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 |
|
|
394612 |
1rdu   |
5560 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rdu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 26.7
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 21.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 34.381
_Stereo_assign_list.Total_e_high_states 563.035
_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 ARG QB 43 no 100.0 96.0 2.112 2.200 0.088 17 7 no 0.093 0 0
1 3 ARG QD 45 no 55.0 5.0 0.166 3.331 3.165 16 8 yes 1.665 11 21
1 3 ARG QG 56 no 80.0 11.3 0.049 0.435 0.386 13 2 yes 0.767 0 11
1 4 VAL QG 9 no 100.0 98.8 13.951 14.119 0.168 32 8 no 0.818 0 5
1 6 ILE QG 44 yes 100.0 99.9 1.521 1.523 0.002 16 4 no 0.066 0 0
1 7 PRO QD 31 yes 100.0 84.5 1.135 1.343 0.209 20 4 no 0.132 0 0
1 7 PRO QG 20 no 100.0 99.7 4.519 4.534 0.016 23 6 no 0.107 0 0
1 8 SER QB 14 yes 100.0 99.4 4.184 4.211 0.027 26 9 no 0.121 0 0
1 9 VAL QG 22 no 100.0 98.4 16.152 16.415 0.263 23 10 yes 1.520 3 3
1 10 GLY QA 54 no 60.0 16.9 0.101 0.598 0.497 14 5 yes 1.362 5 10
1 11 LYS QB 49 no 50.0 90.7 0.928 1.022 0.095 15 4 no 0.606 0 2
1 11 LYS QG 64 no 50.0 53.6 0.650 1.212 0.562 12 4 no 0.546 0 1
1 12 ASP QB 53 no 100.0 98.9 1.196 1.209 0.013 14 3 no 0.122 0 0
1 13 LEU QB 60 no 90.0 78.7 0.047 0.060 0.013 13 6 no 0.304 0 0
1 13 LEU QD 21 no 100.0 99.8 11.773 11.798 0.025 23 9 no 0.115 0 0
1 14 SER QB 83 no 55.0 17.5 0.218 1.247 1.029 9 1 yes 1.360 9 16
1 15 SER QB 37 no 85.0 44.7 1.965 4.393 2.428 19 7 yes 1.633 4 8
1 16 MET QB 74 yes 100.0 84.1 2.073 2.465 0.392 10 3 no 0.094 0 0
1 16 MET QG 63 no 100.0 99.8 0.833 0.834 0.002 12 2 no 0.090 0 0
1 17 VAL QG 24 no 100.0 99.9 13.221 13.240 0.019 22 3 no 0.123 0 0
1 18 SER QB 48 yes 100.0 96.6 0.225 0.233 0.008 15 4 no 0.082 0 0
1 19 ASP QB 98 no 85.0 76.0 0.753 0.990 0.238 7 2 yes 1.103 1 1
1 20 ARG QB 59 no 90.0 96.1 5.830 6.066 0.236 13 5 yes 1.185 3 5
1 20 ARG QD 78 no 100.0 90.3 1.475 1.633 0.159 10 6 no 0.085 0 0
1 21 PHE QB 41 no 95.0 87.9 0.304 0.345 0.042 17 6 no 0.846 0 1
1 23 ARG QB 58 no 95.0 88.1 5.488 6.227 0.739 13 5 yes 2.393 3 10
1 23 ARG QG 75 no 45.0 4.9 0.078 1.594 1.516 10 4 yes 1.391 12 32
1 25 GLU QB 50 no 100.0 99.8 4.615 4.625 0.010 14 1 no 0.088 0 0
1 25 GLU QG 66 no 100.0 79.4 1.687 2.126 0.439 11 1 yes 1.545 4 5
1 26 TYR QB 26 yes 100.0 99.5 3.850 3.870 0.021 22 8 no 0.403 0 0
1 27 PHE QB 35 no 100.0 99.9 4.688 4.695 0.007 19 6 no 0.088 0 0
1 28 ILE QG 46 no 75.0 93.2 0.216 0.232 0.016 16 9 no 0.403 0 0
1 29 ILE QG 47 no 100.0 99.8 3.202 3.208 0.006 15 4 no 0.088 0 0
1 30 TYR QB 19 yes 100.0 99.5 4.103 4.122 0.019 23 5 no 0.112 0 0
1 31 ASP QB 30 yes 95.0 76.0 3.268 4.301 1.034 20 4 yes 1.541 9 17
1 33 GLU QG 108 no 35.0 25.4 0.003 0.012 0.009 5 0 no 0.192 0 0
1 34 SER QB 91 yes 90.0 86.9 1.238 1.425 0.187 8 2 yes 1.542 1 2
1 35 GLY QA 95 no 100.0 99.3 1.075 1.083 0.008 7 0 no 0.110 0 0
1 36 ASN QB 93 no 50.0 59.5 0.915 1.539 0.624 8 3 yes 1.096 1 9
1 37 VAL QG 23 no 100.0 99.7 10.743 10.780 0.037 22 3 no 0.134 0 0
1 38 GLU QB 103 no 90.0 86.0 0.025 0.029 0.004 6 0 no 0.368 0 0
1 38 GLU QG 69 no 100.0 99.5 1.459 1.466 0.007 11 2 no 0.093 0 0
1 39 VAL QG 13 no 100.0 99.7 21.722 21.796 0.074 26 8 no 0.546 0 1
1 40 VAL QG 34 no 100.0 99.9 17.385 17.394 0.010 19 6 no 0.175 0 0
1 41 GLU QG 80 no 100.0 99.3 0.520 0.524 0.004 9 0 no 0.079 0 0
1 42 ASN QB 40 yes 100.0 99.5 2.844 2.857 0.013 17 2 no 0.136 0 0
1 44 ILE QG 88 no 25.0 58.3 0.255 0.437 0.182 8 1 no 0.972 0 4
1 52 PRO QB 79 yes 100.0 99.7 3.056 3.065 0.009 9 0 no 0.082 0 0
1 52 PRO QD 115 no 100.0 99.9 0.553 0.554 0.001 1 0 no 0.083 0 0
1 52 PRO QG 113 no 100.0 99.5 1.589 1.596 0.007 4 1 no 0.097 0 0
1 53 LYS QG 107 no 70.0 73.5 0.087 0.119 0.031 5 0 no 0.937 0 3
1 54 VAL QG 16 no 100.0 97.5 9.903 10.156 0.253 24 5 no 0.117 0 0
1 55 VAL QG 2 no 100.0 99.8 15.698 15.735 0.037 42 6 no 0.124 0 0
1 57 SER QB 87 yes 90.0 90.0 1.601 1.778 0.177 8 1 no 0.474 0 0
1 58 LEU QB 32 no 80.0 37.3 1.053 2.826 1.773 20 6 yes 1.648 1 2
1 58 LEU QD 3 no 100.0 99.9 18.412 18.428 0.016 41 16 no 0.117 0 0
1 59 VAL QG 68 no 55.0 4.5 0.075 1.688 1.613 11 2 no 0.104 0 0
1 61 LYS QB 38 yes 100.0 99.9 1.617 1.618 0.001 18 3 no 0.075 0 0
1 61 LYS QG 82 no 90.0 98.4 2.289 2.326 0.037 9 1 no 0.565 0 2
1 62 GLY QA 77 yes 100.0 88.8 3.314 3.732 0.418 10 6 no 0.095 0 0
1 63 VAL QG 4 no 100.0 99.9 22.124 22.136 0.012 36 11 no 0.123 0 0
1 64 GLU QB 70 no 95.0 98.0 0.755 0.770 0.015 11 3 no 0.253 0 0
1 64 GLU QG 86 no 85.0 93.0 0.043 0.047 0.003 8 1 no 0.837 0 1
1 65 TYR QB 39 no 75.0 87.0 2.297 2.639 0.342 18 6 no 0.818 0 14
1 66 LEU QB 12 yes 100.0 93.6 1.555 1.662 0.107 27 9 no 0.754 0 4
1 66 LEU QD 10 no 100.0 99.9 12.455 12.473 0.018 30 11 no 0.116 0 0
1 67 ILE QG 27 yes 100.0 99.1 1.696 1.710 0.015 22 9 no 0.092 0 0
1 69 SER QB 62 no 90.0 90.0 1.769 1.966 0.197 12 2 no 0.831 0 2
1 70 ASN QB 84 yes 95.0 98.4 3.148 3.199 0.051 8 0 no 0.647 0 2
1 71 VAL QG 5 no 100.0 94.0 8.676 9.234 0.558 34 12 no 0.886 0 5
1 72 GLY QA 104 no 55.0 48.5 0.609 1.255 0.646 6 5 yes 1.615 2 5
1 73 ARG QB 116 no 50.0 33.8 0.012 0.037 0.024 1 1 no 0.394 0 0
1 76 PHE QB 42 yes 100.0 99.4 3.021 3.039 0.018 17 7 no 0.113 0 0
1 77 GLU QB 110 no 100.0 99.9 1.159 1.160 0.001 5 1 no 0.068 0 0
1 77 GLU QG 73 no 90.0 87.7 1.662 1.896 0.233 10 1 yes 1.527 2 2
1 79 LEU QB 33 no 100.0 86.5 10.475 12.114 1.640 20 9 yes 1.639 3 3
1 79 LEU QD 8 no 100.0 99.6 22.415 22.499 0.084 33 13 no 0.122 0 0
1 80 LYS QB 71 no 100.0 68.1 6.239 9.167 2.928 11 4 no 0.301 0 0
1 80 LYS QE 76 yes 85.0 92.3 3.387 3.670 0.283 10 6 yes 1.315 1 3
1 80 LYS QG 67 no 100.0 99.8 5.820 5.832 0.012 11 2 no 0.093 0 0
1 83 GLY QA 99 yes 100.0 99.4 2.006 2.019 0.013 7 3 no 0.118 0 0
1 84 VAL QG 7 no 100.0 99.9 37.066 37.094 0.027 33 11 no 0.150 0 0
1 85 LYS QG 65 yes 85.0 98.8 2.268 2.295 0.027 11 1 no 0.599 0 1
1 86 VAL QG 6 no 100.0 98.7 32.857 33.304 0.447 33 11 no 0.157 0 0
1 87 TYR QB 15 no 100.0 92.9 3.167 3.409 0.242 25 11 no 0.091 0 0
1 88 ARG QB 55 yes 100.0 99.1 0.434 0.439 0.004 14 6 no 0.091 0 0
1 88 ARG QG 52 no 100.0 94.5 2.160 2.286 0.126 14 3 no 0.084 0 0
1 89 PHE QB 28 no 100.0 95.2 2.556 2.686 0.130 21 7 yes 1.558 1 1
1 90 GLU QB 102 no 95.0 84.4 0.095 0.113 0.018 6 0 no 0.533 0 1
1 91 GLY QA 101 yes 100.0 99.9 1.504 1.506 0.002 6 0 no 0.095 0 0
1 92 GLY QA 57 yes 100.0 99.5 4.901 4.924 0.023 13 3 no 0.101 0 0
1 94 VAL QG 11 no 100.0 99.5 22.430 22.548 0.119 29 9 no 0.102 0 0
1 95 GLN QB 97 no 100.0 99.9 3.887 3.892 0.005 7 2 no 0.087 0 0
1 96 GLU QB 51 no 100.0 99.0 1.598 1.613 0.015 14 2 no 0.095 0 0
1 96 GLU QG 81 no 95.0 92.2 0.564 0.612 0.048 9 1 no 0.854 0 1
1 98 ILE QG 29 no 100.0 96.4 8.343 8.658 0.315 20 4 no 0.102 0 0
1 99 ASP QB 85 no 85.0 98.4 1.936 1.967 0.031 8 1 no 0.408 0 0
1 101 PHE QB 36 yes 100.0 99.7 5.941 5.960 0.019 19 7 no 0.095 0 0
1 102 SER QB 90 no 95.0 82.3 5.245 6.369 1.124 8 2 yes 1.795 3 5
1 103 GLU QB 89 yes 100.0 100.0 2.715 2.716 0.001 8 2 no 0.072 0 0
1 103 GLU QG 96 yes 90.0 89.1 0.894 1.003 0.109 7 2 no 0.072 0 0
1 104 GLY QA 100 yes 100.0 99.5 2.303 2.314 0.011 6 0 no 0.090 0 0
1 105 ARG QB 61 yes 100.0 99.6 2.351 2.360 0.009 12 2 no 0.102 0 0
1 105 ARG QD 112 no 10.0 99.6 0.042 0.042 0.000 5 2 no 0.042 0 0
1 105 ARG QG 109 no 100.0 99.9 1.282 1.283 0.001 5 1 no 0.072 0 0
1 106 LEU QB 18 no 100.0 38.7 2.340 6.051 3.710 24 9 no 0.110 0 0
1 106 LEU QD 1 no 100.0 97.5 15.811 16.219 0.407 43 15 no 0.127 0 0
1 107 GLU QB 92 no 100.0 99.9 3.149 3.153 0.003 8 3 no 0.087 0 0
1 108 GLU QB 94 no 100.0 99.7 2.513 2.520 0.008 7 0 no 0.096 0 0
1 108 GLU QG 72 no 40.0 40.7 0.152 0.374 0.222 10 1 yes 1.235 2 5
1 109 LEU QB 25 yes 100.0 98.5 8.454 8.579 0.125 22 7 no 0.104 0 0
1 109 LEU QD 17 no 100.0 98.0 3.177 3.242 0.064 24 6 no 0.608 0 1
1 112 PHE QB 111 no 65.0 77.1 0.210 0.272 0.062 5 2 no 0.886 0 7
1 114 ARG QB 106 yes 95.0 87.7 0.512 0.585 0.072 5 0 yes 1.165 1 1
1 115 GLU QB 105 no 50.0 54.1 0.201 0.371 0.170 5 0 yes 1.349 3 6
1 116 GLY QA 114 no 70.0 80.2 0.268 0.333 0.066 3 0 yes 1.053 1 1
stop_
save_
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