0 0 2 b-D-GlcNH3+ ensemble averaged charges molecule.res 4YP INT 0 CORRECT OMIT DU BEG 1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 Cg M 3 2 1 1.400 113.3 180.0 0.458 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 Os M 4 3 2 1.412 112.9 -68.7 -0.407 7 C5 Cg M 6 4 3 1.435 114.3 -179.7 0.151 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 Cg 3 7 6 4 1.517 106.6 -177.2 0.330 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 Oh S 9 7 6 1.413 112.7 65.2 -0.674 13 H6O Ho E 12 9 7 0.955 108.1 -58.1 0.436 14 C4 Cg M 7 6 4 1.528 110.8 59.1 0.326 15 H4 H1 E 14 7 6 1.100 107.9 66.4 0.0 16 C3 Cg 3 14 7 6 1.519 110.1 -54.4 0.123 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0 18 O3 Oh S 16 14 7 1.421 108.7 173.5 -0.641 19 H3O Ho E 18 16 14 0.976 108.5 51.3 0.448 20 C2 Cg B 16 14 7 1.529 110.6 52.8 0.267 21 H2 H1 E 20 16 14 1.105 104.4 63.4 0.0 22 N2 N3 3 20 16 14 1.415 109.5 -174.5 -0.140 23 H1N H E 22 20 16 1.011 111.0 -180.0 0.247 24 H2N H E 22 20 16 1.011 111.0 -60.0 0.247 25 H3N H E 22 20 16 1.011 111.0 60.0 0.247 26 O4 Os M 14 7 6 1.430 109.8 -174.0 -0.418 LOOP C2 C1 IMPROPER DONE STOP