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 |
|
|
449664 |
2p6j   |
7401 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2p6j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.9
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 13.6
_Stereo_assign_list.Model_count 43
_Stereo_assign_list.Total_e_low_states 10.845
_Stereo_assign_list.Total_e_high_states 57.812
_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 1 MET QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 LYS QB 45 no 30.2 46.8 0.050 0.107 0.057 10 3 no 0.709 0 3
1 2 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 2 LYS QE 93 no 37.2 49.0 0.145 0.296 0.151 2 1 yes 1.509 1 7
1 2 LYS QG 88 no 88.4 90.7 0.015 0.017 0.002 2 0 no 0.543 0 2
1 3 GLN QB 28 no 55.8 35.0 0.058 0.166 0.108 17 10 yes 1.392 1 4
1 3 GLN QE 103 no 100.0 100.0 0.008 0.008 0.000 1 1 no 0.184 0 0
1 3 GLN QG 83 no 67.4 49.5 0.016 0.031 0.016 3 2 no 0.637 0 1
1 4 TRP QB 20 no 79.1 81.3 0.517 0.635 0.119 20 9 no 0.990 0 5
1 5 SER QB 33 no 62.8 8.8 0.063 0.715 0.652 15 4 yes 1.553 15 16
1 6 GLU QB 77 no 90.7 63.9 0.115 0.180 0.065 3 1 no 0.828 0 4
1 6 GLU QG 87 no 14.0 37.5 0.017 0.044 0.028 2 0 no 0.429 0 0
1 7 ASN QB 43 no 79.1 46.5 0.134 0.288 0.154 11 7 no 0.767 0 9
1 7 ASN QD 92 no 100.0 100.0 0.073 0.073 0.000 2 1 no 0.859 0 4
1 8 VAL QG 2 no 100.0 99.4 6.114 6.151 0.036 43 26 no 0.281 0 0
1 9 GLU QB 55 no 58.1 87.1 0.393 0.451 0.058 6 2 no 0.742 0 4
1 9 GLU QG 91 no 100.0 1.6 0.000 0.000 0.000 2 1 no 0.052 0 0
1 10 GLU QB 76 no 95.3 99.8 0.828 0.829 0.002 3 1 no 0.111 0 0
1 10 GLU QG 102 no 2.3 66.6 0.000 0.000 0.000 1 1 no 0.016 0 0
1 11 LYS QB 56 no 76.7 98.6 0.280 0.284 0.004 6 5 no 0.168 0 0
1 11 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 LYS QE 71 no 48.8 12.2 0.004 0.036 0.032 4 4 no 0.674 0 1
1 11 LYS QG 22 no 51.2 33.8 0.028 0.083 0.055 20 16 no 0.586 0 2
1 12 LEU QB 12 no 86.0 92.9 0.536 0.577 0.041 23 11 no 0.492 0 0
1 12 LEU QD 3 no 97.7 98.8 1.513 1.532 0.019 39 18 no 0.268 0 0
1 13 LYS QB 27 no 74.4 80.9 0.210 0.260 0.050 17 9 no 0.316 0 0
1 13 LYS QD 54 no 67.4 32.4 0.027 0.083 0.056 7 7 no 0.317 0 0
1 13 LYS QG 14 no 53.5 56.1 0.311 0.554 0.243 22 12 yes 1.651 7 18
1 14 GLU QB 69 no 100.0 100.0 0.095 0.095 0.000 4 3 no 0.000 0 0
1 14 GLU QG 82 no 41.9 84.4 0.129 0.153 0.024 3 2 no 0.121 0 0
1 15 PHE QB 46 no 32.6 3.4 0.010 0.284 0.275 9 1 yes 1.003 1 6
1 16 VAL QG 7 no 100.0 99.7 0.956 0.959 0.002 27 6 no 0.107 0 0
1 17 LYS QB 81 no 39.5 14.0 0.004 0.030 0.025 3 2 no 0.316 0 0
1 17 LYS QD 94 no 83.7 64.9 0.030 0.046 0.016 2 2 no 0.327 0 0
1 17 LYS QE 80 no 30.2 2.7 0.001 0.026 0.025 3 2 no 0.316 0 0
1 17 LYS QG 17 no 72.1 62.9 0.384 0.610 0.227 21 14 no 0.777 0 4
1 18 ARG QB 23 no 90.7 87.9 0.386 0.439 0.053 19 16 no 0.586 0 1
1 18 ARG QD 68 no 69.8 98.8 0.005 0.005 0.000 4 3 no 0.331 0 0
1 18 ARG QG 10 no 95.3 59.8 0.824 1.378 0.554 24 22 yes 1.808 8 18
1 19 HIS QB 42 no 51.2 84.9 0.121 0.143 0.021 11 2 no 0.440 0 0
1 20 GLN QB 39 no 72.1 72.1 0.118 0.164 0.046 13 7 no 0.603 0 5
1 20 GLN QE 86 no 100.0 100.0 0.073 0.073 0.000 2 0 no 0.358 0 0
1 20 GLN QG 75 no 72.1 41.0 0.014 0.035 0.020 3 1 no 0.596 0 2
1 21 ARG QB 41 no 95.3 93.4 0.158 0.169 0.011 11 2 no 0.214 0 0
1 21 ARG QD 79 no 30.2 9.6 0.004 0.043 0.039 3 2 no 0.318 0 0
1 21 ARG QG 53 no 58.1 4.6 0.003 0.067 0.064 7 5 no 0.716 0 2
1 22 ILE QG 8 no 95.3 84.4 0.474 0.561 0.088 24 10 no 0.900 0 6
1 24 GLN QB 74 no 100.0 98.1 0.082 0.083 0.002 3 1 no 0.188 0 0
1 24 GLN QG 61 no 48.8 62.6 0.011 0.017 0.006 5 3 no 0.515 0 2
1 25 GLU QB 32 no 100.0 78.8 0.110 0.140 0.030 16 10 no 0.732 0 2
1 25 GLU QG 51 no 44.2 87.8 0.014 0.016 0.002 8 7 no 0.638 0 1
1 26 GLU QB 9 no 86.0 70.3 0.127 0.181 0.054 24 12 no 0.767 0 4
1 26 GLU QG 64 no 69.8 18.0 0.008 0.047 0.038 5 4 no 0.767 0 4
1 27 LEU QB 11 no 100.0 83.6 3.189 3.816 0.627 23 6 no 0.732 0 2
1 27 LEU QD 5 no 97.7 79.0 0.142 0.180 0.038 30 10 no 0.714 0 2
1 28 HIS QB 65 no 100.0 100.0 0.251 0.251 0.000 4 1 no 0.065 0 0
1 29 GLN QB 31 no 39.5 11.2 0.001 0.013 0.012 16 10 no 0.156 0 0
1 29 GLN QE 90 no 25.6 88.8 0.219 0.247 0.028 2 1 no 0.288 0 0
1 29 GLN QG 30 no 46.5 38.3 0.027 0.071 0.044 17 14 no 0.617 0 1
1 30 TYR QB 26 no 34.9 23.7 0.039 0.163 0.124 17 4 no 0.767 0 11
1 32 GLN QB 73 no 69.8 81.0 0.808 0.998 0.190 3 1 no 0.913 0 15
1 32 GLN QE 100 no 100.0 100.0 0.009 0.009 0.000 1 1 no 0.192 0 0
1 32 GLN QG 18 no 65.1 21.4 0.031 0.147 0.116 21 15 no 0.804 0 7
1 33 ARG QB 60 no 41.9 90.0 0.014 0.015 0.002 5 3 no 0.156 0 0
1 33 ARG QD 67 no 11.6 36.1 0.000 0.001 0.000 4 2 no 0.139 0 0
1 33 ARG QG 38 no 83.7 89.8 0.200 0.223 0.023 13 7 no 0.553 0 2
1 34 LEU QB 13 no 100.0 97.0 0.560 0.577 0.017 22 11 no 0.281 0 0
1 34 LEU QD 4 no 100.0 99.9 6.618 6.626 0.008 33 15 no 0.454 0 0
1 35 GLY QA 49 no 100.0 99.6 3.767 3.783 0.016 8 3 no 0.183 0 0
1 36 LEU QB 6 no 97.7 90.3 1.129 1.251 0.122 30 16 no 0.939 0 2
1 36 LEU QD 1 no 100.0 98.7 4.062 4.116 0.053 49 30 no 0.801 0 2
1 37 ASN QB 34 no 11.6 11.0 0.002 0.017 0.015 15 5 no 0.307 0 0
1 37 ASN QD 48 yes 97.7 98.2 1.841 1.874 0.034 9 6 no 0.833 0 1
1 38 GLU QB 66 no 86.0 95.1 0.366 0.385 0.019 4 2 no 0.588 0 1
1 38 GLU QG 89 no 100.0 2.1 0.000 0.000 0.000 2 1 no 0.149 0 0
1 39 GLU QB 21 no 100.0 56.4 0.834 1.478 0.645 20 11 no 0.822 0 3
1 39 GLU QG 85 no 69.8 13.8 0.005 0.034 0.029 3 3 no 0.638 0 1
1 41 ILE QG 24 yes 95.3 91.2 0.626 0.686 0.060 18 7 no 0.732 0 4
1 42 ARG QB 59 no 100.0 87.9 0.416 0.473 0.057 5 3 no 0.636 0 4
1 42 ARG QD 78 no 25.6 57.3 0.050 0.087 0.037 3 2 no 0.636 0 4
1 42 ARG QG 15 no 53.5 55.5 0.968 1.746 0.778 22 13 yes 2.964 20 28
1 43 GLN QB 40 no 93.0 71.5 0.483 0.675 0.192 13 8 yes 1.472 3 5
1 43 GLN QE 70 no 100.0 96.9 0.055 0.056 0.002 4 4 no 0.381 0 0
1 43 GLN QG 19 no 62.8 40.5 0.069 0.171 0.102 21 16 yes 1.614 2 3
1 44 PHE QB 37 no 83.7 70.5 0.414 0.588 0.173 13 2 yes 1.540 2 9
1 45 PHE QB 44 no 95.3 99.8 0.807 0.809 0.002 10 0 no 0.205 0 0
1 46 GLU QB 35 no 53.5 3.7 0.074 1.996 1.923 15 10 yes 1.277 4 28
1 46 GLU QG 16 no 58.1 78.4 0.281 0.359 0.078 21 14 no 0.602 0 3
1 47 GLU QB 50 no 46.5 5.3 0.010 0.186 0.176 8 5 no 0.514 0 1
1 47 GLU QG 47 no 81.4 2.6 0.000 0.005 0.004 9 6 no 0.406 0 0
1 48 PHE QB 25 no 83.7 39.7 0.310 0.780 0.470 17 2 yes 2.998 6 8
1 49 GLU QB 58 no 58.1 12.2 0.014 0.112 0.098 5 2 no 0.917 0 7
1 49 GLU QG 97 no 93.0 95.0 0.000 0.000 0.000 1 0 no 0.086 0 0
1 50 GLN QB 29 no 81.4 79.0 0.358 0.454 0.095 17 11 no 0.917 0 7
1 50 GLN QE 72 no 76.7 98.3 0.904 0.920 0.016 3 0 no 0.347 0 0
1 50 GLN QG 84 no 46.5 56.9 0.606 1.064 0.458 3 3 yes 1.075 1 1
1 51 ARG QB 36 no 79.1 70.2 0.327 0.465 0.138 14 8 no 0.946 0 10
1 51 ARG QD 63 no 93.0 79.2 0.270 0.341 0.071 5 4 no 0.946 0 4
1 51 ARG QG 62 no 93.0 87.2 0.171 0.196 0.025 5 4 no 0.490 0 0
1 52 LYS QB 52 no 90.7 99.5 0.008 0.008 0.000 7 3 no 0.035 0 0
1 52 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 LYS QE 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 LYS QG 57 no 32.6 17.1 0.033 0.193 0.160 5 2 yes 1.194 2 9
stop_
save_
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