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 |
|
|
496639 |
2l52   |
17263 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l52
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 9.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 16.151
_Stereo_assign_list.Total_e_high_states 365.560
_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 3 MET QB 70 no 100.0 99.6 2.358 2.368 0.009 19 7 no 0.297 0 0
1 3 MET QG 45 no 100.0 29.6 0.956 3.233 2.276 24 8 yes 1.071 1 43
1 5 GLU QB 65 no 100.0 100.0 2.668 2.669 0.001 20 6 no 0.035 0 0
1 5 GLU QG 86 no 100.0 99.9 2.540 2.543 0.004 15 4 no 0.064 0 0
1 6 VAL QG 1 no 100.0 99.5 37.554 37.742 0.188 68 25 no 0.441 0 0
1 7 LYS QB 37 no 100.0 99.9 2.934 2.937 0.002 25 7 no 0.078 0 0
1 7 LYS QD 131 no 100.0 0.0 0.000 0.008 0.008 4 2 no 0.107 0 0
1 7 LYS QE 132 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 7 LYS QG 42 no 100.0 99.9 3.141 3.145 0.005 24 5 no 0.116 0 0
1 8 VAL QG 6 no 100.0 99.6 38.821 38.981 0.159 42 10 no 0.080 0 0
1 9 LYS QE 130 no 100.0 0.0 0.000 0.008 0.008 4 2 no 0.176 0 0
1 9 LYS QG 44 no 100.0 99.4 0.424 0.426 0.003 24 6 no 0.064 0 0
1 10 LEU QB 38 no 100.0 99.4 1.081 1.087 0.006 25 9 no 0.085 0 0
1 10 LEU QD 43 no 100.0 0.0 0.000 0.253 0.253 24 6 no 0.680 0 7
1 11 PHE QB 27 no 100.0 100.0 6.046 6.047 0.002 28 10 no 0.055 0 0
1 13 ASN QD 73 no 10.0 0.0 0.000 0.474 0.474 18 4 no 0.050 0 0
1 14 LEU QB 77 no 100.0 0.0 0.000 0.004 0.004 18 8 no 0.082 0 0
1 14 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 38 16 no 0.083 0 0
1 15 ARG QB 63 no 100.0 99.9 0.823 0.824 0.001 20 5 no 0.046 0 0
1 15 ARG QD 60 no 100.0 100.0 2.651 2.651 0.000 21 6 no 0.025 0 0
1 15 ARG QG 57 no 100.0 99.7 1.387 1.392 0.005 21 3 no 0.091 0 0
1 16 GLU QB 80 no 100.0 99.3 1.268 1.278 0.010 16 0 no 0.152 0 0
1 16 GLU QG 124 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.095 0 0
1 19 GLY QA 101 no 100.0 99.4 1.034 1.041 0.007 10 0 no 0.098 0 0
1 21 PRO QD 88 no 100.0 100.0 2.186 2.186 0.000 15 5 no 0.015 0 0
1 22 GLU QB 54 no 100.0 99.7 2.797 2.805 0.008 22 11 no 0.176 0 0
1 23 LEU QB 106 no 100.0 100.0 1.049 1.049 0.000 9 2 no 0.003 0 0
1 23 LEU QD 98 no 100.0 0.0 0.000 0.074 0.074 12 4 no 0.456 0 0
1 24 PRO QB 116 no 100.0 99.7 1.164 1.168 0.003 7 0 no 0.072 0 0
1 24 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QB 28 no 100.0 100.0 5.847 5.847 0.001 28 15 no 0.058 0 0
1 25 LEU QD 3 no 100.0 95.0 19.486 20.514 1.027 53 20 yes 0.760 0 28
1 26 SER QB 9 no 100.0 96.2 6.072 6.310 0.238 41 24 no 0.688 0 4
1 27 GLY QA 7 no 100.0 79.6 4.673 5.868 1.195 42 20 yes 1.103 9 32
1 28 GLU QB 66 no 100.0 82.5 2.002 2.425 0.424 20 7 yes 0.921 0 12
1 28 GLU QG 95 no 100.0 0.0 0.000 0.388 0.388 14 6 no 0.096 0 0
1 29 LYS QB 24 no 100.0 100.0 1.328 1.328 0.000 28 4 no 0.046 0 0
1 29 LYS QD 48 no 100.0 99.6 2.385 2.394 0.009 23 6 no 0.121 0 0
1 29 LYS QG 25 no 100.0 99.6 0.797 0.800 0.003 28 5 no 0.078 0 0
1 30 VAL QG 2 no 100.0 98.8 49.087 49.691 0.603 62 12 yes 0.830 0 26
1 31 ILE QG 33 no 100.0 74.7 1.654 2.216 0.561 26 7 yes 0.872 0 21
1 32 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.023 0 0
1 33 VAL QG 4 no 100.0 99.6 24.424 24.528 0.104 50 21 no 0.459 0 0
1 34 LEU QB 22 no 100.0 100.0 1.804 1.805 0.001 29 8 no 0.053 0 0
1 34 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.040 0 0
1 35 LEU QB 74 no 100.0 99.6 4.184 4.202 0.017 18 5 no 0.127 0 0
1 35 LEU QD 68 no 100.0 0.0 0.000 0.001 0.001 20 10 no 0.079 0 0
1 36 SER QB 35 no 80.0 0.0 0.000 0.026 0.026 26 12 no 0.136 0 0
1 37 LEU QB 26 no 100.0 94.2 1.564 1.661 0.097 28 8 no 0.047 0 0
1 37 LEU QD 11 no 95.0 91.2 7.233 7.931 0.698 40 12 yes 1.467 5 14
1 39 ASP QB 46 no 100.0 99.4 5.144 5.173 0.029 24 9 no 0.173 0 0
1 40 LYS QB 92 no 100.0 98.8 5.172 5.235 0.063 14 3 no 0.098 0 0
1 40 LYS QG 59 no 100.0 99.3 1.845 1.859 0.014 21 4 no 0.190 0 0
1 41 TYR QB 8 no 100.0 98.9 3.715 3.755 0.040 41 16 no 0.801 0 1
1 42 PRO QB 115 no 100.0 99.7 2.300 2.307 0.007 7 0 no 0.091 0 0
1 42 PRO QD 69 no 100.0 100.0 2.006 2.006 0.000 19 4 no 0.012 0 0
1 44 LEU QB 18 no 100.0 93.2 0.254 0.273 0.019 32 13 no 0.218 0 0
1 44 LEU QD 53 no 100.0 0.0 0.000 0.027 0.027 22 8 no 0.298 0 0
1 45 LYS QB 97 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.068 0 0
1 45 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QE 94 no 100.0 0.0 0.000 0.086 0.086 14 4 no 0.759 0 2
1 45 LYS QG 56 no 100.0 98.5 0.239 0.242 0.004 21 3 no 0.079 0 0
1 46 TYR QB 72 no 100.0 100.0 2.962 2.962 0.000 18 2 no 0.044 0 0
1 47 VAL QG 30 no 90.0 0.0 0.000 1.310 1.310 26 6 yes 1.619 4 32
1 48 ILE QG 83 no 100.0 99.5 0.774 0.778 0.004 15 0 no 0.093 0 0
1 49 PHE QB 14 no 100.0 100.0 1.086 1.087 0.000 37 11 no 0.041 0 0
1 50 GLU QB 36 no 100.0 99.9 6.400 6.405 0.005 25 3 no 0.089 0 0
1 51 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 51 LYS QG 103 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.044 0 0
1 52 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 54 GLU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 126 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 55 LYS QB 123 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 55 LYS QG 122 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.117 0 0
1 56 SER QB 81 no 95.0 0.0 0.000 0.011 0.011 16 4 no 0.204 0 0
1 57 GLU QB 109 no 100.0 0.0 0.000 0.029 0.029 8 0 no 0.195 0 0
1 57 GLU QG 121 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.117 0 0
1 58 ILE QG 104 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.104 0 0
1 59 LEU QB 32 no 100.0 99.9 3.866 3.868 0.002 26 7 no 0.071 0 0
1 59 LEU QD 47 no 5.0 0.0 0.000 0.152 0.152 24 12 no 0.759 0 2
1 60 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.030 0 0
1 61 LEU QB 50 no 100.0 99.4 0.763 0.768 0.005 22 6 no 0.119 0 0
1 61 LEU QD 29 no 90.0 0.0 0.000 0.897 0.897 26 6 yes 1.488 5 17
1 62 CYS QB 10 no 100.0 99.5 3.967 3.985 0.018 40 8 no 0.293 0 0
1 64 SER QB 114 no 0.0 0.0 0.000 0.007 0.007 8 6 no 0.111 0 0
1 65 ILE QG 41 no 100.0 100.0 1.809 1.809 0.000 24 5 no 0.047 0 0
1 66 ASN QB 23 no 100.0 96.9 4.938 5.097 0.160 29 15 no 0.182 0 0
1 66 ASN QD 52 no 100.0 88.2 1.955 2.217 0.262 22 8 no 0.640 0 4
1 67 ILE QG 89 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.053 0 0
1 68 LEU QB 39 no 100.0 99.8 1.275 1.277 0.002 25 10 no 0.108 0 0
1 68 LEU QD 17 no 15.0 0.0 0.000 0.340 0.340 34 18 yes 1.090 1 5
1 69 ILE QG 90 no 100.0 100.0 2.236 2.237 0.001 14 1 no 0.087 0 0
1 70 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.039 0 0
1 71 GLY QA 82 no 100.0 100.0 1.293 1.294 0.001 16 6 no 0.064 0 0
1 72 ASN QB 93 no 100.0 0.0 0.000 0.059 0.059 14 4 no 0.763 0 2
1 72 ASN QD 113 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 73 ASN QB 55 no 100.0 99.7 4.423 4.436 0.013 21 2 no 0.135 0 0
1 73 ASN QD 21 no 100.0 87.7 0.282 0.321 0.039 30 11 no 0.082 0 0
1 74 ILE QG 58 no 100.0 100.0 1.391 1.391 0.000 21 4 no 0.009 0 0
1 75 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 75 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 76 HIS QB 85 no 100.0 98.8 0.773 0.782 0.009 15 3 no 0.096 0 0
1 77 LEU QB 112 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.080 0 0
1 77 LEU QD 34 no 0.0 0.0 0.000 0.111 0.111 26 10 no 0.763 0 2
1 78 GLU QB 49 no 100.0 99.9 3.883 3.885 0.002 22 5 no 0.074 0 0
1 78 GLU QG 71 no 100.0 99.5 3.166 3.180 0.015 18 2 no 0.163 0 0
1 79 GLY QA 31 no 100.0 100.0 5.800 5.803 0.003 26 7 no 0.056 0 0
1 80 LEU QB 79 no 100.0 100.0 3.457 3.458 0.001 17 6 no 0.052 0 0
1 80 LEU QD 19 no 90.0 0.0 0.000 0.742 0.742 30 8 yes 1.018 3 20
1 81 GLU QB 99 no 100.0 100.0 0.848 0.848 0.000 12 5 no 0.000 0 0
1 81 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 83 LEU QB 87 no 100.0 99.3 3.488 3.511 0.023 15 5 no 0.167 0 0
1 83 LEU QD 78 no 0.0 0.0 0.000 0.389 0.389 18 10 yes 0.919 0 16
1 84 LEU QB 62 no 100.0 99.7 0.973 0.976 0.003 21 9 no 0.138 0 0
1 84 LEU QD 20 no 95.0 0.0 0.000 2.038 2.038 30 10 yes 1.432 12 46
1 85 LYS QB 84 no 100.0 99.8 1.401 1.404 0.002 15 2 no 0.080 0 0
1 85 LYS QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 85 LYS QG 96 no 100.0 0.0 0.000 0.021 0.021 12 0 no 0.234 0 0
1 86 ASP QB 67 no 0.0 0.0 0.000 0.046 0.046 20 8 no 0.237 0 0
1 87 SER QB 125 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.120 0 0
1 88 ASP QB 16 no 100.0 99.5 1.858 1.868 0.010 35 11 no 0.144 0 0
1 89 GLU QB 108 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.069 0 0
1 89 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 90 ILE QG 51 no 100.0 98.8 0.465 0.471 0.006 22 8 no 0.182 0 0
1 91 GLY QA 15 no 100.0 100.0 1.882 1.882 0.000 35 7 no 0.068 0 0
1 92 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 93 LEU QB 40 no 100.0 99.8 2.060 2.063 0.003 25 16 no 0.078 0 0
1 93 LEU QD 5 no 100.0 97.8 8.288 8.471 0.183 48 24 no 0.831 0 2
1 94 PRO QB 76 no 100.0 100.0 0.501 0.501 0.000 18 7 no 0.011 0 0
1 94 PRO QD 12 no 100.0 98.8 0.773 0.782 0.010 40 16 no 0.134 0 0
1 95 PRO QB 105 no 100.0 100.0 1.973 1.973 0.000 10 5 no 0.023 0 0
1 95 PRO QD 61 no 100.0 99.9 2.302 2.303 0.001 21 8 no 0.083 0 0
1 95 PRO QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
stop_
save_
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