NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
372604 |
1dby   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dby
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 22.8
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 21.1
_Stereo_assign_list.Model_count 28
_Stereo_assign_list.Total_e_low_states 12.588
_Stereo_assign_list.Total_e_high_states 54.394
_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 1 MET QG 114 no 85.7 58.7 0.060 0.102 0.042 2 0 yes 1.017 1 3
1 4 GLY QA 85 no 100.0 100.0 0.012 0.012 0.000 4 2 no 0.535 0 1
1 6 VAL QG 6 no 100.0 100.0 0.009 0.009 0.000 17 5 no 0.492 0 0
1 7 ASN QB 50 no 100.0 11.6 0.002 0.019 0.017 6 0 no 0.251 0 0
1 7 ASN QD 84 no 53.6 84.8 0.406 0.479 0.073 4 2 no 0.160 0 0
1 8 ASP QB 73 no 67.9 60.4 0.528 0.873 0.345 5 2 no 0.754 0 1
1 9 ASP QB 49 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.130 0 0
1 11 PHE QB 58 no 82.1 67.7 0.055 0.081 0.026 6 2 no 0.664 0 4
1 12 LYS QB 38 no 82.1 74.2 0.267 0.359 0.092 7 1 no 0.928 0 4
1 12 LYS QG 79 no 100.0 99.5 0.025 0.025 0.000 4 0 no 0.475 0 0
1 13 ASN QB 24 no 17.9 30.2 0.011 0.038 0.026 9 1 no 0.369 0 0
1 13 ASN QD 116 no 25.0 70.3 0.639 0.909 0.270 2 2 no 0.928 0 4
1 14 VAL QG 8 yes 96.4 98.5 0.587 0.596 0.009 15 2 no 0.501 0 1
1 15 VAL QG 1 no 100.0 100.0 0.105 0.105 0.000 25 6 no 0.000 0 0
1 16 LEU QB 113 yes 100.0 99.6 0.229 0.230 0.001 2 0 no 0.121 0 0
1 16 LEU QD 11 no 53.6 100.0 0.113 0.113 0.000 13 0 no 0.000 0 0
1 17 GLU QB 68 yes 89.3 81.9 0.804 0.982 0.178 5 1 yes 1.136 1 7
1 18 SER QB 96 no 60.7 3.5 0.017 0.482 0.465 3 0 yes 1.456 5 11
1 20 VAL QG 54 no 10.7 100.0 0.003 0.003 0.000 6 1 no 0.000 0 0
1 21 PRO QB 83 yes 100.0 99.9 0.300 0.300 0.000 4 1 no 0.072 0 0
1 21 PRO QD 57 yes 100.0 89.9 1.142 1.271 0.129 6 2 no 0.188 0 0
1 21 PRO QG 97 no 100.0 0.0 0.000 0.015 0.015 3 1 no 0.212 0 0
1 22 VAL QG 27 no 10.7 44.8 0.072 0.160 0.088 8 2 no 0.975 0 3
1 23 LEU QB 37 no 75.0 76.0 0.095 0.126 0.030 7 1 yes 1.322 1 3
1 23 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 4 no 10.7 99.6 0.012 0.012 0.000 20 1 no 0.035 0 0
1 25 ASP QB 95 no 100.0 100.0 0.006 0.006 0.000 3 0 no 0.200 0 0
1 26 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 27 TRP QB 32 no 10.7 25.3 0.002 0.008 0.006 7 0 no 0.111 0 0
1 29 PRO QB 48 yes 100.0 99.2 1.717 1.730 0.013 6 0 no 0.326 0 0
1 29 PRO QD 12 no 64.3 20.9 0.174 0.831 0.658 13 2 yes 1.565 10 10
1 29 PRO QG 112 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.210 0 0
1 30 TRP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 CYS QB 22 no 96.4 99.9 0.316 0.316 0.000 9 0 no 0.073 0 0
1 32 GLY QA 98 yes 100.0 27.3 0.308 1.130 0.822 3 3 no 0.000 0 0
1 33 PRO QD 87 no 100.0 100.0 0.092 0.092 0.000 4 3 no 0.815 0 6
1 33 PRO QG 120 no 50.0 60.4 0.115 0.191 0.076 1 0 yes 1.010 1 6
1 34 CYS QB 26 no 100.0 100.0 0.179 0.179 0.000 8 0 no 0.013 0 0
1 35 ARG QB 77 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.161 0 0
1 36 ILE QG 67 no 32.1 14.7 0.166 1.130 0.964 5 1 yes 1.776 9 9
1 37 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QD 23 yes 100.0 96.2 0.207 0.215 0.008 9 1 no 0.175 0 0
1 40 VAL QG 20 no 71.4 39.0 0.081 0.207 0.126 10 1 no 0.000 0 0
1 41 VAL QG 19 yes 89.3 97.1 3.925 4.043 0.117 10 0 yes 1.259 2 3
1 42 ASP QB 47 no 60.7 41.5 0.178 0.429 0.251 6 0 yes 1.572 3 11
1 43 GLU QB 46 yes 92.9 94.6 1.329 1.404 0.076 6 0 no 0.975 0 3
1 43 GLU QG 108 no 100.0 100.0 0.017 0.017 0.000 2 0 no 0.496 0 0
1 44 ILE QG 66 no 50.0 61.6 0.238 0.387 0.149 5 1 yes 1.051 2 4
1 47 GLU QB 31 no 100.0 82.1 0.007 0.008 0.001 7 0 no 0.091 0 0
1 47 GLU QG 76 yes 82.1 81.2 0.718 0.884 0.166 4 0 yes 1.223 2 5
1 48 TYR QB 28 no 3.6 99.4 0.032 0.032 0.000 8 4 no 0.950 0 1
1 49 LYS QB 107 no 64.3 12.8 0.006 0.046 0.040 2 0 no 0.548 0 1
1 50 ASP QB 94 no 57.1 38.8 0.140 0.361 0.221 3 0 yes 1.136 2 8
1 51 LYS QB 56 no 60.7 54.7 1.618 2.956 1.338 6 2 yes 1.354 1 5
1 52 LEU QB 42 yes 96.4 70.2 0.710 1.011 0.301 7 3 yes 1.788 3 5
1 52 LEU QD 18 no 57.1 87.5 0.676 0.772 0.096 11 7 no 0.073 0 0
1 53 LYS QB 45 no 75.0 54.5 0.096 0.177 0.081 6 0 yes 1.040 1 7
1 54 CYS QB 30 yes 100.0 99.9 1.728 1.729 0.001 7 0 no 0.111 0 0
1 55 VAL QG 3 yes 92.9 90.8 0.159 0.175 0.016 22 7 no 0.620 0 1
1 57 LEU QB 36 yes 85.7 42.2 0.495 1.174 0.679 7 1 no 0.350 0 0
1 57 LEU QD 7 no 82.1 64.0 0.041 0.063 0.023 15 2 no 0.664 0 4
1 58 ASN QB 17 no 100.0 100.0 0.046 0.046 0.000 12 4 yes 1.134 1 1
1 58 ASN QD 25 yes 100.0 99.8 1.349 1.351 0.002 9 4 no 0.078 0 0
1 60 ASP QB 65 no 100.0 98.8 0.059 0.059 0.001 5 1 no 0.072 0 0
1 61 GLU QB 72 no 96.4 89.2 1.019 1.143 0.124 5 2 yes 1.425 1 1
1 61 GLU QG 106 no 71.4 91.0 1.063 1.169 0.106 2 0 no 0.798 0 6
1 62 SER QB 10 no 64.3 47.4 0.470 0.992 0.522 14 8 yes 1.418 16 32
1 63 PRO QB 105 yes 100.0 99.7 0.320 0.321 0.001 2 0 no 0.061 0 0
1 63 PRO QD 16 yes 100.0 99.2 2.039 2.055 0.016 12 4 no 0.136 0 0
1 63 PRO QG 119 no 100.0 100.0 0.096 0.096 0.000 1 0 no 0.616 0 4
1 64 ASN QB 55 yes 100.0 99.8 0.226 0.227 0.000 6 2 no 0.080 0 0
1 64 ASN QD 71 no 96.4 99.7 0.031 0.032 0.000 5 2 no 0.754 0 1
1 65 VAL QG 2 no 92.9 83.2 0.036 0.043 0.007 23 1 no 0.200 0 0
1 68 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.041 0 0
1 69 TYR QB 29 no 10.7 36.0 0.002 0.005 0.003 7 0 no 0.084 0 0
1 70 GLY QA 82 no 64.3 68.1 0.710 1.044 0.333 4 1 no 0.000 0 0
1 71 ILE QG 64 no 53.6 20.8 0.071 0.341 0.270 5 1 yes 1.229 7 7
1 72 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 ARG QG 81 no 53.6 69.0 0.608 0.881 0.273 4 1 no 0.672 0 2
1 73 SER QB 80 yes 78.6 37.9 0.169 0.444 0.276 4 1 yes 1.556 3 5
1 74 ILE QG 61 yes 100.0 100.0 0.348 0.348 0.000 5 0 no 0.000 0 0
1 75 PRO QB 104 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.159 0 0
1 75 PRO QD 63 yes 100.0 86.8 0.603 0.695 0.092 5 1 no 0.815 0 6
1 75 PRO QG 92 yes 100.0 100.0 1.799 1.800 0.000 3 0 no 0.052 0 0
1 77 ILE QG 118 no 21.4 39.6 0.008 0.020 0.012 1 0 no 0.385 0 0
1 78 MET QB 21 yes 100.0 99.6 0.264 0.265 0.001 10 2 no 0.121 0 0
1 78 MET QG 14 no 96.4 99.5 0.473 0.476 0.002 12 2 no 0.091 0 0
1 79 VAL QG 5 yes 96.4 99.4 1.179 1.186 0.008 19 3 no 0.463 0 0
1 80 PHE QB 40 yes 100.0 100.0 0.187 0.187 0.000 7 2 no 0.000 0 0
1 81 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 82 GLY QA 60 no 57.1 98.1 0.117 0.119 0.002 5 0 no 0.253 0 0
1 83 GLY QA 53 no 89.3 94.6 1.040 1.099 0.059 6 1 no 0.608 0 3
1 84 LYS QB 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.089 0 0
1 84 LYS QG 123 no 67.9 96.4 1.494 1.550 0.056 1 1 no 0.608 0 3
1 85 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QD 101 yes 96.4 99.1 0.163 0.164 0.002 2 0 no 0.193 0 0
1 85 LYS QE 100 no 67.9 59.8 0.168 0.281 0.113 2 0 yes 1.513 2 7
1 86 CYS QB 52 no 64.3 50.2 0.335 0.667 0.332 6 1 no 0.165 0 0
1 87 GLU QG 41 no 64.3 34.0 0.474 1.394 0.920 7 3 yes 1.413 12 29
1 89 ILE QG 90 no 39.3 23.3 0.044 0.190 0.146 3 0 yes 1.121 1 6
1 90 ILE QG 75 no 50.0 96.9 0.072 0.075 0.002 4 0 no 0.256 0 0
1 91 GLY QA 89 no 100.0 37.2 0.000 0.000 0.000 3 0 no 0.062 0 0
1 93 VAL QG 51 no 67.9 100.0 0.947 0.947 0.000 6 1 no 0.000 0 0
1 94 PRO QB 88 yes 100.0 98.0 0.204 0.208 0.004 3 0 no 0.115 0 0
1 94 PRO QD 35 no 100.0 0.0 0.000 0.009 0.009 7 1 no 0.197 0 0
1 94 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 LYS QB 74 no 28.6 34.4 0.086 0.249 0.164 4 0 no 0.878 0 10
1 95 LYS QE 122 no 21.4 36.1 0.069 0.192 0.123 1 1 no 0.575 0 2
1 95 LYS QG 99 no 10.7 92.5 0.005 0.005 0.000 2 0 no 0.104 0 0
1 99 VAL QG 34 no 78.6 100.0 0.225 0.225 0.000 7 1 no 0.000 0 0
1 100 GLN QB 39 no 17.9 67.2 0.002 0.002 0.001 7 2 no 0.088 0 0
1 100 GLN QE 86 no 92.9 99.9 1.108 1.109 0.001 4 3 no 0.141 0 0
1 100 GLN QG 70 no 0.0 0.0 0.000 0.001 0.001 5 2 no 0.056 0 0
1 102 VAL QG 9 no 64.3 83.6 0.166 0.199 0.033 15 4 yes 1.640 1 6
1 103 GLU QB 44 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.122 0 0
1 103 GLU QG 62 no 42.9 100.0 0.002 0.002 0.000 5 1 no 0.004 0 0
1 104 LYS QB 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 105 TYR QB 15 no 57.1 29.2 0.099 0.340 0.240 12 3 yes 1.429 5 7
1 106 LEU QB 59 no 50.0 96.4 0.041 0.042 0.002 5 0 no 0.190 0 0
1 106 LEU QD 69 no 60.7 74.8 0.796 1.064 0.268 5 2 yes 1.219 3 3
1 107 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 107 ASN QD 121 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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