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 |
|
|
554886 |
2m1z   |
18887 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m1z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 8.5
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 13.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.974
_Stereo_assign_list.Total_e_high_states 100.346
_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 101 yes 100.0 100.0 0.167 0.167 0.000 3 0 no 0.036 0 0
1 3 ARG QB 76 no 95.0 92.5 0.441 0.477 0.036 8 3 no 0.814 0 1
1 3 ARG QD 63 no 65.0 95.1 0.222 0.233 0.011 9 1 no 0.312 0 0
1 3 ARG QG 111 no 95.0 17.4 0.006 0.033 0.027 2 1 no 0.814 0 1
1 4 LYS QB 81 no 15.0 100.0 0.069 0.069 0.000 7 3 no 0.000 0 0
1 4 LYS QD 130 no 5.0 100.0 0.008 0.008 0.000 1 1 no 0.000 0 0
1 4 LYS QG 110 no 100.0 99.9 1.435 1.436 0.001 2 1 no 0.077 0 0
1 5 ILE QG 51 no 100.0 96.8 0.082 0.085 0.003 11 2 no 0.122 0 0
1 6 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 VAL QG 7 yes 100.0 100.0 1.407 1.407 0.000 25 17 no 0.021 0 0
1 11 CYS QB 24 no 45.0 62.7 0.011 0.018 0.007 17 10 no 0.210 0 0
1 14 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 VAL QG 105 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.091 0 0
1 17 HIS QB 53 no 80.0 98.0 0.321 0.328 0.007 11 5 no 0.260 0 0
1 19 TYR QB 55 no 80.0 100.0 0.186 0.186 0.000 10 0 no 0.040 0 0
1 20 MET QB 75 no 60.0 85.0 0.007 0.008 0.001 8 3 no 0.093 0 0
1 20 MET QG 57 no 55.0 73.1 1.332 1.822 0.490 10 2 yes 1.884 11 11
1 23 GLN QB 95 no 65.0 32.4 0.019 0.058 0.039 4 2 no 0.344 0 0
1 23 GLN QE 120 no 50.0 94.9 0.043 0.045 0.002 1 0 no 0.137 0 0
1 23 GLN QG 99 no 50.0 71.8 0.099 0.137 0.039 3 0 no 0.580 0 2
1 25 LEU QB 12 no 70.0 27.8 0.041 0.147 0.106 19 6 no 0.992 0 3
1 25 LEU QD 9 no 60.0 35.3 1.283 3.630 2.347 21 8 yes 2.258 14 36
1 26 LYS QB 74 no 75.0 40.1 0.072 0.181 0.108 8 3 no 0.777 0 4
1 27 LYS QB 82 no 100.0 99.1 0.741 0.747 0.007 7 4 no 0.164 0 0
1 27 LYS QD 119 no 40.0 9.9 0.018 0.181 0.163 1 0 yes 1.254 2 2
1 27 LYS QE 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 GLY QA 29 no 100.0 100.0 1.602 1.602 0.000 15 2 no 0.065 0 0
1 30 LYS QB 87 no 40.0 22.5 0.026 0.115 0.089 6 3 no 0.512 0 1
1 30 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 LYS QB 61 no 100.0 90.3 4.293 4.755 0.462 10 10 no 0.476 0 0
1 32 MET QB 42 yes 100.0 97.3 1.227 1.260 0.033 13 6 no 0.810 0 1
1 32 MET QG 60 no 75.0 79.7 1.759 2.206 0.447 10 6 yes 1.380 5 5
1 33 GLY QA 73 no 25.0 34.4 0.003 0.009 0.006 8 3 no 0.217 0 0
1 34 ASN QB 19 no 75.0 67.0 0.438 0.654 0.216 18 8 no 0.992 0 7
1 34 ASN QD 28 yes 85.0 91.1 0.772 0.847 0.075 16 9 no 0.814 0 2
1 35 LEU QB 79 no 100.0 100.0 1.440 1.440 0.001 7 2 no 0.097 0 0
1 35 LEU QD 109 no 65.0 6.4 0.025 0.385 0.360 2 1 yes 2.112 2 3
1 36 ILE QG 46 no 100.0 99.6 0.399 0.401 0.002 12 1 no 0.066 0 0
1 37 LYS QB 41 yes 90.0 98.8 0.108 0.109 0.001 13 5 no 0.106 0 0
1 37 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 37 LYS QG 128 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 VAL QG 103 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 39 GLU QB 10 no 100.0 99.6 0.583 0.585 0.002 20 9 no 0.120 0 0
1 39 GLU QG 17 no 80.0 14.8 0.007 0.048 0.041 18 7 no 0.443 0 0
1 41 GLN QB 68 no 5.0 99.5 0.000 0.001 0.000 9 3 no 0.007 0 0
1 41 GLN QE 31 yes 90.0 96.6 0.573 0.593 0.020 15 10 no 0.442 0 0
1 41 GLN QG 70 no 40.0 93.5 0.082 0.087 0.006 9 4 no 0.242 0 0
1 42 GLY QA 89 no 65.0 99.9 0.390 0.391 0.000 5 0 no 0.045 0 0
1 45 GLY QA 85 yes 90.0 99.4 0.144 0.145 0.001 6 1 no 0.124 0 0
1 46 ILE QG 127 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 47 GLU QG 94 no 55.0 52.3 0.066 0.127 0.060 4 2 no 0.796 0 2
1 48 ASN QB 40 no 60.0 98.5 0.167 0.169 0.003 13 5 no 0.104 0 0
1 48 ASN QD 30 no 35.0 1.5 0.005 0.338 0.333 15 7 yes 1.128 2 5
1 50 LEU QB 58 no 20.0 88.4 0.027 0.030 0.004 10 5 no 0.266 0 0
1 50 LEU QD 5 no 85.0 77.5 2.254 2.909 0.655 30 15 yes 1.735 3 12
1 52 GLU QB 77 no 60.0 67.4 0.129 0.192 0.062 8 4 no 0.533 0 1
1 52 GLU QG 86 no 5.0 46.4 0.001 0.001 0.001 6 3 no 0.107 0 0
1 53 LYS QB 93 no 45.0 61.4 0.060 0.097 0.038 4 1 no 0.517 0 1
1 54 ASP QB 39 no 100.0 100.0 1.379 1.380 0.001 13 3 no 0.093 0 0
1 55 VAL QG 4 yes 90.0 80.7 1.318 1.634 0.316 30 14 yes 1.507 2 4
1 56 ASN QB 49 no 100.0 99.9 2.348 2.351 0.002 12 6 no 0.064 0 0
1 56 ASN QD 36 no 100.0 99.8 1.126 1.128 0.002 14 10 no 0.107 0 0
1 57 ILE QG 34 no 65.0 44.6 0.023 0.052 0.029 14 3 no 0.427 0 0
1 58 GLY QA 21 no 100.0 99.7 0.955 0.959 0.003 17 3 no 0.138 0 0
1 59 GLU QB 67 no 100.0 95.2 0.006 0.006 0.000 9 3 no 0.343 0 0
1 59 GLU QG 66 no 35.0 19.7 0.032 0.161 0.129 9 3 no 0.847 0 6
1 60 VAL QG 20 no 90.0 56.1 0.454 0.810 0.356 17 3 yes 1.816 2 4
1 61 VAL QG 1 no 100.0 98.9 7.222 7.303 0.081 34 5 no 0.571 0 1
1 62 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 PHE QB 6 no 100.0 89.3 0.976 1.092 0.116 26 10 no 0.181 0 0
1 65 VAL QG 2 no 100.0 99.5 14.244 14.316 0.072 32 18 no 0.136 0 0
1 66 ASP QB 48 no 100.0 97.6 0.001 0.001 0.000 12 6 no 0.115 0 0
1 68 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 68 LYS QE 114 no 25.0 44.8 0.035 0.078 0.043 1 0 no 0.576 0 2
1 68 LYS QG 98 no 95.0 88.2 0.092 0.104 0.012 3 0 no 0.593 0 6
1 69 VAL QG 3 no 65.0 57.7 2.458 4.259 1.801 31 9 yes 1.661 17 26
1 70 ARG QB 11 no 55.0 88.8 0.309 0.348 0.039 20 13 no 0.442 0 0
1 70 ARG QD 113 no 30.0 7.6 0.006 0.086 0.079 1 0 yes 1.044 1 2
1 70 ARG QG 54 no 25.0 90.4 0.034 0.038 0.004 11 8 no 0.260 0 0
1 71 ASN QB 35 no 100.0 94.4 2.504 2.653 0.149 14 5 no 0.130 0 0
1 71 ASN QD 43 no 100.0 25.3 0.000 0.001 0.001 13 10 no 0.071 0 0
1 72 LYS QB 59 no 95.0 56.4 0.067 0.119 0.052 10 6 no 0.332 0 0
1 72 LYS QE 112 no 70.0 9.6 0.012 0.123 0.111 2 2 no 0.260 0 0
1 72 LYS QG 108 no 30.0 69.8 0.000 0.000 0.000 2 1 no 0.033 0 0
1 73 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 ARG QB 14 no 80.0 75.7 0.083 0.110 0.027 19 11 no 0.551 0 1
1 74 ARG QD 32 no 80.0 49.1 0.089 0.181 0.092 15 11 no 0.733 0 2
1 74 ARG QG 25 yes 85.0 86.5 1.175 1.359 0.183 17 13 yes 1.183 1 3
1 75 PHE QB 18 yes 95.0 85.7 0.271 0.316 0.045 18 8 no 0.621 0 1
1 76 ASP QB 107 no 90.0 80.6 0.057 0.070 0.014 2 1 no 0.442 0 0
1 77 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 78 LYS QB 88 no 85.0 98.8 0.096 0.097 0.001 5 0 no 0.107 0 0
1 78 LYS QD 123 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 78 LYS QE 37 no 75.0 61.0 0.617 1.011 0.394 14 12 no 0.621 0 3
1 79 VAL QG 15 no 55.0 79.8 0.628 0.787 0.159 18 2 no 0.723 0 1
1 80 VAL QG 8 no 55.0 27.1 0.476 1.753 1.277 24 3 yes 2.158 6 27
1 81 LEU QB 38 no 15.0 60.5 0.028 0.047 0.019 13 2 no 0.145 0 0
1 81 LEU QD 64 no 80.0 68.8 0.955 1.389 0.434 9 2 yes 1.128 5 11
1 82 GLU QB 69 no 85.0 74.0 0.027 0.036 0.009 9 4 no 0.620 0 1
1 82 GLU QG 80 no 70.0 57.3 0.132 0.231 0.099 7 3 yes 1.164 1 5
1 83 VAL QG 52 no 95.0 98.2 4.939 5.031 0.092 11 4 yes 1.259 1 2
1 84 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 84 PRO QD 47 no 35.0 100.0 0.005 0.005 0.000 12 3 no 0.000 0 0
1 84 PRO QG 122 no 15.0 24.6 0.012 0.048 0.036 1 1 no 0.000 0 0
1 85 VAL QG 16 no 100.0 100.0 7.184 7.187 0.002 18 7 no 0.115 0 0
1 86 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 88 PRO QB 83 no 80.0 95.0 0.000 0.000 0.000 7 5 no 0.075 0 0
1 88 PRO QD 22 no 85.0 100.0 0.023 0.023 0.000 17 7 no 0.006 0 0
1 88 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 89 ILE QG 45 no 65.0 78.9 0.415 0.527 0.111 12 1 no 0.903 0 5
1 90 LYS QB 104 no 5.0 99.4 0.000 0.000 0.000 3 2 no 0.001 0 0
1 90 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 91 ASP QB 44 no 45.0 51.9 0.017 0.033 0.016 12 1 no 0.570 0 1
1 93 GLU QB 71 yes 95.0 90.8 0.187 0.206 0.019 9 5 no 0.399 0 0
1 94 LYS QB 106 no 10.0 93.8 0.004 0.005 0.000 2 1 no 0.075 0 0
1 94 LYS QG 90 no 85.0 41.0 0.031 0.076 0.045 5 1 no 0.533 0 3
1 95 VAL QG 72 no 80.0 76.8 2.355 3.064 0.710 8 2 yes 1.927 4 4
1 96 ILE QG 62 no 100.0 100.0 0.011 0.011 0.000 9 0 no 0.000 0 0
1 97 ASN QB 23 no 100.0 99.5 3.021 3.036 0.015 17 8 no 0.259 0 0
1 97 ASN QD 50 no 100.0 100.0 0.003 0.003 0.000 12 7 no 0.399 0 0
1 100 LEU QB 33 no 100.0 99.8 1.337 1.339 0.003 14 1 no 0.188 0 0
1 100 LEU QD 92 no 65.0 94.3 0.624 0.662 0.037 4 1 no 0.780 0 1
1 102 LEU QB 27 no 95.0 96.1 0.801 0.833 0.032 16 7 no 0.802 0 1
1 102 LEU QD 13 no 95.0 85.6 0.256 0.299 0.043 19 8 no 0.770 0 1
1 103 ILE QG 26 no 15.0 94.0 0.002 0.002 0.000 16 2 no 0.044 0 0
1 104 ASP QB 56 no 50.0 42.0 0.199 0.475 0.276 10 2 yes 1.224 2 7
1 105 GLU QB 97 no 50.0 39.2 0.030 0.077 0.047 3 0 no 0.333 0 0
1 105 GLU QG 91 no 20.0 80.2 0.095 0.118 0.023 4 0 no 0.587 0 1
stop_
save_
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