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 |
|
|
539396 |
2lqh   |
18314 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqh
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 7
_Stereo_assign_list.Deassign_percentage 5.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 28.504
_Stereo_assign_list.Total_e_high_states 341.340
_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 2 VAL QG 98 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.120 0 0
1 4 LYS QB 38 no 100.0 99.7 0.966 0.970 0.003 15 0 no 0.118 0 0
1 4 LYS QD 81 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.122 0 0
1 4 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 5 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 6 TRP QB 49 no 100.0 99.9 1.062 1.063 0.001 14 2 no 0.102 0 0
1 7 HIS QB 135 no 95.0 100.0 0.938 0.938 0.000 1 0 no 0.000 0 0
1 8 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 9 HIS QB 56 no 100.0 99.7 0.562 0.563 0.001 13 4 no 0.058 0 0
1 10 VAL QG 3 no 50.0 0.2 0.009 3.473 3.464 31 16 yes 2.251 10 15
1 12 GLN QB 61 no 100.0 99.9 0.533 0.534 0.001 12 1 no 0.071 0 0
1 12 GLN QE 74 no 100.0 99.8 1.804 1.808 0.004 9 1 no 0.105 0 0
1 13 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 21 no 100.0 99.7 0.786 0.788 0.002 21 4 no 0.066 0 0
1 14 LEU QD 8 no 100.0 99.6 6.705 6.731 0.026 26 12 no 0.164 0 0
1 15 ARG QB 52 no 100.0 99.8 2.770 2.774 0.004 14 4 no 0.081 0 0
1 15 ARG QD 69 yes 100.0 36.3 0.255 0.703 0.447 11 3 yes 2.283 2 3
1 16 SER QB 68 no 100.0 0.0 0.000 0.003 0.003 11 2 no 0.076 0 0
1 17 HIS QB 19 no 100.0 100.0 4.848 4.850 0.002 22 6 no 0.072 0 0
1 18 LEU QB 20 no 100.0 100.0 2.794 2.794 0.001 22 9 no 0.074 0 0
1 18 LEU QD 5 no 100.0 89.7 5.636 6.284 0.648 29 13 no 0.201 0 0
1 19 VAL QG 2 no 100.0 99.9 18.092 18.102 0.011 52 16 no 0.112 0 0
1 20 HIS QB 48 no 100.0 100.0 2.252 2.252 0.000 14 2 no 0.025 0 0
1 21 LYS QB 44 no 100.0 100.0 1.223 1.224 0.001 14 0 no 0.072 0 0
1 21 LYS QD 134 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.109 0 0
1 21 LYS QG 40 no 100.0 99.2 1.372 1.384 0.012 15 2 no 0.120 0 0
1 22 LEU QB 24 no 100.0 100.0 1.207 1.207 0.000 20 4 no 0.000 0 0
1 22 LEU QD 11 no 100.0 0.0 0.000 0.011 0.011 25 10 no 0.127 0 0
1 23 VAL QG 31 no 95.0 39.8 0.003 0.007 0.004 17 2 no 0.131 0 0
1 24 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 24 GLN QG 101 no 100.0 99.8 1.842 1.846 0.004 5 1 no 0.110 0 0
1 27 PHE QB 9 no 100.0 98.3 0.829 0.843 0.014 25 8 no 0.136 0 0
1 28 PRO QB 96 no 100.0 99.5 0.899 0.903 0.004 6 0 no 0.175 0 0
1 28 PRO QG 102 no 100.0 99.2 1.210 1.219 0.009 5 2 no 0.136 0 0
1 30 PRO QB 114 no 100.0 99.9 0.204 0.205 0.000 4 0 no 0.043 0 0
1 30 PRO QG 63 no 100.0 99.9 1.202 1.203 0.001 12 2 no 0.048 0 0
1 31 ASP QB 47 no 0.0 0.0 0.000 0.000 0.000 14 2 no 0.047 0 0
1 32 PRO QB 70 no 100.0 99.5 1.170 1.176 0.006 10 1 no 0.108 0 0
1 32 PRO QG 79 no 100.0 100.0 3.386 3.387 0.000 8 0 no 0.045 0 0
1 35 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.071 0 0
1 35 LEU QD 42 no 100.0 85.2 0.002 0.003 0.000 15 5 no 0.075 0 0
1 36 LYS QB 95 no 100.0 100.0 0.568 0.568 0.000 6 0 no 0.040 0 0
1 36 LYS QG 60 no 100.0 99.8 0.697 0.698 0.001 12 1 no 0.112 0 0
1 40 MET QB 45 no 100.0 99.9 1.932 1.933 0.001 14 1 no 0.083 0 0
1 40 MET QG 18 no 100.0 99.9 4.852 4.856 0.004 22 5 no 0.189 0 0
1 41 GLU QG 94 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.179 0 0
1 42 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 ASN QD 51 no 100.0 100.0 2.080 2.081 0.001 14 3 no 0.064 0 0
1 43 LEU QB 6 no 100.0 99.9 1.107 1.108 0.001 27 7 no 0.049 0 0
1 43 LEU QD 33 no 100.0 99.9 7.015 7.023 0.008 17 7 no 0.145 0 0
1 44 VAL QG 43 no 95.0 99.6 0.146 0.146 0.001 15 9 no 0.071 0 0
1 46 TYR QB 77 no 100.0 100.0 1.338 1.338 0.000 9 4 no 0.046 0 0
1 46 TYR QD 50 yes 90.0 91.3 8.217 8.996 0.779 14 3 yes 1.420 8 14
1 46 TYR QE 72 no 90.0 78.5 0.054 0.068 0.015 10 3 no 0.319 0 0
1 48 LYS QD 62 no 100.0 100.0 7.773 7.776 0.003 12 2 no 0.101 0 0
1 48 LYS QE 36 no 100.0 100.0 1.732 1.732 0.000 16 6 no 0.048 0 0
1 48 LYS QG 30 no 100.0 100.0 1.091 1.091 0.000 18 9 no 0.071 0 0
1 49 LYS QB 46 no 100.0 97.7 2.104 2.154 0.050 14 2 no 0.264 0 0
1 49 LYS QD 66 no 100.0 100.0 2.471 2.472 0.000 12 6 no 0.046 0 0
1 49 LYS QG 39 no 100.0 99.8 2.834 2.840 0.006 15 1 no 0.117 0 0
1 50 VAL QG 16 no 100.0 97.3 5.684 5.843 0.159 23 9 no 0.205 0 0
1 51 GLU QB 29 no 100.0 100.0 1.587 1.587 0.000 18 8 no 0.041 0 0
1 51 GLU QG 73 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.112 0 0
1 52 GLY QA 65 no 100.0 100.0 1.324 1.324 0.001 12 6 no 0.057 0 0
1 53 ASP QB 17 no 100.0 99.9 3.135 3.139 0.003 22 5 no 0.187 0 0
1 54 MET QB 22 no 100.0 98.9 1.161 1.174 0.012 21 5 no 0.187 0 0
1 54 MET QG 4 no 100.0 99.8 4.096 4.104 0.008 29 12 no 0.194 0 0
1 55 TYR QB 37 no 100.0 99.1 0.823 0.831 0.008 16 7 no 0.230 0 0
1 55 TYR QD 88 no 85.0 81.4 5.633 6.920 1.287 8 3 yes 1.622 6 10
1 55 TYR QE 76 no 85.0 78.6 13.028 16.578 3.549 9 4 yes 3.938 8 13
1 56 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 56 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.044 0 0
1 57 SER QB 55 no 100.0 99.7 2.138 2.145 0.007 13 3 no 0.116 0 0
1 59 ASN QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 61 ARG QB 28 no 100.0 95.1 0.401 0.422 0.021 18 5 no 0.328 0 0
1 61 ARG QD 59 no 0.0 0.0 0.000 3.426 3.426 13 13 no 0.190 0 0
1 61 ARG QG 14 no 100.0 77.7 10.025 12.898 2.873 23 5 no 0.174 0 0
1 63 GLU QG 13 no 100.0 99.7 1.645 1.651 0.006 24 4 no 0.111 0 0
1 64 TYR QB 25 no 100.0 100.0 0.660 0.660 0.000 19 1 no 0.013 0 0
1 64 TYR QD 27 yes 90.0 88.5 48.750 55.062 6.311 19 7 yes 4.183 14 21
1 65 TYR QB 23 yes 75.0 6.7 0.362 5.397 5.035 20 3 yes 1.843 4 13
1 65 TYR QD 87 yes 100.0 99.6 5.182 5.202 0.020 8 3 no 0.281 0 0
1 65 TYR QE 92 yes 100.0 99.6 10.463 10.504 0.041 7 3 no 0.210 0 0
1 66 HIS QB 117 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.103 0 0
1 67 LEU QB 75 no 100.0 100.0 1.132 1.132 0.001 9 4 no 0.057 0 0
1 67 LEU QD 7 no 100.0 98.3 0.295 0.300 0.005 27 11 no 0.096 0 0
1 68 LEU QB 10 no 100.0 99.8 1.906 1.910 0.004 25 9 no 0.084 0 0
1 68 LEU QD 1 no 100.0 99.9 19.975 19.986 0.011 54 22 no 0.134 0 0
1 70 GLU QG 64 no 100.0 99.8 2.548 2.553 0.005 12 3 no 0.155 0 0
1 71 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 73 TYR QB 32 no 100.0 98.9 0.301 0.304 0.003 17 5 no 0.155 0 0
1 73 TYR QD 71 no 100.0 100.0 19.375 19.377 0.002 10 2 no 0.080 0 0
1 73 TYR QE 122 no 5.0 99.5 0.370 0.371 0.002 3 2 no 0.111 0 0
1 74 LYS QB 54 no 100.0 100.0 0.630 0.630 0.000 13 2 no 0.022 0 0
1 74 LYS QG 26 no 100.0 98.2 0.240 0.244 0.004 19 3 no 0.119 0 0
1 76 GLN QB 15 no 100.0 99.8 5.509 5.518 0.009 23 7 no 0.105 0 0
1 76 GLN QE 53 no 100.0 100.0 0.435 0.435 0.000 13 2 no 0.000 0 0
1 76 GLN QG 12 no 100.0 99.4 1.070 1.077 0.007 24 2 no 0.090 0 0
1 77 LYS QB 57 no 100.0 100.0 1.099 1.099 0.000 13 5 no 0.037 0 0
1 77 LYS QD 89 no 100.0 99.7 4.577 4.593 0.015 8 4 no 0.121 0 0
1 77 LYS QE 118 no 100.0 0.0 0.000 0.005 0.005 4 4 no 0.111 0 0
1 77 LYS QG 34 no 100.0 99.9 2.397 2.400 0.002 16 5 no 0.079 0 0
1 78 GLU QB 41 no 100.0 99.6 4.839 4.859 0.021 15 5 no 0.186 0 0
1 78 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 79 LEU QB 58 no 100.0 100.0 2.171 2.171 0.000 13 6 no 0.013 0 0
1 79 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 80 GLU QG 110 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.123 0 0
1 81 GLU QG 83 no 65.0 99.6 0.034 0.035 0.000 8 1 no 0.044 0 0
1 82 LYS QG 67 no 100.0 99.8 1.550 1.554 0.003 11 2 no 0.092 0 0
1 83 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 86 ARG QB 82 no 100.0 100.0 1.766 1.767 0.001 8 1 no 0.061 0 0
1 86 ARG QG 90 no 80.0 98.3 0.109 0.111 0.002 7 1 no 0.093 0 0
1 87 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
2 6 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.083 0 0
2 9 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 LEU QD 86 no 100.0 100.0 3.640 3.641 0.001 8 3 no 0.067 0 0
2 12 GLN QB 133 no 80.0 99.2 0.516 0.521 0.004 1 0 no 0.119 0 0
2 14 LEU QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 LEU QB 84 no 100.0 99.5 1.696 1.706 0.009 8 2 no 0.152 0 0
2 15 LEU QD 116 no 100.0 99.4 3.474 3.494 0.019 4 1 no 0.281 0 0
2 20 LEU QB 105 no 100.0 100.0 1.448 1.448 0.000 4 0 no 0.000 0 0
2 20 LEU QD 91 no 100.0 100.0 2.060 2.061 0.000 7 2 no 0.062 0 0
2 36 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.067 0 0
2 38 GLU QB 120 no 85.0 98.8 0.510 0.516 0.006 3 0 no 0.116 0 0
2 42 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 46 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 49 LEU QB 121 no 100.0 99.3 0.492 0.496 0.004 3 1 no 0.110 0 0
2 49 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 MET QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 50 MET QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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