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 |
|
|
575191 |
2rt3   |
11523 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rt3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.8
_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 4.004
_Stereo_assign_list.Total_e_high_states 1071.367
_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 9 LEU QB 88 no 100.0 99.6 4.445 4.465 0.019 8 0 no 0.201 0 0
1 14 GLN QB 111 no 0.0 0.0 0.000 0.011 0.011 4 0 no 0.167 0 0
1 14 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 19 ARG QB 17 no 100.0 99.6 5.980 6.002 0.022 24 8 no 0.157 0 0
1 19 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 ARG QG 21 no 100.0 99.8 4.616 4.624 0.008 22 4 no 0.216 0 0
1 20 ASN QB 32 no 100.0 99.9 7.708 7.714 0.005 20 4 no 0.115 0 0
1 22 PHE QB 28 no 100.0 100.0 2.540 2.540 0.000 22 8 no 0.020 0 0
1 22 PHE QD 41 no 100.0 100.0 48.649 48.655 0.006 18 2 no 0.119 0 0
1 22 PHE QE 97 no 100.0 100.0 27.471 27.477 0.006 6 0 no 0.095 0 0
1 23 LEU QB 50 no 100.0 99.9 4.122 4.125 0.003 16 0 no 0.054 0 0
1 24 GLY QA 66 yes 100.0 100.0 6.903 6.904 0.001 14 2 no 0.070 0 0
1 25 ASN QB 25 no 100.0 99.6 5.168 5.189 0.021 22 6 no 0.129 0 0
1 26 LEU QB 14 no 100.0 99.6 5.525 5.546 0.022 26 18 no 0.152 0 0
1 27 PRO QB 96 no 100.0 100.0 2.673 2.674 0.001 6 0 no 0.061 0 0
1 27 PRO QD 19 no 100.0 97.3 0.574 0.590 0.016 24 10 no 0.119 0 0
1 27 PRO QG 45 no 100.0 100.0 6.203 6.203 0.000 18 6 no 0.044 0 0
1 29 GLY QA 109 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 30 ILE QG 29 no 100.0 99.9 14.429 14.449 0.021 22 10 no 0.104 0 0
1 32 GLU QB 65 no 100.0 99.0 4.387 4.432 0.045 14 2 no 0.163 0 0
1 32 GLU QG 36 no 100.0 0.0 0.000 0.017 0.017 20 8 no 0.221 0 0
1 33 ASP QB 53 no 100.0 98.6 1.409 1.429 0.020 16 2 no 0.119 0 0
1 34 GLU QB 77 no 100.0 100.0 5.002 5.002 0.000 10 4 no 0.040 0 0
1 34 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ILE QG 40 no 100.0 99.9 8.901 8.908 0.007 18 2 no 0.103 0 0
1 36 ARG QB 24 no 100.0 99.9 7.629 7.635 0.006 22 6 no 0.086 0 0
1 36 ARG QD 13 no 95.0 99.6 2.251 2.259 0.009 26 14 no 0.221 0 0
1 36 ARG QG 31 no 100.0 95.6 8.111 8.487 0.376 20 0 no 0.349 0 0
1 37 GLU QB 95 no 100.0 99.3 2.421 2.439 0.017 6 0 no 0.126 0 0
1 38 ASP QB 38 no 100.0 99.9 10.612 10.625 0.012 18 0 no 0.119 0 0
1 39 LEU QB 23 no 100.0 99.4 9.304 9.356 0.052 22 6 no 0.170 0 0
1 40 GLU QB 35 no 100.0 100.0 8.627 8.629 0.002 20 6 no 0.067 0 0
1 41 PRO QB 94 no 100.0 91.8 2.351 2.562 0.211 6 0 no 0.343 0 0
1 41 PRO QD 8 no 100.0 99.6 10.682 10.728 0.045 30 8 no 0.154 0 0
1 41 PRO QG 98 no 100.0 100.0 4.443 4.443 0.000 6 2 no 0.000 0 0
1 42 PHE QB 68 no 100.0 100.0 11.296 11.297 0.001 14 4 no 0.051 0 0
1 42 PHE QD 1 no 100.0 100.0 113.033 113.061 0.029 38 22 no 0.102 0 0
1 42 PHE QE 34 no 100.0 100.0 53.278 53.288 0.011 20 6 no 0.103 0 0
1 43 GLY QA 70 yes 100.0 100.0 2.369 2.369 0.000 12 8 no 0.000 0 0
1 44 PRO QB 74 no 100.0 99.9 5.633 5.636 0.003 10 2 no 0.074 0 0
1 44 PRO QD 76 no 100.0 100.0 0.695 0.695 0.000 10 4 no 0.000 0 0
1 44 PRO QG 92 no 100.0 99.3 2.651 2.670 0.019 8 4 no 0.127 0 0
1 45 ILE QG 6 no 100.0 99.7 1.576 1.581 0.005 30 4 no 0.070 0 0
1 46 ASP QB 57 no 100.0 100.0 7.298 7.299 0.001 16 6 no 0.056 0 0
1 47 GLN QB 46 no 100.0 99.4 4.954 4.986 0.032 18 8 no 0.176 0 0
1 47 GLN QG 64 no 100.0 96.7 0.571 0.590 0.019 14 2 no 0.136 0 0
1 48 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LYS QB 20 no 100.0 100.0 3.804 3.804 0.001 24 14 no 0.053 0 0
1 49 LYS QD 113 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.053 0 0
1 49 LYS QG 62 no 100.0 99.8 1.232 1.234 0.002 14 0 no 0.067 0 0
1 50 ILE QG 52 no 100.0 99.6 4.525 4.544 0.019 16 2 no 0.104 0 0
1 53 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 ARG QB 56 no 100.0 100.0 4.565 4.565 0.000 16 6 no 0.000 0 0
1 54 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 55 ASN QB 22 no 100.0 99.5 7.501 7.538 0.037 22 6 no 0.142 0 0
1 56 ILE QG 10 no 100.0 80.3 8.514 10.599 2.085 26 6 no 0.142 0 0
1 58 PHE QB 27 no 100.0 100.0 7.129 7.130 0.000 22 8 no 0.031 0 0
1 58 PHE QD 63 no 100.0 100.0 28.309 28.320 0.011 14 2 no 0.104 0 0
1 58 PHE QE 112 no 100.0 100.0 6.149 6.149 0.000 4 2 no 0.000 0 0
1 60 HIS QB 5 no 100.0 99.9 9.567 9.576 0.009 32 14 no 0.102 0 0
1 61 PHE QB 7 no 100.0 99.8 9.722 9.744 0.022 30 8 no 0.157 0 0
1 61 PHE QD 9 no 100.0 100.0 99.064 99.066 0.002 28 6 no 0.047 0 0
1 62 LEU QB 81 no 100.0 100.0 9.127 9.127 0.000 10 6 no 0.019 0 0
1 63 ASN QB 39 no 100.0 99.5 1.181 1.187 0.006 18 2 no 0.102 0 0
1 64 ILE QG 61 no 100.0 100.0 1.559 1.560 0.000 14 0 no 0.024 0 0
1 68 ILE QG 4 no 100.0 99.9 12.864 12.877 0.014 32 6 no 0.078 0 0
1 69 LYS QB 49 no 100.0 99.9 6.831 6.838 0.007 18 14 no 0.074 0 0
1 69 LYS QD 55 no 100.0 99.9 7.346 7.354 0.008 16 6 no 0.097 0 0
1 69 LYS QE 30 no 100.0 100.0 2.995 2.995 0.000 22 14 no 0.032 0 0
1 69 LYS QG 16 no 100.0 100.0 8.800 8.804 0.003 24 8 no 0.070 0 0
1 72 GLN QB 60 no 100.0 100.0 8.010 8.013 0.003 14 0 no 0.066 0 0
1 72 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 73 GLU QB 43 no 100.0 99.9 11.781 11.788 0.006 18 4 no 0.081 0 0
1 73 GLU QG 44 no 100.0 100.0 5.246 5.248 0.002 18 6 no 0.063 0 0
1 74 LEU QB 18 no 100.0 100.0 13.912 13.914 0.002 24 10 no 0.057 0 0
1 75 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 PRO QD 12 no 100.0 98.0 2.208 2.253 0.045 26 10 no 0.179 0 0
1 75 PRO QG 85 no 100.0 99.5 3.650 3.670 0.020 8 0 no 0.096 0 0
1 76 LEU QB 84 no 100.0 100.0 0.288 0.288 0.000 8 0 no 0.000 0 0
1 77 ASN QB 15 no 100.0 99.3 4.700 4.734 0.034 24 8 no 0.140 0 0
1 78 PRO QB 73 no 100.0 99.4 1.204 1.212 0.008 10 2 no 0.115 0 0
1 78 PRO QD 54 no 100.0 95.5 4.212 4.410 0.198 16 4 no 0.344 0 0
1 79 LYS QB 51 no 100.0 99.9 3.037 3.039 0.002 16 2 no 0.071 0 0
1 79 LYS QD 69 no 100.0 99.7 5.842 5.857 0.015 12 6 no 0.115 0 0
1 79 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LYS QG 59 no 100.0 99.8 1.791 1.794 0.003 14 0 no 0.076 0 0
1 80 TRP QB 2 no 100.0 99.6 6.567 6.596 0.029 36 8 no 0.127 0 0
1 81 SER QB 80 no 100.0 99.7 6.041 6.059 0.019 10 6 no 0.137 0 0
1 82 LYS QB 37 no 100.0 99.9 2.110 2.112 0.002 20 12 no 0.071 0 0
1 82 LYS QD 79 no 100.0 96.2 0.490 0.509 0.020 10 6 no 0.158 0 0
1 82 LYS QE 103 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.147 0 0
1 82 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 83 ARG QB 11 no 100.0 99.9 14.854 14.873 0.019 26 10 no 0.127 0 0
1 83 ARG QD 3 no 100.0 98.6 4.545 4.611 0.065 34 20 no 0.282 0 0
1 83 ARG QG 71 no 100.0 100.0 1.510 1.510 0.000 10 0 no 0.051 0 0
1 84 ARG QB 47 no 100.0 99.9 7.228 7.235 0.007 18 10 no 0.188 0 0
1 84 ARG QD 89 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.144 0 0
1 84 ARG QG 48 no 100.0 99.7 4.522 4.534 0.012 18 12 no 0.188 0 0
1 85 ILE QG 42 no 100.0 99.3 3.848 3.876 0.028 18 4 no 0.136 0 0
1 86 TYR QB 72 no 100.0 100.0 0.167 0.167 0.000 10 2 no 0.026 0 0
1 86 TYR QD 67 no 100.0 100.0 53.989 53.989 0.000 14 4 no 0.009 0 0
1 86 TYR QE 78 no 100.0 100.0 30.730 30.744 0.014 10 6 no 0.115 0 0
1 87 TYR QB 75 no 100.0 100.0 0.955 0.955 0.000 10 4 no 0.024 0 0
1 87 TYR QD 26 no 100.0 100.0 95.939 95.961 0.022 22 8 no 0.146 0 0
1 87 TYR QE 33 no 100.0 100.0 90.377 90.389 0.012 20 6 no 0.121 0 0
1 88 GLY QA 114 no 100.0 100.0 0.014 0.014 0.000 2 0 no 0.248 0 0
1 89 ARG QB 83 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.135 0 0
1 89 ARG QD 102 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.111 0 0
1 90 ASP QB 58 no 85.0 85.2 0.321 0.377 0.056 14 0 no 0.333 0 0
1 91 ARG QB 82 no 5.0 0.0 0.000 0.011 0.011 8 0 no 0.167 0 0
1 91 ARG QD 101 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 91 ARG QG 100 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.132 0 0
1 92 CYS QB 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
stop_
save_
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