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 |
|
|
601464 |
2n2z   |
25630 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 7.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 80.649
_Stereo_assign_list.Total_e_high_states 296.369
_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 1 LEU QB 53 no 70.0 100.0 0.767 0.767 0.000 3 2 no 0.005 0 0
1 1 LEU QD 11 no 100.0 100.0 7.728 7.728 0.000 9 3 no 0.005 0 0
1 3 CYS QB 69 no 80.0 98.5 0.234 0.237 0.004 2 0 no 0.163 0 0
1 5 GLN QB 29 no 100.0 100.0 0.266 0.266 0.000 5 2 no 0.004 0 0
1 6 VAL QG 2 no 100.0 100.0 11.521 11.523 0.002 16 2 no 0.146 0 0
1 10 LEU QB 31 no 100.0 100.0 0.315 0.315 0.000 5 3 no 0.000 0 0
1 10 LEU QD 17 no 90.0 100.0 0.503 0.503 0.000 7 3 no 0.006 0 0
1 12 PRO QB 68 no 100.0 52.3 14.827 28.335 13.508 2 0 yes 3.709 10 10
1 12 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 PRO QG 81 no 90.0 100.0 0.113 0.113 0.000 1 0 no 0.000 0 0
1 13 CYS QB 43 no 100.0 98.6 1.633 1.657 0.024 4 1 no 0.232 0 0
1 14 LEU QB 14 no 100.0 73.1 4.043 5.532 1.488 7 0 yes 1.720 7 10
1 14 LEU QD 28 no 100.0 99.9 1.574 1.576 0.002 5 1 no 0.125 0 0
1 15 GLY QA 26 no 100.0 100.0 0.209 0.209 0.000 5 0 no 0.000 0 0
1 16 TYR QB 42 no 100.0 100.0 1.723 1.723 0.000 4 1 no 0.000 0 0
1 17 LEU QB 10 no 100.0 100.0 1.835 1.836 0.001 9 3 no 0.042 0 0
1 17 LEU QD 3 no 100.0 79.6 35.539 44.655 9.116 16 5 yes 3.319 10 10
1 18 ARG QB 67 no 100.0 100.0 0.070 0.070 0.000 2 0 no 0.000 0 0
1 18 ARG QD 52 no 100.0 99.9 1.580 1.581 0.001 3 2 no 0.052 0 0
1 18 ARG QG 66 no 100.0 99.8 0.529 0.529 0.001 2 0 no 0.086 0 0
1 21 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 VAL QG 4 no 100.0 100.0 8.280 8.282 0.002 11 0 no 0.069 0 0
1 24 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QD 64 no 100.0 100.0 0.779 0.779 0.000 2 0 no 0.000 0 0
1 25 VAL QG 1 no 100.0 99.7 12.649 12.685 0.036 18 8 no 0.207 0 0
1 26 PRO QB 49 no 100.0 100.0 0.419 0.419 0.000 3 0 no 0.000 0 0
1 26 PRO QD 30 no 100.0 92.7 0.065 0.070 0.005 5 3 no 0.181 0 0
1 27 LEU QB 39 no 50.0 100.0 0.030 0.030 0.000 4 0 no 0.000 0 0
1 27 LEU QD 63 no 70.0 100.0 0.505 0.505 0.000 2 0 no 0.000 0 0
1 29 CYS QB 13 no 100.0 99.4 3.778 3.799 0.021 8 1 no 0.207 0 0
1 30 CYS QB 48 no 100.0 100.0 0.494 0.494 0.000 3 0 no 0.000 0 0
1 31 ASN QB 38 no 100.0 99.8 3.027 3.034 0.007 4 0 no 0.091 0 0
1 32 GLY QA 25 no 100.0 99.9 0.687 0.688 0.001 5 0 no 0.039 0 0
1 33 VAL QG 9 no 100.0 100.0 0.889 0.889 0.000 9 1 no 0.019 0 0
1 35 GLY QA 24 no 100.0 100.0 0.927 0.927 0.000 5 0 no 0.000 0 0
1 36 LEU QB 20 no 100.0 97.0 0.010 0.010 0.000 6 0 no 0.038 0 0
1 36 LEU QD 19 no 100.0 100.0 8.561 8.562 0.001 6 0 no 0.039 0 0
1 37 ASN QB 5 no 100.0 99.8 2.027 2.032 0.004 11 4 no 0.099 0 0
1 41 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 ILE QG 12 no 80.0 97.5 0.284 0.292 0.007 8 0 no 0.141 0 0
1 45 ASP QB 7 no 100.0 100.0 1.411 1.412 0.000 9 0 no 0.036 0 0
1 46 ARG QB 37 no 90.0 97.3 0.338 0.347 0.009 4 0 no 0.245 0 0
1 46 ARG QG 79 no 60.0 99.3 0.198 0.200 0.001 1 0 no 0.098 0 0
1 47 ARG QD 47 no 100.0 100.0 1.247 1.247 0.000 3 0 no 0.024 0 0
1 50 CYS QB 36 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 51 ASN QB 15 no 100.0 100.0 1.178 1.178 0.000 7 1 no 0.000 0 0
1 51 ASN QD 82 no 60.0 100.0 0.053 0.053 0.000 1 1 no 0.000 0 0
1 52 CYS QB 62 no 90.0 93.3 0.046 0.049 0.003 2 0 no 0.148 0 0
1 53 LEU QB 41 no 100.0 99.5 0.404 0.406 0.002 4 1 no 0.146 0 0
1 53 LEU QD 46 no 100.0 100.0 7.794 7.794 0.000 3 0 no 0.010 0 0
1 58 ASN QD 78 no 100.0 99.7 1.692 1.697 0.005 1 0 no 0.151 0 0
1 60 ILE QG 77 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 62 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LEU QB 34 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.085 0 0
1 63 LEU QD 8 no 100.0 99.5 4.042 4.063 0.021 9 1 no 0.260 0 0
1 64 ASN QB 23 no 100.0 100.0 0.002 0.002 0.000 5 0 no 0.095 0 0
1 64 ASN QD 61 no 40.0 98.8 0.028 0.028 0.000 2 0 no 0.052 0 0
1 65 LEU QB 18 no 100.0 100.0 0.477 0.477 0.000 6 0 no 0.033 0 0
1 65 LEU QD 27 no 100.0 100.0 6.102 6.103 0.001 5 1 no 0.050 0 0
1 66 ASN QB 33 no 100.0 100.0 0.164 0.164 0.000 4 0 no 0.000 0 0
1 70 GLY QA 32 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QD 16 no 100.0 95.9 14.886 15.528 0.642 7 3 yes 1.089 1 10
1 72 PRO QB 76 no 100.0 100.0 0.346 0.346 0.000 1 0 no 0.000 0 0
1 72 PRO QG 75 no 100.0 23.7 13.712 57.753 44.041 1 0 yes 6.929 10 10
1 74 LYS QB 21 no 100.0 99.8 2.576 2.581 0.005 6 2 no 0.099 0 0
1 74 LYS QG 60 yes 100.0 40.6 7.952 19.591 11.639 2 0 yes 3.532 10 17
1 75 CYS QB 22 no 100.0 96.2 0.132 0.137 0.005 6 3 no 0.113 0 0
1 76 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 6 no 100.0 100.0 18.525 18.532 0.006 11 6 no 0.113 0 0
1 78 ASN QB 58 no 60.0 94.6 0.005 0.005 0.000 2 0 no 0.054 0 0
1 80 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 TYR QB 51 no 10.0 95.5 0.001 0.001 0.000 3 1 no 0.010 0 0
1 82 LYS QB 74 no 50.0 98.9 0.106 0.107 0.001 1 0 no 0.110 0 0
1 83 ILE QG 71 no 100.0 99.9 2.100 2.103 0.003 2 2 no 0.104 0 0
1 85 PRO QD 45 no 100.0 89.2 0.214 0.240 0.026 3 0 no 0.509 0 1
1 85 PRO QG 73 no 90.0 99.6 0.535 0.537 0.002 1 0 no 0.099 0 0
1 88 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 CYS QB 55 no 100.0 100.0 0.113 0.113 0.000 2 0 no 0.000 0 0
1 90 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 91 ARG QB 54 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 92 VAL QG 70 no 100.0 100.0 0.854 0.854 0.000 2 1 no 0.010 0 0
1 93 VAL QG 72 no 30.0 100.0 0.070 0.070 0.000 1 0 no 0.000 0 0
stop_
save_
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