NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
384130 |
1k9c   |
5204 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k9c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 17.9
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 18.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.502
_Stereo_assign_list.Total_e_high_states 88.302
_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 2 LYS QB 76 no 85.0 92.6 0.693 0.749 0.055 6 1 yes 1.003 1 1
1 2 LYS QG 65 no 100.0 100.0 0.002 0.002 0.000 7 1 no 0.063 0 0
1 3 LYS QB 52 yes 95.0 91.8 0.815 0.888 0.072 8 1 yes 1.107 1 1
1 3 LYS QG 75 no 90.0 93.3 0.129 0.139 0.009 6 1 no 0.129 0 0
1 4 ILE QG 74 no 100.0 99.5 0.057 0.057 0.000 6 0 no 0.456 0 0
1 6 ASP QB 85 no 50.0 43.7 0.016 0.037 0.021 5 2 no 0.415 0 0
1 7 PRO QB 92 yes 100.0 99.0 0.444 0.449 0.004 4 1 no 0.089 0 0
1 7 PRO QD 55 no 55.0 87.1 0.126 0.145 0.019 8 2 no 0.408 0 0
1 8 ASP QB 64 yes 90.0 79.9 0.390 0.488 0.098 7 0 yes 1.048 1 2
1 11 LYS QB 4 no 100.0 84.7 4.075 4.810 0.735 20 7 yes 1.021 1 7
1 11 LYS QD 38 yes 75.0 66.3 0.508 0.765 0.258 10 4 no 0.706 0 4
1 12 PRO QB 94 no 35.0 20.7 0.041 0.200 0.158 2 0 yes 1.808 1 2
1 12 PRO QD 46 no 95.0 96.7 0.073 0.075 0.002 9 2 no 0.089 0 0
1 13 GLU QB 89 no 95.0 96.2 0.159 0.165 0.006 4 0 no 0.231 0 0
1 14 ASP QB 50 no 80.0 67.8 0.285 0.420 0.135 8 0 no 0.682 0 5
1 16 ASP QB 73 no 85.0 90.6 0.714 0.788 0.074 6 0 no 0.994 0 1
1 17 GLU QB 49 no 100.0 99.3 1.356 1.365 0.009 8 0 no 0.100 0 0
1 18 ARG QB 22 yes 75.0 55.6 0.389 0.699 0.310 12 0 yes 1.037 3 6
1 20 LYS QB 45 no 75.0 64.6 0.138 0.214 0.076 9 2 no 0.546 0 3
1 20 LYS QG 44 no 50.0 5.3 0.069 1.293 1.225 9 2 yes 1.823 10 13
1 21 ILE QG 63 no 100.0 94.4 0.065 0.069 0.004 7 0 no 0.446 0 0
1 22 ASP QB 62 yes 85.0 72.1 0.401 0.556 0.155 7 0 no 0.927 0 5
1 23 ASP QB 57 no 55.0 46.2 0.046 0.100 0.054 8 4 no 0.425 0 0
1 24 PRO QB 83 no 100.0 95.2 0.085 0.090 0.004 5 0 no 0.548 0 1
1 24 PRO QD 33 yes 95.0 81.6 0.216 0.264 0.049 11 4 no 0.418 0 0
1 26 ASP QB 82 yes 85.0 91.5 0.202 0.221 0.019 5 0 no 0.548 0 1
1 28 LYS QB 11 no 60.0 60.4 1.661 2.749 1.088 15 2 yes 1.439 10 23
1 28 LYS QG 21 no 60.0 13.9 0.055 0.397 0.342 13 5 yes 1.337 1 10
1 29 PRO QB 72 no 100.0 99.8 1.351 1.354 0.003 6 0 no 0.076 0 0
1 29 PRO QD 56 no 45.0 69.6 0.201 0.289 0.088 8 4 no 0.509 0 1
1 29 PRO QG 71 yes 100.0 99.9 0.588 0.588 0.001 6 0 no 0.070 0 0
1 34 LYS QB 7 no 100.0 99.7 1.595 1.600 0.005 17 10 no 0.097 0 0
1 34 LYS QD 58 yes 75.0 44.7 0.235 0.525 0.290 8 5 no 0.444 0 0
1 34 LYS QG 24 no 80.0 82.9 0.141 0.170 0.029 12 6 no 0.444 0 0
1 35 PRO QB 70 no 85.0 98.9 0.280 0.283 0.003 6 0 no 0.087 0 0
1 35 PRO QD 6 yes 95.0 68.7 0.761 1.108 0.346 18 13 yes 1.135 1 4
1 36 GLU QB 34 no 95.0 98.1 0.802 0.817 0.016 11 5 no 0.089 0 0
1 36 GLU QG 27 no 80.0 68.1 0.170 0.249 0.079 11 2 yes 1.098 1 1
1 37 HIS QB 37 no 100.0 99.6 3.551 3.565 0.014 10 4 no 0.100 0 0
1 38 ILE QG 18 no 100.0 99.7 2.047 2.053 0.006 14 5 no 0.091 0 0
1 39 PRO QB 91 no 100.0 99.2 0.388 0.390 0.003 4 1 no 0.053 0 0
1 39 PRO QD 48 no 100.0 98.3 0.028 0.028 0.000 8 0 no 0.482 0 0
1 39 PRO QG 90 no 100.0 81.4 0.201 0.247 0.046 4 1 no 0.000 0 0
1 40 ASP QB 9 yes 75.0 84.0 1.702 2.025 0.323 16 8 no 0.765 0 6
1 41 PRO QB 93 no 100.0 99.8 2.609 2.613 0.005 2 0 no 0.085 0 0
1 41 PRO QD 23 no 100.0 98.5 0.035 0.035 0.001 12 3 no 0.434 0 0
1 41 PRO QG 88 no 85.0 100.0 0.466 0.466 0.000 4 0 no 0.000 0 0
1 42 ASP QB 87 no 100.0 96.6 0.023 0.024 0.001 4 0 no 0.409 0 0
1 44 LYS QB 61 no 50.0 27.2 0.150 0.550 0.401 7 0 yes 1.061 2 13
1 45 LYS QB 25 no 90.0 68.5 0.185 0.269 0.085 12 8 no 0.651 0 3
1 45 LYS QD 19 no 80.0 40.0 0.117 0.292 0.175 14 9 yes 1.524 1 2
1 45 LYS QE 60 no 70.0 55.3 0.101 0.182 0.082 8 6 no 0.651 0 3
1 45 LYS QG 10 no 100.0 99.8 0.834 0.836 0.002 16 10 no 0.141 0 0
1 46 PRO QB 29 no 100.0 99.9 2.343 2.346 0.003 11 3 no 0.076 0 0
1 46 PRO QD 32 no 100.0 99.8 0.330 0.330 0.001 11 4 no 0.080 0 0
1 46 PRO QG 3 no 100.0 99.5 4.307 4.331 0.023 20 4 no 0.095 0 0
1 47 GLU QB 69 no 40.0 26.5 0.003 0.011 0.008 6 0 no 0.148 0 0
1 48 ASP QB 81 no 20.0 59.0 0.003 0.006 0.002 5 0 no 0.145 0 0
1 49 TRP QB 2 no 100.0 99.8 4.039 4.047 0.007 23 14 no 0.080 0 0
1 50 ASP QB 20 no 100.0 95.0 0.564 0.594 0.030 13 4 no 0.321 0 0
1 51 GLU QB 36 no 55.0 0.1 0.000 0.513 0.512 10 1 no 0.935 0 17
1 52 GLU QG 40 no 100.0 98.6 0.237 0.240 0.003 9 0 no 0.089 0 0
1 53 MET QB 31 no 85.0 88.7 0.195 0.220 0.025 11 4 no 0.321 0 0
1 53 MET QG 80 no 70.0 76.8 0.016 0.020 0.005 5 0 no 0.340 0 0
1 54 ASP QB 35 yes 95.0 98.6 0.177 0.179 0.003 10 0 no 0.079 0 0
1 55 GLY QA 67 no 100.0 94.1 1.310 1.392 0.082 7 3 no 0.877 0 2
1 56 GLU QB 66 no 80.0 4.8 0.005 0.106 0.100 7 2 no 0.877 0 2
1 56 GLU QG 68 no 40.0 30.9 0.004 0.013 0.009 6 0 no 0.176 0 0
1 57 TRP QB 43 no 100.0 93.8 0.093 0.100 0.006 9 2 no 0.369 0 0
1 58 GLU QB 86 yes 80.0 78.9 0.198 0.251 0.053 5 3 no 0.703 0 1
1 59 PRO QB 16 no 100.0 99.7 2.081 2.086 0.006 14 4 no 0.084 0 0
1 59 PRO QD 28 no 100.0 80.1 0.896 1.119 0.223 11 3 no 0.703 0 1
1 59 PRO QG 79 no 100.0 92.8 0.146 0.158 0.011 5 0 no 0.085 0 0
1 60 PRO QB 84 no 30.0 33.9 0.062 0.181 0.120 5 2 no 0.087 0 0
1 60 PRO QD 8 no 100.0 98.9 0.658 0.665 0.007 16 7 no 0.550 0 1
1 61 VAL QG 1 yes 90.0 93.5 7.997 8.557 0.560 27 10 yes 1.385 6 11
1 62 ILE QG 5 yes 100.0 65.0 3.633 5.589 1.955 18 8 yes 1.246 1 5
1 63 GLN QE 12 no 100.0 99.6 2.184 2.192 0.008 15 4 no 0.101 0 0
1 64 ASN QB 26 no 65.0 86.7 0.208 0.240 0.032 11 2 no 0.529 0 1
1 64 ASN QD 59 no 65.0 63.7 0.137 0.214 0.078 8 6 no 0.219 0 0
1 65 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 PRO QD 47 no 85.0 99.4 0.310 0.312 0.002 8 0 no 0.099 0 0
1 66 GLU QB 77 no 65.0 36.8 0.435 1.180 0.745 6 2 yes 1.708 6 7
1 66 GLU QG 42 no 65.0 57.0 0.919 1.612 0.693 9 2 yes 1.583 5 15
1 68 LYS QB 17 no 100.0 99.1 1.090 1.100 0.010 14 5 no 0.093 0 0
1 68 LYS QD 39 no 100.0 99.5 1.468 1.475 0.007 10 5 no 0.084 0 0
1 68 LYS QG 30 no 100.0 99.2 0.745 0.750 0.006 11 4 no 0.087 0 0
1 69 GLY QA 78 yes 85.0 89.9 0.114 0.127 0.013 5 0 no 0.360 0 0
1 70 GLU QB 54 no 50.0 30.8 0.024 0.076 0.053 8 2 no 0.425 0 0
1 70 GLU QG 53 no 50.0 34.2 0.014 0.040 0.026 8 2 no 0.294 0 0
1 71 TRP QB 13 no 100.0 100.0 0.129 0.129 0.000 14 1 no 0.000 0 0
1 72 LYS QB 15 no 100.0 99.3 1.550 1.561 0.011 14 4 no 0.094 0 0
1 73 PRO QB 51 no 100.0 87.0 3.404 3.910 0.506 8 1 no 0.079 0 0
1 73 PRO QD 14 no 100.0 99.2 0.473 0.477 0.004 14 4 no 0.079 0 0
1 74 ARG QB 41 no 55.0 48.4 0.532 1.101 0.568 9 1 yes 1.580 4 6
stop_
save_
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