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 |
|
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381491 |
1j2o   |
5100 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j2o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 8.9
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 13.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 8.439
_Stereo_assign_list.Total_e_high_states 82.036
_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 LEU QB 52 no 60.0 41.6 0.025 0.059 0.035 10 1 no 0.519 0 2
1 3 LEU QD 132 yes 100.0 100.0 0.264 0.264 0.000 2 1 no 0.000 0 0
1 4 LEU QB 12 no 100.0 68.5 0.090 0.131 0.041 17 3 yes 1.091 1 3
1 4 LEU QD 102 no 85.0 86.5 4.829 5.583 0.754 5 2 yes 2.295 6 7
1 6 CYS QB 22 no 100.0 95.7 0.049 0.051 0.002 15 3 no 0.706 0 1
1 7 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 8 GLY QA 37 no 100.0 100.0 0.001 0.001 0.000 12 0 no 0.161 0 0
1 9 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 GLN QB 98 yes 100.0 97.6 0.811 0.831 0.020 5 0 no 0.352 0 0
1 10 GLN QE 146 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 GLN QG 124 no 55.0 90.0 0.037 0.042 0.004 3 1 no 0.196 0 0
1 11 GLN QB 36 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.069 0 0
1 11 GLN QG 97 no 95.0 83.3 0.054 0.065 0.011 5 0 no 0.621 0 1
1 12 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 12 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 13 ILE QG 11 no 100.0 1.9 0.001 0.074 0.072 17 2 no 0.365 0 0
1 14 GLY QA 68 no 100.0 61.3 0.004 0.006 0.002 8 2 no 0.204 0 0
1 15 ASP QB 24 yes 100.0 97.0 0.206 0.212 0.006 14 0 no 0.137 0 0
1 16 ARG QB 3 no 100.0 89.9 0.013 0.015 0.001 20 0 no 0.185 0 0
1 16 ARG QD 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 ARG QG 139 yes 95.0 99.5 0.102 0.102 0.001 1 0 no 0.090 0 0
1 17 TYR QB 29 no 50.0 99.7 0.023 0.023 0.000 13 0 no 0.037 0 0
1 18 PHE QB 35 no 100.0 98.6 0.582 0.590 0.008 12 0 no 0.248 0 0
1 19 LEU QB 13 no 70.0 98.7 0.178 0.181 0.002 17 5 no 0.890 0 5
1 19 LEU QD 25 yes 90.0 92.2 9.657 10.478 0.821 14 6 yes 2.031 7 8
1 20 LYS QB 50 no 85.0 88.7 1.454 1.639 0.185 10 0 yes 1.015 1 3
1 20 LYS QD 49 yes 85.0 86.4 0.269 0.311 0.042 10 0 no 0.709 0 2
1 20 LYS QG 51 no 0.0 0.0 0.000 0.027 0.027 10 1 no 0.223 0 0
1 22 ILE QG 21 yes 95.0 52.4 0.134 0.255 0.121 15 3 no 0.865 0 3
1 23 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLN QB 83 no 100.0 99.5 0.054 0.054 0.000 6 0 no 0.459 0 0
1 24 GLN QE 40 no 20.0 6.5 0.002 0.027 0.025 12 4 no 0.303 0 0
1 24 GLN QG 16 no 100.0 0.0 0.000 0.004 0.004 16 4 no 0.111 0 0
1 25 TYR QB 7 no 100.0 93.0 0.002 0.003 0.000 18 0 no 0.105 0 0
1 26 TRP QB 15 no 100.0 83.8 0.010 0.012 0.002 16 4 no 0.289 0 0
1 27 HIS QB 8 no 100.0 84.6 1.682 1.988 0.306 18 4 yes 0.694 0 10
1 28 GLU QB 30 no 20.0 80.3 0.109 0.136 0.027 13 1 no 0.243 0 0
1 29 ASP QB 64 no 100.0 99.9 0.009 0.009 0.000 8 0 no 0.312 0 0
1 30 CYS QB 1 no 100.0 97.2 1.928 1.983 0.055 24 5 no 0.326 0 0
1 31 LEU QB 46 no 65.0 20.3 0.003 0.016 0.013 11 4 no 0.489 0 0
1 31 LEU QD 73 no 80.0 70.7 2.436 3.446 1.010 7 0 yes 1.910 9 11
1 32 SER QB 20 no 95.0 35.3 0.009 0.025 0.016 15 3 no 0.393 0 0
1 33 CYS QB 4 yes 80.0 88.7 0.404 0.456 0.051 19 2 no 0.443 0 0
1 34 ASP QB 44 no 100.0 98.7 0.400 0.405 0.005 11 1 no 0.133 0 0
1 35 LEU QB 14 no 100.0 99.7 1.400 1.404 0.004 16 3 no 0.158 0 0
1 35 LEU QD 115 no 100.0 99.7 10.635 10.667 0.032 4 2 no 0.453 0 0
1 36 CYS QB 39 no 100.0 94.2 1.575 1.672 0.097 12 1 no 0.778 0 4
1 37 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 38 CYS QB 63 no 100.0 1.8 0.000 0.018 0.017 8 0 no 0.224 0 0
1 39 ARG QB 67 no 65.0 84.1 0.015 0.018 0.003 8 2 no 0.225 0 0
1 39 ARG QD 87 no 80.0 45.2 0.048 0.105 0.058 6 3 no 0.422 0 0
1 39 ARG QG 134 no 70.0 11.3 0.004 0.032 0.028 2 2 no 0.515 0 1
1 40 LEU QB 125 no 95.0 76.3 0.512 0.671 0.159 3 2 no 0.889 0 4
1 40 LEU QD 77 no 80.0 83.2 2.240 2.692 0.452 7 5 yes 1.602 3 11
1 41 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 ARG QB 96 no 100.0 0.0 0.000 0.008 0.008 5 0 no 0.295 0 0
1 46 ARG QD 130 no 20.0 94.9 0.003 0.004 0.000 2 0 no 0.043 0 0
1 46 ARG QG 62 no 80.0 14.3 0.000 0.001 0.001 8 0 no 0.113 0 0
1 47 LEU QD 103 no 35.0 58.3 0.231 0.396 0.165 5 4 no 0.976 0 4
1 48 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 TYR QB 6 no 100.0 99.3 4.205 4.236 0.031 18 0 no 0.444 0 0
1 50 LYS QB 19 no 55.0 15.5 0.015 0.094 0.079 15 3 yes 1.347 1 1
1 50 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LYS QG 38 no 75.0 7.0 0.005 0.068 0.063 12 1 no 0.513 0 2
1 51 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 51 LEU QD 110 no 70.0 99.3 0.818 0.824 0.006 4 0 yes 1.076 3 21
1 52 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 53 ARG QB 129 no 25.0 18.5 0.001 0.006 0.005 2 0 no 0.191 0 0
1 53 ARG QG 43 no 80.0 38.9 0.025 0.064 0.039 11 1 no 0.330 0 0
1 54 LYS QB 32 no 80.0 65.9 0.058 0.088 0.030 13 2 yes 1.268 1 1
1 54 LYS QD 59 no 100.0 100.0 0.000 0.000 0.000 9 6 no 0.014 0 0
1 54 LYS QE 58 no 100.0 0.8 0.000 0.001 0.001 9 5 no 0.102 0 0
1 54 LYS QG 86 no 20.0 15.4 0.004 0.024 0.020 6 2 no 0.260 0 0
1 55 LEU QB 95 no 100.0 99.4 1.400 1.408 0.009 5 0 no 0.273 0 0
1 55 LEU QD 45 no 100.0 99.8 7.775 7.792 0.016 11 3 no 0.475 0 0
1 56 CYS QB 9 no 85.0 96.6 0.016 0.016 0.001 17 0 no 0.251 0 0
1 57 ARG QB 66 no 100.0 99.7 0.778 0.780 0.002 8 1 no 0.190 0 0
1 57 ARG QG 17 no 85.0 73.8 0.076 0.103 0.027 15 2 yes 1.169 1 2
1 58 ARG QB 31 no 50.0 100.0 0.021 0.021 0.000 13 2 no 0.000 0 0
1 58 ARG QD 101 no 80.0 52.0 0.338 0.650 0.312 5 2 yes 1.219 1 5
1 58 ARG QG 94 no 70.0 11.5 0.052 0.449 0.397 5 0 yes 1.023 1 14
1 59 ASP QB 5 no 25.0 0.8 0.000 0.039 0.039 19 4 no 0.453 0 0
1 60 TYR QB 123 no 65.0 100.0 0.241 0.241 0.000 3 1 no 0.000 0 0
1 61 LEU QB 42 no 100.0 99.8 2.834 2.840 0.005 11 1 no 0.137 0 0
1 62 ARG QB 18 no 70.0 41.8 0.014 0.032 0.019 15 3 no 0.324 0 0
1 62 ARG QD 144 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 63 LEU QD 121 yes 80.0 94.9 0.386 0.407 0.021 3 0 no 0.412 0 0
1 64 GLY QA 28 no 100.0 0.0 0.000 0.002 0.002 13 0 no 0.119 0 0
1 65 GLY QA 27 yes 75.0 47.8 0.202 0.422 0.220 13 0 yes 1.799 1 3
1 66 SER QB 80 no 90.0 71.5 0.001 0.001 0.000 6 0 no 0.145 0 0
1 68 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 HIS QB 92 no 55.0 26.7 0.007 0.026 0.019 5 0 no 0.358 0 0
1 70 MET QB 119 no 95.0 89.6 0.564 0.629 0.066 3 0 no 0.974 0 2
1 70 MET QG 122 no 100.0 0.0 0.000 0.002 0.002 3 1 no 0.129 0 0
1 72 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ASP QB 91 no 100.0 0.0 0.000 0.004 0.004 5 0 no 0.299 0 0
1 77 MET QB 108 no 100.0 100.0 0.076 0.076 0.000 4 0 no 0.000 0 0
1 77 MET QG 100 no 100.0 59.3 0.028 0.047 0.019 5 1 no 0.205 0 0
1 78 VAL QG 138 no 50.0 46.4 0.047 0.101 0.054 1 0 no 0.683 0 3
1 79 VAL QG 137 no 65.0 53.0 0.059 0.111 0.052 1 0 no 0.540 0 2
1 81 GLU QB 99 no 5.0 100.0 0.002 0.002 0.000 5 1 no 0.000 0 0
1 81 GLU QG 143 no 95.0 36.7 0.002 0.007 0.004 1 1 no 0.300 0 0
1 82 PRO QB 70 no 0.0 0.0 0.000 0.006 0.006 8 4 no 0.166 0 0
1 82 PRO QD 53 no 90.0 98.8 0.006 0.007 0.000 10 7 no 0.300 0 0
1 82 PRO QG 142 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 84 LEU QB 75 no 85.0 10.7 0.010 0.095 0.085 7 3 no 0.177 0 0
1 84 LEU QD 114 no 85.0 85.7 1.033 1.205 0.173 4 2 yes 1.203 1 4
1 85 MET QB 72 no 100.0 0.0 0.000 0.003 0.003 7 0 no 0.155 0 0
1 85 MET QG 107 no 85.0 37.1 0.005 0.014 0.009 4 0 no 0.356 0 0
1 86 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLU QB 71 no 100.0 95.3 0.289 0.304 0.014 7 0 no 0.396 0 0
1 88 GLU QG 79 no 65.0 60.2 0.053 0.087 0.035 6 0 no 0.272 0 0
1 89 PHE QB 34 no 20.0 8.4 0.002 0.021 0.020 12 0 no 0.339 0 0
1 91 ASP QB 23 no 100.0 92.6 0.315 0.340 0.025 14 0 no 0.376 0 0
1 93 ASP QB 105 no 25.0 87.4 0.005 0.005 0.001 4 0 no 0.081 0 0
1 95 ARG QB 74 no 40.0 73.0 0.009 0.013 0.003 7 2 no 0.237 0 0
1 95 ARG QD 69 no 65.0 41.6 0.182 0.438 0.256 8 4 yes 1.386 4 10
1 95 ARG QG 90 no 50.0 1.1 0.011 1.027 1.015 5 0 yes 2.385 6 7
1 95 ARG QH1 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 96 LEU QB 85 no 30.0 43.9 0.070 0.160 0.090 6 1 yes 1.330 1 1
1 96 LEU QD 141 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 97 ILE QG 136 yes 80.0 93.0 0.324 0.348 0.024 1 0 no 0.491 0 0
1 99 ARG QB 113 no 90.0 68.7 0.037 0.054 0.017 4 1 no 0.515 0 1
1 99 ARG QD 131 no 60.0 98.9 1.194 1.207 0.014 2 1 no 0.501 0 1
1 99 ARG QG 118 yes 90.0 76.6 0.404 0.527 0.124 3 0 yes 1.197 1 2
1 99 ARG QH2 128 no 85.0 99.9 0.693 0.694 0.001 2 0 no 0.075 0 0
1 100 LEU QB 10 no 100.0 98.4 2.444 2.484 0.040 17 1 no 0.260 0 0
1 100 LEU QD 84 no 100.0 98.7 2.415 2.447 0.032 6 1 no 0.550 0 1
1 101 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 101 GLU QG 89 yes 75.0 93.3 0.751 0.805 0.054 5 0 no 0.500 0 1
1 102 ASN QB 2 no 60.0 45.6 0.031 0.068 0.037 21 8 no 0.403 0 0
1 102 ASN QD 26 no 5.0 69.1 0.080 0.116 0.036 14 10 no 0.403 0 0
1 104 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 GLN QE 127 no 45.0 100.0 0.010 0.010 0.000 2 0 no 0.000 0 0
1 104 GLN QG 104 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 105 PHE QB 61 no 0.0 0.0 0.000 0.008 0.008 8 0 no 0.256 0 0
1 106 ASP QB 33 no 100.0 28.8 0.007 0.023 0.017 12 0 no 0.200 0 0
1 109 ASN QB 57 no 95.0 29.8 0.007 0.023 0.016 9 3 no 0.384 0 0
1 109 ASN QD 126 no 100.0 97.9 0.654 0.668 0.014 3 3 no 0.326 0 0
1 110 GLY QA 135 no 95.0 95.6 0.014 0.015 0.001 1 0 no 0.263 0 0
1 111 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 112 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 113 ASP QB 116 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.146 0 0
1 114 GLU QB 88 no 100.0 0.0 0.000 0.002 0.002 5 0 no 0.107 0 0
stop_
save_
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