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 |
|
|
467180 |
2kkr   |
16397 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kkr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_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 20
_Stereo_assign_list.Total_e_low_states 1.391
_Stereo_assign_list.Total_e_high_states 197.942
_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 12 ARG QB 67 no 95.0 72.8 0.014 0.019 0.005 7 0 no 0.237 0 0
1 12 ARG QG 77 no 40.0 94.3 0.065 0.069 0.004 6 0 no 0.194 0 0
1 13 GLU QB 76 no 80.0 57.0 0.039 0.068 0.029 6 0 no 0.262 0 0
1 13 GLU QG 53 no 100.0 97.9 2.051 2.096 0.045 9 0 no 0.322 0 0
1 14 PHE QB 17 no 100.0 99.5 2.317 2.330 0.013 17 8 no 0.136 0 0
1 15 ASP QB 25 no 100.0 96.8 1.312 1.356 0.044 15 6 no 0.277 0 0
1 16 PRO QB 43 no 100.0 99.7 3.465 3.475 0.009 11 4 no 0.133 0 0
1 16 PRO QD 61 no 60.0 65.5 0.003 0.005 0.002 9 3 no 0.072 0 0
1 18 ILE QG 29 no 100.0 98.3 0.204 0.207 0.003 14 4 no 0.097 0 0
1 19 HIS QB 18 no 95.0 91.0 0.075 0.082 0.007 16 0 no 0.111 0 0
1 20 CYS QB 6 no 100.0 99.7 9.820 9.850 0.030 25 6 no 0.215 0 0
1 23 ILE QG 28 no 100.0 99.5 1.062 1.068 0.006 14 0 no 0.114 0 0
1 24 ASP QB 13 no 95.0 80.0 0.112 0.141 0.028 19 0 no 0.272 0 0
1 25 LEU QB 57 no 100.0 99.7 2.610 2.618 0.008 9 1 no 0.153 0 0
1 25 LEU QD 24 no 100.0 99.8 1.673 1.678 0.004 15 6 no 0.100 0 0
1 26 ASP QB 62 no 75.0 56.9 0.034 0.060 0.026 8 0 no 0.287 0 0
1 28 LYS QB 80 no 100.0 98.1 0.209 0.213 0.004 6 2 no 0.165 0 0
1 28 LYS QD 75 no 10.0 97.4 0.089 0.091 0.002 6 0 no 0.177 0 0
1 28 LYS QE 83 no 85.0 99.1 0.404 0.408 0.004 5 4 no 0.165 0 0
1 28 LYS QG 38 no 95.0 98.3 1.264 1.286 0.022 12 3 no 0.180 0 0
1 29 LYS QB 73 no 100.0 96.1 0.531 0.553 0.021 7 2 no 0.204 0 0
1 29 LYS QD 85 no 95.0 99.7 0.935 0.938 0.003 4 2 no 0.081 0 0
1 29 LYS QG 72 no 100.0 98.9 0.116 0.117 0.001 7 2 no 0.125 0 0
1 30 PRO QB 14 no 100.0 94.7 0.056 0.059 0.003 19 4 no 0.194 0 0
1 30 PRO QD 40 no 95.0 99.7 0.008 0.008 0.000 12 6 no 0.111 0 0
1 30 PRO QG 39 no 100.0 98.5 2.300 2.335 0.036 12 4 no 0.220 0 0
1 31 CYS QB 12 no 100.0 97.8 0.896 0.916 0.020 20 3 no 0.181 0 0
1 33 ARG QB 9 no 100.0 99.1 1.225 1.236 0.011 22 10 no 0.133 0 0
1 33 ARG QD 31 no 100.0 93.6 0.470 0.502 0.032 14 5 no 0.221 0 0
1 33 ARG QG 65 no 100.0 98.9 0.869 0.878 0.009 8 1 no 0.167 0 0
1 34 SER QB 33 no 100.0 99.9 5.902 5.906 0.004 13 2 no 0.095 0 0
1 35 LEU QB 22 no 100.0 99.5 0.986 0.991 0.005 15 4 no 0.095 0 0
1 37 CYS QB 7 no 100.0 99.7 6.001 6.017 0.016 23 10 no 0.133 0 0
1 38 LYS QB 64 no 100.0 100.0 1.931 1.931 0.000 8 1 no 0.049 0 0
1 38 LYS QE 86 no 95.0 99.8 2.387 2.393 0.006 4 3 no 0.121 0 0
1 38 LYS QG 71 no 100.0 96.0 0.202 0.210 0.008 7 1 no 0.134 0 0
1 40 HIS QB 5 no 100.0 98.7 1.155 1.171 0.016 28 8 no 0.209 0 0
1 41 SER QB 60 no 100.0 98.0 1.754 1.791 0.037 9 2 no 0.189 0 0
1 42 LEU QB 48 no 100.0 94.1 0.075 0.079 0.005 10 3 no 0.070 0 0
1 42 LEU QD 4 no 100.0 99.4 4.791 4.820 0.029 29 10 no 0.150 0 0
1 44 GLN QE 19 no 100.0 99.9 5.325 5.333 0.007 16 5 no 0.115 0 0
1 44 GLN QG 10 no 75.0 41.1 0.021 0.052 0.031 21 1 no 0.211 0 0
1 45 ARG QD 15 no 100.0 99.4 3.233 3.251 0.018 18 7 no 0.115 0 0
1 45 ARG QG 16 no 100.0 86.5 0.015 0.017 0.002 17 4 no 0.066 0 0
1 46 ARG QB 42 no 100.0 99.4 0.419 0.422 0.003 11 3 no 0.083 0 0
1 46 ARG QD 23 no 100.0 99.5 0.480 0.483 0.002 15 6 no 0.086 0 0
1 46 ARG QG 26 no 100.0 100.0 1.270 1.271 0.000 15 7 no 0.043 0 0
1 49 GLN QB 74 no 95.0 99.4 0.618 0.622 0.004 6 0 no 0.259 0 0
1 49 GLN QE 91 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.094 0 0
1 49 GLN QG 52 no 95.0 88.8 0.050 0.056 0.006 9 0 no 0.219 0 0
1 50 GLY QA 45 no 100.0 97.8 0.818 0.836 0.018 11 7 no 0.127 0 0
1 51 ARG QB 37 no 100.0 99.9 0.787 0.787 0.000 12 3 no 0.099 0 0
1 51 ARG QD 8 no 100.0 99.5 4.231 4.250 0.019 23 12 no 0.201 0 0
1 51 ARG QG 44 no 100.0 97.5 3.313 3.399 0.085 11 5 no 0.347 0 0
1 51 ARG QH1 27 no 100.0 99.3 3.420 3.443 0.023 15 9 no 0.119 0 0
1 51 ARG QH2 70 no 100.0 100.0 0.049 0.049 0.000 7 1 no 0.000 0 0
1 52 ARG QB 56 no 100.0 96.6 0.491 0.508 0.017 9 1 no 0.199 0 0
1 52 ARG QG 46 no 100.0 90.1 0.003 0.004 0.000 10 0 no 0.136 0 0
1 53 LYS QB 49 no 95.0 99.3 0.056 0.057 0.000 10 4 no 0.045 0 0
1 53 LYS QD 51 no 100.0 99.7 2.169 2.176 0.007 10 5 no 0.201 0 0
1 53 LYS QG 63 no 95.0 97.7 0.043 0.044 0.001 8 1 no 0.085 0 0
1 54 ARG QB 41 no 100.0 99.5 0.889 0.893 0.004 11 3 no 0.229 0 0
1 54 ARG QG 66 no 85.0 99.1 0.635 0.640 0.006 8 2 no 0.139 0 0
1 55 PHE QB 36 no 100.0 97.7 0.329 0.337 0.008 12 3 no 0.124 0 0
1 56 ASP QB 35 no 100.0 95.8 0.342 0.357 0.015 12 3 no 0.130 0 0
1 57 VAL QG 2 no 100.0 99.7 24.662 24.744 0.082 31 12 no 0.265 0 0
1 58 LEU QB 30 no 100.0 100.0 0.020 0.020 0.000 14 5 no 0.163 0 0
1 58 LEU QD 1 no 100.0 99.8 33.128 33.206 0.078 38 17 no 0.200 0 0
1 59 LEU QB 47 no 100.0 99.4 3.429 3.449 0.021 10 1 no 0.133 0 0
1 59 LEU QD 3 no 100.0 99.9 15.075 15.091 0.016 29 10 no 0.196 0 0
1 61 GLU QB 59 no 100.0 99.7 2.447 2.454 0.007 9 2 no 0.094 0 0
1 61 GLU QG 21 no 35.0 90.4 0.199 0.220 0.021 15 4 no 0.243 0 0
1 62 HIS QB 11 no 100.0 98.2 1.884 1.918 0.035 21 8 no 0.247 0 0
1 63 LYS QB 50 no 100.0 99.7 2.496 2.504 0.008 10 5 no 0.109 0 0
1 63 LYS QD 55 no 100.0 97.7 5.945 6.086 0.140 9 1 no 0.484 0 0
1 63 LYS QE 20 no 100.0 99.5 4.629 4.650 0.021 16 7 no 0.145 0 0
1 63 LYS QG 34 no 100.0 99.6 1.228 1.232 0.004 13 3 no 0.080 0 0
1 64 ASN QB 32 no 100.0 99.6 2.853 2.865 0.012 13 2 no 0.159 0 0
1 64 ASN QD 58 no 100.0 99.9 0.160 0.160 0.000 9 2 no 0.040 0 0
1 65 LYS QB 69 no 100.0 100.0 5.106 5.107 0.001 7 1 no 0.054 0 0
1 65 LYS QD 90 no 50.0 90.8 0.050 0.055 0.005 2 1 no 0.130 0 0
1 65 LYS QG 68 no 100.0 89.9 0.146 0.163 0.016 7 1 no 0.149 0 0
1 67 ARG QB 79 no 25.0 88.5 0.280 0.317 0.036 6 2 no 0.257 0 0
1 67 ARG QG 78 no 100.0 99.4 3.572 3.593 0.020 6 2 no 0.165 0 0
1 68 GLU QB 89 no 10.0 83.9 0.005 0.006 0.001 2 0 no 0.069 0 0
1 68 GLU QG 54 no 70.0 97.5 0.197 0.202 0.005 9 1 no 0.183 0 0
1 69 LYS QB 81 no 100.0 98.3 0.012 0.012 0.000 5 0 no 0.043 0 0
1 69 LYS QD 84 no 60.0 98.4 0.458 0.465 0.007 4 1 no 0.166 0 0
1 69 LYS QG 87 no 45.0 99.9 0.109 0.109 0.000 3 0 no 0.035 0 0
1 70 GLU QB 88 no 45.0 57.8 0.010 0.017 0.007 3 1 no 0.199 0 0
1 70 GLU QG 82 no 80.0 81.1 0.030 0.037 0.007 5 1 no 0.141 0 0
stop_
save_
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