NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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382148 |
1jas   |
5038 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jas
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 153
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 5.9
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 9.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.615
_Stereo_assign_list.Total_e_high_states 292.395
_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 4 PRO QB 130 no 80.0 100.0 0.026 0.026 0.000 2 0 no 0.000 0 0
1 4 PRO QD 113 no 80.0 98.7 0.472 0.478 0.006 3 0 no 0.144 0 0
1 7 ARG QG 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 ARG QD 129 no 15.0 83.5 0.005 0.006 0.001 2 0 no 0.083 0 0
1 9 LEU QB 89 no 100.0 99.2 1.214 1.223 0.010 4 0 no 0.112 0 0
1 9 LEU QD 16 no 100.0 100.0 3.954 3.955 0.002 16 3 no 0.102 0 0
1 10 MET QB 150 no 75.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 10 MET QG 67 yes 80.0 85.5 0.665 0.778 0.113 5 0 no 0.887 0 4
1 11 ARG QG 48 no 65.0 74.9 0.131 0.175 0.044 6 0 no 0.706 0 6
1 12 ASP QB 73 no 100.0 99.0 0.473 0.478 0.005 5 2 no 0.086 0 0
1 13 PHE QB 66 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.048 0 0
1 14 LYS QG 112 no 95.0 93.9 2.290 2.440 0.150 3 0 yes 1.689 1 1
1 16 LEU QB 42 no 100.0 99.8 1.615 1.618 0.003 7 4 no 0.086 0 0
1 16 LEU QD 2 no 100.0 98.7 13.355 13.531 0.176 32 16 yes 1.220 1 3
1 18 GLU QG 65 no 75.0 63.8 0.126 0.197 0.071 5 0 no 0.673 0 1
1 19 ASP QB 128 no 90.0 51.2 0.004 0.009 0.004 2 0 no 0.163 0 0
1 20 PRO QD 111 no 95.0 100.0 0.082 0.082 0.000 3 0 no 0.000 0 0
1 21 PRO QB 39 no 100.0 100.0 1.286 1.286 0.000 7 2 no 0.065 0 0
1 21 PRO QD 97 no 40.0 100.0 0.011 0.011 0.000 4 3 no 0.000 0 0
1 21 PRO QG 96 no 45.0 77.3 0.004 0.005 0.001 4 2 no 0.085 0 0
1 22 VAL QG 22 no 100.0 100.0 3.645 3.645 0.000 9 2 no 0.000 0 0
1 23 GLY QA 57 no 100.0 98.2 0.011 0.011 0.000 6 6 no 0.452 0 0
1 24 VAL QG 3 no 100.0 99.7 14.744 14.786 0.042 31 11 no 0.152 0 0
1 25 SER QB 95 no 80.0 88.2 1.893 2.146 0.253 4 2 no 0.810 0 2
1 26 GLY QA 26 no 100.0 100.0 0.168 0.168 0.000 8 1 no 0.031 0 0
1 28 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 ASN QB 127 no 40.0 89.7 0.005 0.006 0.001 2 0 no 0.073 0 0
1 33 ILE QG 94 no 45.0 100.0 0.062 0.062 0.000 4 2 no 0.000 0 0
1 34 MET QB 33 no 100.0 99.6 1.238 1.243 0.005 7 0 no 0.086 0 0
1 34 MET QG 110 no 65.0 95.9 0.050 0.052 0.002 3 0 no 0.081 0 0
1 35 GLN QB 126 yes 95.0 99.0 0.275 0.278 0.003 2 0 no 0.079 0 0
1 35 GLN QG 41 no 70.0 40.5 0.007 0.017 0.010 7 4 no 0.104 0 0
1 36 TRP QB 64 no 100.0 100.0 2.231 2.232 0.000 5 0 no 0.059 0 0
1 37 ASN QB 88 no 50.0 77.9 0.042 0.054 0.012 4 0 no 0.723 0 2
1 37 ASN QD 38 no 95.0 98.6 0.326 0.330 0.005 7 2 no 0.077 0 0
1 39 VAL QG 14 no 100.0 99.4 16.636 16.735 0.099 21 5 yes 1.313 1 1
1 40 ILE QG 28 no 100.0 100.0 0.236 0.236 0.000 8 2 no 0.012 0 0
1 41 PHE QB 125 no 55.0 97.8 0.018 0.018 0.000 2 0 no 0.089 0 0
1 43 PRO QB 124 no 100.0 99.5 0.731 0.735 0.004 2 0 no 0.085 0 0
1 43 PRO QD 136 no 25.0 81.1 0.010 0.012 0.002 2 2 no 0.101 0 0
1 43 PRO QG 87 no 100.0 99.8 3.186 3.192 0.006 4 0 no 0.083 0 0
1 47 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 47 PRO QD 46 no 65.0 12.8 0.004 0.028 0.024 6 0 no 0.427 0 0
1 48 PHE QB 63 no 80.0 99.1 0.082 0.083 0.001 5 0 no 0.071 0 0
1 49 GLU QB 32 no 100.0 97.3 0.144 0.148 0.004 7 0 no 0.076 0 0
1 49 GLU QG 62 yes 100.0 99.7 1.702 1.707 0.005 5 0 no 0.085 0 0
1 50 ASP QB 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLY QA 74 no 100.0 99.9 2.315 2.317 0.002 5 3 no 0.083 0 0
1 54 LYS QB 54 no 95.0 97.7 0.288 0.295 0.007 6 3 no 0.072 0 0
1 54 LYS QG 37 no 95.0 94.0 0.070 0.075 0.005 7 2 no 0.499 0 0
1 55 LEU QB 23 no 100.0 97.5 0.044 0.045 0.001 9 5 no 0.646 0 1
1 55 LEU QD 1 no 100.0 99.9 6.642 6.650 0.007 37 9 no 0.124 0 0
1 56 VAL QG 5 no 100.0 99.5 10.691 10.750 0.059 31 17 no 0.510 0 1
1 57 ILE QG 133 no 100.0 99.7 2.479 2.488 0.008 2 1 no 0.094 0 0
1 58 GLU QB 86 no 100.0 99.1 0.067 0.068 0.001 4 0 no 0.063 0 0
1 59 PHE QB 85 no 10.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 61 GLU QG 123 no 85.0 43.7 0.030 0.069 0.039 2 0 no 0.590 0 4
1 63 TYR QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASN QB 84 no 25.0 87.9 0.007 0.008 0.001 4 0 no 0.074 0 0
1 66 LYS QB 109 no 15.0 28.6 0.006 0.023 0.016 3 0 no 0.369 0 0
1 67 PRO QD 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 VAL QG 6 no 100.0 99.9 14.336 14.348 0.012 28 9 no 0.193 0 0
1 71 ARG QB 20 no 100.0 99.2 3.568 3.597 0.028 11 7 no 0.121 0 0
1 71 ARG QD 98 no 30.0 59.1 0.026 0.044 0.018 4 4 no 0.510 0 1
1 71 ARG QG 53 no 80.0 94.8 2.800 2.953 0.152 6 3 yes 1.349 1 2
1 72 PHE QB 61 no 100.0 98.0 0.339 0.346 0.007 5 0 no 0.089 0 0
1 73 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 LEU QD 18 no 100.0 99.9 11.724 11.735 0.011 12 7 no 0.111 0 0
1 75 LYS QB 121 yes 85.0 95.1 0.508 0.534 0.026 2 0 no 0.499 0 0
1 75 LYS QG 25 yes 75.0 79.6 0.620 0.779 0.159 8 0 yes 1.183 1 3
1 76 MET QB 36 no 100.0 99.7 2.060 2.066 0.007 7 2 no 0.102 0 0
1 76 MET QG 60 no 90.0 33.3 0.073 0.220 0.147 5 0 yes 1.555 1 4
1 77 PHE QB 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 HIS QB 116 no 100.0 100.0 0.732 0.732 0.000 3 2 no 0.000 0 0
1 79 PRO QB 108 no 60.0 91.8 0.008 0.009 0.001 3 0 no 0.073 0 0
1 79 PRO QD 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 PRO QG 145 no 50.0 99.2 0.039 0.039 0.000 1 0 no 0.061 0 0
1 80 ASN QB 83 no 85.0 72.2 0.013 0.018 0.005 4 0 no 0.210 0 0
1 80 ASN QD 72 no 60.0 89.5 1.054 1.178 0.124 5 2 yes 1.590 12 12
1 81 VAL QG 15 no 100.0 99.9 11.454 11.463 0.009 20 6 no 0.131 0 0
1 82 TYR QB 82 no 40.0 99.2 0.065 0.065 0.000 4 0 no 0.070 0 0
1 85 GLY QA 115 no 80.0 93.3 0.046 0.050 0.003 3 2 no 0.107 0 0
1 86 SER QB 45 no 65.0 72.5 0.576 0.794 0.218 6 0 yes 1.402 8 18
1 87 ILE QG 31 no 95.0 87.3 0.077 0.088 0.011 7 0 no 0.317 0 0
1 88 CYS QB 81 no 95.0 98.1 0.040 0.040 0.001 4 0 no 0.073 0 0
1 89 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 89 LEU QD 12 no 100.0 99.8 9.555 9.574 0.019 23 8 no 0.125 0 0
1 91 ILE QG 19 no 70.0 83.9 0.306 0.365 0.059 11 4 yes 1.101 1 10
1 92 LEU QB 70 no 95.0 97.0 0.034 0.035 0.001 5 1 no 0.073 0 0
1 92 LEU QD 9 no 100.0 99.9 11.672 11.683 0.011 25 10 no 0.136 0 0
1 94 ASN QB 144 no 20.0 100.0 0.004 0.004 0.000 1 0 no 0.002 0 0
1 95 ARG QB 30 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.032 0 0
1 95 ARG QG 107 no 30.0 63.6 0.016 0.025 0.009 3 0 no 0.405 0 0
1 96 TRP QB 69 no 65.0 97.5 0.918 0.941 0.023 5 1 no 0.257 0 0
1 97 SER QB 80 no 50.0 87.5 0.060 0.069 0.009 4 0 no 0.195 0 0
1 98 PRO QB 106 no 100.0 99.8 1.065 1.066 0.002 3 0 no 0.070 0 0
1 98 PRO QG 143 no 100.0 100.0 1.154 1.154 0.000 1 0 no 0.078 0 0
1 100 TYR QB 105 no 25.0 91.7 0.004 0.004 0.000 3 0 no 0.045 0 0
1 101 ASP QB 104 no 35.0 61.7 0.002 0.004 0.001 3 0 no 0.131 0 0
1 102 VAL QG 8 no 100.0 99.9 18.402 18.422 0.020 26 8 no 0.114 0 0
1 104 SER QB 114 no 55.0 24.5 0.033 0.133 0.100 3 1 no 0.685 0 4
1 105 ILE QG 71 no 70.0 91.1 1.697 1.863 0.166 5 2 no 0.685 0 5
1 106 LEU QB 24 no 45.0 100.0 0.004 0.004 0.000 9 6 no 0.000 0 0
1 106 LEU QD 7 no 100.0 99.7 12.898 12.936 0.038 27 13 no 0.646 0 1
1 108 SER QB 35 no 70.0 100.0 0.039 0.039 0.000 7 2 no 0.000 0 0
1 109 ILE QG 49 no 100.0 99.8 2.600 2.606 0.006 6 1 no 0.087 0 0
1 110 GLN QB 34 no 70.0 93.3 0.011 0.012 0.001 7 1 no 0.090 0 0
1 110 GLN QE 56 no 85.0 97.7 0.829 0.848 0.019 6 5 no 0.452 0 0
1 110 GLN QG 103 no 90.0 73.6 0.035 0.047 0.013 3 0 no 0.351 0 0
1 112 LEU QB 40 no 70.0 65.7 0.408 0.620 0.212 7 3 no 0.876 0 6
1 112 LEU QD 17 no 100.0 99.4 1.939 1.951 0.012 14 3 no 0.138 0 0
1 113 LEU QB 27 no 100.0 99.5 2.888 2.902 0.014 8 2 no 0.101 0 0
1 113 LEU QD 11 no 100.0 99.8 13.769 13.795 0.026 23 4 no 0.130 0 0
1 114 ASP QB 44 no 100.0 98.5 0.190 0.193 0.003 6 0 no 0.095 0 0
1 115 GLU QB 120 no 95.0 16.2 0.000 0.001 0.001 2 0 no 0.093 0 0
1 116 PRO QB 79 no 100.0 98.9 0.026 0.026 0.000 4 0 no 0.328 0 0
1 116 PRO QD 78 no 70.0 63.0 0.009 0.014 0.005 4 0 no 0.093 0 0
1 116 PRO QG 142 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 117 ASN QB 93 no 40.0 98.8 0.288 0.292 0.003 4 2 no 0.000 0 0
1 118 PRO QB 141 no 95.0 100.0 0.114 0.114 0.000 1 0 no 0.000 0 0
1 118 PRO QD 119 no 50.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 119 ASN QB 140 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.002 0 0
1 120 SER QB 153 no 70.0 93.1 0.480 0.516 0.035 1 1 no 0.517 0 1
1 121 PRO QB 102 no 85.0 99.4 0.010 0.011 0.000 3 0 no 0.025 0 0
1 121 PRO QD 132 no 100.0 95.5 0.750 0.785 0.035 2 1 no 0.517 0 1
1 123 ASN QD 118 no 35.0 98.3 0.021 0.021 0.000 2 0 no 0.072 0 0
1 125 GLN QE 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 125 GLN QG 50 no 60.0 93.1 0.054 0.058 0.004 6 2 no 0.112 0 0
1 128 GLN QG 68 yes 100.0 99.9 1.661 1.663 0.002 5 1 no 0.068 0 0
1 129 LEU QB 21 no 100.0 100.0 1.554 1.554 0.000 10 4 no 0.055 0 0
1 129 LEU QD 4 no 100.0 95.3 23.612 24.766 1.155 31 17 yes 1.516 3 3
1 130 TYR QB 77 no 100.0 100.0 0.094 0.094 0.000 4 0 no 0.837 0 2
1 131 GLN QE 131 no 55.0 78.5 0.338 0.431 0.093 2 1 no 0.000 0 0
1 131 GLN QG 76 no 55.0 17.2 0.013 0.079 0.065 4 0 no 0.627 0 4
1 132 GLU QB 92 no 100.0 99.7 2.549 2.556 0.007 4 2 no 0.082 0 0
1 132 GLU QG 90 no 60.0 76.1 0.073 0.096 0.023 4 1 yes 1.105 1 2
1 133 ASN QB 55 yes 85.0 80.4 1.407 1.751 0.343 6 4 no 0.079 0 0
1 133 ASN QD 152 no 15.0 92.8 0.018 0.019 0.001 1 1 no 0.000 0 0
1 136 GLU QG 51 no 85.0 31.4 0.141 0.449 0.308 6 3 yes 1.556 3 3
1 137 TYR QB 59 no 100.0 90.5 0.106 0.117 0.011 5 0 no 0.102 0 0
1 138 GLU QB 101 no 100.0 100.0 0.010 0.010 0.000 3 0 no 0.000 0 0
1 138 GLU QG 138 no 60.0 48.1 0.284 0.591 0.306 1 0 yes 1.593 2 3
1 139 LYS QG 43 no 70.0 0.2 0.000 0.022 0.022 6 0 no 0.435 0 0
1 140 ARG QB 29 no 100.0 99.4 3.381 3.403 0.021 7 0 no 0.111 0 0
1 140 ARG QD 91 no 60.0 42.3 0.009 0.021 0.012 4 2 no 0.278 0 0
1 141 VAL QG 13 no 100.0 99.9 6.946 6.953 0.007 21 2 no 0.131 0 0
1 144 ILE QG 100 yes 95.0 97.4 0.227 0.233 0.006 3 0 no 0.207 0 0
1 145 VAL QG 10 no 100.0 99.9 12.445 12.460 0.015 23 4 no 0.147 0 0
1 146 GLU QB 58 no 95.0 73.9 0.170 0.230 0.060 5 0 no 0.815 0 2
1 146 GLU QG 75 yes 85.0 93.5 2.198 2.351 0.153 4 0 yes 1.451 1 3
1 147 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 GLN QE 137 no 85.0 99.8 1.244 1.247 0.002 1 0 no 0.087 0 0
1 149 TRP QB 99 no 100.0 100.0 0.051 0.051 0.000 3 0 no 0.000 0 0
stop_
save_
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