26 9 no 0.061 0 0
1 24 PHE QB 44 no 100.0 99.8 0.468 0.469 0.001 12 4 no 0.045 0 0
1 25 TYR QB 23 no 100.0 1.8 0.000 0.002 0.002 19 0 no 0.044 0 0
1 27 PHE QB 40 no 100.0 95.1 1.711 1.799 0.088 13 13 no 0.342 0 0
1 28 PRO QB 16 no 100.0 95.7 0.968 1.012 0.044 29 18 no 0.163 0 0
1 28 PRO QD 9 no 100.0 91.3 3.581 3.920 0.340 38 13 no 0.380 0 0
1 28 PRO QG 21 no 100.0 99.3 9.791 9.861 0.070 22 4 no 0.289 0 0
1 29 LYS QB 79 no 100.0 99.4 0.688 0.693 0.004 4 0 no 0.123 0 0
1 29 LYS QG 91 no 78.9 99.9 0.461 0.462 0.000 1 0 no 0.046 0 0
1 30 ASP QB 5 no 100.0 99.7 14.511 14.561 0.049 42 28 no 0.108 0 0
1 32 GLU QB 54 no 100.0 88.1 1.739 1.974 0.235 9 0 no 0.456 0 0
1 32 GLU QG 56 no 78.9 99.2 0.159 0.161 0.001 9 5 no 0.059 0 0
1 33 LEU QB 18 no 100.0 56.1 0.017 0.030 0.013 26 22 no 0.101 0 0
1 33 LEU QD 1 no 100.0 75.7 0.518 0.684 0.166 58 41 no 0.391 0 0
1 34 ARG QB 33 no 100.0 96.7 0.422 0.436 0.014 14 2 no 0.171 0 0
1 34 ARG QD 90 no 84.2 99.6 0.385 0.386 0.001 1 0 no 0.087 0 0
1 34 ARG QG 64 no 68.4 98.6 0.160 0.163 0.002 7 2 no 0.094 0 0
1 35 ARG QB 42 no 100.0 99.8 0.856 0.858 0.002 12 0 no 0.116 0 0
1 35 ARG QD 86 no 63.2 99.6 0.150 0.151 0.001 2 0 no 0.053 0 0
1 35 ARG QG 78 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.073 0 0
1 36 LEU QB 14 no 100.0 98.4 0.490 0.498 0.008 30 11 no 0.102 0 0
1 36 LEU QD 47 no 78.9 100.0 0.159 0.159 0.000 11 5 no 0.015 0 0
1 37 TRP QB 30 no 100.0 99.5 1.388 1.395 0.006 15 2 no 0.182 0 0
1 38 LEU QB 57 no 100.0 90.6 1.916 2.115 0.199 8 0 no 0.376 0 0
1 38 LEU QD 15 no 100.0 99.8 1.447 1.450 0.003 29 12 no 0.114 0 0
1 39 LYS QB 32 no 100.0 99.3 5.624 5.664 0.040 14 0 no 0.235 0 0
1 39 LYS QD 85 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 39 LYS QG 84 no 100.0 96.3 3.358 3.488 0.129 2 0 no 0.319 0 0
1 40 ASN QB 19 no 94.7 99.4 2.206 2.219 0.013 25 1 no 0.314 0 0
1 40 ASN QD 25 no 100.0 99.8 2.081 2.086 0.005 18 8 no 0.101 0 0
1 41 VAL QG 6 no 100.0 99.7 14.513 14.557 0.044 41 8 no 0.255 0 0
1 42 SER QB 66 no 100.0 91.2 2.432 2.667 0.235 7 4 no 0.365 0 0
1 43 ARG QB 89 no 21.1 96.2 0.066 0.069 0.003 1 0 no 0.194 0 0
1 43 ARG QG 88 no 68.4 99.6 0.279 0.281 0.001 1 0 no 0.140 0 0
1 45 GLY QA 50 no 63.2 90.1 0.157 0.175 0.017 10 1 no 0.254 0 0
1 46 VAL QG 45 no 63.2 73.8 0.032 0.043 0.011 12 6 no 0.219 0 0
1 47 SER QB 60 no 100.0 95.3 2.671 2.804 0.133 8 5 no 0.276 0 0
1 53 PHE QB 73 no 100.0 99.7 1.623 1.628 0.005 5 2 no 0.086 0 0
1 54 GLN QB 62 no 94.7 54.0 0.001 0.002 0.001 8 8 no 0.075 0 0
1 54 GLN QG 69 no 89.5 99.7 0.373 0.374 0.001 6 6 no 0.087 0 0
1 55 PRO QB 29 no 94.7 98.8 0.555 0.562 0.007 15 1 no 0.069 0 0
1 55 PRO QD 12 no 100.0 99.7 1.958 1.963 0.005 33 23 no 0.114 0 0
1 58 GLY QA 71 no 100.0 33.3 0.023 0.069 0.046 5 0 no 0.194 0 0
1 59 HIS QB 41 no 100.0 98.8 2.155 2.182 0.027 12 0 no 0.374 0 0
1 60 ARG QB 34 no 100.0 94.7 0.386 0.407 0.022 14 4 no 0.162 0 0
1 60 ARG QD 77 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 60 ARG QG 76 no 63.2 100.0 0.235 0.235 0.000 4 0 no 0.000 0 0
1 61 LEU QB 36 no 100.0 99.6 2.870 2.883 0.013 13 0 no 0.142 0 0
1 61 LEU QD 2 no 100.0 98.0 4.972 5.072 0.101 53 4 no 0.401 0 0
1 62 CYS QB 11 no 100.0 97.5 3.212 3.296 0.084 35 16 no 0.278 0 0
1 63 SER QB 24 no 100.0 98.9 4.547 4.599 0.052 19 9 no 0.282 0 0
1 64 VAL QG 22 no 100.0 99.5 7.144 7.179 0.035 21 9 no 0.350 0 0
1 65 HIS QB 65 no 63.2 94.3 1.069 1.134 0.065 7 4 no 0.332 0 0
1 66 PHE QB 61 no 100.0 99.2 1.161 1.170 0.009 8 7 no 0.181 0 0
1 67 GLN QB 48 no 31.6 99.1 0.176 0.178 0.002 11 7 no 0.111 0 0
1 67 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 68 GLY QA 83 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.168 0 0
1 69 GLY QA 82 no 78.9 97.6 0.312 0.319 0.008 2 0 no 0.166 0 0
1 70 ARG QB 46 no 15.8 99.7 0.155 0.155 0.001 11 0 no 0.039 0 0
1 70 ARG QD 74 no 26.3 99.8 0.044 0.044 0.000 4 0 no 0.037 0 0
1 70 ARG QG 68 no 84.2 99.9 0.442 0.442 0.001 6 0 no 0.065 0 0
1 71 LYS QB 70 no 100.0 0.0 0.000 0.002 0.002 5 0 no 0.119 0 0
1 71 LYS QD 53 no 78.9 99.8 0.404 0.405 0.001 9 0 no 0.055 0 0
1 71 LYS QE 31 no 100.0 99.7 2.933 2.943 0.010 14 0 no 0.183 0 0
1 71 LYS QG 63 no 63.2 97.9 0.216 0.221 0.005 7 0 no 0.133 0 0
1 73 TYR QB 67 no 26.3 96.5 0.012 0.012 0.000 6 0 no 0.067 0 0
1 75 VAL QG 3 no 100.0 99.4 10.641 10.705 0.064 49 14 no 0.350 0 0
1 76 ARG QB 27 no 47.4 42.3 0.002 0.004 0.002 16 12 no 0.068 0 0
1 76 ARG QD 49 no 94.7 99.9 0.650 0.651 0.001 11 11 no 0.050 0 0
1 76 ARG QG 87 no 15.8 99.9 0.449 0.449 0.000 1 0 no 0.070 0 0
1 77 VAL QG 4 no 100.0 99.9 8.846 8.854 0.008 43 27 no 0.132 0 0
1 78 PRO QB 37 no 42.1 77.9 0.123 0.157 0.035 13 4 no 0.151 0 0
1 78 PRO QD 7 no 100.0 98.7 4.177 4.230 0.053 40 7 no 0.215 0 0
1 80 ILE QG 81 no 63.2 99.2 0.585 0.590 0.005 3 0 no 0.131 0 0
stop_
save_
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