############################## ## ## ## Force Field Definition ## ## ## ############################## ################################################################ ## ## ## Note that in MM3 for Peptides and Proteins the default ## ## value for the dielectric constant is set to 4.0 to mimic ## ## the crystal/bulk environment, instead of the usual MM3 ## ## default of 1.5 intended to model gas phase species. ## ## ## ################################################################ forcefield MM3-PROTEIN bondunit 71.94 bond-cubic -2.55 bond-quartic 3.793125 !! (7/12) * bond-cubic^2 angleunit 0.02191418 angle-cubic -0.014 angle-quartic 0.000056 angle-pentic -0.0000007 angle-sextic 0.000000022 strbndunit 2.51118 angangunit -0.02191418 opbendtype ALLINGER opbendunit 0.02191418 opbend-cubic -0.014 opbend-quartic 0.000056 opbend-pentic -0.0000007 opbend-sextic 0.000000022 torsionunit 0.5 strtorunit -5.9975 vdwtype MM3-HBOND radiusrule ARITHMETIC radiustype R-MIN radiussize RADIUS epsilonrule GEOMETRIC a-expterm 184000.0 b-expterm 12.0 c-expterm 2.25 vdw-14-scale 1.0 chg-14-scale 1.0 electric 332.0538 dielectric 4.0 ############################# ## ## ## Literature References ## ## ## ############################# J.-H. Lii and N. L. Allinger, "The MM3 Force Field for Amides, Polypeptides and Proteins", J. Comput. Chem., 12, 186-199 (1991) All parameters in this file are from the "MM3 PARAMETERS (2000)", as provided by Prof. N. L. Allinger, University of Georgia ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 1 C "Alkane (Csp3)" 6 12.000 4 atom 2 C "Amide" 6 12.000 3 atom 3 C "Carboxyl" 6 12.000 3 atom 4 C "Phenyl" 6 12.000 3 atom 5 C+ "Guanidinium" 6 12.000 3 atom 6 C "Alkene (His/Trp C=C)" 6 12.000 3 atom 7 C "Imidazolium (N-C-N)" 6 12.000 3 atom 8 N "Amide" 7 14.003 3 atom 9 N+ "Ammonium" 7 14.003 4 atom 10 N "Guanidinium" 7 14.003 3 atom 11 N "Pyrrole" 7 14.003 3 atom 12 N "Imidazolium" 7 14.003 3 atom 13 O "Amide" 8 15.995 1 atom 14 O- "Carboxylate" 8 15.995 1 atom 15 O "Alcohol & Phenol" 8 15.995 2 atom 16 S "Sulfide" 16 31.972 2 atom 17 H "Hydrogen (C-H)" 1 1.008 1 atom 18 H "Amide" 1 1.008 1 atom 19 H "Ammonium" 1 1.008 1 atom 20 H "Guanidinium" 1 1.008 1 atom 21 H "Pyrrole" 1 1.008 1 atom 22 H "Imidazolium" 1 1.008 1 atom 23 H "Alcohol & Phenol" 1 1.008 1 atom 24 H "Thiol (S-H)" 1 1.008 1 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 2.0400 0.0270 vdw 2 1.9400 0.0560 vdw 3 1.9400 0.0560 vdw 4 1.9600 0.0560 vdw 5 1.9400 0.0560 vdw 6 1.9600 0.0560 vdw 7 1.9400 0.0560 vdw 8 1.9300 0.0430 vdw 9 1.9300 0.0430 vdw 10 1.9300 0.0430 vdw 11 1.9300 0.0430 vdw 12 1.9300 0.0430 vdw 13 1.8200 0.0590 vdw 14 1.8200 0.0590 vdw 15 1.8200 0.0590 vdw 16 2.1500 0.2020 vdw 17 1.6200 0.0200 0.923 vdw 18 1.6000 0.0150 0.923 vdw 19 1.6000 0.0340 0.923 vdw 20 1.6000 0.0150 0.923 vdw 21 1.6000 0.0180 0.923 vdw 22 1.6000 0.0340 0.923 vdw 23 1.6000 0.0160 0.923 vdw 24 1.6200 0.0200 0.923 ################################### ## ## ## Hydrogen Bonding Parameters ## ## ## ################################### hbond 1 17 3.5600 0.0230 hbond 4 18 3.0000 0.7500 hbond 4 19 3.0000 0.7500 hbond 4 20 3.0000 0.7500 hbond 4 21 3.0000 0.7500 hbond 4 22 3.0000 0.7500 hbond 4 23 3.0000 0.7500 hbond 6 18 3.0000 0.7500 hbond 6 19 3.0000 0.7500 hbond 6 20 3.0000 0.7500 hbond 6 21 3.0000 0.7500 hbond 6 22 3.0000 0.7500 hbond 6 23 3.0000 0.7500 hbond 13 18 2.0300 5.1000 hbond 13 19 2.1400 0.6000 hbond 13 20 2.1400 0.6000 hbond 13 21 2.1400 0.6000 hbond 13 22 2.1400 0.6000 hbond 13 23 2.1400 3.9750 hbond 14 18 2.0300 4.1250 hbond 14 19 2.0000 5.1000 hbond 14 23 2.1500 3.1500 hbond 15 18 2.2500 3.1500 hbond 15 19 1.8200 0.9000 hbond 15 20 1.8200 0.9000 hbond 15 21 1.8200 0.9000 hbond 15 22 1.8200 0.9000 hbond 15 23 1.8200 3.3000 hbond 16 18 2.5100 0.3000 hbond 16 19 2.5100 0.3000 hbond 16 20 2.5100 0.3000 hbond 16 21 2.5100 0.3000 hbond 16 22 2.5100 0.3000 hbond 16 23 2.6800 1.3500 hbond 16 24 2.5500 0.3000 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## ######################################################################## ## ## ## Note that in MM3 for Peptides and Proteins the amide C=O and C-N ## ## bond lengths are dielectric constant dependent. Values are given ## ## in this file, for D < 1.8, 1.8 < D < 3.8, and D > 3.8. Since the ## ## recommended values for general bulk phase calculations are those ## ## for D > 3.8, they are activated below. ## ## ## ## Dielectric Dependent Values for Amide C-N and C=O Bonds ## ## ## ## Bond Type Dielectric Constant Bond Length ## ## ## ## 2 - 8 D < 1.8 1.3770 ## ## 1.8 < D < 3.8 1.3540 ## ## D > 3.8 1.3310 ## ## ## ## 2 - 13 D < 1.8 1.2180 ## ## 1.8 < D < 3.8 1.2255 ## ## D > 3.8 1.2330 ## ## ## ######################################################################## bond 1 1 4.490 1.5247 bond 1 2 4.800 1.5090 bond 1 3 4.800 1.5090 bond 1 4 6.300 1.4990 bond 1 6 6.300 1.4990 bond 1 8 5.210 1.4460 bond 1 9 3.950 1.4730 bond 1 10 5.210 1.4460 bond 1 15 5.700 1.4130 bond 1 16 3.000 1.8050 bond 1 17 4.740 1.1120 #bond 2 8 6.700 1.3770 #bond 2 8 6.700 1.3540 bond 2 8 6.700 1.3310 #bond 2 13 9.200 1.2180 #bond 2 13 9.200 1.2255 bond 2 13 9.200 1.2330 bond 2 17 4.370 1.1180 bond 3 14 7.570 1.2500 bond 4 4 6.560 1.3887 bond 4 6 4.800 1.4800 bond 4 11 8.000 1.3500 bond 4 15 6.000 1.3550 bond 4 17 5.150 1.1010 bond 5 10 6.830 1.3250 bond 6 6 7.500 1.3320 bond 6 11 8.000 1.3500 bond 6 12 8.000 1.3500 bond 6 17 5.150 1.1010 bond 7 12 8.000 1.3500 bond 7 17 4.600 1.1010 bond 8 18 6.770 1.0280 bond 9 19 6.100 1.0450 bond 10 20 6.770 1.0280 bond 11 21 6.100 1.0500 bond 12 22 6.100 1.0450 bond 15 23 7.630 0.9470 bond 16 16 2.620 2.0150 bond 16 24 3.870 1.3420 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 1 1 1 0.670 109.50 110.20 111.00 angle 1 1 2 0.800 110.60 angle 1 1 3 0.800 110.60 angle 1 1 4 0.540 110.60 angle 1 1 6 0.540 110.60 109.80 110.60 angle 1 1 8 0.750 109.48 111.30 111.80 angle 1 1 9 0.570 103.50 102.70 103.90 angle 1 1 10 0.750 109.48 111.30 111.80 angle 1 1 15 0.830 107.50 107.00 107.90 angle 1 1 16 0.740 108.00 109.50 110.10 angle 1 1 17 0.590 109.80 109.31 110.70 angle 2 1 8 0.850 109.50 110.60 112.30 angle 2 1 9 1.045 110.74 angle 2 1 17 0.540 109.49 angle 3 1 8 0.850 109.50 110.60 112.30 angle 3 1 17 0.540 109.49 angle 4 1 17 0.550 109.50 109.31 110.40 angle 6 1 17 0.550 109.50 109.31 110.40 angle 8 1 17 0.760 111.00 angle 9 1 17 0.500 108.80 angle 10 1 17 0.760 111.00 angle 15 1 17 0.820 110.00 108.90 108.70 angle 16 1 17 0.740 110.80 110.80 108.00 angle 17 1 17 0.550 107.60 107.80 109.47 angle 1 2 8 0.570 114.40 angle 1 2 13 0.850 123.50 angle 8 2 13 1.070 124.80 angle 8 2 17 0.440 109.30 angle 13 2 17 0.850 119.20 angle 1 3 14 0.850 125.10 angle 14 3 14 0.800 134.00 angle 1 4 4 0.470 122.30 angle 4 4 4 0.760 121.70 angle 4 4 6 0.760 121.70 angle 4 4 11 0.430 120.00 119.00 0.00 angle 4 4 15 0.600 120.00 angle 4 4 17 0.490 120.00 120.50 0.00 angle 10 5 10 0.400 120.00 angle 1 6 4 0.470 122.30 angle 1 6 6 0.470 122.30 angle 1 6 12 0.430 120.00 angle 4 6 6 0.760 122.00 121.70 0.00 angle 6 6 11 0.430 120.00 119.00 0.00 angle 6 6 12 0.800 120.00 angle 6 6 17 0.490 120.00 120.50 0.00 angle 11 6 17 0.400 113.50 angle 12 6 17 0.400 113.50 angle 12 7 12 0.400 120.00 angle 12 7 17 0.400 120.00 angle 1 8 1 0.760 122.50 angle 1 8 2 1.620 121.10 angle 1 8 18 0.190 122.40 angle 2 8 18 0.580 118.50 angle 18 8 18 0.410 123.00 angle 1 9 1 0.630 108.60 111.20 115.40 angle 1 9 19 0.500 109.47 angle 19 9 19 0.500 104.50 angle 1 10 5 0.730 120.40 angle 1 10 20 0.190 122.40 angle 5 10 20 0.580 120.50 angle 20 10 20 0.410 123.00 angle 4 11 6 0.430 124.00 angle 4 11 21 0.360 118.00 angle 6 11 21 0.360 118.00 angle 6 12 7 0.430 115.00 angle 6 12 22 0.500 110.00 angle 7 12 22 0.500 110.00 angle 1 15 23 0.750 106.80 angle 4 15 23 0.360 109.00 angle 23 15 23 0.630 105.00 angle 1 16 1 0.840 95.90 angle 1 16 16 1.000 102.00 angle 1 16 24 0.650 96.00 ############################### ## ## ## Stretch-Bend Parameters ## ## ## ############################### ######################################################### ## ## ## Actual MM3 Stretch-Bend Parameters ## ## ## ## X R-X-R R-X-H H-X-H ## ## ## ## strbnd C 0.130 0.080 0.000 ## ## strbnd N 0.050 0.030 0.000 ## ## strbnd O 0.100 0.090 0.000 ## ## strbnd Si 0.100 0.060 0.000 ## ## strbnd P 0.100 0.060 0.000 ## ## strbnd PO4 0.100 0.100 0.000 ## ## strbnd S -0.040 0.010 0.000 ## ## strbnd 3rd Row 0.450 0.000 0.000 ## ## strbnd4 C 0.050 0.080 0.000 ## ## strbnd4 N 0.100 0.030 0.000 ## ## strbnd4 O 0.260 0.090 0.000 ## ## strbnd4 S 0.290 0.010 0.000 ## ## strbnd5 C 0.130 0.080 0.000 ## ## strbnd5 N 0.100 0.030 0.000 ## ## strbnd5 O 0.500 0.090 0.000 ## ## strbnd5 S 0.280 0.010 0.000 ## ## ## ## these force constants are used to couple both ## ## bond lengths deviations to the angle deviation ## ## ## ######################################################### strbnd 1 1 1 0.130 0.130 strbnd 1 1 2 0.130 0.130 strbnd 1 1 3 0.130 0.130 strbnd 1 1 4 0.130 0.130 strbnd 1 1 6 0.130 0.130 strbnd 1 1 8 0.130 0.130 strbnd 1 1 9 0.130 0.130 strbnd 1 1 10 0.130 0.130 strbnd 1 1 15 0.130 0.130 strbnd 1 1 16 0.130 0.130 strbnd 1 1 17 0.080 0.080 strbnd 2 1 8 0.130 0.130 strbnd 2 1 9 0.130 0.130 strbnd 2 1 17 0.080 0.080 strbnd 3 1 8 0.130 0.130 strbnd 3 1 17 0.080 0.080 strbnd 4 1 17 0.080 0.080 strbnd 6 1 17 0.080 0.080 strbnd 8 1 17 0.080 0.080 strbnd 9 1 17 0.080 0.080 strbnd 10 1 17 0.080 0.080 strbnd 15 1 17 0.080 0.080 strbnd 16 1 17 0.080 0.080 strbnd 1 2 8 0.130 0.130 strbnd 1 2 13 0.130 0.130 strbnd 8 2 13 0.130 0.130 strbnd 8 2 17 0.080 0.080 strbnd 13 2 17 0.080 0.080 strbnd 1 3 14 0.130 0.130 strbnd 14 3 14 0.130 0.130 strbnd 1 4 4 0.130 0.130 strbnd 4 4 4 0.130 0.130 strbnd 4 4 6 0.130 0.130 strbnd 4 4 11 0.130 0.130 strbnd 4 4 15 0.130 0.130 strbnd 4 4 17 0.080 0.080 strbnd 10 5 10 0.130 0.130 strbnd 1 6 4 0.130 0.130 strbnd 1 6 6 0.130 0.130 strbnd 1 6 12 0.130 0.130 strbnd 4 6 6 0.130 0.130 strbnd 6 6 11 0.130 0.130 strbnd 6 6 12 0.130 0.130 strbnd 6 6 17 0.080 0.080 strbnd 11 6 17 0.080 0.080 strbnd 12 6 17 0.080 0.080 strbnd 12 7 12 0.130 0.130 strbnd 12 7 17 0.080 0.080 strbnd 1 8 1 0.050 0.050 strbnd 1 8 2 0.050 0.050 strbnd 1 8 18 0.030 0.030 strbnd 2 8 18 0.030 0.030 strbnd 1 9 1 0.050 0.050 strbnd 1 9 19 0.030 0.030 strbnd 1 10 5 0.050 0.050 strbnd 1 10 20 0.030 0.030 strbnd 5 10 20 0.030 0.030 strbnd 4 11 6 0.100 0.100 strbnd 4 11 21 0.030 0.030 strbnd 6 11 21 0.030 0.030 strbnd 6 12 7 0.100 0.100 strbnd 6 12 22 0.030 0.030 strbnd 7 12 22 0.030 0.030 strbnd 1 15 23 0.090 0.090 strbnd 4 15 23 0.090 0.090 strbnd 1 16 1 -0.040 -0.040 strbnd 1 16 16 -0.040 -0.040 strbnd 1 16 24 0.010 0.010 #################################### ## ## ## Out-of-Plane Bend Parameters ## ## ## #################################### opbend 1 2 0 0 0.590 opbend 8 2 0 0 1.500 opbend 13 2 0 0 0.650 opbend 17 2 0 0 1.150 opbend 1 3 0 0 0.590 opbend 14 3 0 0 0.800 opbend 1 4 0 0 0.100 opbend 4 4 0 0 0.200 opbend 6 4 0 0 0.200 opbend 11 4 0 0 0.050 opbend 15 4 0 0 0.050 opbend 17 4 0 0 0.110 opbend 10 5 0 0 0.020 opbend 1 6 0 0 0.100 opbend 4 6 0 0 0.200 opbend 6 6 0 0 0.200 opbend 11 6 0 0 0.050 opbend 12 6 0 0 0.050 opbend 17 6 0 0 0.110 opbend 12 7 0 0 0.050 opbend 17 7 0 0 0.050 opbend 1 8 0 0 0.010 opbend 2 8 0 0 0.050 opbend 18 8 0 0 0.020 opbend 1 10 0 0 0.010 opbend 5 10 0 0 0.050 opbend 20 10 0 0 0.020 opbend 4 11 0 0 0.050 opbend 6 11 0 0 0.050 opbend 21 11 0 0 0.050 opbend 6 12 0 0 0.050 opbend 7 12 0 0 0.050 opbend 22 12 0 0 0.050 ############################ ## ## ## Torsional Parameters ## ## ## ############################ #################################################################### ## ## ## Note that in MM3 for Peptides and Proteins, the torsions ## ## across the amide C-N bond are dielectric constant dependent. ## ## Values are given in this file for low and high dielectric ## ## environments. At high dielectric (D > 4.0) 2-fold torsions ## ## are increased 65% from the low dielectric, gas phase values. ## ## Since the recommended values for bulk phase calculations ## ## are those for high dielectric, they are activated below. ## ## ## #################################################################### torsion 1 1 1 1 0.185 0.0 1 0.170 180.0 2 0.520 0.0 3 torsion 1 1 1 2 0.000 0.0 1 0.400 180.0 2 0.010 0.0 3 torsion 1 1 1 3 0.000 0.0 1 0.400 180.0 2 0.010 0.0 3 torsion 1 1 1 8 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 1 1 1 9 0.100 0.0 1 0.400 180.0 2 0.500 0.0 3 torsion 1 1 1 10 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 1 1 1 16 0.000 0.0 1 0.200 180.0 2 0.400 0.0 3 torsion 1 1 1 17 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 2 1 1 2 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 2 1 1 3 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 2 1 1 4 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 2 1 1 6 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 2 1 1 8 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 2 1 1 9 0.000 0.0 1 0.400 180.0 2 0.500 0.0 3 torsion 2 1 1 15 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 2 1 1 16 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 torsion 2 1 1 17 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 3 1 1 3 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 3 1 1 4 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 3 1 1 6 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 3 1 1 8 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 3 1 1 9 0.000 0.0 1 0.400 180.0 2 0.500 0.0 3 torsion 3 1 1 15 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 3 1 1 16 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 torsion 3 1 1 17 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 4 1 1 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 1 1 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 4 1 1 17 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 6 1 1 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 6 1 1 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 6 1 1 17 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 8 1 1 15 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 8 1 1 16 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 8 1 1 17 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 9 1 1 15 0.000 0.0 1 -0.600 180.0 2 0.300 0.0 3 torsion 9 1 1 16 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 9 1 1 17 -0.150 0.0 1 0.000 180.0 2 0.150 0.0 3 torsion 10 1 1 17 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 15 1 1 17 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 16 1 1 17 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 torsion 17 1 1 17 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 1 1 2 8 0.700 0.0 1 -1.100 180.0 2 0.300 0.0 3 torsion 1 1 2 13 -0.457 0.0 1 1.106 180.0 2 -0.160 0.0 3 torsion 8 1 2 8 -0.700 0.0 1 0.700 180.0 2 0.200 0.0 3 torsion 8 1 2 13 0.100 0.0 1 0.700 180.0 2 2.100 0.0 3 torsion 9 1 2 8 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 9 1 2 13 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 17 1 2 8 0.000 0.0 1 0.000 180.0 2 0.230 0.0 3 torsion 17 1 2 13 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 1 1 3 14 -0.400 0.0 1 1.000 180.0 2 0.000 0.0 3 torsion 8 1 3 14 0.000 0.0 1 0.800 180.0 2 1.500 0.0 3 torsion 17 1 3 14 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 1 1 4 4 -0.800 0.0 1 -0.100 180.0 2 -0.550 0.0 3 torsion 17 1 4 4 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3 torsion 1 1 6 4 -0.700 0.0 1 -0.200 180.0 2 -0.550 0.0 3 torsion 1 1 6 6 -0.700 0.0 1 -0.200 180.0 2 -0.550 0.0 3 torsion 1 1 6 12 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 17 1 6 4 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3 torsion 17 1 6 6 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3 torsion 17 1 6 12 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 8 1 0.000 0.0 1 0.000 180.0 2 0.910 0.0 3 torsion 1 1 8 2 -0.300 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 1 1 8 18 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 torsion 2 1 8 1 0.000 0.0 1 0.000 180.0 2 0.457 0.0 3 torsion 2 1 8 2 2.300 0.0 1 -1.200 180.0 2 0.800 0.0 3 torsion 2 1 8 18 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 3 1 8 2 2.300 0.0 1 -1.200 180.0 2 0.800 0.0 3 torsion 3 1 8 18 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 17 1 8 1 0.000 0.0 1 0.000 180.0 2 0.460 0.0 3 torsion 17 1 8 2 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 torsion 17 1 8 18 0.000 0.0 1 0.000 180.0 2 0.080 0.0 3 torsion 1 1 9 1 -0.200 0.0 1 0.730 180.0 2 0.800 0.0 3 torsion 1 1 9 19 0.000 0.0 1 0.120 180.0 2 0.100 0.0 3 torsion 2 1 9 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 2 1 9 19 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 17 1 9 1 0.000 0.0 1 0.000 180.0 2 0.520 0.0 3 torsion 17 1 9 19 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 torsion 1 1 10 5 0.000 0.0 1 0.000 180.0 2 0.600 0.0 3 torsion 1 1 10 20 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 torsion 17 1 10 5 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 17 1 10 20 0.000 0.0 1 0.000 180.0 2 0.080 0.0 3 torsion 1 1 15 23 0.400 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 17 1 15 23 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 1 1 16 1 -0.440 0.0 1 -0.260 180.0 2 0.600 0.0 3 torsion 1 1 16 16 -0.200 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 16 24 -0.500 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 17 1 16 1 0.000 0.0 1 0.000 180.0 2 0.660 0.0 3 torsion 17 1 16 16 0.300 0.0 1 0.000 180.0 2 0.600 0.0 3 torsion 17 1 16 24 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 #torsion 1 2 8 1 1.100 0.0 1 3.800 180.0 2 0.000 0.0 3 #torsion 1 2 8 18 0.000 0.0 1 3.800 180.0 2 0.000 0.0 3 #torsion 13 2 8 1 -0.600 0.0 1 4.200 180.0 2 0.000 0.0 3 #torsion 13 2 8 18 1.000 0.0 1 4.100 180.0 2 0.000 0.0 3 #torsion 17 2 8 1 1.000 0.0 1 3.900 180.0 2 0.000 0.0 3 #torsion 17 2 8 18 0.000 0.0 1 4.600 180.0 2 0.000 0.0 3 torsion 1 2 8 1 1.100 0.0 1 6.270 180.0 2 0.000 0.0 3 torsion 1 2 8 18 0.000 0.0 1 6.270 180.0 2 0.000 0.0 3 torsion 13 2 8 1 -0.600 0.0 1 6.930 180.0 2 0.000 0.0 3 torsion 13 2 8 18 1.000 0.0 1 6.765 180.0 2 0.000 0.0 3 torsion 17 2 8 1 1.000 0.0 1 6.435 180.0 2 0.000 0.0 3 torsion 17 2 8 18 0.000 0.0 1 7.590 180.0 2 0.000 0.0 3 torsion 1 4 4 4 -0.610 0.0 1 4.212 180.0 2 0.000 0.0 3 torsion 1 4 4 17 0.000 0.0 1 6.104 180.0 2 0.000 0.0 3 torsion 4 4 4 4 -0.670 0.0 1 4.304 180.0 2 0.000 0.0 3 torsion 4 4 4 6 -0.670 0.0 1 4.304 180.0 2 0.000 0.0 3 torsion 4 4 4 11 0.000 0.0 1 5.470 180.0 2 0.000 0.0 3 torsion 4 4 4 15 0.000 0.0 1 5.470 180.0 2 0.000 0.0 3 torsion 4 4 4 17 0.250 0.0 1 5.534 180.0 2 -0.550 0.0 3 torsion 4 4 6 1 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3 torsion 4 4 6 6 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3 torsion 6 4 4 11 0.000 0.0 1 5.470 180.0 2 0.000 0.0 3 torsion 6 4 4 17 0.000 0.0 1 5.470 180.0 2 0.000 0.0 3 torsion 11 4 4 17 0.000 0.0 1 5.470 180.0 2 0.000 0.0 3 torsion 15 4 4 17 0.000 0.0 1 5.470 180.0 2 0.000 0.0 3 torsion 17 4 4 17 0.000 0.0 1 7.072 180.0 2 0.000 0.0 3 torsion 4 4 11 6 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 4 4 11 21 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 4 4 15 23 0.000 0.0 1 2.300 180.0 2 0.000 0.0 3 torsion 10 5 10 1 0.000 0.0 1 4.500 180.0 2 0.000 0.0 3 torsion 10 5 10 20 0.000 0.0 1 4.500 180.0 2 0.000 0.0 3 torsion 1 6 6 11 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 1 6 6 12 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 1 6 6 17 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 4 6 6 11 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 4 6 6 17 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 12 6 6 12 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 12 6 6 17 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 6 6 11 4 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 6 6 11 21 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 17 6 11 4 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 17 6 11 21 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 1 6 12 7 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 1 6 12 22 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 6 6 12 7 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 6 6 12 22 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 17 6 12 7 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 17 6 12 22 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 12 7 12 6 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 12 7 12 22 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 17 7 12 6 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 17 7 12 22 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 1 16 16 1 1.850 0.0 1 -7.555 180.0 2 2.340 0.0 3 ################################## ## ## ## Stretch-Torsion Parameters ## ## ## ################################## strtors 0 1 1 0 0.000 0.000 0.059 strtors 0 1 2 0 0.000 0.000 0.100 strtors 0 1 3 0 0.000 0.000 0.100 strtors 0 1 15 0 0.000 0.000 0.100 strtors 0 1 16 0 0.000 0.000 0.170 strtors 0 16 16 0 0.000 0.000 0.220 ######################################## ## ## ## Atomic Partial Charge Parameters ## ## ## ######################################## charge 5 1.0000 charge 7 0.5000 charge 9 1.0000 charge 12 0.2500 charge 14 -0.5000 ##################################### ## ## ## Bond Dipole Moment Parameters ## ## ## ##################################### dipole 1 2 1.0100 0.500 dipole 1 3 1.0100 0.500 dipole 1 4 0.9000 0.500 dipole 1 6 0.9000 0.500 dipole 1 8 1.6500 0.500 dipole 1 9 1.8000 0.500 dipole 1 10 1.6500 0.500 dipole 1 15 1.1700 0.500 dipole 1 16 1.2000 0.500 dipole 2 8 -0.7200 0.500 dipole 2 13 1.8600 0.500 dipole 2 17 -0.6000 0.500 dipole 3 14 1.9000 0.500 dipole 4 11 0.8700 0.500 dipole 4 17 -0.6000 0.500 dipole 5 10 0.7200 0.500 dipole 6 11 0.8700 0.500 dipole 6 12 1.3000 0.500 dipole 6 17 -0.6000 0.500 dipole 7 12 0.7200 0.500 dipole 8 18 -1.5800 0.500 dipole 9 19 -0.6000 0.500 dipole 10 20 -1.5800 0.500 dipole 11 21 -0.5500 0.500 dipole 12 22 -1.5800 0.500 dipole 15 23 -1.6700 0.500 ######################################## ## ## ## Biopolymer Atom Type Conversions ## ## ## ######################################## biotype 1 N "Glycine" 8 biotype 2 CA "Glycine" 1 biotype 3 C "Glycine" 2 biotype 4 HN "Glycine" 18 biotype 5 O "Glycine" 13 biotype 6 HA "Glycine" 17 biotype 7 N "Alanine" 8 biotype 8 CA "Alanine" 1 biotype 9 C "Alanine" 2 biotype 10 HN "Alanine" 18 biotype 11 O "Alanine" 13 biotype 12 HA "Alanine" 17 biotype 13 CB "Alanine" 1 biotype 14 HB "Alanine" 17 biotype 15 N "Valine" 8 biotype 16 CA "Valine" 1 biotype 17 C "Valine" 2 biotype 18 HN "Valine" 18 biotype 19 O "Valine" 13 biotype 20 HA "Valine" 17 biotype 21 CB "Valine" 1 biotype 22 HB "Valine" 17 biotype 23 CG1 "Valine" 1 biotype 24 HG1 "Valine" 17 biotype 25 CG2 "Valine" 1 biotype 26 HG2 "Valine" 17 biotype 27 N "Leucine" 8 biotype 28 CA "Leucine" 1 biotype 29 C "Leucine" 2 biotype 30 HN "Leucine" 18 biotype 31 O "Leucine" 13 biotype 32 HA "Leucine" 17 biotype 33 CB "Leucine" 1 biotype 34 HB "Leucine" 17 biotype 35 CG "Leucine" 1 biotype 36 HG "Leucine" 17 biotype 37 CD1 "Leucine" 1 biotype 38 HD1 "Leucine" 17 biotype 39 CD2 "Leucine" 1 biotype 40 HD2 "Leucine" 17 biotype 41 N "Isoleucine" 8 biotype 42 CA "Isoleucine" 1 biotype 43 C "Isoleucine" 2 biotype 44 HN "Isoleucine" 18 biotype 45 O "Isoleucine" 13 biotype 46 HA "Isoleucine" 17 biotype 47 CB "Isoleucine" 1 biotype 48 HB "Isoleucine" 17 biotype 49 CG1 "Isoleucine" 1 biotype 50 HG1 "Isoleucine" 17 biotype 51 CG2 "Isoleucine" 1 biotype 52 HG2 "Isoleucine" 17 biotype 53 CD "Isoleucine" 1 biotype 54 HD "Isoleucine" 17 biotype 55 N "Serine" 8 biotype 56 CA "Serine" 1 biotype 57 C "Serine" 2 biotype 58 HN "Serine" 18 biotype 59 O "Serine" 13 biotype 60 HA "Serine" 17 biotype 61 CB "Serine" 1 biotype 62 HB "Serine" 17 biotype 63 OG "Serine" 15 biotype 64 HG "Serine" 23 biotype 65 N "Threonine" 8 biotype 66 CA "Threonine" 1 biotype 67 C "Threonine" 2 biotype 68 HN "Threonine" 18 biotype 69 O "Threonine" 13 biotype 70 HA "Threonine" 17 biotype 71 CB "Threonine" 1 biotype 72 HB "Threonine" 17 biotype 73 OG1 "Threonine" 15 biotype 74 HG1 "Threonine" 23 biotype 75 CG2 "Threonine" 1 biotype 76 HG2 "Threonine" 17 biotype 77 N "Cysteine (SH)" 8 biotype 78 CA "Cysteine (SH)" 1 biotype 79 C "Cysteine (SH)" 2 biotype 80 HN "Cysteine (SH)" 18 biotype 81 O "Cysteine (SH)" 13 biotype 82 HA "Cysteine (SH)" 17 biotype 83 CB "Cysteine (SH)" 1 biotype 84 HB "Cysteine (SH)" 17 biotype 85 SG "Cysteine (SH)" 16 biotype 86 HG "Cysteine (SH)" 24 biotype 87 N "Cystine (SS)" 8 biotype 88 CA "Cystine (SS)" 1 biotype 89 C "Cystine (SS)" 2 biotype 90 HN "Cystine (SS)" 18 biotype 91 O "Cystine (SS)" 13 biotype 92 HA "Cystine (SS)" 17 biotype 93 CB "Cystine (SS)" 1 biotype 94 HB "Cystine (SS)" 17 biotype 95 SG "Cystine (SS)" 16 biotype 96 N "Cysteine (S-)" -1 biotype 97 CA "Cysteine (S-)" -1 biotype 98 C "Cysteine (S-)" -1 biotype 99 HN "Cysteine (S-)" -1 biotype 100 O "Cysteine (S-)" -1 biotype 101 HA "Cysteine (S-)" -1 biotype 102 CB "Cysteine (S-)" -1 biotype 103 HB "Cysteine (S-)" -1 biotype 104 SG "Cysteine (S-)" -1 biotype 105 N "Proline" 8 biotype 106 CA "Proline" 1 biotype 107 C "Proline" 2 biotype 108 O "Proline" 13 biotype 109 HA "Proline" 17 biotype 110 CB "Proline" 1 biotype 111 HB "Proline" 17 biotype 112 CG "Proline" 1 biotype 113 HG "Proline" 17 biotype 114 CD "Proline" 1 biotype 115 HD "Proline" 17 biotype 116 N "Phenylalanine" 8 biotype 117 CA "Phenylalanine" 1 biotype 118 C "Phenylalanine" 2 biotype 119 HN "Phenylalanine" 18 biotype 120 O "Phenylalanine" 13 biotype 121 HA "Phenylalanine" 17 biotype 122 CB "Phenylalanine" 1 biotype 123 HB "Phenylalanine" 17 biotype 124 CG "Phenylalanine" 4 biotype 125 CD "Phenylalanine" 4 biotype 126 HD "Phenylalanine" 17 biotype 127 CE "Phenylalanine" 4 biotype 128 HE "Phenylalanine" 17 biotype 129 CZ "Phenylalanine" 4 biotype 130 HZ "Phenylalanine" 17 biotype 131 N "Tyrosine" 8 biotype 132 CA "Tyrosine" 1 biotype 133 C "Tyrosine" 2 biotype 134 HN "Tyrosine" 18 biotype 135 O "Tyrosine" 13 biotype 136 HA "Tyrosine" 17 biotype 137 CB "Tyrosine" 1 biotype 138 HB "Tyrosine" 17 biotype 139 CG "Tyrosine" 4 biotype 140 CD "Tyrosine" 4 biotype 141 HD "Tyrosine" 17 biotype 142 CE "Tyrosine" 4 biotype 143 HE "Tyrosine" 17 biotype 144 CZ "Tyrosine" 4 biotype 145 OH "Tyrosine" 15 biotype 146 HH "Tyrosine" 23 biotype 147 N "Tyrosine (O-)" -1 biotype 148 CA "Tyrosine (O-)" -1 biotype 149 C "Tyrosine (O-)" -1 biotype 150 HN "Tyrosine (O-)" -1 biotype 151 O "Tyrosine (O-)" -1 biotype 152 HA "Tyrosine (O-)" -1 biotype 153 CB "Tyrosine (O-)" -1 biotype 154 HB "Tyrosine (O-)" -1 biotype 155 CG "Tyrosine (O-)" -1 biotype 156 CD "Tyrosine (O-)" -1 biotype 157 HD "Tyrosine (O-)" -1 biotype 158 CE "Tyrosine (O-)" -1 biotype 159 HE "Tyrosine (O-)" -1 biotype 160 CZ "Tyrosine (O-)" -1 biotype 161 OH "Tyrosine (O-)" -1 biotype 162 N "Tryptophan" 8 biotype 163 CA "Tryptophan" 1 biotype 164 C "Tryptophan" 2 biotype 165 HN "Tryptophan" 18 biotype 166 O "Tryptophan" 13 biotype 167 HA "Tryptophan" 17 biotype 168 CB "Tryptophan" 1 biotype 169 HB "Tryptophan" 17 biotype 170 CG "Tryptophan" 6 biotype 171 CD1 "Tryptophan" 6 biotype 172 HD1 "Tryptophan" 17 biotype 173 CD2 "Tryptophan" 4 biotype 174 NE1 "Tryptophan" 11 biotype 175 HE1 "Tryptophan" 21 biotype 176 CE2 "Tryptophan" 4 biotype 177 CE3 "Tryptophan" 4 biotype 178 HE3 "Tryptophan" 17 biotype 179 CZ2 "Tryptophan" 4 biotype 180 HZ2 "Tryptophan" 17 biotype 181 CZ3 "Tryptophan" 4 biotype 182 HZ3 "Tryptophan" 17 biotype 183 CH2 "Tryptophan" 4 biotype 184 HH2 "Tryptophan" 17 biotype 185 N "Histidine (+)" 8 biotype 186 CA "Histidine (+)" 1 biotype 187 C "Histidine (+)" 2 biotype 188 HN "Histidine (+)" 18 biotype 189 O "Histidine (+)" 13 biotype 190 HA "Histidine (+)" 17 biotype 191 CB "Histidine (+)" 1 biotype 192 HB "Histidine (+)" 17 biotype 193 CG "Histidine (+)" 6 biotype 194 ND1 "Histidine (+)" 12 biotype 195 HD1 "Histidine (+)" 22 biotype 196 CD2 "Histidine (+)" 6 biotype 197 HD2 "Histidine (+)" 17 biotype 198 CE1 "Histidine (+)" 7 biotype 199 HE1 "Histidine (+)" 17 biotype 200 NE2 "Histidine (+)" 12 biotype 201 HE2 "Histidine (+)" 22 biotype 202 N "Histidine (HD)" 8 biotype 203 CA "Histidine (HD)" 1 biotype 204 C "Histidine (HD)" 2 biotype 205 HN "Histidine (HD)" 18 biotype 206 O "Histidine (HD)" 13 biotype 207 HA "Histidine (HD)" 17 biotype 208 CB "Histidine (HD)" 1 biotype 209 HB "Histidine (HD)" 17 biotype 210 CG "Histidine (HD)" -1 biotype 211 ND1 "Histidine (HD)" -1 biotype 212 HD1 "Histidine (HD)" -1 biotype 213 CD2 "Histidine (HD)" -1 biotype 214 HD2 "Histidine (HD)" -1 biotype 215 CE1 "Histidine (HD)" -1 biotype 216 HE1 "Histidine (HD)" -1 biotype 217 NE2 "Histidine (HD)" -1 biotype 218 N "Histidine (HE)" 8 biotype 219 CA "Histidine (HE)" 1 biotype 220 C "Histidine (HE)" 2 biotype 221 HN "Histidine (HE)" 18 biotype 222 O "Histidine (HE)" 13 biotype 223 HA "Histidine (HE)" 17 biotype 224 CB "Histidine (HE)" 1 biotype 225 HB "Histidine (HE)" 17 biotype 226 CG "Histidine (HE)" -1 biotype 227 ND1 "Histidine (HE)" -1 biotype 228 CD2 "Histidine (HE)" -1 biotype 229 HD2 "Histidine (HE)" -1 biotype 230 CE1 "Histidine (HE)" -1 biotype 231 HE1 "Histidine (HE)" -1 biotype 232 NE2 "Histidine (HE)" -1 biotype 233 HE2 "Histidine (HE)" -1 biotype 234 N "Aspartic Acid" 8 biotype 235 CA "Aspartic Acid" 1 biotype 236 C "Aspartic Acid" 2 biotype 237 HN "Aspartic Acid" 18 biotype 238 O "Aspartic Acid" 13 biotype 239 HA "Aspartic Acid" 17 biotype 240 CB "Aspartic Acid" 1 biotype 241 HB "Aspartic Acid" 17 biotype 242 CG "Aspartic Acid" 3 biotype 243 OD "Aspartic Acid" 14 biotype 244 N "Aspartic Acid (COOH)" -1 biotype 245 CA "Aspartic Acid (COOH)" -1 biotype 246 C "Aspartic Acid (COOH)" -1 biotype 247 HN "Aspartic Acid (COOH)" -1 biotype 248 O "Aspartic Acid (COOH)" -1 biotype 249 HA "Aspartic Acid (COOH)" -1 biotype 250 CB "Aspartic Acid (COOH)" -1 biotype 251 HB "Aspartic Acid (COOH)" -1 biotype 252 CG "Aspartic Acid (COOH)" -1 biotype 253 OD1 "Aspartic Acid (COOH)" -1 biotype 254 OD2 "Aspartic Acid (COOH)" -1 biotype 255 HD2 "Aspartic Acid (COOH)" -1 biotype 256 N "Asparagine" 8 biotype 257 CA "Asparagine" 1 biotype 258 C "Asparagine" 2 biotype 259 HN "Asparagine" 18 biotype 260 O "Asparagine" 13 biotype 261 HA "Asparagine" 17 biotype 262 CB "Asparagine" 1 biotype 263 HB "Asparagine" 17 biotype 264 CG "Asparagine" 2 biotype 265 OD1 "Asparagine" 13 biotype 266 ND2 "Asparagine" 8 biotype 267 HD2 "Asparagine" 18 biotype 268 N "Glutamic Acid" 8 biotype 269 CA "Glutamic Acid" 1 biotype 270 C "Glutamic Acid" 2 biotype 271 HN "Glutamic Acid" 18 biotype 272 O "Glutamic Acid" 13 biotype 273 HA "Glutamic Acid" 17 biotype 274 CB "Glutamic Acid" 1 biotype 275 HB "Glutamic Acid" 17 biotype 276 CG "Glutamic Acid" 1 biotype 277 HG "Glutamic Acid" 17 biotype 278 CD "Glutamic Acid" 3 biotype 279 OE "Glutamic Acid" 14 biotype 280 N "Glutamic Acid (COOH)" -1 biotype 281 CA "Glutamic Acid (COOH)" -1 biotype 282 C "Glutamic Acid (COOH)" -1 biotype 283 HN "Glutamic Acid (COOH)" -1 biotype 284 O "Glutamic Acid (COOH)" -1 biotype 285 HA "Glutamic Acid (COOH)" -1 biotype 286 CB "Glutamic Acid (COOH)" -1 biotype 287 HB "Glutamic Acid (COOH)" -1 biotype 288 CG "Glutamic Acid (COOH)" -1 biotype 289 HG "Glutamic Acid (COOH)" -1 biotype 290 CD "Glutamic Acid (COOH)" -1 biotype 291 OE1 "Glutamic Acid (COOH)" -1 biotype 292 OE2 "Glutamic Acid (COOH)" -1 biotype 293 HE2 "Glutamic Acid (COOH)" -1 biotype 294 N "Glutamine" 8 biotype 295 CA "Glutamine" 1 biotype 296 C "Glutamine" 2 biotype 297 HN "Glutamine" 18 biotype 298 O "Glutamine" 13 biotype 299 HA "Glutamine" 17 biotype 300 CB "Glutamine" 1 biotype 301 HB "Glutamine" 17 biotype 302 CG "Glutamine" 1 biotype 303 HG "Glutamine" 17 biotype 304 CD "Glutamine" 2 biotype 305 OE1 "Glutamine" 13 biotype 306 NE2 "Glutamine" 8 biotype 307 HE2 "Glutamine" 18 biotype 308 N "Methionine" 8 biotype 309 CA "Methionine" 1 biotype 310 C "Methionine" 2 biotype 311 HN "Methionine" 18 biotype 312 O "Methionine" 13 biotype 313 HA "Methionine" 17 biotype 314 CB "Methionine" 1 biotype 315 HB "Methionine" 17 biotype 316 CG "Methionine" 1 biotype 317 HG "Methionine" 17 biotype 318 SD "Methionine" 16 biotype 319 CE "Methionine" 1 biotype 320 HE "Methionine" 17 biotype 321 N "Lysine" 8 biotype 322 CA "Lysine" 1 biotype 323 C "Lysine" 2 biotype 324 HN "Lysine" 18 biotype 325 O "Lysine" 13 biotype 326 HA "Lysine" 17 biotype 327 CB "Lysine" 1 biotype 328 HB "Lysine" 17 biotype 329 CG "Lysine" 1 biotype 330 HG "Lysine" 17 biotype 331 CD "Lysine" 1 biotype 332 HD "Lysine" 17 biotype 333 CE "Lysine" 1 biotype 334 HE "Lysine" 17 biotype 335 NZ "Lysine" 9 biotype 336 HZ "Lysine" 19 biotype 337 N "Lysine (NH2)" -1 biotype 338 CA "Lysine (NH2)" -1 biotype 339 C "Lysine (NH2)" -1 biotype 340 HN "Lysine (NH2)" -1 biotype 341 O "Lysine (NH2)" -1 biotype 342 HA "Lysine (NH2)" -1 biotype 343 CB "Lysine (NH2)" -1 biotype 344 HB "Lysine (NH2)" -1 biotype 345 CG "Lysine (NH2)" -1 biotype 346 HG "Lysine (NH2)" -1 biotype 347 CD "Lysine (NH2)" -1 biotype 348 HD "Lysine (NH2)" -1 biotype 349 CE "Lysine (NH2)" -1 biotype 350 HE "Lysine (NH2)" -1 biotype 351 NZ "Lysine (NH2)" -1 biotype 352 HZ "Lysine (NH2)" -1 biotype 353 N "Arginine" 8 biotype 354 CA "Arginine" 1 biotype 355 C "Arginine" 2 biotype 356 HN "Arginine" 18 biotype 357 O "Arginine" 13 biotype 358 HA "Arginine" 17 biotype 359 CB "Arginine" 1 biotype 360 HB "Arginine" 17 biotype 361 CG "Arginine" 1 biotype 362 HG "Arginine" 17 biotype 363 CD "Arginine" 1 biotype 364 HD "Arginine" 17 biotype 365 NE "Arginine" 10 biotype 366 HE "Arginine" 20 biotype 367 CZ "Arginine" 5 biotype 368 NH "Arginine" 10 biotype 369 HH "Arginine" 20 biotype 370 N "Ornithine" 8 biotype 371 CA "Ornithine" 1 biotype 372 C "Ornithine" 2 biotype 373 HN "Ornithine" 18 biotype 374 O "Ornithine" 13 biotype 375 HA "Ornithine" 17 biotype 376 CB "Ornithine" 1 biotype 377 HB "Ornithine" 17 biotype 378 CG "Ornithine" 1 biotype 379 HG "Ornithine" 17 biotype 380 CD "Ornithine" 1 biotype 381 HD "Ornithine" 17 biotype 382 NE "Ornithine" 9 biotype 383 HE "Ornithine" 19 biotype 384 N "MethylAlanine (AIB)" 8 biotype 385 CA "MethylAlanine (AIB)" 1 biotype 386 C "MethylAlanine (AIB)" 2 biotype 387 HN "MethylAlanine (AIB)" 18 biotype 388 O "MethylAlanine (AIB)" 13 biotype 389 CB "MethylAlanine (AIB)" 1 biotype 390 HB "MethylAlanine (AIB)" 17 biotype 391 N "Pyroglutamic Acid" -1 biotype 392 CA "Pyroglutamic Acid" -1 biotype 393 C "Pyroglutamic Acid" -1 biotype 394 HN "Pyroglutamic Acid" -1 biotype 395 O "Pyroglutamic Acid" -1 biotype 396 HA "Pyroglutamic Acid" -1 biotype 397 CB "Pyroglutamic Acid" -1 biotype 398 HB "Pyroglutamic Acid" -1 biotype 399 CG "Pyroglutamic Acid" -1 biotype 400 HG "Pyroglutamic Acid" -1 biotype 401 CD "Pyroglutamic Acid" -1 biotype 402 OE "Pyroglutamic Acid" -1 biotype 403 C "Formyl N-Terminus" 2 biotype 404 H "Formyl N-Terminus" 17 biotype 405 O "Formyl N-Terminus" 13 biotype 406 CH3 "Acetyl N-Terminus" 1 biotype 407 H "Acetyl N-Terminus" 17 biotype 408 C "Acetyl N-Terminus" 2 biotype 409 O "Acetyl N-Terminus" 13 biotype 410 N "Amide C-Terminus" 8 biotype 411 HN "Amide C-Terminus" 18 biotype 412 N "N-MeAmide C-Terminus" 8 biotype 413 HN "N-MeAmide C-Terminus" 18 biotype 414 CH3 "N-MeAmide C-Terminus" 1 biotype 415 H "N-MeAmide C-Terminus" 17 biotype 416 N "N-Terminal GLY" 9 biotype 417 CA "N-Terminal GLY" 1 biotype 418 C "N-Terminal GLY" 2 biotype 419 HN "N-Terminal GLY" 19 biotype 420 O "N-Terminal GLY" 13 biotype 421 HA "N-Terminal GLY" 17 biotype 422 N "N-Terminal ALA" 9 biotype 423 CA "N-Terminal ALA" 1 biotype 424 C "N-Terminal ALA" 2 biotype 425 HN "N-Terminal ALA" 19 biotype 426 O "N-Terminal ALA" 13 biotype 427 HA "N-Terminal ALA" 17 biotype 428 N "N-Terminal VAL" 9 biotype 429 CA "N-Terminal VAL" 1 biotype 430 C "N-Terminal VAL" 2 biotype 431 HN "N-Terminal VAL" 19 biotype 432 O "N-Terminal VAL" 13 biotype 433 HA "N-Terminal VAL" 17 biotype 434 N "N-Terminal LEU" 9 biotype 435 CA "N-Terminal LEU" 1 biotype 436 C "N-Terminal LEU" 2 biotype 437 HN "N-Terminal LEU" 19 biotype 438 O "N-Terminal LEU" 13 biotype 439 HA "N-Terminal LEU" 17 biotype 440 N "N-Terminal ILE" 9 biotype 441 CA "N-Terminal ILE" 1 biotype 442 C "N-Terminal ILE" 2 biotype 443 HN "N-Terminal ILE" 19 biotype 444 O "N-Terminal ILE" 13 biotype 445 HA "N-Terminal ILE" 17 biotype 446 N "N-Terminal SER" 9 biotype 447 CA "N-Terminal SER" 1 biotype 448 C "N-Terminal SER" 2 biotype 449 HN "N-Terminal SER" 19 biotype 450 O "N-Terminal SER" 13 biotype 451 HA "N-Terminal SER" 17 biotype 452 N "N-Terminal THR" 9 biotype 453 CA "N-Terminal THR" 1 biotype 454 C "N-Terminal THR" 2 biotype 455 HN "N-Terminal THR" 19 biotype 456 O "N-Terminal THR" 13 biotype 457 HA "N-Terminal THR" 17 biotype 458 N "N-Terminal CYS (SH)" 9 biotype 459 CA "N-Terminal CYS (SH)" 1 biotype 460 C "N-Terminal CYS (SH)" 2 biotype 461 HN "N-Terminal CYS (SH)" 19 biotype 462 O "N-Terminal CYS (SH)" 13 biotype 463 HA "N-Terminal CYS (SH)" 17 biotype 464 N "N-Terminal CYX (SS)" 9 biotype 465 CA "N-Terminal CYX (SS)" 1 biotype 466 C "N-Terminal CYX (SS)" 2 biotype 467 HN "N-Terminal CYX (SS)" 19 biotype 468 O "N-Terminal CYX (SS)" 13 biotype 469 HA "N-Terminal CYX (SS)" 17 biotype 470 N "N-Terminal CYD (S-)" -1 biotype 471 CA "N-Terminal CYD (S-)" -1 biotype 472 C "N-Terminal CYD (S-)" -1 biotype 473 HN "N-Terminal CYD (S-)" -1 biotype 474 O "N-Terminal CYD (S-)" -1 biotype 475 HA "N-Terminal CYD (S-)" -1 biotype 476 N "N-Terminal PRO" 9 biotype 477 CA "N-Terminal PRO" 1 biotype 478 C "N-Terminal PRO" 2 biotype 479 HN "N-Terminal PRO" 19 biotype 480 O "N-Terminal PRO" 13 biotype 481 HA "N-Terminal PRO" 17 biotype 482 CD "N-Terminal PRO" 1 biotype 483 HD "N-Terminal PRO" 17 biotype 484 N "N-Terminal PHE" 9 biotype 485 CA "N-Terminal PHE" 1 biotype 486 C "N-Terminal PHE" 2 biotype 487 HN "N-Terminal PHE" 19 biotype 488 O "N-Terminal PHE" 13 biotype 489 HA "N-Terminal PHE" 17 biotype 490 N "N-Terminal TYR" 9 biotype 491 CA "N-Terminal TYR" 1 biotype 492 C "N-Terminal TYR" 2 biotype 493 HN "N-Terminal TYR" 19 biotype 494 O "N-Terminal TYR" 13 biotype 495 HA "N-Terminal TYR" 17 biotype 496 N "N-Terminal TYD (O-)" -1 biotype 497 CA "N-Terminal TYD (O-)" -1 biotype 498 C "N-Terminal TYD (O-)" -1 biotype 499 HN "N-Terminal TYD (O-)" -1 biotype 500 O "N-Terminal TYD (O-)" -1 biotype 501 HA "N-Terminal TYD (O-)" -1 biotype 502 N "N-Terminal TRP" 9 biotype 503 CA "N-Terminal TRP" 1 biotype 504 C "N-Terminal TRP" 2 biotype 505 HN "N-Terminal TRP" 19 biotype 506 O "N-Terminal TRP" 13 biotype 507 HA "N-Terminal TRP" 17 biotype 508 N "N-Terminal HIS (+)" 9 biotype 509 CA "N-Terminal HIS (+)" 1 biotype 510 C "N-Terminal HIS (+)" 2 biotype 511 HN "N-Terminal HIS (+)" 19 biotype 512 O "N-Terminal HIS (+)" 13 biotype 513 HA "N-Terminal HIS (+)" 17 biotype 514 N "N-Terminal HIS (HD)" 9 biotype 515 CA "N-Terminal HIS (HD)" 1 biotype 516 C "N-Terminal HIS (HD)" 2 biotype 517 HN "N-Terminal HIS (HD)" 19 biotype 518 O "N-Terminal HIS (HD)" 13 biotype 519 HA "N-Terminal HIS (HD)" 17 biotype 520 N "N-Terminal HIS (HE)" 9 biotype 521 CA "N-Terminal HIS (HE)" 1 biotype 522 C "N-Terminal HIS (HE)" 2 biotype 523 HN "N-Terminal HIS (HE)" 19 biotype 524 O "N-Terminal HIS (HE)" 13 biotype 525 HA "N-Terminal HIS (HE)" 17 biotype 526 N "N-Terminal ASP" 9 biotype 527 CA "N-Terminal ASP" 1 biotype 528 C "N-Terminal ASP" 2 biotype 529 HN "N-Terminal ASP" 19 biotype 530 O "N-Terminal ASP" 13 biotype 531 HA "N-Terminal ASP" 17 biotype 532 N "N-Terminal ASH (COOH)" -1 biotype 533 CA "N-Terminal ASH (COOH)" -1 biotype 534 C "N-Terminal ASH (COOH)" -1 biotype 535 HN "N-Terminal ASH (COOH)" -1 biotype 536 O "N-Terminal ASH (COOH)" -1 biotype 537 HA "N-Terminal ASH (COOH)" -1 biotype 538 N "N-Terminal ASN" 9 biotype 539 CA "N-Terminal ASN" 1 biotype 540 C "N-Terminal ASN" 2 biotype 541 HN "N-Terminal ASN" 19 biotype 542 O "N-Terminal ASN" 13 biotype 543 HA "N-Terminal ASN" 17 biotype 544 N "N-Terminal GLU" 9 biotype 545 CA "N-Terminal GLU" 1 biotype 546 C "N-Terminal GLU" 2 biotype 547 HN "N-Terminal GLU" 19 biotype 548 O "N-Terminal GLU" 13 biotype 549 HA "N-Terminal GLU" 17 biotype 550 N "N-Terminal GLH (COOH)" -1 biotype 551 CA "N-Terminal GLH (COOH)" -1 biotype 552 C "N-Terminal GLH (COOH)" -1 biotype 553 HN "N-Terminal GLH (COOH)" -1 biotype 554 O "N-Terminal GLH (COOH)" -1 biotype 555 HA "N-Terminal GLH (COOH)" -1 biotype 556 N "N-Terminal GLN" 9 biotype 557 CA "N-Terminal GLN" 1 biotype 558 C "N-Terminal GLN" 2 biotype 559 HN "N-Terminal GLN" 19 biotype 560 O "N-Terminal GLN" 13 biotype 561 HA "N-Terminal GLN" 17 biotype 562 N "N-Terminal MET" 9 biotype 563 CA "N-Terminal MET" 1 biotype 564 C "N-Terminal MET" 2 biotype 565 HN "N-Terminal MET" 19 biotype 566 O "N-Terminal MET" 13 biotype 567 HA "N-Terminal MET" 17 biotype 568 N "N-Terminal LYS" 9 biotype 569 CA "N-Terminal LYS" 1 biotype 570 C "N-Terminal LYS" 2 biotype 571 HN "N-Terminal LYS" 19 biotype 572 O "N-Terminal LYS" 13 biotype 573 HA "N-Terminal LYS" 17 biotype 574 N "N-Terminal LYD (NH2)" -1 biotype 575 CA "N-Terminal LYD (NH2)" -1 biotype 576 C "N-Terminal LYD (NH2)" -1 biotype 577 HN "N-Terminal LYD (NH2)" -1 biotype 578 O "N-Terminal LYD (NH2)" -1 biotype 579 HA "N-Terminal LYD (NH2)" -1 biotype 580 N "N-Terminal ARG" 9 biotype 581 CA "N-Terminal ARG" 1 biotype 582 C "N-Terminal ARG" 2 biotype 583 HN "N-Terminal ARG" 19 biotype 584 O "N-Terminal ARG" 13 biotype 585 HA "N-Terminal ARG" 17 biotype 586 N "N-Terminal ORN" 9 biotype 587 CA "N-Terminal ORN" 1 biotype 588 C "N-Terminal ORN" 2 biotype 589 HN "N-Terminal ORN" 19 biotype 590 O "N-Terminal ORN" 13 biotype 591 HA "N-Terminal ORN" 17 biotype 592 N "N-Terminal AIB" 9 biotype 593 CA "N-Terminal AIB" 1 biotype 594 C "N-Terminal AIB" 2 biotype 595 HN "N-Terminal AIB" 19 biotype 596 O "N-Terminal AIB" 13 biotype 597 N "C-Terminal GLY" 8 biotype 598 CA "C-Terminal GLY" 1 biotype 599 C "C-Terminal GLY" 3 biotype 600 HN "C-Terminal GLY" 18 biotype 601 OXT "C-Terminal GLY" 14 biotype 602 HA "C-Terminal GLY" 17 biotype 603 N "C-Terminal ALA" 8 biotype 604 CA "C-Terminal ALA" 1 biotype 605 C "C-Terminal ALA" 3 biotype 606 HN "C-Terminal ALA" 18 biotype 607 OXT "C-Terminal ALA" 14 biotype 608 HA "C-Terminal ALA" 17 biotype 609 N "C-Terminal VAL" 8 biotype 610 CA "C-Terminal VAL" 1 biotype 611 C "C-Terminal VAL" 3 biotype 612 HN "C-Terminal VAL" 18 biotype 613 OXT "C-Terminal VAL" 14 biotype 614 HA "C-Terminal VAL" 17 biotype 615 N "C-Terminal LEU" 8 biotype 616 CA "C-Terminal LEU" 1 biotype 617 C "C-Terminal LEU" 3 biotype 618 HN "C-Terminal LEU" 18 biotype 619 OXT "C-Terminal LEU" 14 biotype 620 HA "C-Terminal LEU" 17 biotype 621 N "C-Terminal ILE" 8 biotype 622 CA "C-Terminal ILE" 1 biotype 623 C "C-Terminal ILE" 3 biotype 624 HN "C-Terminal ILE" 18 biotype 625 OXT "C-Terminal ILE" 14 biotype 626 HA "C-Terminal ILE" 17 biotype 627 N "C-Terminal SER" 8 biotype 628 CA "C-Terminal SER" 1 biotype 629 C "C-Terminal SER" 3 biotype 630 HN "C-Terminal SER" 18 biotype 631 OXT "C-Terminal SER" 14 biotype 632 HA "C-Terminal SER" 17 biotype 633 N "C-Terminal THR" 8 biotype 634 CA "C-Terminal THR" 1 biotype 635 C "C-Terminal THR" 3 biotype 636 HN "C-Terminal THR" 18 biotype 637 OXT "C-Terminal THR" 14 biotype 638 HA "C-Terminal THR" 17 biotype 639 N "C-Terminal CYS (SH)" 8 biotype 640 CA "C-Terminal CYS (SH)" 1 biotype 641 C "C-Terminal CYS (SH)" 3 biotype 642 HN "C-Terminal CYS (SH)" 18 biotype 643 OXT "C-Terminal CYS (SH)" 14 biotype 644 HA "C-Terminal CYS (SH)" 17 biotype 645 N "C-Terminal CYX (SS)" 8 biotype 646 CA "C-Terminal CYX (SS)" 1 biotype 647 C "C-Terminal CYX (SS)" 3 biotype 648 HN "C-Terminal CYX (SS)" 18 biotype 649 OXT "C-Terminal CYX (SS)" 14 biotype 650 HA "C-Terminal CYX (SS)" 17 biotype 651 N "C-Terminal CYD (S-)" -1 biotype 652 CA "C-Terminal CYD (S-)" -1 biotype 653 C "C-Terminal CYD (S-)" -1 biotype 654 HN "C-Terminal CYD (S-)" -1 biotype 655 OXT "C-Terminal CYD (S-)" -1 biotype 656 HA "C-Terminal CYD (S-)" -1 biotype 657 N "C-Terminal PRO" 8 biotype 658 CA "C-Terminal PRO" 1 biotype 659 C "C-Terminal PRO" 3 biotype 660 OXT "C-Terminal PRO" 14 biotype 661 HA "C-Terminal PRO" 17 biotype 662 N "C-Terminal PHE" 8 biotype 663 CA "C-Terminal PHE" 1 biotype 664 C "C-Terminal PHE" 3 biotype 665 HN "C-Terminal PHE" 18 biotype 666 OXT "C-Terminal PHE" 14 biotype 667 HA "C-Terminal PHE" 17 biotype 668 N "C-Terminal TYR" 8 biotype 669 CA "C-Terminal TYR" 1 biotype 670 C "C-Terminal TYR" 3 biotype 671 HN "C-Terminal TYR" 18 biotype 672 OXT "C-Terminal TYR" 14 biotype 673 HA "C-Terminal TYR" 17 biotype 674 N "C-Terminal TYD (O-)" -1 biotype 675 CA "C-Terminal TYD (O-)" -1 biotype 676 C "C-Terminal TYD (O-)" -1 biotype 677 HN "C-Terminal TYD (O-)" -1 biotype 678 OXT "C-Terminal TYD (O-)" -1 biotype 679 HA "C-Terminal TYD (O-)" -1 biotype 680 N "C-Terminal TRP" 8 biotype 681 CA "C-Terminal TRP" 1 biotype 682 C "C-Terminal TRP" 3 biotype 683 HN "C-Terminal TRP" 18 biotype 684 OXT "C-Terminal TRP" 14 biotype 685 HA "C-Terminal TRP" 17 biotype 686 N "C-Terminal HIS (+)" 8 biotype 687 CA "C-Terminal HIS (+)" 1 biotype 688 C "C-Terminal HIS (+)" 3 biotype 689 HN "C-Terminal HIS (+)" 18 biotype 690 OXT "C-Terminal HIS (+)" 14 biotype 691 HA "C-Terminal HIS (+)" 17 biotype 692 N "C-Terminal HIS (HD)" 8 biotype 693 CA "C-Terminal HIS (HD)" 1 biotype 694 C "C-Terminal HIS (HD)" 3 biotype 695 HN "C-Terminal HIS (HD)" 18 biotype 696 OXT "C-Terminal HIS (HD)" 14 biotype 697 HA "C-Terminal HIS (HD)" 17 biotype 698 N "C-Terminal HIS (HE)" 8 biotype 699 CA "C-Terminal HIS (HE)" 1 biotype 700 C "C-Terminal HIS (HE)" 3 biotype 701 HN "C-Terminal HIS (HE)" 18 biotype 702 OXT "C-Terminal HIS (HE)" 14 biotype 703 HA "C-Terminal HIS (HE)" 17 biotype 704 N "C-Terminal ASP" 8 biotype 705 CA "C-Terminal ASP" 1 biotype 706 C "C-Terminal ASP" 3 biotype 707 HN "C-Terminal ASP" 18 biotype 708 OXT "C-Terminal ASP" 14 biotype 709 HA "C-Terminal ASP" 17 biotype 710 N "C-Terminal ASH (COOH)" -1 biotype 711 CA "C-Terminal ASH (COOH)" -1 biotype 712 C "C-Terminal ASH (COOH)" -1 biotype 713 HN "C-Terminal ASH (COOH)" -1 biotype 714 OXT "C-Terminal ASH (COOH)" -1 biotype 715 HA "C-Terminal ASH (COOH)" -1 biotype 716 N "C-Terminal ASN" 8 biotype 717 CA "C-Terminal ASN" 1 biotype 718 C "C-Terminal ASN" 3 biotype 719 HN "C-Terminal ASN" 18 biotype 720 OXT "C-Terminal ASN" 14 biotype 721 HA "C-Terminal ASN" 17 biotype 722 N "C-Terminal GLU" 8 biotype 723 CA "C-Terminal GLU" 1 biotype 724 C "C-Terminal GLU" 3 biotype 725 HN "C-Terminal GLU" 18 biotype 726 OXT "C-Terminal GLU" 14 biotype 727 HA "C-Terminal GLU" 17 biotype 728 N "C-Terminal GLH (COOH)" -1 biotype 729 CA "C-Terminal GLH (COOH)" -1 biotype 730 C "C-Terminal GLH (COOH)" -1 biotype 731 HN "C-Terminal GLH (COOH)" -1 biotype 732 OXT "C-Terminal GLH (COOH)" -1 biotype 733 HA "C-Terminal GLH (COOH)" -1 biotype 734 N "C-Terminal GLN" 8 biotype 735 CA "C-Terminal GLN" 1 biotype 736 C "C-Terminal GLN" 3 biotype 737 HN "C-Terminal GLN" 18 biotype 738 OXT "C-Terminal GLN" 14 biotype 739 HA "C-Terminal GLN" 17 biotype 740 N "C-Terminal MET" 8 biotype 741 CA "C-Terminal MET" 1 biotype 742 C "C-Terminal MET" 3 biotype 743 HN "C-Terminal MET" 18 biotype 744 OXT "C-Terminal MET" 14 biotype 745 HA "C-Terminal MET" 17 biotype 746 N "C-Terminal LYS" 8 biotype 747 CA "C-Terminal LYS" 1 biotype 748 C "C-Terminal LYS" 3 biotype 749 HN "C-Terminal LYS" 18 biotype 750 OXT "C-Terminal LYS" 14 biotype 751 HA "C-Terminal LYS" 17 biotype 752 N "C-Terminal LYD (NH2)" -1 biotype 753 CA "C-Terminal LYD (NH2)" -1 biotype 754 C "C-Terminal LYD (NH2)" -1 biotype 755 HN "C-Terminal LYD (NH2)" -1 biotype 756 OXT "C-Terminal LYD (NH2)" -1 biotype 757 HA "C-Terminal LYD (NH2)" -1 biotype 758 N "C-Terminal ARG" 8 biotype 759 CA "C-Terminal ARG" 1 biotype 760 C "C-Terminal ARG" 3 biotype 761 HN "C-Terminal ARG" 18 biotype 762 OXT "C-Terminal ARG" 14 biotype 763 HA "C-Terminal ARG" 17 biotype 764 N "C-Terminal ORN" 8 biotype 765 CA "C-Terminal ORN" 1 biotype 766 C "C-Terminal ORN" 3 biotype 767 HN "C-Terminal ORN" 18 biotype 768 OXT "C-Terminal ORN" 14 biotype 769 HA "C-Terminal ORN" 17 biotype 770 N "C-Terminal AIB" 8 biotype 771 CA "C-Terminal AIB" 1 biotype 772 C "C-Terminal AIB" 3 biotype 773 HN "C-Terminal AIB" 18 biotype 774 OXT "C-Terminal AIB" 14 biotype 2001 O "Water" 15 biotype 2002 H "Water" 23 biotype 2003 NA "Sodium Ion" -1 biotype 2004 K "Potassium Ion" -1 biotype 2005 MG "Magnesium Ion" -1 biotype 2006 CA "Calcium Ion" -1 biotype 2007 CL "Chloride Ion" -1