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 |
|
|
445945 |
2kkx   |
16374 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kkx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.773
_Stereo_assign_list.Total_e_high_states 219.688
_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 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 2 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 3 GLU QB 100 no 100.0 99.7 0.018 0.018 0.000 9 2 no 0.031 0 0
1 3 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 5 ILE QG 48 no 100.0 99.8 0.699 0.700 0.001 19 0 no 0.074 0 0
1 6 GLN QE 14 no 100.0 96.6 0.610 0.631 0.021 30 13 no 0.273 0 0
1 6 GLN QG 39 no 100.0 98.9 1.143 1.156 0.013 21 4 no 0.202 0 0
1 7 ASN QB 61 no 100.0 99.9 4.869 4.872 0.003 16 3 no 0.188 0 0
1 7 ASN QD 72 no 45.0 98.2 0.151 0.154 0.003 14 3 no 0.120 0 0
1 8 LYS QB 33 no 100.0 98.4 2.319 2.357 0.038 23 10 no 0.376 0 0
1 8 LYS QD 67 no 100.0 99.8 4.039 4.047 0.008 15 5 no 0.222 0 0
1 8 LYS QE 73 no 100.0 85.2 0.520 0.610 0.090 14 7 no 0.376 0 0
1 8 LYS QG 45 no 100.0 96.1 1.219 1.267 0.049 20 6 no 0.260 0 0
1 9 ILE QG 53 no 100.0 99.4 2.457 2.472 0.016 18 1 no 0.157 0 0
1 11 GLN QE 126 no 15.0 100.0 0.038 0.038 0.000 3 0 no 0.000 0 0
1 11 GLN QG 71 no 90.0 99.2 1.023 1.031 0.008 14 0 no 0.289 0 0
1 12 CYS QB 16 no 100.0 99.8 1.064 1.066 0.002 29 7 no 0.077 0 0
1 13 LYS QB 22 no 100.0 97.4 0.463 0.476 0.012 27 8 no 0.160 0 0
1 13 LYS QD 44 no 100.0 99.2 4.312 4.346 0.034 20 6 no 0.183 0 0
1 13 LYS QG 59 no 100.0 100.0 0.374 0.374 0.000 17 3 no 0.000 0 0
1 14 PHE QB 124 no 100.0 100.0 0.726 0.726 0.000 4 0 no 0.000 0 0
1 15 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 VAL QG 2 no 100.0 100.0 17.899 17.900 0.000 55 26 no 0.067 0 0
1 17 CYS QB 65 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.099 0 0
1 18 PRO QB 93 no 100.0 99.9 2.647 2.651 0.004 11 7 no 0.149 0 0
1 18 PRO QD 35 no 100.0 99.8 0.783 0.784 0.002 23 14 no 0.103 0 0
1 18 PRO QG 85 no 90.0 99.7 0.452 0.453 0.001 12 7 no 0.129 0 0
1 20 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 20 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 LEU QB 63 no 100.0 100.0 0.011 0.011 0.000 16 4 no 0.000 0 0
1 21 LEU QD 20 no 100.0 100.0 8.819 8.819 0.000 28 11 no 0.044 0 0
1 22 GLN QE 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 23 CYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QB 99 no 95.0 100.0 0.135 0.135 0.000 9 0 no 0.000 0 0
1 24 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 PRO QG 82 no 100.0 100.0 1.312 1.312 0.000 12 2 no 0.035 0 0
1 25 LEU QB 74 no 100.0 100.0 0.718 0.718 0.000 14 9 no 0.000 0 0
1 25 LEU QD 26 no 100.0 100.0 17.907 17.907 0.000 27 19 no 0.026 0 0
1 26 GLU QG 81 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.200 0 0
1 28 ILE QG 34 no 100.0 100.0 2.415 2.415 0.000 23 11 no 0.048 0 0
1 29 GLN QB 84 no 20.0 100.0 0.026 0.026 0.000 12 5 no 0.000 0 0
1 29 GLN QE 70 no 100.0 98.3 0.298 0.303 0.005 15 11 no 0.210 0 0
1 29 GLN QG 38 no 20.0 84.2 0.224 0.266 0.042 22 10 no 0.268 0 0
1 30 CYS QB 7 no 100.0 100.0 2.157 2.157 0.000 38 12 no 0.028 0 0
1 31 PRO QB 88 no 100.0 0.0 0.000 0.019 0.019 11 3 no 0.192 0 0
1 31 PRO QD 29 no 100.0 100.0 0.899 0.899 0.000 24 5 no 0.077 0 0
1 31 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 32 ILE QG 46 no 100.0 100.0 1.232 1.232 0.000 20 7 no 0.000 0 0
1 34 LEU QB 101 no 5.0 100.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 34 LEU QD 41 no 100.0 95.0 1.299 1.367 0.068 21 12 no 0.396 0 0
1 35 GLU QB 118 no 100.0 98.4 1.391 1.414 0.023 6 1 no 0.396 0 0
1 36 GLN QB 36 no 100.0 99.9 0.622 0.623 0.001 23 17 no 0.073 0 0
1 36 GLN QE 15 no 100.0 99.5 1.194 1.200 0.006 30 21 no 0.149 0 0
1 36 GLN QG 25 no 100.0 99.9 1.240 1.241 0.001 27 17 no 0.071 0 0
1 37 PRO QB 52 no 100.0 99.0 1.085 1.096 0.011 19 12 no 0.191 0 0
1 37 PRO QD 11 no 100.0 99.9 2.302 2.305 0.003 33 18 no 0.071 0 0
1 37 PRO QG 21 no 100.0 100.0 2.405 2.406 0.001 28 15 no 0.076 0 0
1 38 GLU QB 92 no 100.0 94.6 0.052 0.055 0.003 11 5 no 0.147 0 0
1 38 GLU QG 105 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.081 0 0
1 39 LYS QB 43 no 100.0 98.5 0.888 0.901 0.013 20 6 no 0.223 0 0
1 39 LYS QD 50 no 100.0 91.9 0.346 0.376 0.030 19 8 no 0.456 0 0
1 39 LYS QG 24 no 100.0 98.8 0.705 0.714 0.009 27 11 no 0.179 0 0
1 40 GLY QA 17 no 100.0 99.8 1.152 1.154 0.002 29 12 no 0.116 0 0
1 41 ILE QG 19 no 100.0 100.0 2.423 2.423 0.000 28 7 no 0.000 0 0
1 42 PHE QB 49 no 100.0 100.0 0.711 0.711 0.000 19 3 no 0.043 0 0
1 43 VAL QG 3 no 100.0 100.0 7.349 7.349 0.000 48 12 no 0.000 0 0
1 44 LYS QB 62 no 100.0 83.2 0.034 0.041 0.007 16 4 no 0.114 0 0
1 44 LYS QG 55 no 100.0 99.5 0.770 0.773 0.004 18 3 no 0.134 0 0
1 45 ASN QD 91 no 95.0 99.7 0.565 0.567 0.002 11 5 no 0.146 0 0
1 46 SER QB 111 no 100.0 0.0 0.000 0.002 0.002 7 2 no 0.134 0 0
1 48 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 SER QB 109 no 35.0 95.5 0.005 0.006 0.000 7 0 no 0.065 0 0
1 50 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 54 LEU QB 56 no 100.0 100.0 0.126 0.126 0.000 18 4 no 0.000 0 0
1 54 LEU QD 1 no 100.0 100.0 27.726 27.738 0.012 61 28 no 0.141 0 0
1 55 PHE QB 13 no 100.0 99.7 0.873 0.876 0.002 31 12 no 0.089 0 0
1 56 ASP QB 8 no 100.0 99.9 4.611 4.615 0.003 38 14 no 0.116 0 0
1 60 PHE QB 12 no 100.0 99.7 1.798 1.803 0.005 32 11 no 0.108 0 0
1 61 SER QB 32 no 100.0 99.6 0.847 0.850 0.004 23 6 no 0.108 0 0
1 62 ARG QG 113 no 90.0 95.9 0.104 0.108 0.004 6 0 no 0.121 0 0
1 63 LEU QB 28 no 100.0 100.0 1.611 1.612 0.001 25 9 no 0.089 0 0
1 63 LEU QD 5 no 100.0 100.0 9.441 9.445 0.004 41 21 no 0.100 0 0
1 64 VAL QG 4 no 100.0 100.0 10.325 10.328 0.003 47 18 no 0.141 0 0
1 65 GLY QA 51 no 100.0 98.6 0.644 0.653 0.009 19 9 no 0.146 0 0
1 66 GLU QB 37 no 100.0 99.8 2.752 2.756 0.004 22 10 no 0.295 0 0
1 66 GLU QG 64 no 95.0 99.7 1.429 1.434 0.005 16 7 no 0.295 0 0
1 67 GLY QA 95 no 100.0 100.0 0.332 0.332 0.000 10 2 no 0.000 0 0
1 68 LEU QB 69 no 100.0 100.0 0.909 0.909 0.000 15 10 no 0.000 0 0
1 68 LEU QD 18 no 100.0 100.0 5.681 5.681 0.000 29 18 no 0.038 0 0
1 69 PRO QB 98 no 100.0 100.0 1.437 1.437 0.000 9 0 no 0.008 0 0
1 69 PRO QD 68 no 100.0 99.9 0.712 0.713 0.001 15 7 no 0.058 0 0
1 69 PRO QG 110 no 100.0 98.3 0.072 0.073 0.001 7 2 no 0.091 0 0
1 70 HIS QB 23 no 100.0 100.0 1.364 1.364 0.001 27 9 no 0.093 0 0
1 71 PRO QB 66 no 90.0 99.0 0.208 0.210 0.002 16 9 no 0.100 0 0
1 71 PRO QD 27 no 100.0 99.9 2.623 2.625 0.002 26 8 no 0.090 0 0
1 71 PRO QG 90 no 100.0 100.0 2.720 2.720 0.000 11 4 no 0.025 0 0
1 72 LEU QB 58 no 100.0 100.0 2.390 2.390 0.000 18 8 no 0.048 0 0
1 72 LEU QD 9 no 100.0 99.9 10.328 10.334 0.006 37 16 no 0.226 0 0
1 74 ARG QD 94 no 35.0 100.0 0.002 0.002 0.000 10 1 no 0.000 0 0
1 75 GLU QB 86 no 100.0 98.3 0.136 0.139 0.002 12 8 no 0.193 0 0
1 75 GLU QG 89 no 100.0 89.2 0.210 0.235 0.025 11 4 no 0.267 0 0
1 76 PRO QB 130 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.109 0 0
1 76 PRO QD 108 no 100.0 89.5 0.216 0.241 0.025 8 7 no 0.267 0 0
1 76 PRO QG 125 no 100.0 99.8 1.087 1.089 0.002 3 0 no 0.118 0 0
1 77 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.030 0 0
1 80 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ILE QG 42 no 100.0 99.9 1.697 1.699 0.002 20 1 no 0.079 0 0
1 82 ILE QG 47 no 100.0 99.4 0.053 0.054 0.000 20 8 no 0.045 0 0
1 83 VAL QG 6 no 100.0 99.9 4.349 4.352 0.002 40 14 no 0.102 0 0
1 84 LYS QB 54 no 100.0 100.0 0.163 0.163 0.000 18 3 no 0.000 0 0
1 84 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0
1 85 HIS QB 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QB 60 no 15.0 10.0 0.000 0.003 0.002 17 6 no 0.131 0 0
1 88 CYS QB 79 no 100.0 99.6 0.502 0.504 0.002 12 2 no 0.116 0 0
1 89 ILE QG 75 no 95.0 96.5 0.161 0.167 0.006 13 2 no 0.168 0 0
1 90 TYR QB 97 no 100.0 100.0 0.793 0.793 0.000 9 0 no 0.000 0 0
1 91 ASP QB 10 no 100.0 99.1 0.164 0.166 0.002 36 12 no 0.152 0 0
1 92 ASP QB 102 no 100.0 0.0 0.000 0.031 0.031 8 0 no 0.548 0 1
1 94 ARG QB 57 no 100.0 100.0 0.135 0.135 0.000 18 8 no 0.015 0 0
1 94 ARG QD 96 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.089 0 0
1 94 ARG QG 40 no 100.0 99.0 2.016 2.036 0.020 21 6 no 0.216 0 0
1 96 ASN QB 83 no 100.0 99.5 0.940 0.945 0.005 12 3 no 0.133 0 0
1 96 ASN QD 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 PHE QB 87 no 100.0 99.8 1.423 1.426 0.003 11 2 no 0.133 0 0
1 98 ILE QG 31 no 100.0 99.8 2.630 2.636 0.005 24 8 no 0.126 0 0
1 99 ILE QG 78 no 100.0 100.0 0.654 0.654 0.000 12 1 no 0.000 0 0
1 100 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 100 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.035 0 0
1 101 GLY QA 121 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.125 0 0
1 102 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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