Changeset 815 for trunk/GSASIImacros


Ignore:
Timestamp:
Dec 14, 2012 4:28:59 PM (9 years ago)
Author:
vondreele
Message:

another hot key
more restraint development

Location:
trunk/GSASIImacros
Files:
2 added
4 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIImacros/bonds-resrb.mac

    r812 r815  
    11!standard bond restraints for amino acids using flexible rigid bodies - Engh & Huber
    22F 0.3
    3 S * 1.329 .01 C N              !peptide chain
     3!peptide chain                                   
     4S * 1.329 .01 C N             
    45S * 1.249 .01 C OXT
    56S * 3.80 .1 CA CA
    6 S CYS 2.031 .01 SG SG          !disulfides
     7!disulfides
     8S CYS 2.031 .01 SG SG         
  • trunk/GSASIImacros/bonds.mac

    r812 r815  
    11!standard bond restraints for amino acids - Engh & Huber
    22F 0.3
    3 S * 1.329 .01 C N              !peptide chain
     3!peptide chain
     4S * 1.329 .01 C N             
    45S * 1.249 .01 C OXT
    5 S ALA 1.458 .01 N CA             !alanine
     6!alanine
     7S ALA 1.458 .01 N CA             
    68S ALA 1.525 .01 CA C
    79S ALA 1.231 .01 C O
    810S ALA 1.521 .01 CA CB
    9 S ARG 1.458 .01 N CA              !arginine
     11!arginine
     12S ARG 1.458 .01 N CA             
    1013S ARG 1.525 .01 CA C
    1114S ARG 1.231 .01 C O
     
    1720S ARG 1.326 .01 CZ NH1
    1821S ARG 1.326 .01 CZ NH2
    19 S ASN 1.458 .01 N CA                !aspargine
     22!aspargine
     23S ASN 1.458 .01 N CA               
    2024S ASN 1.525 .01 CA C
    2125S ASN 1.231 .01 C O
     
    2428S ASN 1.328 .01 CG ND2
    2529S ASN 1.231 .01 CG OD1
    26 S ASP 1.458 .01 N CA              !aspartate
     30!aspartate
     31S ASP 1.458 .01 N CA             
    2732S ASP 1.525 .01 CA C
    2833S ASP 1.231 .01 C O
     
    3136S ASP 1.249 .01 CG OD1
    3237S ASP 1.249 .01 CG OD2
    33 S CYS 1.458 .01 N CA             !cysteine
     38!cystine
     39S CYS 1.458 .01 N CA             
    3440S CYS 1.525 .01 CA C
    3541S CYS 1.231 .01 C O
     
    3743S CYS 1.808 .01 CB SG
    3844S CYS 2.031 .01 SG SG
    39 S GLN 1.458 .01 N CA                 !glutamine
     45!glutamine
     46S GLN 1.458 .01 N CA                 
    4047S GLN 1.525 .01 CA C
    4148S GLN 1.231 .01 C O
     
    4552S GLN 1.231 .01 CD OE1
    4653S GLN 1.328 .01 CD NE2
    47 S GLU 1.458 .01 N CA                 !glutamate
     54!glutamate
     55S GLU 1.458 .01 N CA                 
    4856S GLU 1.525 .01 CA C
    4957S GLU 1.231 .01 C O
     
    5361S GLU 1.249 .01 CD OE1
    5462S GLU 1.249 .01 CD OE2
    55 S GLY 1.451 .01 N CA               !glycine
     63!glycine
     64S GLY 1.451 .01 N CA               
    5665S GLY 1.516 .01 CA C
    5766S GLY 1.231 .01 O C
    58 S HIS 1.458 .01 N CA             !histidine
     67!histidine
     68S HIS 1.458 .01 N CA             
    5969S HIS 1.525 .01 CA C
    6070S HIS 1.231 .01 C O
     
    6575S HIS 1.321 .01 CE1 NE2
    6676S HIS 1.374 .01 CD2 NE2
    67 S HIS 1.354 .01 CG CD2
    68 S ILE 1.458 .01 N CA                  !isoleucine
     77S HIS 1.354 .01 CG CD2
     78!isoleucine
     79S ILE 1.458 .01 N CA                 
    6980S ILE 1.525 .01 CA C
    7081S ILE 1.231 .01 C O
     
    7384S ILE 1.521 .01 CB CG2
    7485S ILE 1.513 .01 CG1 CD1
    75 S LEU 1.458 .01 N CA                !leucine
     86!leucine
     87S LEU 1.458 .01 N CA               
    7688S LEU 1.525 .01 CA C
    7789S LEU 1.231 .01 C O
     
    8092S LEU 1.521 .01 CG CD1
    8193S LEU 1.521 .01 CG CD2
    82 S LYS 1.458 .01 N CA                 !lysine
     94!lysine
     95S LYS 1.458 .01 N CA                 
    8396S LYS 1.525 .01 CA C
    8497S LYS 1.231 .01 C O
     
    88101S LYS 1.520 .01 CD CE
    89102S LYS 1.489 .01 CE NZ
    90 S MET 1.458 .01 N CA               !methionine
     103!methionine
     104S MET 1.458 .01 N CA               
    91105S MET 1.525 .01 CA C
    92106S MET 1.231 .01 C O
     
    95109S MET 1.803 .01 CG SD
    96110S MET 1.791 .01 SD CE
    97 S PHE 1.458 .01 N CA               !phenylalanine
     111!phenylalanine
     112S PHE 1.458 .01 N CA               
    98113S PHE 1.525 .01 CA C
    99114S PHE 1.231 .01 C O
     
    106121S PHE 1.382 .01 CE1 CZ
    107122S PHE 1.382 .01 CE2 CZ
    108 S PRO 1.466 .01 N CA                 !proline
     123!proline
     124S PRO 1.466 .01 N CA                 
    109125S PRO 1.525 .01 CA C
    110126S PRO 1.231 .01 C O
     
    113129S PRO 1.492 .01 CB CG
    114130S PRO 1.503 .01 CD CG
    115 S SER 1.458 .01 N CA              !serine
     131!serine
     132S SER 1.458 .01 N CA             
    116133S SER 1.525 .01 CA C
    117134S SER 1.231 .01 C O
    118135S SER 1.530 .01 CA CB
    119136S SER 1.417 .01 CB OG
    120 S THR 1.458 .01 N CA             !threonine
     137!threonine
     138S THR 1.458 .01 N CA             
    121139S THR 1.525 .01 CA C
    122140S THR 1.231 .01 C O
     
    124142S THR 1.433 .01 CB OG1
    125143S THR 1.521 .01 CB CG2
    126 S TRP 1.458 .01 N CA               !tryptophan
     144!tryptophan
     145S TRP 1.458 .01 N CA               
    127146S TRP 1.525 .01 CA C
    128147S TRP 1.231 .01 C O
     
    139158S TRP 1.368 .01 CZ2 CH2
    140159S TRP 1.400 .01 CZ3 CH2
    141 S TYR 1.458 .01 N CA                   !tyrosine
     160!tyrosine
     161S TYR 1.458 .01 N CA                   
    142162S TYR 1.525 .01 CA C
    143163S TYR 1.231 .01 C O
     
    151171S TYR 1.378 .01 CE1 CZ
    152172S TYR 1.376 .01 CZ OH
    153 S VAL 1.458 .01 N CA                 !valine
     173!valine
     174S VAL 1.458 .01 N CA                 
    154175S VAL 1.525 .01 CA C
    155176S VAL 1.231 .01 C O
  • trunk/GSASIImacros/planes-resrb.mac

    r812 r815  
    22F 0.5
    33S * .01 CA C O N+
    4 
  • trunk/GSASIImacros/planes.mac

    r812 r815  
    22F 0.5
    33S ARG .01 NE CZ NH1 NH2
    4 
    54S ARG .01 CD NE CZ NH1 NH2
    6 
    75S ASN .01 CB CG OD1 ND2
    8 
    96S ASP .01 CB CG OD1 OD2
    10 
    117S GLN .01 CG CD OE1 NE2
    12 
    138S GLU .01 CG CD OE1 OE2
    14 
    159S HIS .01 CB CG ND1 CD2 CE1 NE2
    16 
    1710S PHE .01 CB CG CD1 CD2 CE1 CE2 CZ
    18 
    1911S TRP .01 CB CG CD1 NE1 CD2 CE2 CE3 CZ2 CZ3 CH2
    20 
    2112S TYR .01 CB CG CD1 CD2 CE1 CE2 CZ OH
    22 
    2313S * .01 CA C O N+
    24 
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