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 |
|
|
475971 |
2l08   |
17033 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l08
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 32
_Stereo_assign_list.Deassign_percentage 23.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 132.104
_Stereo_assign_list.Total_e_high_states 508.449
_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 10 HIS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 47 no 100.0 0.0 0.000 0.190 0.190 14 6 no 0.030 0 0
1 13 VAL QG 3 no 100.0 36.7 2.247 6.130 3.884 28 7 yes 3.172 18 24
1 14 ILE QG 79 no 35.0 99.9 0.032 0.032 0.000 9 2 no 0.025 0 0
1 16 ARG QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QB 85 no 95.0 100.0 0.264 0.264 0.000 8 0 no 0.000 0 0
1 17 LEU QD 12 no 100.0 75.4 4.940 6.553 1.613 21 9 yes 1.831 1 4
1 19 PRO QB 134 no 85.0 99.9 0.612 0.613 0.000 2 1 no 0.072 0 0
1 20 GLY QA 82 no 15.0 99.3 0.203 0.205 0.001 9 5 no 0.000 0 0
1 21 LEU QB 5 no 100.0 99.8 1.832 1.836 0.003 25 17 no 0.118 0 0
1 21 LEU QD 16 no 100.0 99.3 9.456 9.527 0.071 21 12 yes 1.161 1 1
1 23 LYS QB 14 no 100.0 100.0 0.379 0.379 0.000 21 10 no 0.002 0 0
1 23 LYS QE 52 no 100.0 0.0 0.000 0.243 0.243 14 10 no 0.000 0 0
1 23 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 24 GLU QB 63 no 100.0 100.0 1.488 1.488 0.000 11 4 no 0.041 0 0
1 24 GLU QG 30 no 75.0 100.0 0.094 0.094 0.000 17 4 no 0.002 0 0
1 25 GLN QB 34 no 85.0 100.0 0.687 0.687 0.000 16 8 no 0.038 0 0
1 25 GLN QE 15 no 100.0 99.9 2.063 2.065 0.001 21 12 no 0.124 0 0
1 25 GLN QG 58 no 100.0 100.0 3.111 3.112 0.001 13 6 no 0.049 0 0
1 26 LEU QB 18 no 100.0 93.3 0.157 0.168 0.011 20 9 no 0.131 0 0
1 26 LEU QD 1 no 100.0 97.2 21.486 22.102 0.616 33 19 yes 2.877 2 2
1 27 GLU QB 28 no 100.0 100.0 0.756 0.756 0.000 18 9 no 0.037 0 0
1 27 GLU QG 37 no 80.0 99.5 0.324 0.325 0.001 15 3 no 0.121 0 0
1 28 GLU QB 88 no 100.0 99.8 1.586 1.590 0.003 7 0 no 0.098 0 0
1 28 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QB 68 no 90.0 55.6 1.267 2.277 1.010 11 7 yes 2.126 5 13
1 29 GLN QE 50 no 80.0 98.7 0.127 0.128 0.002 14 8 no 0.089 0 0
1 29 GLN QG 23 no 40.0 67.0 1.340 1.999 0.659 19 12 yes 3.119 8 8
1 30 LEU QB 9 no 100.0 95.1 1.011 1.063 0.052 22 9 no 0.943 0 1
1 30 LEU QD 26 no 100.0 84.6 17.094 20.194 3.100 18 8 yes 3.170 8 8
1 31 ARG QB 65 no 50.0 36.8 0.094 0.255 0.161 11 5 no 0.389 0 0
1 31 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QG 56 no 100.0 99.7 0.804 0.807 0.003 13 5 no 0.121 0 0
1 32 PRO QB 62 no 100.0 77.1 3.228 4.188 0.960 12 6 no 0.000 0 0
1 32 PRO QD 61 no 100.0 100.0 1.225 1.225 0.000 12 6 no 0.006 0 0
1 32 PRO QG 93 no 80.0 37.9 0.837 2.208 1.371 7 3 no 0.030 0 0
1 33 LEU QB 41 no 80.0 45.5 0.103 0.226 0.123 15 10 no 0.024 0 0
1 33 LEU QD 4 no 100.0 71.7 3.468 4.837 1.369 28 15 yes 1.259 1 5
1 34 PRO QB 98 no 90.0 61.3 1.315 2.147 0.832 6 1 no 0.000 0 0
1 34 PRO QD 105 no 0.0 0.0 0.000 0.384 0.384 6 6 no 0.000 0 0
1 34 PRO QG 76 no 65.0 37.2 0.960 2.582 1.622 10 5 no 0.024 0 0
1 36 HIS QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 38 TYR QB 92 no 50.0 100.0 0.027 0.027 0.000 7 3 no 0.253 0 0
1 38 TYR QD 75 yes 80.0 80.2 5.179 6.457 1.278 10 5 yes 2.094 8 8
1 39 PHE QB 80 no 100.0 99.9 0.747 0.748 0.000 9 3 no 0.080 0 0
1 39 PHE QD 66 yes 75.0 57.1 8.094 14.183 6.089 11 6 yes 2.958 28 34
1 39 PHE QE 87 yes 75.0 48.6 3.229 6.650 3.421 8 6 yes 2.117 13 18
1 40 GLU QB 74 no 100.0 53.4 4.404 8.249 3.846 10 5 yes 2.756 4 5
1 40 GLU QG 25 no 100.0 20.0 2.059 10.292 8.233 18 6 yes 2.860 16 19
1 41 PHE QB 2 no 80.0 100.0 0.147 0.147 0.000 29 16 no 0.000 0 0
1 41 PHE QD 13 no 95.0 95.2 30.036 31.535 1.499 21 10 yes 2.122 9 13
1 41 PHE QE 21 no 95.0 95.5 26.809 28.066 1.257 19 9 yes 2.238 5 7
1 42 PHE QB 84 no 55.0 100.0 0.218 0.218 0.000 8 0 no 0.000 0 0
1 42 PHE QD 24 yes 80.0 74.8 21.374 28.582 7.208 18 5 yes 3.202 39 49
1 46 LEU QB 118 no 100.0 99.8 1.406 1.408 0.002 3 1 no 0.140 0 0
1 46 LEU QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 TYR QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QB 135 no 0.0 0.0 0.000 0.357 0.357 2 2 no 0.000 0 0
1 55 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 57 TYR QB 59 no 100.0 99.3 0.205 0.206 0.001 13 9 no 0.103 0 0
1 57 TYR QD 32 no 70.0 60.9 6.560 10.765 4.206 16 3 yes 2.160 22 42
1 57 TYR QE 81 no 70.0 53.0 6.386 12.045 5.659 9 4 yes 2.927 20 25
1 58 ILE QG 19 no 60.0 54.7 0.252 0.461 0.209 19 6 yes 1.909 1 1
1 59 ASN QB 115 no 100.0 0.0 0.000 0.559 0.559 4 2 no 0.000 0 0
1 59 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PHE QB 72 no 35.0 100.0 0.140 0.140 0.000 10 4 no 0.000 0 0
1 60 PHE QD 11 yes 95.0 94.2 12.878 13.671 0.793 21 8 yes 2.261 5 9
1 60 PHE QE 6 yes 95.0 94.3 29.691 31.475 1.784 24 15 yes 3.129 7 10
1 61 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 61 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 61 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 62 ASN QB 8 no 100.0 56.2 1.116 1.987 0.871 23 13 no 0.044 0 0
1 62 ASN QD 20 no 100.0 86.2 3.062 3.552 0.490 19 8 no 0.065 0 0
1 63 PRO QD 44 no 100.0 100.0 1.330 1.330 0.000 14 4 no 0.038 0 0
1 63 PRO QG 90 no 90.0 99.9 0.247 0.247 0.000 7 1 no 0.061 0 0
1 64 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.040 0 0
1 65 ASP QB 86 no 100.0 0.0 0.000 0.275 0.275 8 4 no 0.065 0 0
1 66 ILE QG 7 no 60.0 31.6 0.171 0.542 0.371 23 10 no 0.413 0 0
1 67 LEU QB 64 no 100.0 100.0 1.114 1.115 0.000 11 5 no 0.089 0 0
1 67 LEU QD 31 no 100.0 100.0 12.310 12.310 0.000 17 6 no 0.000 0 0
1 68 LEU QB 46 no 100.0 99.8 0.040 0.040 0.000 14 6 no 0.035 0 0
1 68 LEU QD 29 no 100.0 99.9 3.171 3.173 0.003 18 11 no 0.216 0 0
1 69 PHE QB 45 no 100.0 99.4 0.990 0.996 0.006 14 5 no 0.109 0 0
1 69 PHE QD 27 no 80.0 77.4 23.605 30.490 6.884 18 9 yes 4.792 25 44
1 69 PHE QE 35 no 80.0 68.8 12.938 18.804 5.866 16 13 yes 2.521 13 17
1 70 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ARG QD 95 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.102 0 0
1 70 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASP QB 55 no 100.0 99.9 0.761 0.762 0.001 13 4 no 0.089 0 0
1 72 ARG QB 48 no 70.0 13.5 0.449 3.337 2.887 14 7 no 0.020 0 0
1 72 ARG QD 17 no 70.0 12.9 0.812 6.298 5.486 21 13 yes 3.446 18 18
1 72 ARG QG 54 no 30.0 32.6 0.766 2.351 1.585 13 4 yes 1.921 7 12
1 73 PHE QB 36 no 95.0 63.9 1.567 2.452 0.885 15 2 yes 1.584 6 7
1 73 PHE QD 22 no 70.0 53.0 22.316 42.098 19.782 19 11 yes 6.079 72 88
1 73 PHE QE 83 no 70.0 53.2 7.603 14.284 6.680 9 7 yes 1.981 12 26
1 75 GLY QA 39 no 100.0 100.0 0.742 0.742 0.000 15 7 no 0.002 0 0
1 76 TYR QB 69 no 70.0 64.7 1.151 1.779 0.628 10 3 no 0.078 0 0
1 76 TYR QD 53 no 60.0 47.8 3.235 6.768 3.533 13 4 yes 1.343 16 33
1 76 TYR QE 73 no 40.0 4.0 0.404 10.119 9.715 10 5 yes 3.065 19 32
1 77 ILE QG 42 no 100.0 100.0 1.604 1.604 0.001 14 3 no 0.055 0 0
1 78 PHE QB 100 no 100.0 0.0 0.000 0.028 0.028 6 2 no 0.000 0 0
1 78 PHE QD 91 no 100.0 100.0 3.560 3.560 0.000 7 2 no 0.000 0 0
1 79 LEU QB 38 no 100.0 100.0 2.475 2.476 0.000 15 7 no 0.049 0 0
1 79 LEU QD 10 no 100.0 100.0 8.873 8.874 0.001 22 10 no 0.061 0 0
1 80 ASP QB 114 no 100.0 0.0 0.000 0.248 0.248 4 2 no 0.031 0 0
1 81 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QB 33 no 100.0 100.0 1.400 1.400 0.000 16 5 no 0.028 0 0
1 82 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 82 LYS QG 78 no 100.0 100.0 0.114 0.114 0.000 9 2 no 0.027 0 0
1 83 GLY QA 49 no 85.0 100.0 0.907 0.908 0.000 14 8 no 0.049 0 0
1 84 LEU QB 77 no 40.0 100.0 0.093 0.093 0.000 10 6 no 0.000 0 0
1 85 GLU QB 43 no 95.0 100.0 0.161 0.161 0.000 14 4 no 0.000 0 0
1 85 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.031 0 0
1 86 TYR QB 112 no 100.0 100.0 0.035 0.035 0.000 4 1 no 0.012 0 0
1 86 TYR QD 40 no 90.0 88.4 3.325 3.760 0.434 15 8 yes 1.787 2 5
1 86 TYR QE 67 no 90.0 87.2 5.102 5.851 0.749 11 7 yes 1.665 7 9
1 87 PRO QB 57 no 100.0 100.0 3.683 3.684 0.000 13 6 no 0.055 0 0
1 87 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 87 PRO QG 89 no 100.0 99.9 0.520 0.520 0.000 7 1 no 0.064 0 0
1 89 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 90 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 GLU QB 99 no 70.0 100.0 0.154 0.154 0.000 6 2 no 0.000 0 0
1 91 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 PHE QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 PHE QD 94 no 15.0 90.8 0.009 0.010 0.001 6 0 no 0.068 0 0
1 94 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PHE QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 97 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 97 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 97 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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