#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x18 s VAL 4 N 0.00 5.12 0.31 2.12 1.01 -1.26 -5.00 120.40 122.70 2x18 s VAL 4 Ca 0.00 1.18 0.06 0.00 0.00 0.00 0.00 61.98 63.22 2x18 s VAL 4 Cb 0.00 -3.92 -0.06 0.00 0.00 0.00 0.00 36.38 32.40 2x18 s VAL 4 CO 0.00 0.29 -0.02 0.42 0.00 0.00 0.00 175.10 175.79 2x18 s THR 5 N 0.71 1.59 -0.16 3.92 -4.23 -1.26 -4.93 115.64 111.28 2x18 s THR 5 Ca 0.31 -2.08 -0.22 0.00 -1.18 0.00 0.00 61.69 58.52 2x18 s THR 5 Cb -0.16 -2.60 -0.03 0.00 1.34 0.00 0.00 72.50 71.05 2x18 s THR 5 CO 0.14 -0.19 0.69 -0.63 -0.54 0.00 0.00 174.62 174.09 2x18 s ILE 6 N -3.03 5.00 -0.12 2.99 1.01 -1.26 -1.27 121.20 124.51 2x18 s ILE 6 Ca 0.32 1.35 -0.08 0.00 0.00 0.00 0.00 60.65 62.23 2x18 s ILE 6 Cb 0.06 -4.01 -0.26 0.00 0.01 0.00 0.00 42.46 38.26 2x18 s ILE 6 CO 0.14 0.13 0.38 0.58 0.00 0.00 0.00 174.94 176.16 2x18 h VAL 7 N 5.08 0.67 -2.24 2.92 2.07 -0.85 -3.48 116.25 120.42 2x18 h VAL 7 Ca -0.33 -2.34 -0.07 0.00 0.82 0.00 0.00 66.70 64.78 2x18 h VAL 7 Cb 1.15 2.51 -0.21 0.00 -1.52 0.00 0.00 31.29 33.22 2x18 h VAL 7 CO 0.79 0.86 0.04 -0.75 0.02 0.00 0.00 177.57 178.53 2x18 s LYS 8 N -2.55 0.83 0.03 1.57 2.20 -1.19 -5.04 119.74 115.59 2x18 s LYS 8 Ca -0.22 0.56 -0.03 0.00 -0.36 0.00 0.00 55.97 55.92 2x18 s LYS 8 Cb 0.06 0.39 -0.02 0.00 -1.51 0.00 0.00 37.83 36.76 2x18 s LYS 8 CO 0.76 -0.17 0.03 -1.83 -0.36 0.00 0.00 175.35 173.78 2x18 s GLU 9 N -0.32 0.50 0.00 4.03 -1.05 -1.26 -1.06 118.70 119.53 2x18 s GLU 9 Ca -0.05 -0.80 0.00 0.00 -0.15 0.00 0.00 54.97 53.97 2x18 s GLU 9 Cb -0.03 0.19 0.00 0.00 -0.44 0.00 0.00 34.13 33.85 2x18 s GLU 9 CO 0.04 -0.11 0.00 0.41 0.95 0.00 0.00 175.26 176.55 2x18 n GLY 10 N 0.91 0.20 3.73 -3.83 0.00 -0.41 -5.00 105.19 100.79 2x18 n GLY 10 Ca -0.20 -1.17 -0.41 0.00 0.00 0.00 0.00 46.02 44.24 2x18 n GLY 10 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 2x18 s TRP 11 N -2.00 3.59 0.09 1.61 0.52 -1.26 -1.26 118.94 120.22 2x18 s TRP 11 Ca 0.00 1.56 0.01 0.00 0.02 0.00 0.00 56.10 57.69 2x18 s TRP 11 Cb 0.00 -3.27 -0.04 0.00 -1.15 0.00 0.00 33.47 29.01 2x18 s TRP 11 CO 0.00 -0.61 -0.06 0.14 0.02 0.00 0.00 176.95 176.44 2x18 s VAL 12 N 0.25 0.64 -0.11 4.03 -7.23 0.12 -4.93 120.40 113.16 2x18 s VAL 12 Ca 0.52 -1.92 -0.13 0.00 -1.81 0.00 0.00 61.98 58.63 2x18 s VAL 12 Cb -0.28 -1.66 -0.05 0.00 0.56 0.00 0.00 36.38 34.95 2x18 s VAL 12 CO 0.32 -0.89 0.31 -1.10 -0.31 0.00 0.00 175.10 173.44 2x18 s GLN 13 N -3.84 4.08 -0.05 4.82 -1.52 -0.45 -0.39 119.66 122.32 2x18 s GLN 13 Ca 0.11 0.17 0.04 0.00 -1.95 0.00 0.00 55.36 53.72 2x18 s GLN 13 Cb 0.06 -3.35 0.00 0.00 -0.22 0.00 0.00 33.01 29.50 2x18 s GLN 13 CO -0.05 0.41 -0.16 0.21 -0.25 0.00 0.00 175.29 175.45 2x18 s LYS 14 N -0.07 1.81 0.24 2.91 2.20 0.02 -0.61 119.74 126.25 2x18 s LYS 14 Ca 0.19 -0.56 -0.30 0.00 -0.36 0.00 0.00 55.97 54.94 2x18 s LYS 14 Cb -0.14 -1.53 -0.09 0.00 -1.51 0.00 0.00 37.83 34.56 2x18 s LYS 14 CO 0.07 0.17 1.25 1.03 -0.36 0.00 0.00 175.35 177.50 2x18 s ARG 15 N 0.25 4.45 0.86 4.03 0.52 -0.19 -1.13 118.95 127.74 2x18 s ARG 15 Ca -0.08 2.00 -0.11 0.00 -0.52 0.00 0.00 55.73 57.02 2x18 s ARG 15 Cb -0.13 -3.18 0.11 0.00 0.52 0.00 0.00 34.95 32.28 2x18 s ARG 15 CO 0.03 -0.12 1.15 0.20 0.02 0.00 0.00 175.30 176.58 2x18 s GLY 16 N -0.11 1.80 0.02 -3.53 0.00 -0.69 -4.74 107.32 100.07 2x18 s GLY 16 Ca 0.52 0.59 0.23 0.00 0.00 0.00 0.00 44.72 46.06 2x18 s GLY 16 CO 0.42 1.00 1.08 1.18 0.00 0.00 0.00 173.10 176.77 2x18 n GLU 17 N -3.87 0.16 -0.04 2.90 1.02 -1.26 -4.27 120.64 115.27 2x18 n GLU 17 Ca 0.12 -0.01 -0.08 0.00 -0.02 0.00 0.00 57.16 57.17 2x18 n GLU 17 Cb 0.52 -1.55 -0.03 0.00 -0.02 0.00 0.00 31.44 30.36 2x18 n GLU 17 CO 0.00 0.00 0.00 0.66 1.18 0.00 0.00 177.13 178.97 2x18 n TYR 18 N -1.74 0.00 -3.62 -0.32 4.01 -1.26 -4.97 117.16 109.26 2x18 n TYR 18 Ca 0.03 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.41 2x18 n TYR 18 Cb 0.39 -0.36 -0.08 0.00 -0.31 0.00 0.00 39.34 38.98 2x18 n TYR 18 CO 0.00 0.00 0.00 0.42 -0.46 0.00 0.00 176.86 176.82 2x18 s ILE 19 N -2.44 5.35 -1.48 -0.72 1.01 -1.26 -5.00 121.20 116.65 2x18 s ILE 19 Ca -0.18 0.37 0.27 0.00 0.00 0.00 0.00 60.65 61.11 2x18 s ILE 19 Cb 0.04 -3.56 0.49 0.00 0.01 0.00 0.00 42.46 39.45 2x18 s ILE 19 CO 0.25 0.39 1.92 0.29 0.00 0.00 0.00 174.94 177.79 2x18 n LYS 20 N 3.73 0.42 -1.48 2.79 5.02 -1.26 -2.85 118.16 124.53 2x18 n LYS 20 Ca -0.14 0.03 -0.41 0.00 -2.02 0.00 0.00 58.31 55.77 2x18 n LYS 20 Cb 0.52 -1.50 0.01 0.00 -0.02 0.00 0.00 35.03 34.04 2x18 n LYS 20 CO 0.00 0.00 0.00 0.27 -0.52 0.00 0.00 177.40 177.15 2x18 n ASN 21 N -1.26 -0.51 -4.72 4.39 0.23 -1.26 -3.66 115.26 108.46 2x18 n ASN 21 Ca 0.13 0.93 -0.41 0.00 -0.53 0.00 0.00 54.58 54.69 2x18 n ASN 21 Cb 0.20 -1.16 -0.04 0.00 -2.08 0.00 0.00 39.78 36.71 2x18 n ASN 21 CO 0.00 0.00 0.00 0.26 -0.93 0.00 0.00 177.26 176.59 2x18 s TRP 22 N -1.44 3.70 0.04 -2.53 0.52 -1.26 -1.71 118.94 116.26 2x18 s TRP 22 Ca 0.64 1.69 0.02 0.00 0.02 0.00 0.00 56.10 58.47 2x18 s TRP 22 Cb -0.59 -3.14 -0.02 0.00 -1.15 0.00 0.00 33.47 28.56 2x18 s TRP 22 CO 0.57 -0.12 -0.08 1.03 0.02 0.00 0.00 176.95 178.38 2x18 s ARG 23 N 0.40 0.53 0.33 4.98 1.81 -0.28 -4.90 118.95 121.82 2x18 s ARG 23 Ca 0.50 -0.74 -0.29 0.00 -1.72 0.00 0.00 55.73 53.49 2x18 s ARG 23 Cb -0.24 -0.30 -0.10 0.00 -0.45 0.00 0.00 34.95 33.86 2x18 s ARG 23 CO 0.30 0.05 1.34 -2.14 -0.68 0.00 0.00 175.30 174.17 2x18 s PRO 24 N -1.53 4.32 0.00 3.54 0.02 -1.26 -0.79 135.00 139.29 2x18 s PRO 24 Ca -0.10 2.27 -0.01 0.00 0.02 0.00 0.00 61.00 63.18 2x18 s PRO 24 Cb -0.10 -3.06 -0.01 0.00 0.02 0.00 0.00 34.50 31.36 2x18 s PRO 24 CO 0.00 -0.25 0.02 1.03 -0.33 0.00 0.00 177.00 177.48 2x18 s ARG 25 N -1.77 0.18 -0.42 5.54 1.81 0.48 -4.87 118.95 119.90 2x18 s ARG 25 Ca 0.50 -0.23 -0.16 0.00 -1.72 0.00 0.00 55.73 54.13 2x18 s ARG 25 Cb -0.41 0.07 0.03 0.00 -0.45 0.00 0.00 34.95 34.19 2x18 s ARG 25 CO 0.54 -0.03 0.34 -0.47 -0.68 0.00 0.00 175.30 175.00 2x18 s TYR 26 N -0.64 3.22 0.02 -0.53 5.04 -0.26 -0.70 117.35 123.51 2x18 s TYR 26 Ca -0.07 -0.58 0.01 0.00 -2.44 0.00 0.00 57.07 53.99 2x18 s TYR 26 Cb -0.04 -2.71 -0.04 0.00 0.35 0.00 0.00 41.96 39.52 2x18 s TYR 26 CO -0.00 -0.63 0.06 -0.06 -1.34 0.00 0.00 175.55 173.58 2x18 s PHE 27 N 1.77 3.21 -0.13 4.97 0.40 -0.39 -0.34 117.98 127.48 2x18 s PHE 27 Ca 0.06 0.15 0.02 0.00 -0.60 0.00 0.00 56.93 56.56 2x18 s PHE 27 Cb -0.19 -1.69 0.01 0.00 0.51 0.00 0.00 43.02 41.66 2x18 s PHE 27 CO 0.10 0.52 -0.18 -0.51 0.70 0.00 0.00 175.22 175.86 2x18 s LEU 28 N -1.86 1.89 -0.23 -0.37 1.02 0.34 -1.28 118.68 118.19 2x18 s LEU 28 Ca 0.24 -0.51 -0.10 0.00 0.02 0.00 0.00 54.13 53.78 2x18 s LEU 28 Cb -0.12 -1.25 -0.05 0.00 0.02 0.00 0.00 46.19 44.79 2x18 s LEU 28 CO 0.15 0.04 0.13 -0.22 0.02 0.00 0.00 176.35 176.47 2x18 s LEU 29 N 0.94 3.99 0.36 1.79 2.96 -0.23 -1.10 118.68 127.40 2x18 s LEU 29 Ca -0.06 0.08 0.08 0.00 -0.22 0.00 0.00 54.13 54.01 2x18 s LEU 29 Cb -0.15 -2.06 -0.05 0.00 0.50 0.00 0.00 46.19 44.44 2x18 s LEU 29 CO -0.02 0.08 0.12 -0.54 -1.32 0.00 0.00 176.35 174.67 2x18 s LYS 30 N 0.94 2.25 0.38 1.98 1.02 -0.31 -0.11 119.74 125.89 2x18 s LYS 30 Ca 0.06 -1.68 0.28 0.00 0.02 0.00 0.00 55.97 54.65 2x18 s LYS 30 Cb -0.13 -2.06 1.19 0.00 -0.52 0.00 0.00 37.83 36.31 2x18 s LYS 30 CO 0.03 0.06 1.83 1.79 -0.92 0.00 0.00 175.35 178.14 2x18 h THR 31 N 1.58 0.00 -0.17 2.17 1.35 -1.51 -1.65 112.91 114.68 2x18 h THR 31 Ca -0.43 -0.31 0.00 0.00 -0.55 0.00 0.00 66.41 65.12 2x18 h THR 31 Cb 1.25 1.13 0.00 0.00 -1.73 0.00 0.00 68.15 68.80 2x18 h THR 31 CO 0.66 0.00 0.00 -0.90 -0.25 0.00 0.00 175.52 175.03 2x18 n ASP 32 N -2.58 1.45 0.00 5.36 5.75 -1.26 -4.85 116.55 120.43 2x18 n ASP 32 Ca 0.01 -1.73 0.00 0.00 -0.01 0.00 0.00 54.79 53.06 2x18 n ASP 32 Cb 0.24 -0.11 0.00 0.00 -1.03 0.00 0.00 41.12 40.22 2x18 n ASP 32 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2x18 n GLY 33 N 1.06 0.87 3.75 6.12 0.00 -0.62 -4.95 105.19 111.41 2x18 n GLY 33 Ca 0.15 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.76 2x18 n GLY 33 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2x18 s SER 34 N -2.75 7.06 -0.26 1.61 1.04 -1.26 -1.04 113.70 118.10 2x18 s SER 34 Ca 0.00 2.33 0.00 0.00 0.48 0.00 0.00 55.95 58.76 2x18 s SER 34 Cb 0.00 -2.62 0.07 0.00 0.10 0.00 0.00 66.02 63.58 2x18 s SER 34 CO 0.00 -0.37 0.00 0.12 0.98 0.00 0.00 173.24 173.98 2x18 s PHE 35 N -0.42 2.29 -0.11 5.02 5.36 0.07 -1.16 117.98 129.03 2x18 s PHE 35 Ca 0.51 -1.82 0.03 0.00 -0.96 0.00 0.00 56.93 54.69 2x18 s PHE 35 Cb -0.34 -1.73 -0.00 0.00 -0.34 0.00 0.00 43.02 40.61 2x18 s PHE 35 CO 0.40 -0.80 -0.22 0.42 -1.46 0.00 0.00 175.22 173.56 2x18 s ILE 36 N 1.43 2.26 -0.04 3.12 1.01 -0.25 -2.35 121.20 126.37 2x18 s ILE 36 Ca 0.00 -0.95 0.05 0.00 0.00 0.00 0.00 60.65 59.76 2x18 s ILE 36 Cb -0.18 -1.88 -0.02 0.00 0.01 0.00 0.00 42.46 40.39 2x18 s ILE 36 CO -0.10 0.55 -0.20 -0.83 0.00 0.00 0.00 174.94 174.36 2x18 s GLY 37 N 0.34 1.40 0.18 6.18 0.00 0.92 -0.51 107.32 115.83 2x18 s GLY 37 Ca -0.17 -1.04 0.08 0.00 0.00 0.00 0.00 44.72 43.59 2x18 s GLY 37 CO 0.08 -0.79 -0.17 -0.19 0.00 0.00 0.00 173.10 172.03 2x18 s TYR 38 N -0.56 1.80 0.18 1.90 2.02 0.54 -0.13 117.35 123.09 2x18 s TYR 38 Ca 0.08 -0.49 -0.10 0.00 -0.37 0.00 0.00 57.07 56.19 2x18 s TYR 38 Cb -0.11 -0.88 0.08 0.00 -0.40 0.00 0.00 41.96 40.65 2x18 s TYR 38 CO 0.01 0.35 1.68 -0.22 -1.57 0.00 0.00 175.55 175.80 2x18 h LYS 39 N 3.06 1.03 -5.47 -0.62 3.11 -1.89 -0.67 116.57 115.13 2x18 h LYS 39 Ca -0.41 -0.26 -0.51 0.00 -2.81 0.00 0.00 60.65 56.65 2x18 h LYS 39 Cb 1.21 -0.13 -0.14 0.00 -1.00 0.00 0.00 32.23 32.18 2x18 h LYS 39 CO 0.54 0.94 -0.65 -1.21 -2.81 0.00 0.00 179.45 176.27 2x18 s GLU 40 N -5.26 1.65 -0.17 1.90 8.01 -1.26 -4.65 118.70 118.92 2x18 s GLU 40 Ca -0.12 -1.88 -0.29 0.00 0.01 0.00 0.00 54.97 52.69 2x18 s GLU 40 Cb 0.14 -1.17 -0.05 0.00 -4.31 0.00 0.00 34.13 28.74 2x18 s GLU 40 CO 0.83 -0.03 2.02 0.21 0.01 0.00 0.00 175.26 178.30 2x18 s LYS 41 N -3.77 3.49 0.06 1.61 2.20 -1.26 -4.69 119.74 117.38 2x18 s LYS 41 Ca 0.32 2.03 -0.31 0.00 -0.36 0.00 0.00 55.97 57.66 2x18 s LYS 41 Cb 0.06 -4.25 -0.07 0.00 -1.51 0.00 0.00 37.83 32.06 2x18 s LYS 41 CO 0.14 -1.69 1.39 -1.25 -0.36 0.00 0.00 175.35 173.58 2x18 s PRO 42 N 5.58 4.31 0.81 4.03 0.04 -1.26 -5.02 135.00 143.49 2x18 s PRO 42 Ca 0.91 2.02 -0.11 0.00 0.04 0.00 0.00 61.00 63.85 2x18 s PRO 42 Cb -0.33 -3.40 0.08 0.00 0.04 0.00 0.00 34.50 30.89 2x18 s PRO 42 CO 0.35 -0.49 1.09 -0.65 0.04 0.00 0.00 177.00 177.34 2x18 s GLN 43 N 1.69 1.96 0.23 4.56 -0.21 -1.26 -4.88 119.66 121.75 2x18 s GLN 43 Ca 0.64 0.87 -0.06 0.00 0.02 0.00 0.00 55.36 56.83 2x18 s GLN 43 Cb -0.34 -1.89 0.35 0.00 1.00 0.00 0.00 33.01 32.13 2x18 s GLN 43 CO 0.29 -1.77 1.80 -0.44 -2.12 0.00 0.00 175.29 173.05 2x18 h ASP 44 N -1.21 0.59 0.07 5.90 3.32 -2.02 0.38 116.42 123.45 2x18 h ASP 44 Ca -0.47 0.05 0.00 0.00 0.02 0.00 0.00 57.03 56.63 2x18 h ASP 44 Cb 1.26 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 40.75 2x18 h ASP 44 CO 0.55 0.34 0.00 -0.37 -1.72 0.00 0.00 179.24 178.05 2x18 h VAL 45 N 0.71 0.00 0.00 -1.35 -1.51 -2.03 -2.78 116.25 109.29 2x18 h VAL 45 Ca 0.37 -0.03 0.00 0.00 -1.23 0.00 0.00 66.70 65.80 2x18 h VAL 45 Cb 0.33 0.81 0.00 0.00 -2.13 0.00 0.00 31.29 30.31 2x18 h VAL 45 CO -0.24 0.00 -1.21 0.47 -1.23 0.00 0.00 177.57 175.36 2x18 n ASP 46 N -2.72 0.59 -0.19 4.19 8.00 0.13 -4.58 116.55 121.97 2x18 n ASP 46 Ca -0.02 0.08 0.13 0.00 0.71 0.00 0.00 54.79 55.69 2x18 n ASP 46 Cb 0.07 0.87 0.45 0.00 -0.02 0.00 0.00 41.12 42.49 2x18 n ASP 46 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 2x18 h LEU 47 N 0.00 0.50 0.00 0.64 3.38 -1.32 -1.03 115.31 117.48 2x18 h LEU 47 Ca 0.00 0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.99 2x18 h LEU 47 Cb 0.90 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.58 2x18 h LEU 47 CO 0.00 0.27 0.00 -2.65 0.09 0.00 0.00 178.44 176.15 2x18 n PRO 48 N -4.50 0.67 -2.98 1.13 -0.02 -1.26 -4.30 135.00 123.74 2x18 n PRO 48 Ca 0.14 0.01 -0.25 0.00 -2.02 0.00 0.00 63.50 61.39 2x18 n PRO 48 Cb 0.46 -1.50 -0.04 0.00 -0.02 0.00 0.00 33.50 32.40 2x18 n PRO 48 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 2x18 n TYR 49 N -1.06 3.19 -1.68 6.00 4.01 -0.39 -5.09 117.16 122.12 2x18 n TYR 49 Ca 0.17 -3.93 -0.31 0.00 -0.16 0.00 0.00 57.90 53.67 2x18 n TYR 49 Cb 0.11 -0.46 0.04 0.00 -0.31 0.00 0.00 39.34 38.71 2x18 n TYR 49 CO 0.00 0.00 0.00 -1.25 -0.46 0.00 0.00 176.86 175.15 2x18 s PRO 50 N -3.25 3.12 0.23 -0.72 0.04 -1.26 -4.88 135.00 128.28 2x18 s PRO 50 Ca 0.47 0.93 0.21 0.00 0.04 0.00 0.00 61.00 62.65 2x18 s PRO 50 Cb 0.30 -2.01 0.04 0.00 0.04 0.00 0.00 34.50 32.87 2x18 s PRO 50 CO -0.13 -0.95 1.14 -0.07 0.04 0.00 0.00 177.00 177.03 2x18 h LEU 51 N -0.51 0.00 -7.64 -3.56 3.38 -0.88 -3.47 115.31 102.62 2x18 h LEU 51 Ca -0.44 0.00 -0.22 0.00 0.09 0.00 0.00 57.88 57.31 2x18 h LEU 51 Cb 1.21 0.00 -0.28 0.00 0.09 0.00 0.00 40.66 41.68 2x18 h LEU 51 CO 0.58 0.16 -0.64 0.20 0.09 0.00 0.00 178.44 178.83 2x18 s ASN 52 N -5.70 -0.07 -0.29 -0.43 -0.87 -0.62 -4.97 114.94 101.99 2x18 s ASN 52 Ca 0.01 0.15 0.03 0.00 -1.57 0.00 0.00 52.86 51.48 2x18 s ASN 52 Cb 0.08 0.14 0.20 0.00 -0.02 0.00 0.00 41.25 41.65 2x18 s ASN 52 CO 0.77 -0.04 0.60 0.21 -2.57 0.00 0.00 177.10 176.07 2x18 s ASN 53 N 0.13 -1.54 0.14 -1.22 2.47 -1.26 -0.05 114.94 113.61 2x18 s ASN 53 Ca -0.01 0.43 -0.02 0.00 0.42 0.00 0.00 52.86 53.69 2x18 s ASN 53 Cb -0.01 2.08 -0.04 0.00 -1.45 0.00 0.00 41.25 41.83 2x18 s ASN 53 CO -0.00 -0.28 0.09 0.72 -3.72 0.00 0.00 177.10 173.91 2x18 s PHE 54 N 2.84 0.83 -0.02 0.43 -0.12 -0.99 -4.99 117.98 115.96 2x18 s PHE 54 Ca 0.14 -1.19 -0.05 0.00 -0.05 0.00 0.00 56.93 55.78 2x18 s PHE 54 Cb -0.12 -0.43 -0.04 0.00 -0.63 0.00 0.00 43.02 41.80 2x18 s PHE 54 CO -0.24 -0.56 0.21 0.45 -0.05 0.00 0.00 175.22 175.03 2x18 s SER 55 N -3.05 6.42 0.00 1.98 0.15 -1.26 -0.75 113.70 117.20 2x18 s SER 55 Ca 0.25 0.45 0.21 0.00 0.70 0.00 0.00 55.95 57.55 2x18 s SER 55 Cb 0.07 -2.05 0.53 0.00 -1.71 0.00 0.00 66.02 62.86 2x18 s SER 55 CO 0.03 0.28 1.45 1.33 1.20 0.00 0.00 173.24 177.52 2x18 n VAL 56 N 1.17 0.59 -1.60 4.45 0.24 -0.20 -4.95 118.33 118.02 2x18 n VAL 56 Ca -0.12 -0.70 -0.48 0.00 -2.04 0.00 0.00 64.34 60.99 2x18 n VAL 56 Cb 0.53 0.60 -0.04 0.00 -1.47 0.00 0.00 33.84 33.46 2x18 n VAL 56 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2x18 n ALA 57 N 1.17 -0.36 -2.23 2.33 0.00 -1.26 -1.97 120.51 118.20 2x18 n ALA 57 Ca 0.19 0.46 -0.16 0.00 0.00 0.00 0.00 53.44 53.93 2x18 n ALA 57 Cb 0.51 -2.09 -0.02 0.00 0.00 0.00 0.00 19.45 17.85 2x18 n ALA 57 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 2x18 n LYS 58 N 1.93 -1.85 -1.51 0.00 5.02 -1.26 -4.95 118.16 115.53 2x18 n LYS 58 Ca 0.15 0.82 -0.31 0.00 -2.02 0.00 0.00 58.31 56.95 2x18 n LYS 58 Cb 0.26 -5.39 0.06 0.00 -0.02 0.00 0.00 35.03 29.94 2x18 n LYS 58 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2x18 s GLN 60 N -4.96 2.57 0.00 0.00 -0.21 0.62 -4.97 119.66 112.71 2x18 s GLN 60 Ca 0.59 -0.71 0.06 0.00 0.02 0.00 0.00 55.36 55.32 2x18 s GLN 60 Cb -0.15 -2.51 -0.02 0.00 1.00 0.00 0.00 33.01 31.33 2x18 s GLN 60 CO 0.55 0.60 -0.19 -0.51 -2.12 0.00 0.00 175.29 173.62 2x18 s LEU 61 N -1.42 2.08 -0.00 2.90 1.43 -1.26 -1.04 118.68 121.36 2x18 s LEU 61 Ca 0.17 -0.39 0.04 0.00 -1.03 0.00 0.00 54.13 52.92 2x18 s LEU 61 Cb -0.11 -0.94 -0.01 0.00 0.03 0.00 0.00 46.19 45.16 2x18 s LEU 61 CO 0.08 0.20 -0.11 -0.04 0.23 0.00 0.00 176.35 176.70 2x18 s MET 62 N -0.66 0.87 -0.13 1.70 -1.94 -0.53 -5.00 119.30 113.61 2x18 s MET 62 Ca 0.07 -0.45 -0.01 0.00 -1.71 0.00 0.00 55.69 53.59 2x18 s MET 62 Cb -0.08 -0.84 -0.02 0.00 2.01 0.00 0.00 34.83 35.90 2x18 s MET 62 CO 0.00 0.23 -0.11 0.15 -0.01 0.00 0.00 175.02 175.28 2x18 s LYS 63 N -0.42 3.38 0.10 2.03 1.02 -1.26 -0.82 119.74 123.77 2x18 s LYS 63 Ca 0.03 -0.64 -0.01 0.00 0.02 0.00 0.00 55.97 55.37 2x18 s LYS 63 Cb -0.05 -2.68 -0.04 0.00 -0.52 0.00 0.00 37.83 34.54 2x18 s LYS 63 CO -0.00 0.26 0.03 0.95 -0.92 0.00 0.00 175.35 175.67 2x18 s THR 64 N 0.24 0.14 -0.25 2.17 -4.23 -0.88 -5.03 115.64 107.80 2x18 s THR 64 Ca -0.07 -1.86 0.02 0.00 -1.18 0.00 0.00 61.69 58.59 2x18 s THR 64 Cb -0.15 -1.86 0.02 0.00 1.34 0.00 0.00 72.50 71.85 2x18 s THR 64 CO 0.05 -0.65 0.59 -0.62 -0.54 0.00 0.00 174.62 173.45 2x18 n GLU 65 N -0.03 -0.54 -3.84 3.99 -0.58 -1.26 -1.68 120.64 116.69 2x18 n GLU 65 Ca -0.08 -0.67 -0.12 0.00 -0.42 0.00 0.00 57.16 55.86 2x18 n GLU 65 Cb 0.63 -1.04 -0.14 0.00 -0.57 0.00 0.00 31.44 30.32 2x18 n GLU 65 CO 0.00 0.00 0.00 1.03 -0.48 0.00 0.00 177.13 177.68 2x18 s ARG 66 N -0.21 0.06 0.54 3.49 1.81 -1.26 -2.59 118.95 120.79 2x18 s ARG 66 Ca 0.02 0.10 0.33 0.00 -1.72 0.00 0.00 55.73 54.46 2x18 s ARG 66 Cb 0.02 0.01 1.32 0.00 -0.45 0.00 0.00 34.95 35.84 2x18 s ARG 66 CO 0.03 -0.02 1.97 -1.00 -0.68 0.00 0.00 175.30 175.59 2x18 h PRO 67 N 6.17 0.00 -6.00 3.54 0.13 -2.04 -3.49 132.00 130.31 2x18 h PRO 67 Ca -0.26 0.00 -0.68 0.00 -0.87 0.00 0.00 66.00 64.19 2x18 h PRO 67 Cb 1.20 0.00 -0.25 0.00 0.13 0.00 0.00 31.00 32.07 2x18 h PRO 67 CO 0.47 0.02 -0.78 0.15 -0.23 0.00 0.00 178.00 177.63 2x18 s LYS 68 N -3.67 2.76 0.71 0.86 -0.14 -1.24 -5.11 119.74 113.91 2x18 s LYS 68 Ca 0.01 -0.72 -0.16 0.00 -1.36 0.00 0.00 55.97 53.74 2x18 s LYS 68 Cb 0.09 -2.42 0.02 0.00 -1.68 0.00 0.00 37.83 33.84 2x18 s LYS 68 CO 0.55 0.47 1.25 -2.30 -0.76 0.00 0.00 175.35 174.57 2x18 n PRO 69 N 2.75 0.76 -3.43 -1.68 -0.02 -1.07 -3.66 135.00 128.65 2x18 n PRO 69 Ca -0.17 0.32 -0.20 0.00 -2.02 0.00 0.00 63.50 61.43 2x18 n PRO 69 Cb 0.52 -2.49 0.08 0.00 -0.02 0.00 0.00 33.50 31.59 2x18 n PRO 69 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 2x18 n ASN 70 N -2.41 -4.59 -4.86 2.55 3.02 -1.24 -4.56 115.26 103.16 2x18 n ASN 70 Ca 0.15 -0.52 -0.36 0.00 -0.03 0.00 0.00 54.58 53.83 2x18 n ASN 70 Cb 0.49 -4.66 -0.06 0.00 -0.61 0.00 0.00 39.78 34.95 2x18 n ASN 70 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 2x18 s THR 71 N -3.30 5.15 0.02 3.41 2.01 -0.68 -2.03 115.64 120.23 2x18 s THR 71 Ca 0.35 0.47 0.03 0.00 0.31 0.00 0.00 61.69 62.85 2x18 s THR 71 Cb -0.15 -3.63 -0.02 0.00 0.01 0.00 0.00 72.50 68.72 2x18 s THR 71 CO 0.66 0.40 -0.10 0.72 -0.69 0.00 0.00 174.62 175.62 2x18 s PHE 72 N -1.27 0.87 -0.09 4.92 -0.12 -0.06 -2.08 117.98 120.15 2x18 s PHE 72 Ca 0.28 -0.30 0.03 0.00 -0.05 0.00 0.00 56.93 56.89 2x18 s PHE 72 Cb -0.14 -0.53 0.01 0.00 -0.63 0.00 0.00 43.02 41.73 2x18 s PHE 72 CO 0.15 -0.01 -0.17 0.42 -0.05 0.00 0.00 175.22 175.57 2x18 s ILE 73 N -0.70 1.52 -0.09 -4.49 1.01 -0.00 -1.07 121.20 117.37 2x18 s ILE 73 Ca -0.01 -0.69 0.01 0.00 0.00 0.00 0.00 60.65 59.96 2x18 s ILE 73 Cb -0.06 -1.36 -0.02 0.00 0.01 0.00 0.00 42.46 41.02 2x18 s ILE 73 CO 0.00 0.44 -0.11 -0.63 0.00 0.00 0.00 174.94 174.65 2x18 s ILE 74 N 0.68 3.33 -0.04 2.92 1.01 0.21 -1.46 121.20 127.85 2x18 s ILE 74 Ca -0.13 -0.59 0.02 0.00 0.00 0.00 0.00 60.65 59.94 2x18 s ILE 74 Cb -0.16 -2.37 0.01 0.00 0.01 0.00 0.00 42.46 39.95 2x18 s ILE 74 CO 0.03 0.56 -0.08 -0.60 0.00 0.00 0.00 174.94 174.86 2x18 s ARG 75 N -0.27 1.09 0.04 2.79 6.06 -0.21 -0.91 118.95 127.54 2x18 s ARG 75 Ca 0.03 -0.24 0.07 0.00 -2.50 0.00 0.00 55.73 53.09 2x18 s ARG 75 Cb -0.13 -1.00 -0.03 0.00 0.06 0.00 0.00 34.95 33.86 2x18 s ARG 75 CO 0.03 0.00 -0.21 0.00 -2.50 0.00 0.00 175.30 172.62 2x18 h LEU 77 N 4.89 0.26 -0.21 0.00 5.85 -1.92 -2.04 115.31 122.13 2x18 h LEU 77 Ca -0.43 0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.40 2x18 h LEU 77 Cb 1.16 0.09 0.00 0.00 0.37 0.00 0.00 40.66 42.28 2x18 h LEU 77 CO 0.44 0.10 0.00 0.00 -0.34 0.00 0.00 178.44 178.64 2x18 n GLN 78 N -5.01 1.14 -1.81 1.25 0.00 -1.26 -4.46 117.38 107.23 2x18 n GLN 78 Ca 0.14 -0.21 -0.41 0.00 0.00 0.00 0.00 57.00 56.52 2x18 n GLN 78 Cb 0.41 -1.40 -0.01 0.00 0.00 0.00 0.00 30.24 29.24 2x18 n GLN 78 CO 0.00 0.00 0.00 0.91 0.00 0.00 0.00 177.06 177.97 2x18 n TRP 79 N -0.66 2.85 0.50 2.61 8.01 -0.77 -4.74 117.44 125.25 2x18 n TRP 79 Ca 0.18 -2.93 0.13 0.00 -1.31 0.00 0.00 57.50 53.57 2x18 n TRP 79 Cb 0.14 -2.23 0.43 0.00 -2.01 0.00 0.00 31.31 27.64 2x18 n TRP 79 CO 0.00 0.00 0.00 1.79 -1.01 0.00 0.00 177.69 178.47 2x18 h THR 80 N 3.32 0.00 0.00 -0.99 1.35 -1.85 0.18 112.91 114.91 2x18 h THR 80 Ca 0.65 -0.43 -0.04 0.00 -0.55 0.00 0.00 66.41 66.04 2x18 h THR 80 Cb 0.45 1.34 -0.01 0.00 -1.73 0.00 0.00 68.15 68.21 2x18 h THR 80 CO 1.70 0.00 -0.46 0.74 -0.25 0.00 0.00 175.52 177.25 2x18 h THR 81 N 0.00 0.27 0.00 6.82 2.02 -1.98 -3.40 112.91 116.64 2x18 h THR 81 Ca 0.00 -1.28 -0.15 0.00 0.77 0.00 0.00 66.41 65.75 2x18 h THR 81 Cb 0.62 0.59 -0.02 0.00 -1.74 0.00 0.00 68.15 67.59 2x18 h THR 81 CO 0.00 0.09 -0.96 -0.37 0.37 0.00 0.00 175.52 174.65 2x18 h VAL 82 N -1.00 0.87 0.00 3.16 -1.51 -1.93 -3.48 116.25 112.36 2x18 h VAL 82 Ca -0.05 -2.36 0.00 0.00 -1.23 0.00 0.00 66.70 63.06 2x18 h VAL 82 Cb 0.54 2.36 0.00 0.00 -2.13 0.00 0.00 31.29 32.05 2x18 h VAL 82 CO -0.03 0.50 0.00 -0.38 -1.23 0.00 0.00 177.57 176.42 2x18 n ILE 83 N -3.12 0.00 -4.02 7.19 2.08 0.62 -4.79 119.36 117.33 2x18 n ILE 83 Ca -0.03 0.00 -0.08 0.00 0.56 0.00 0.00 62.75 63.20 2x18 n ILE 83 Cb 0.82 0.00 -0.09 0.00 -0.75 0.00 0.00 39.64 39.62 2x18 n ILE 83 CO 0.00 0.00 0.00 -1.83 0.56 0.00 0.00 176.55 175.28 2x18 s GLU 84 N 0.00 0.67 -0.05 0.38 -1.05 -1.26 -4.29 118.70 113.09 2x18 s GLU 84 Ca 0.00 -1.14 0.05 0.00 -0.15 0.00 0.00 54.97 53.73 2x18 s GLU 84 Cb 0.00 0.25 -0.02 0.00 -0.44 0.00 0.00 34.13 33.92 2x18 s GLU 84 CO 0.00 -0.15 -0.22 1.03 0.95 0.00 0.00 175.26 176.87 2x18 s ARG 85 N -3.88 2.50 -0.07 -4.83 0.52 -0.09 -4.97 118.95 108.14 2x18 s ARG 85 Ca 0.06 -0.85 0.03 0.00 -0.52 0.00 0.00 55.73 54.46 2x18 s ARG 85 Cb 0.07 -2.22 0.01 0.00 0.52 0.00 0.00 34.95 33.33 2x18 s ARG 85 CO -0.10 0.47 -0.16 0.99 0.02 0.00 0.00 175.30 176.52 2x18 s THR 86 N -0.36 1.40 0.06 0.02 2.01 -1.26 -0.62 115.64 116.89 2x18 s THR 86 Ca 0.02 -0.64 0.03 0.00 0.31 0.00 0.00 61.69 61.41 2x18 s THR 86 Cb -0.12 -1.24 -0.03 0.00 0.01 0.00 0.00 72.50 71.12 2x18 s THR 86 CO 0.02 0.41 -0.09 -0.36 -0.69 0.00 0.00 174.62 173.91 2x18 s PHE 87 N 0.48 0.84 0.05 4.92 0.08 -0.23 -1.02 117.98 123.09 2x18 s PHE 87 Ca -0.14 -0.53 -0.06 0.00 0.12 0.00 0.00 56.93 56.33 2x18 s PHE 87 Cb -0.16 -0.49 -0.01 0.00 -0.57 0.00 0.00 43.02 41.79 2x18 s PHE 87 CO 0.05 -0.05 0.11 -3.38 -0.10 0.00 0.00 175.22 171.85 2x18 s HIS 88 N -1.57 0.21 0.36 0.36 -3.43 0.22 -0.88 115.29 110.57 2x18 s HIS 88 Ca -0.06 -0.54 0.03 0.00 -0.80 0.00 0.00 55.06 53.70 2x18 s HIS 88 Cb -0.09 -0.14 -0.05 0.00 -1.43 0.00 0.00 32.58 30.88 2x18 s HIS 88 CO 0.01 -0.40 0.08 0.14 -2.00 0.00 0.00 174.74 172.57 2x18 s VAL 89 N -2.91 0.93 -0.58 -5.38 -7.23 -0.86 -1.33 120.40 103.04 2x18 s VAL 89 Ca -0.02 -2.00 0.24 0.00 -1.81 0.00 0.00 61.98 58.39 2x18 s VAL 89 Cb 0.01 -2.59 0.26 0.00 0.56 0.00 0.00 36.38 34.61 2x18 s VAL 89 CO -0.06 0.00 1.61 -0.78 -0.31 0.00 0.00 175.10 175.56 2x18 h ASP 90 N 1.97 0.00 -4.70 4.85 3.58 -1.92 -3.43 116.42 116.77 2x18 h ASP 90 Ca -0.39 -0.03 -0.26 0.00 0.42 0.00 0.00 57.03 56.78 2x18 h ASP 90 Cb 1.26 0.00 -0.19 0.00 1.72 0.00 0.00 39.33 42.12 2x18 h ASP 90 CO 0.64 0.01 -0.72 0.42 -2.88 0.00 0.00 179.24 176.72 2x18 s THR 91 N -3.17 0.61 0.33 2.25 -4.23 -1.26 -5.03 115.64 105.13 2x18 s THR 91 Ca 0.08 -1.41 0.05 0.00 -1.18 0.00 0.00 61.69 59.24 2x18 s THR 91 Cb 0.10 -1.02 0.12 0.00 1.34 0.00 0.00 72.50 73.03 2x18 s THR 91 CO 0.65 -0.56 1.82 1.55 -0.54 0.00 0.00 174.62 177.54 2x18 h PRO 92 N 3.92 0.42 -0.60 3.99 0.13 -1.94 -2.67 132.00 135.24 2x18 h PRO 92 Ca -0.36 -0.12 0.03 0.00 -0.87 0.00 0.00 66.00 64.69 2x18 h PRO 92 Cb 1.19 -0.04 -0.04 0.00 0.13 0.00 0.00 31.00 32.23 2x18 h PRO 92 CO 0.50 0.56 0.36 0.93 -0.23 0.00 0.00 178.00 180.11 2x18 h GLU 93 N 0.38 0.68 -0.59 0.86 3.07 -2.00 -1.13 114.58 115.85 2x18 h GLU 93 Ca 0.07 -0.04 -0.07 0.00 -0.50 0.00 0.00 59.36 58.82 2x18 h GLU 93 Cb 0.49 -0.15 -0.02 0.00 -0.84 0.00 0.00 28.75 28.22 2x18 h GLU 93 CO 0.03 0.45 0.07 1.49 -1.40 0.00 0.00 179.01 179.65 2x18 h GLU 94 N 0.70 0.97 -0.41 2.33 4.57 -1.95 -2.12 114.58 118.68 2x18 h GLU 94 Ca 0.25 -0.25 -0.01 0.00 -1.18 0.00 0.00 59.36 58.17 2x18 h GLU 94 Cb 0.05 -0.12 -0.02 0.00 -0.16 0.00 0.00 28.75 28.50 2x18 h GLU 94 CO -0.11 0.91 0.23 -0.09 -1.18 0.00 0.00 179.01 178.77 2x18 h ARG 95 N 0.91 0.56 -0.23 1.92 1.12 -1.07 -1.64 114.38 115.94 2x18 h ARG 95 Ca 0.18 -0.06 -0.09 0.00 -1.11 0.00 0.00 59.98 58.90 2x18 h ARG 95 Cb 0.43 -0.11 -0.01 0.00 -0.01 0.00 0.00 29.97 30.26 2x18 h ARG 95 CO 0.01 0.44 -0.25 1.49 -3.11 0.00 0.00 179.97 178.55 2x18 h GLU 96 N 0.53 0.44 -0.35 0.20 4.57 -1.03 -1.43 114.58 117.51 2x18 h GLU 96 Ca 0.14 -0.16 0.02 0.00 -1.18 0.00 0.00 59.36 58.18 2x18 h GLU 96 Cb 0.03 -0.03 -0.03 0.00 -0.16 0.00 0.00 28.75 28.57 2x18 h GLU 96 CO -0.03 0.66 0.19 0.93 -1.18 0.00 0.00 179.01 179.59 2x18 h GLU 97 N 0.39 0.39 -0.18 1.92 5.08 -0.98 0.74 114.58 121.93 2x18 h GLU 97 Ca 0.06 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.38 2x18 h GLU 97 Cb 0.65 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.80 2x18 h GLU 97 CO 0.05 0.25 0.06 -1.49 -1.00 0.00 0.00 179.01 176.88 2x18 h TRP 98 N 0.40 0.28 -0.15 4.33 4.06 -0.73 -1.45 115.95 122.69 2x18 h TRP 98 Ca 0.14 -0.03 -0.13 0.00 2.06 0.00 0.00 58.89 60.94 2x18 h TRP 98 Cb 0.02 -0.08 -0.01 0.00 -1.00 0.00 0.00 29.16 28.09 2x18 h TRP 98 CO -0.08 0.36 -0.46 1.79 -3.56 0.00 0.00 178.44 176.49 2x18 h THR 99 N 0.11 1.32 -0.37 1.49 1.35 -1.12 0.05 112.91 115.74 2x18 h THR 99 Ca 0.06 -1.65 -0.01 0.00 -0.55 0.00 0.00 66.41 64.25 2x18 h THR 99 Cb 0.21 1.71 -0.02 0.00 -1.73 0.00 0.00 68.15 68.33 2x18 h THR 99 CO -0.00 0.50 0.18 -0.33 -0.25 0.00 0.00 175.52 175.62 2x18 h GLU 100 N 0.30 0.54 -0.12 4.72 5.08 -0.77 -1.67 114.58 122.65 2x18 h GLU 100 Ca 0.02 -0.08 -0.01 0.00 -1.00 0.00 0.00 59.36 58.29 2x18 h GLU 100 Cb 0.92 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 30.07 2x18 h GLU 100 CO 0.08 0.48 0.04 0.00 -1.00 0.00 0.00 179.01 178.60 2x18 h ALA 101 N 1.03 0.16 -0.16 3.43 0.00 -0.98 -0.93 119.26 121.82 2x18 h ALA 101 Ca 0.13 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 2x18 h ALA 101 Cb 0.11 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 2x18 h ALA 101 CO -0.02 -0.23 0.08 0.82 0.00 0.00 0.00 179.25 179.91 2x18 h ILE 102 N 0.02 1.12 -0.64 0.00 2.04 -0.98 -0.37 117.51 118.69 2x18 h ILE 102 Ca 0.04 -0.33 -0.04 0.00 1.00 0.00 0.00 64.86 65.53 2x18 h ILE 102 Cb 0.21 1.04 -0.03 0.00 -0.74 0.00 0.00 36.82 37.31 2x18 h ILE 102 CO -0.00 0.11 0.22 -0.61 0.00 0.00 0.00 178.15 177.87 2x18 h GLN 103 N 0.14 0.95 -0.44 2.37 5.75 -1.10 -1.52 115.11 121.26 2x18 h GLN 103 Ca 0.06 -0.17 -0.15 0.00 -0.15 0.00 0.00 58.65 58.23 2x18 h GLN 103 Cb 0.10 -0.15 -0.01 0.00 1.07 0.00 0.00 27.48 28.49 2x18 h GLN 103 CO -0.01 0.80 -0.30 0.00 -2.65 0.00 0.00 178.83 176.67 2x18 h ALA 104 N 1.31 0.63 -0.01 3.38 0.00 -0.86 0.68 119.26 124.39 2x18 h ALA 104 Ca 0.21 -0.43 0.03 0.00 0.00 0.00 0.00 54.91 54.72 2x18 h ALA 104 Cb 0.23 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.85 2x18 h ALA 104 CO -0.01 0.68 -0.17 0.28 0.00 0.00 0.00 179.25 180.02 2x18 h VAL 105 N 0.82 0.58 -0.88 0.00 2.07 -0.94 -1.57 116.25 116.33 2x18 h VAL 105 Ca 0.09 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.65 2x18 h VAL 105 Cb 0.89 0.58 -0.06 0.00 -1.52 0.00 0.00 31.29 31.19 2x18 h VAL 105 CO 0.08 0.00 0.56 0.00 0.02 0.00 0.00 177.57 178.23 2x18 h ALA 106 N 0.65 1.19 -0.46 1.67 0.00 -1.04 -1.57 119.26 119.69 2x18 h ALA 106 Ca 0.06 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.90 2x18 h ALA 106 Cb 0.35 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 2x18 h ALA 106 CO -0.17 0.37 0.13 -0.44 0.00 0.00 0.00 179.25 179.14 2x18 h ASP 107 N 1.06 0.68 -0.37 0.00 3.32 -0.67 -1.77 116.42 118.68 2x18 h ASP 107 Ca 0.37 -0.22 -0.07 0.00 0.02 0.00 0.00 57.03 57.12 2x18 h ASP 107 Cb 0.08 -0.18 -0.02 0.00 0.22 0.00 0.00 39.33 39.43 2x18 h ASP 107 CO -0.14 0.72 -0.02 0.03 -1.72 0.00 0.00 179.24 178.11 2x18 h ARG 108 N 0.60 0.76 -0.72 3.56 3.08 -0.89 -2.26 114.38 118.51 2x18 h ARG 108 Ca 0.15 -0.21 -0.06 0.00 0.07 0.00 0.00 59.98 59.92 2x18 h ARG 108 Cb 0.30 -0.09 -0.03 0.00 0.08 0.00 0.00 29.97 30.23 2x18 h ARG 108 CO -0.00 0.78 0.20 -0.07 -1.07 0.00 0.00 179.97 179.81 2x18 h LEU 109 N 0.70 1.07 -0.56 3.04 3.38 -1.06 -1.41 115.31 120.46 2x18 h LEU 109 Ca 0.14 -0.22 0.09 0.00 0.09 0.00 0.00 57.88 57.97 2x18 h LEU 109 Cb 0.46 -0.28 -0.07 0.00 0.09 0.00 0.00 40.66 40.86 2x18 h LEU 109 CO 0.02 1.01 0.19 -0.61 0.09 0.00 0.00 178.44 179.14 2x18 h GLN 110 N 1.08 0.36 -0.16 1.13 5.75 -0.75 0.34 115.11 122.85 2x18 h GLN 110 Ca 0.23 -0.02 -0.00 0.00 -0.15 0.00 0.00 58.65 58.71 2x18 h GLN 110 Cb 0.34 -0.08 -0.01 0.00 1.07 0.00 0.00 27.48 28.80 2x18 h GLN 110 CO -0.00 0.23 0.10 0.00 -2.65 0.00 0.00 178.83 176.51 2x18 h ARG 111 N 0.37 0.21 -0.75 1.69 -0.00 -1.09 -2.63 114.38 112.18 2x18 h ARG 111 Ca 0.28 -0.02 -0.01 0.00 -0.50 0.00 0.00 59.98 59.73 2x18 h ARG 111 Cb 0.34 -0.05 -0.04 0.00 0.00 0.00 0.00 29.97 30.23 2x18 h ARG 111 CO -0.30 0.18 0.42 1.96 0.00 0.00 0.00 179.97 182.23 2x18 h GLN 112 N 0.19 1.04 -0.05 0.04 4.20 -0.65 -1.69 115.11 118.19 2x18 h GLN 112 Ca 0.06 -0.12 0.02 0.00 0.06 0.00 0.00 58.65 58.67 2x18 h GLN 112 Cb 0.02 -0.21 -0.00 0.00 0.30 0.00 0.00 27.48 27.59 2x18 h GLN 112 CO -0.01 0.76 0.07 0.93 -0.67 0.00 0.00 178.83 179.91 2x18 h GLU 113 N 1.03 0.00 -0.01 1.46 5.08 -0.76 -2.33 114.58 119.05 2x18 h GLU 113 Ca 0.26 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.62 2x18 h GLU 113 Cb 0.02 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.27 2x18 h GLU 113 CO -0.04 0.00 -0.31 0.39 -1.00 0.00 0.00 179.01 178.04 2x18 n GLU 114 N -3.75 1.04 0.00 2.33 1.02 -0.65 -4.47 120.64 116.15 2x18 n GLU 114 Ca -0.02 -0.72 0.16 0.00 -0.02 0.00 0.00 57.16 56.56 2x18 n GLU 114 Cb 0.16 -1.49 0.89 0.00 -0.02 0.00 0.00 31.44 30.99 2x18 n GLU 114 CO 0.00 0.00 0.00 -0.85 1.18 0.00 0.00 177.13 177.46 2x18 n GLU 115 N -0.35 0.93 -0.14 3.49 0.28 -0.88 -2.01 120.64 121.96 2x18 n GLU 115 Ca 0.12 -0.05 0.04 0.00 -0.16 0.00 0.00 57.16 57.11 2x18 n GLU 115 Cb 0.39 -1.50 0.12 0.00 1.43 0.00 0.00 31.44 31.89 2x18 n GLU 115 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 2x18 n ARG 116 N -0.99 2.89 -3.07 3.44 1.74 -1.26 -4.98 116.66 114.43 2x18 n ARG 116 Ca 0.22 -1.96 -0.40 0.00 -0.77 0.00 0.00 57.85 54.95 2x18 n ARG 116 Cb 0.14 -1.23 -0.05 0.00 -1.02 0.00 0.00 32.46 30.31 2x18 n ARG 116 CO 0.00 0.00 0.00 -1.64 -1.52 0.00 0.00 177.63 174.47 2x18 s MET 117 N -1.11 4.43 0.00 5.56 -1.94 -0.85 -5.25 119.30 120.14 2x18 s MET 117 Ca 0.18 0.87 0.18 0.00 -1.71 0.00 0.00 55.69 55.22 2x18 s MET 117 Cb 0.10 -3.42 1.08 0.00 2.01 0.00 0.00 34.83 34.60 2x18 s MET 117 CO 0.11 0.15 1.48 0.09 -0.01 0.00 0.00 175.02 176.83