#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pnx s PHE 6 N 0.00 3.30 0.58 2.11 2.99 -1.26 -4.32 117.98 121.38 1pnx s PHE 6 Ca 0.00 0.97 -0.09 0.00 0.00 0.00 0.00 56.93 57.81 1pnx s PHE 6 Cb 0.00 -2.94 -0.03 0.00 0.00 0.00 0.00 43.02 40.05 1pnx s PHE 6 CO 0.00 -0.36 0.95 -2.00 -0.00 0.00 0.00 175.22 173.82 1pnx s GLU 7 N 2.65 3.48 -0.23 0.44 2.12 0.24 -4.86 118.70 122.54 1pnx s GLU 7 Ca 0.30 0.51 -0.04 0.00 0.36 0.00 0.00 54.97 56.11 1pnx s GLU 7 Cb -0.15 -2.18 0.08 0.00 0.26 0.00 0.00 34.13 32.14 1pnx s GLU 7 CO 0.08 -0.50 0.09 -2.00 -0.54 0.00 0.00 175.26 172.39 1pnx s GLU 8 N -5.05 0.30 -0.10 4.30 2.12 -1.26 -2.16 118.70 116.84 1pnx s GLU 8 Ca 0.53 -0.42 -0.04 0.00 0.36 0.00 0.00 54.97 55.40 1pnx s GLU 8 Cb -0.11 -1.68 -0.04 0.00 0.26 0.00 0.00 34.13 32.57 1pnx s GLU 8 CO 0.50 -0.82 0.06 0.15 -0.54 0.00 0.00 175.26 174.61 1pnx s LYS 9 N 2.01 3.19 -0.40 4.30 1.02 -0.30 -4.97 119.74 124.59 1pnx s LYS 9 Ca 0.05 -0.29 -0.12 0.00 0.02 0.00 0.00 55.97 55.63 1pnx s LYS 9 Cb -0.16 -2.96 0.04 0.00 -0.52 0.00 0.00 37.83 34.22 1pnx s LYS 9 CO -0.20 0.72 0.25 1.41 -0.92 0.00 0.00 175.35 176.61 1pnx s MET 10 N -0.91 2.81 0.05 1.68 -2.45 -1.26 0.13 119.30 119.35 1pnx s MET 10 Ca 0.14 -1.18 -0.31 0.00 -1.25 0.00 0.00 55.69 53.09 1pnx s MET 10 Cb -0.12 -3.82 -0.18 0.00 1.25 0.00 0.00 34.83 31.97 1pnx s MET 10 CO 0.03 -0.80 1.49 0.82 1.05 0.00 0.00 175.02 177.61 1pnx h ILE 11 N 5.88 0.36 -1.84 10.11 1.08 -1.44 -3.47 117.51 128.19 1pnx h ILE 11 Ca -0.25 -0.14 -0.01 0.00 -0.39 0.00 0.00 64.86 64.07 1pnx h ILE 11 Cb 1.10 0.41 -0.21 0.00 -3.07 0.00 0.00 36.82 35.06 1pnx h ILE 11 CO 0.72 0.02 0.31 -1.48 -0.69 0.00 0.00 178.15 177.03 1pnx s LEU 12 N -9.90 -0.57 -0.08 1.44 -0.00 -1.22 -4.96 118.68 103.39 1pnx s LEU 12 Ca -0.17 0.70 0.01 0.00 -0.00 0.00 0.00 54.13 54.67 1pnx s LEU 12 Cb 0.03 2.29 0.02 0.00 -0.00 0.00 0.00 46.19 48.53 1pnx s LEU 12 CO 0.58 -0.47 -0.08 0.27 -0.00 0.00 0.00 176.35 176.66 1pnx s ILE 13 N -0.92 0.92 0.25 1.48 -4.36 -1.26 -0.70 121.20 116.60 1pnx s ILE 13 Ca -0.06 -0.28 0.11 0.00 -0.26 0.00 0.00 60.65 60.16 1pnx s ILE 13 Cb -0.01 -0.91 -0.05 0.00 1.25 0.00 0.00 42.46 42.74 1pnx s ILE 13 CO 0.06 0.33 -0.15 0.00 0.24 0.00 0.00 174.94 175.41 1pnx s ARG 14 N 1.27 1.83 0.17 0.37 1.70 -0.50 -4.96 118.95 118.83 1pnx s ARG 14 Ca -0.04 -1.58 0.20 0.00 -0.47 0.00 0.00 55.73 53.84 1pnx s ARG 14 Cb -0.14 -1.92 -0.03 0.00 -0.57 0.00 0.00 34.95 32.30 1pnx s ARG 14 CO -0.03 0.36 1.02 -0.09 -1.08 0.00 0.00 175.30 175.48 1pnx h ARG 15 N 2.44 0.00 -1.69 3.89 1.12 -1.88 -2.09 114.38 116.16 1pnx h ARG 15 Ca -0.43 0.00 0.00 0.00 -1.11 0.00 0.00 59.98 58.44 1pnx h ARG 15 Cb 1.24 0.00 0.00 0.00 -0.01 0.00 0.00 29.97 31.20 1pnx h ARG 15 CO 0.57 0.13 0.00 -2.37 -3.11 0.00 0.00 179.97 175.19 1pnx n THR 16 N -2.80 0.00 -4.26 0.20 5.66 -1.24 -3.24 114.28 108.59 1pnx n THR 16 Ca -0.03 0.00 -0.25 0.00 -3.05 0.00 0.00 64.05 60.72 1pnx n THR 16 Cb 0.66 -0.18 -0.08 0.00 -1.55 0.00 0.00 70.33 69.18 1pnx n THR 16 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1pnx s ALA 17 N -0.21 3.36 0.07 1.79 0.00 -1.26 -1.76 121.76 123.74 1pnx s ALA 17 Ca 0.00 -2.00 -0.03 0.00 0.00 0.00 0.00 51.96 49.93 1pnx s ALA 17 Cb 0.00 -0.40 -0.03 0.00 0.00 0.00 0.00 23.12 22.68 1pnx s ALA 17 CO 0.00 -0.01 0.03 0.50 0.00 0.00 0.00 175.76 176.28 1pnx s ARG 18 N -3.79 0.71 -0.03 0.00 3.52 -0.85 -4.94 118.95 113.58 1pnx s ARG 18 Ca 0.37 -1.19 0.05 0.00 -0.13 0.00 0.00 55.73 54.83 1pnx s ARG 18 Cb 0.01 0.24 -0.03 0.00 -1.56 0.00 0.00 34.95 33.62 1pnx s ARG 18 CO 0.21 -0.17 -0.17 -1.64 -0.81 0.00 0.00 175.30 172.72 1pnx s MET 19 N -3.92 2.34 0.26 5.12 -1.94 -1.26 -0.42 119.30 119.48 1pnx s MET 19 Ca 0.09 -0.80 0.00 0.00 -1.71 0.00 0.00 55.69 53.27 1pnx s MET 19 Cb 0.07 -2.27 -0.03 0.00 2.01 0.00 0.00 34.83 34.61 1pnx s MET 19 CO -0.09 0.59 0.26 -0.65 -0.01 0.00 0.00 175.02 175.13 1pnx s GLN 20 N -0.85 1.51 0.91 2.03 -1.52 -0.58 -4.98 119.66 116.17 1pnx s GLN 20 Ca 0.12 -1.73 -0.15 0.00 -1.95 0.00 0.00 55.36 51.65 1pnx s GLN 20 Cb -0.10 0.33 0.23 0.00 -0.22 0.00 0.00 33.01 33.25 1pnx s GLN 20 CO 0.01 -0.55 0.67 0.00 -0.25 0.00 0.00 175.29 175.17 1pnx n ALA 21 N -0.43 -2.88 0.00 6.09 0.00 -1.26 -2.36 120.51 119.67 1pnx n ALA 21 Ca 0.03 -1.07 0.00 0.00 0.00 0.00 0.00 53.44 52.40 1pnx n ALA 21 Cb 0.64 -0.08 0.00 0.00 0.00 0.00 0.00 19.45 20.00 1pnx n ALA 21 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1pnx n GLY 22 N -3.10 0.00 0.00 0.00 0.00 -1.26 -4.76 105.19 96.07 1pnx n GLY 22 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 1pnx n GLY 22 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1pnx n GLY 23 N -1.32 0.96 3.84 -0.02 0.00 -0.99 -5.10 105.19 102.56 1pnx n GLY 23 Ca 0.00 -1.89 -0.32 0.00 0.00 0.00 0.00 46.02 43.81 1pnx n GLY 23 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1pnx s ARG 24 N -2.00 3.97 -0.26 1.61 0.52 -1.26 -1.52 118.95 120.01 1pnx s ARG 24 Ca 0.00 0.88 -0.01 0.00 -0.52 0.00 0.00 55.73 56.07 1pnx s ARG 24 Cb 0.00 -2.21 0.13 0.00 0.52 0.00 0.00 34.95 33.39 1pnx s ARG 24 CO 0.00 -0.15 0.31 1.03 0.02 0.00 0.00 175.30 176.51 1pnx s ARG 25 N -3.78 0.31 0.54 3.54 0.52 0.44 -4.93 118.95 115.59 1pnx s ARG 25 Ca 0.58 0.12 -0.07 0.00 -0.52 0.00 0.00 55.73 55.84 1pnx s ARG 25 Cb -0.10 -0.69 -0.03 0.00 0.52 0.00 0.00 34.95 34.65 1pnx s ARG 25 CO 0.27 -0.86 0.87 -0.06 0.02 0.00 0.00 175.30 175.53 1pnx s PHE 26 N 2.42 3.51 0.12 -0.53 0.40 -1.26 -2.00 117.98 120.63 1pnx s PHE 26 Ca 0.10 0.88 -0.00 0.00 -0.60 0.00 0.00 56.93 57.31 1pnx s PHE 26 Cb -0.14 -2.50 -0.04 0.00 0.51 0.00 0.00 43.02 40.85 1pnx s PHE 26 CO -0.24 -0.50 0.01 1.03 0.70 0.00 0.00 175.22 176.22 1pnx s ARG 27 N -4.90 0.88 0.04 0.44 0.52 -0.72 -4.85 118.95 110.35 1pnx s ARG 27 Ca 0.51 -1.39 0.07 0.00 -0.52 0.00 0.00 55.73 54.39 1pnx s ARG 27 Cb -0.10 0.08 -0.02 0.00 0.52 0.00 0.00 34.95 35.42 1pnx s ARG 27 CO 0.47 -0.17 -0.20 -0.06 0.02 0.00 0.00 175.30 175.36 1pnx s PHE 28 N -3.89 1.77 -0.03 -0.53 0.40 -0.17 -3.71 117.98 111.83 1pnx s PHE 28 Ca 0.18 -0.37 0.06 0.00 -0.60 0.00 0.00 56.93 56.20 1pnx s PHE 28 Cb 0.07 -1.05 -0.01 0.00 0.51 0.00 0.00 43.02 42.54 1pnx s PHE 28 CO -0.01 0.09 -0.20 0.20 0.70 0.00 0.00 175.22 176.00 1pnx s GLY 29 N -1.17 0.98 -0.05 4.36 0.00 -0.78 -1.16 107.32 109.50 1pnx s GLY 29 Ca 0.07 -0.83 0.02 0.00 0.00 0.00 0.00 44.72 43.98 1pnx s GLY 29 CO 0.02 -0.61 -0.09 0.00 0.00 0.00 0.00 173.10 172.42 1pnx s ALA 30 N -0.32 0.93 -0.22 3.20 0.00 -0.21 -1.41 121.76 123.73 1pnx s ALA 30 Ca 0.04 -0.26 -0.10 0.00 0.00 0.00 0.00 51.96 51.64 1pnx s ALA 30 Cb -0.09 -0.44 -0.05 0.00 0.00 0.00 0.00 23.12 22.54 1pnx s ALA 30 CO 0.00 0.08 0.14 -1.17 0.00 0.00 0.00 175.76 174.82 1pnx s LEU 31 N 0.60 4.13 -0.04 0.00 0.20 0.12 -1.71 118.68 121.98 1pnx s LEU 31 Ca -0.10 0.15 0.02 0.00 0.69 0.00 0.00 54.13 54.89 1pnx s LEU 31 Cb -0.13 -2.09 0.01 0.00 -0.43 0.00 0.00 46.19 43.54 1pnx s LEU 31 CO 0.02 0.11 -0.10 -0.69 -0.29 0.00 0.00 176.35 175.40 1pnx s VAL 32 N 0.80 0.86 -0.03 1.68 1.01 -0.05 -1.00 120.40 123.67 1pnx s VAL 32 Ca 0.07 -0.38 -0.02 0.00 0.00 0.00 0.00 61.98 61.65 1pnx s VAL 32 Cb -0.13 -0.78 -0.04 0.00 0.00 0.00 0.00 36.38 35.44 1pnx s VAL 32 CO 0.02 0.27 0.12 -0.69 0.00 0.00 0.00 175.10 174.82 1pnx s VAL 33 N 0.35 5.04 -0.03 2.92 1.01 0.12 -1.19 120.40 128.61 1pnx s VAL 33 Ca -0.06 -0.22 -0.00 0.00 0.00 0.00 0.00 61.98 61.69 1pnx s VAL 33 Cb -0.11 -3.29 0.03 0.00 0.00 0.00 0.00 36.38 33.01 1pnx s VAL 33 CO 0.01 0.40 0.01 -0.69 0.00 0.00 0.00 175.10 174.84 1pnx s VAL 34 N -1.19 0.14 0.17 2.92 1.01 -0.03 -1.15 120.40 122.26 1pnx s VAL 34 Ca 0.22 0.14 -0.16 0.00 0.00 0.00 0.00 61.98 62.18 1pnx s VAL 34 Cb -0.12 -0.26 0.03 0.00 0.00 0.00 0.00 36.38 36.03 1pnx s VAL 34 CO 0.13 0.15 0.46 -0.83 0.00 0.00 0.00 175.10 175.02 1pnx s GLY 35 N 1.24 -0.13 0.00 4.51 0.00 -0.92 0.29 107.32 112.31 1pnx s GLY 35 Ca -0.07 -0.19 0.18 0.00 0.00 0.00 0.00 44.72 44.64 1pnx s GLY 35 CO -0.02 -0.31 0.96 2.09 0.00 0.00 0.00 173.10 175.82 1pnx n ASP 36 N -0.29 1.96 -0.28 1.64 5.68 -0.92 0.82 116.55 125.14 1pnx n ASP 36 Ca -0.12 -1.48 -0.04 0.00 -0.50 0.00 0.00 54.79 52.65 1pnx n ASP 36 Cb 0.63 0.34 -0.02 0.00 -1.14 0.00 0.00 41.12 40.93 1pnx n ASP 36 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 1pnx n ARG 37 N 0.22 -1.15 -0.04 0.11 1.74 0.09 -4.80 116.66 112.83 1pnx n ARG 37 Ca 0.08 0.50 -0.01 0.00 -0.77 0.00 0.00 57.85 57.65 1pnx n ARG 37 Cb 0.40 -4.47 -0.11 0.00 -1.02 0.00 0.00 32.46 27.26 1pnx n ARG 37 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 1pnx n GLN 38 N -1.10 1.25 0.00 5.56 3.00 -1.26 -4.18 117.38 120.65 1pnx n GLN 38 Ca -0.04 -0.06 0.00 0.00 -0.01 0.00 0.00 57.00 56.89 1pnx n GLN 38 Cb 0.35 -1.34 0.00 0.00 0.00 0.00 0.00 30.24 29.24 1pnx n GLN 38 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1pnx n GLY 39 N 1.97 -0.53 3.14 1.08 0.00 -1.16 -4.92 105.19 104.78 1pnx n GLY 39 Ca -0.14 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.56 1pnx n GLY 39 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1pnx s ARG 40 N 0.00 2.88 0.02 1.61 0.52 -1.26 -0.14 118.95 122.59 1pnx s ARG 40 Ca 0.00 -0.80 0.01 0.00 -0.52 0.00 0.00 55.73 54.42 1pnx s ARG 40 Cb 0.00 -2.37 -0.01 0.00 0.52 0.00 0.00 34.95 33.08 1pnx s ARG 40 CO 0.00 -0.06 -0.04 0.14 0.02 0.00 0.00 175.30 175.36 1pnx s VAL 41 N 0.94 0.26 0.01 3.52 -7.23 -0.95 -2.18 120.40 114.77 1pnx s VAL 41 Ca -0.05 -0.63 0.01 0.00 -1.81 0.00 0.00 61.98 59.50 1pnx s VAL 41 Cb -0.15 -0.31 -0.01 0.00 0.56 0.00 0.00 36.38 36.47 1pnx s VAL 41 CO -0.04 -0.24 -0.03 -0.83 -0.31 0.00 0.00 175.10 173.65 1pnx s GLY 42 N -0.92 0.17 -0.06 2.32 0.00 0.15 0.12 107.32 109.09 1pnx s GLY 42 Ca -0.08 -0.27 0.06 0.00 0.00 0.00 0.00 44.72 44.43 1pnx s GLY 42 CO -0.00 -0.29 -0.24 -2.27 0.00 0.00 0.00 173.10 170.30 1pnx s LEU 43 N -0.55 2.13 -0.04 0.66 0.20 -1.25 -0.85 118.68 118.97 1pnx s LEU 43 Ca -0.04 -0.49 -0.02 0.00 0.69 0.00 0.00 54.13 54.26 1pnx s LEU 43 Cb -0.04 -1.39 0.02 0.00 -0.43 0.00 0.00 46.19 44.35 1pnx s LEU 43 CO -0.00 0.24 0.10 -0.83 -0.29 0.00 0.00 176.35 175.57 1pnx s GLY 44 N -0.16 -0.02 -0.30 7.98 0.00 -0.33 -4.23 107.32 110.26 1pnx s GLY 44 Ca -0.04 0.41 -0.01 0.00 0.00 0.00 0.00 44.72 45.09 1pnx s GLY 44 CO 0.04 0.59 -0.00 -0.12 0.00 0.00 0.00 173.10 173.60 1pnx s PHE 45 N 0.65 3.28 -0.07 1.90 5.36 -1.26 -0.87 117.98 126.96 1pnx s PHE 45 Ca -0.05 -1.95 0.05 0.00 -0.96 0.00 0.00 56.93 54.02 1pnx s PHE 45 Cb -0.07 -2.14 -0.01 0.00 -0.34 0.00 0.00 43.02 40.46 1pnx s PHE 45 CO -0.03 -0.82 -0.25 0.20 -1.46 0.00 0.00 175.22 172.87 1pnx s GLY 46 N 1.25 1.31 0.06 13.12 0.00 -0.69 -4.83 107.32 117.54 1pnx s GLY 46 Ca -0.05 -1.02 0.06 0.00 0.00 0.00 0.00 44.72 43.72 1pnx s GLY 46 CO -0.02 -0.53 -0.12 0.54 0.00 0.00 0.00 173.10 172.97 1pnx s LYS 47 N 0.02 2.20 0.00 2.90 3.01 -1.26 -1.04 119.74 125.58 1pnx s LYS 47 Ca -0.09 -0.94 -0.28 0.00 -1.01 0.00 0.00 55.97 53.65 1pnx s LYS 47 Cb -0.15 -2.31 0.10 0.00 -1.01 0.00 0.00 37.83 34.46 1pnx s LYS 47 CO 0.06 0.54 0.85 0.00 0.51 0.00 0.00 175.35 177.31 1pnx s ALA 48 N -1.07 -1.80 -1.37 5.17 0.00 -0.31 -4.81 121.76 117.58 1pnx s ALA 48 Ca 0.18 1.00 0.03 0.00 0.00 0.00 0.00 51.96 53.17 1pnx s ALA 48 Cb -0.11 0.37 0.15 0.00 0.00 0.00 0.00 23.12 23.54 1pnx s ALA 48 CO 0.09 -0.66 0.94 -0.35 0.00 0.00 0.00 175.76 175.79 1pnx n PRO 49 N -0.14 0.04 -3.89 0.00 -0.04 -1.26 -1.00 135.00 128.71 1pnx n PRO 49 Ca -0.10 0.28 -0.11 0.00 -0.04 0.00 0.00 63.50 63.53 1pnx n PRO 49 Cb 0.62 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 32.45 1pnx n PRO 49 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 1pnx s GLU 50 N -2.63 0.17 0.19 0.54 2.02 -1.26 -4.74 118.70 112.98 1pnx s GLU 50 Ca 0.03 -0.15 -0.19 0.00 0.02 0.00 0.00 54.97 54.68 1pnx s GLU 50 Cb 0.02 0.07 0.15 0.00 0.10 0.00 0.00 34.13 34.47 1pnx s GLU 50 CO 0.05 -0.03 1.60 0.28 0.02 0.00 0.00 175.26 177.18 1pnx h VAL 51 N 4.88 0.26 0.58 2.63 2.07 -1.93 -1.23 116.25 123.50 1pnx h VAL 51 Ca -0.27 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.22 1pnx h VAL 51 Cb 1.21 0.26 0.01 0.00 -1.52 0.00 0.00 31.29 31.24 1pnx h VAL 51 CO 0.45 0.00 -0.28 -0.65 0.02 0.00 0.00 177.57 177.11 1pnx h PRO 52 N -0.13 -0.75 -0.68 1.57 0.11 -1.97 -0.43 132.00 129.73 1pnx h PRO 52 Ca 0.24 0.05 0.20 0.00 0.11 0.00 0.00 66.00 66.60 1pnx h PRO 52 Cb 0.52 0.17 -0.03 0.00 0.11 0.00 0.00 31.00 31.77 1pnx h PRO 52 CO -0.63 -0.49 0.50 -0.07 -0.21 0.00 0.00 178.00 177.10 1pnx h LEU 53 N -0.80 0.00 0.41 2.35 3.38 -1.90 0.15 115.31 118.90 1pnx h LEU 53 Ca -0.08 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.87 1pnx h LEU 53 Cb 0.61 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.36 1pnx h LEU 53 CO 0.13 0.00 -0.20 0.00 0.09 0.00 0.00 178.44 178.46 1pnx h ALA 54 N 1.64 -0.55 -0.20 1.53 0.00 -0.62 0.23 119.26 121.29 1pnx h ALA 54 Ca 0.32 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 55.09 1pnx h ALA 54 Cb 1.31 0.21 -0.05 0.00 0.00 0.00 0.00 17.79 19.27 1pnx h ALA 54 CO -0.00 -0.60 -0.10 0.28 0.00 0.00 0.00 179.25 178.83 1pnx h VAL 55 N -0.96 0.70 -0.57 0.00 2.07 -0.01 0.29 116.25 117.77 1pnx h VAL 55 Ca -0.06 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.52 1pnx h VAL 55 Cb 0.55 0.70 -0.05 0.00 -1.52 0.00 0.00 31.29 30.96 1pnx h VAL 55 CO 0.09 0.00 0.27 1.56 0.02 0.00 0.00 177.57 179.51 1pnx h GLN 56 N -0.07 0.50 -0.64 1.57 7.50 -0.78 0.42 115.11 123.60 1pnx h GLN 56 Ca 0.11 -0.03 -0.00 0.00 0.50 0.00 0.00 58.65 59.23 1pnx h GLN 56 Cb 0.23 -0.11 -0.03 0.00 0.05 0.00 0.00 27.48 27.62 1pnx h GLN 56 CO -0.24 0.33 0.39 -0.22 -1.50 0.00 0.00 178.83 177.59 1pnx h LYS 57 N 0.51 0.86 0.34 1.46 3.64 0.54 -1.59 116.57 122.34 1pnx h LYS 57 Ca 0.26 -0.07 -0.02 0.00 -1.27 0.00 0.00 60.65 59.55 1pnx h LYS 57 Cb 0.21 -0.18 0.00 0.00 -0.41 0.00 0.00 32.23 31.85 1pnx h LYS 57 CO -0.20 0.60 -0.16 0.00 -2.27 0.00 0.00 179.45 177.42 1pnx h ALA 58 N 1.21 -0.46 -0.63 5.00 0.00 0.60 0.45 119.26 125.43 1pnx h ALA 58 Ca 0.23 -0.14 0.07 0.00 0.00 0.00 0.00 54.91 55.08 1pnx h ALA 58 Cb -0.04 0.18 -0.10 0.00 0.00 0.00 0.00 17.79 17.82 1pnx h ALA 58 CO -0.04 -0.70 -0.53 0.78 0.00 0.00 0.00 179.25 178.75 1pnx h GLY 59 N -0.57 -0.80 0.21 0.00 0.00 0.04 0.81 103.07 102.75 1pnx h GLY 59 Ca -0.05 0.70 0.11 0.00 0.00 0.00 0.00 47.33 48.10 1pnx h GLY 59 CO 0.08 -0.09 0.16 -1.82 0.00 0.00 0.00 176.54 174.88 1pnx h TYR 60 N -0.24 0.27 -0.52 5.60 3.20 -1.17 -0.54 116.97 123.57 1pnx h TYR 60 Ca 0.13 0.04 -0.07 0.00 3.14 0.00 0.00 58.73 61.97 1pnx h TYR 60 Cb 0.54 -0.03 -0.02 0.00 1.54 0.00 0.00 36.73 38.76 1pnx h TYR 60 CO -0.81 -0.00 0.05 1.88 -1.64 0.00 0.00 178.16 177.64 1pnx h TYR 61 N 0.30 0.88 -0.44 -3.82 0.05 0.17 -2.84 116.97 111.27 1pnx h TYR 61 Ca 0.33 -0.11 -0.06 0.00 0.05 0.00 0.00 58.73 58.94 1pnx h TYR 61 Cb 0.48 -0.25 -0.02 0.00 1.01 0.00 0.00 36.73 37.95 1pnx h TYR 61 CO -0.23 0.78 0.05 0.00 -1.05 0.00 0.00 178.16 177.71 1pnx h ALA 62 N 1.27 0.59 -0.47 3.88 0.00 0.17 -2.83 119.26 121.86 1pnx h ALA 62 Ca 0.16 -0.24 0.10 0.00 0.00 0.00 0.00 54.91 54.94 1pnx h ALA 62 Cb 0.40 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1pnx h ALA 62 CO 0.01 0.33 0.33 -0.09 0.00 0.00 0.00 179.25 179.82 1pnx h ARG 63 N 0.59 0.18 -5.75 0.00 2.43 -0.92 -3.35 114.38 107.56 1pnx h ARG 63 Ca 0.13 -0.01 -0.61 0.00 -0.81 0.00 0.00 59.98 58.68 1pnx h ARG 63 Cb 0.41 -0.04 -0.07 0.00 -0.42 0.00 0.00 29.97 29.85 1pnx h ARG 63 CO 0.01 0.12 -0.28 1.03 -1.51 0.00 0.00 179.97 179.34 1pnx s ARG 64 N -5.20 4.00 0.00 0.20 0.52 -1.07 -4.48 118.95 112.92 1pnx s ARG 64 Ca -0.06 0.22 0.00 0.00 -0.52 0.00 0.00 55.73 55.37 1pnx s ARG 64 Cb 0.19 -3.31 0.00 0.00 0.52 0.00 0.00 34.95 32.36 1pnx s ARG 64 CO 0.73 0.50 0.00 -1.71 0.02 0.00 0.00 175.30 174.84 1pnx n ASN 65 N 2.62 -1.66 -4.71 0.23 5.15 -1.26 -4.80 115.26 110.83 1pnx n ASN 65 Ca -0.14 0.00 -0.25 0.00 -0.60 0.00 0.00 54.58 53.60 1pnx n ASN 65 Cb 0.53 -0.83 -0.07 0.00 -0.53 0.00 0.00 39.78 38.88 1pnx n ASN 65 CO 0.00 0.00 0.00 -0.04 1.40 0.00 0.00 177.26 178.62 1pnx s MET 66 N -2.39 2.55 0.03 1.20 -1.94 -1.26 -3.88 119.30 113.61 1pnx s MET 66 Ca 0.00 -1.14 0.08 0.00 -1.71 0.00 0.00 55.69 52.92 1pnx s MET 66 Cb 0.00 -2.39 -0.02 0.00 2.01 0.00 0.00 34.83 34.42 1pnx s MET 66 CO 0.00 0.43 -0.24 0.08 -0.01 0.00 0.00 175.02 175.28 1pnx s VAL 67 N -1.96 1.89 -0.57 -6.03 1.01 0.32 -4.94 120.40 110.13 1pnx s VAL 67 Ca 0.30 -1.21 -0.19 0.00 0.00 0.00 0.00 61.98 60.87 1pnx s VAL 67 Cb -0.08 -1.61 0.08 0.00 0.00 0.00 0.00 36.38 34.77 1pnx s VAL 67 CO 0.21 0.35 0.70 -1.61 0.00 0.00 0.00 175.10 174.75 1pnx s GLU 68 N -1.02 3.08 -0.38 2.72 8.01 -1.26 -2.23 118.70 127.61 1pnx s GLU 68 Ca 0.09 -1.12 -0.27 0.00 0.01 0.00 0.00 54.97 53.68 1pnx s GLU 68 Cb -0.09 -4.20 0.02 0.00 -4.31 0.00 0.00 34.13 25.54 1pnx s GLU 68 CO 0.01 -1.45 1.01 0.08 0.01 0.00 0.00 175.26 174.92 1pnx s VAL 69 N 2.78 4.48 -0.69 2.63 1.01 0.81 -4.93 120.40 126.48 1pnx s VAL 69 Ca 0.14 1.33 -0.08 0.00 0.00 0.00 0.00 61.98 63.37 1pnx s VAL 69 Cb -0.22 -4.42 -0.07 0.00 0.00 0.00 0.00 36.38 31.68 1pnx s VAL 69 CO 0.09 -0.63 1.86 -2.65 0.00 0.00 0.00 175.10 173.76 1pnx n PRO 70 N 7.03 1.54 -1.40 2.72 -0.02 -1.26 -4.73 135.00 138.89 1pnx n PRO 70 Ca 0.09 -1.32 -0.35 0.00 -2.02 0.00 0.00 63.50 59.90 1pnx n PRO 70 Cb 0.48 -2.44 0.09 0.00 -0.02 0.00 0.00 33.50 31.61 1pnx n PRO 70 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 1pnx n LEU 71 N 5.01 4.54 -3.34 2.45 4.77 -1.26 -4.40 117.00 124.76 1pnx n LEU 71 Ca 0.37 0.69 -0.13 0.00 -0.03 0.00 0.00 56.01 56.92 1pnx n LEU 71 Cb 0.16 -1.48 -0.07 0.00 -2.33 0.00 0.00 43.42 39.70 1pnx n LEU 71 CO 0.73 -1.63 -0.11 -1.10 -1.33 0.00 0.00 177.39 173.96 1pnx s GLN 72 N -3.57 0.53 -0.97 3.23 -0.21 0.17 -4.88 119.66 113.97 1pnx s GLN 72 Ca 0.76 -0.38 -0.03 0.00 0.02 0.00 0.00 55.36 55.73 1pnx s GLN 72 Cb -0.34 -0.51 0.00 0.00 1.00 0.00 0.00 33.01 33.17 1pnx s GLN 72 CO 0.47 -1.12 0.83 -1.71 -2.12 0.00 0.00 175.29 171.64 1pnx n ASN 73 N 4.79 -3.54 0.00 5.90 4.05 -1.26 -2.48 115.26 122.71 1pnx n ASN 73 Ca 0.06 -0.44 0.00 0.00 0.45 0.00 0.00 54.58 54.64 1pnx n ASN 73 Cb 0.48 -3.99 0.00 0.00 1.23 0.00 0.00 39.78 37.50 1pnx n ASN 73 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 1pnx n GLY 74 N -1.35 0.94 2.95 8.20 0.00 -1.26 -4.88 105.19 109.79 1pnx n GLY 74 Ca -0.12 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.64 1pnx n GLY 74 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1pnx n THR 75 N -2.00 0.00 -4.03 2.61 5.66 -1.04 -0.10 114.28 115.38 1pnx n THR 75 Ca 0.00 -1.95 -0.29 0.00 -3.05 0.00 0.00 64.05 58.76 1pnx n THR 75 Cb 0.00 0.40 -0.06 0.00 -1.55 0.00 0.00 70.33 69.13 1pnx n THR 75 CO 0.00 0.00 0.00 -0.63 -3.05 0.00 0.00 175.07 171.39 1pnx s ILE 76 N -2.50 4.70 0.55 1.09 1.01 -1.26 -0.66 121.20 124.13 1pnx s ILE 76 Ca 0.01 -0.79 0.22 0.00 0.00 0.00 0.00 60.65 60.09 1pnx s ILE 76 Cb 0.00 -3.31 0.31 0.00 0.01 0.00 0.00 42.46 39.46 1pnx s ILE 76 CO 0.00 0.05 2.18 1.55 0.00 0.00 0.00 174.94 178.73 1pnx h PRO 77 N 2.96 0.00 -1.88 2.79 0.13 -1.88 -3.41 132.00 130.71 1pnx h PRO 77 Ca -0.47 0.00 0.26 0.00 -0.87 0.00 0.00 66.00 64.92 1pnx h PRO 77 Cb 1.17 0.00 -0.10 0.00 0.13 0.00 0.00 31.00 32.21 1pnx h PRO 77 CO 0.67 0.00 0.68 -3.38 -0.23 0.00 0.00 178.00 175.74 1pnx s HIS 78 N -4.90 -0.07 0.03 1.56 -3.43 -1.26 -5.02 115.29 102.19 1pnx s HIS 78 Ca -0.05 -0.13 -0.22 0.00 -0.80 0.00 0.00 55.06 53.86 1pnx s HIS 78 Cb 0.16 0.59 -0.06 0.00 -1.43 0.00 0.00 32.58 31.85 1pnx s HIS 78 CO 0.62 -0.53 0.65 -1.21 -2.00 0.00 0.00 174.74 172.28 1pnx s GLU 79 N -2.74 4.37 0.07 -0.38 8.01 -1.26 -4.57 118.70 122.21 1pnx s GLU 79 Ca 0.14 0.85 0.05 0.00 0.01 0.00 0.00 54.97 56.02 1pnx s GLU 79 Cb 0.02 -3.33 -0.03 0.00 -4.31 0.00 0.00 34.13 26.48 1pnx s GLU 79 CO -0.01 0.38 -0.14 0.96 0.01 0.00 0.00 175.26 176.47 1pnx s ILE 80 N -0.30 1.09 -0.07 -1.63 -5.25 -0.90 -5.00 121.20 109.14 1pnx s ILE 80 Ca 0.33 -1.30 0.03 0.00 -0.99 0.00 0.00 60.65 58.72 1pnx s ILE 80 Cb -0.19 -1.06 0.00 0.00 2.95 0.00 0.00 42.46 44.16 1pnx s ILE 80 CO 0.19 -0.24 -0.17 -1.61 -1.79 0.00 0.00 174.94 171.32 1pnx s GLU 81 N -1.75 2.12 -0.04 0.37 2.02 -1.26 -1.34 118.70 118.82 1pnx s GLU 81 Ca -0.02 -0.61 0.01 0.00 0.02 0.00 0.00 54.97 54.36 1pnx s GLU 81 Cb -0.10 -1.72 0.02 0.00 0.10 0.00 0.00 34.13 32.43 1pnx s GLU 81 CO 0.02 0.14 -0.04 0.08 0.02 0.00 0.00 175.26 175.49 1pnx s VAL 82 N 0.36 0.47 -0.13 2.63 1.01 0.09 -4.96 120.40 119.87 1pnx s VAL 82 Ca -0.12 -0.10 -0.06 0.00 0.00 0.00 0.00 61.98 61.70 1pnx s VAL 82 Cb -0.15 -0.50 -0.04 0.00 0.00 0.00 0.00 36.38 35.69 1pnx s VAL 82 CO 0.05 0.20 0.11 -1.61 0.00 0.00 0.00 175.10 173.85 1pnx s GLU 83 N 0.85 3.51 -0.24 2.72 2.02 -1.26 -0.21 118.70 126.08 1pnx s GLU 83 Ca -0.11 -0.21 -0.04 0.00 0.02 0.00 0.00 54.97 54.63 1pnx s GLU 83 Cb -0.14 -3.15 0.09 0.00 0.10 0.00 0.00 34.13 31.04 1pnx s GLU 83 CO -0.00 0.65 0.16 0.12 0.02 0.00 0.00 175.26 176.21 1pnx s PHE 84 N -0.68 0.05 0.00 1.61 5.36 0.38 -4.97 117.98 119.73 1pnx s PHE 84 Ca 0.13 -0.39 0.00 0.00 -0.96 0.00 0.00 56.93 55.70 1pnx s PHE 84 Cb -0.12 -0.67 0.00 0.00 -0.34 0.00 0.00 43.02 41.89 1pnx s PHE 84 CO 0.02 -0.70 0.00 0.41 -1.46 0.00 0.00 175.22 173.49 1pnx n GLY 85 N 5.28 0.93 1.19 13.12 0.00 -1.26 -1.90 105.19 122.56 1pnx n GLY 85 Ca -0.06 -0.60 0.10 0.00 0.00 0.00 0.00 46.02 45.47 1pnx n GLY 85 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pnx n ALA 86 N 10.19 2.34 -2.72 4.61 0.00 -1.26 -4.90 120.51 128.77 1pnx n ALA 86 Ca 0.00 -1.24 -0.36 0.00 0.00 0.00 0.00 53.44 51.83 1pnx n ALA 86 Cb 0.00 -0.82 -0.08 0.00 0.00 0.00 0.00 19.45 18.56 1pnx n ALA 86 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1pnx s SER 87 N -1.03 6.34 -0.08 0.00 0.01 -0.80 0.23 113.70 118.37 1pnx s SER 87 Ca 0.43 0.39 0.05 0.00 1.31 0.00 0.00 55.95 58.13 1pnx s SER 87 Cb 0.22 -2.15 -0.00 0.00 0.21 0.00 0.00 66.02 64.30 1pnx s SER 87 CO 0.30 0.10 -0.23 -0.75 0.41 0.00 0.00 173.24 173.06 1pnx s LYS 88 N 0.58 2.70 -0.01 12.44 2.20 0.59 0.14 119.74 138.39 1pnx s LYS 88 Ca 0.14 -0.84 0.08 0.00 -0.36 0.00 0.00 55.97 54.99 1pnx s LYS 88 Cb -0.13 -2.14 -0.02 0.00 -1.51 0.00 0.00 37.83 34.03 1pnx s LYS 88 CO 0.03 0.24 -0.25 -1.50 -0.36 0.00 0.00 175.35 173.51 1pnx s ILE 89 N 0.17 2.02 -0.11 5.43 -1.16 0.70 -0.30 121.20 127.96 1pnx s ILE 89 Ca -0.12 -1.15 0.01 0.00 -0.51 0.00 0.00 60.65 58.88 1pnx s ILE 89 Cb -0.16 -1.69 0.02 0.00 0.61 0.00 0.00 42.46 41.24 1pnx s ILE 89 CO 0.06 0.52 -0.14 -0.69 -2.81 0.00 0.00 174.94 171.88 1pnx s VAL 90 N -0.64 1.39 -0.06 4.00 1.01 0.10 -0.73 120.40 125.47 1pnx s VAL 90 Ca 0.10 -0.57 0.06 0.00 0.00 0.00 0.00 61.98 61.57 1pnx s VAL 90 Cb -0.10 -1.29 -0.01 0.00 0.00 0.00 0.00 36.38 34.98 1pnx s VAL 90 CO -0.00 0.42 -0.24 -0.76 0.00 0.00 0.00 175.10 174.52 1pnx s LEU 91 N 1.07 2.15 -0.03 3.92 1.43 -0.45 -1.42 118.68 125.36 1pnx s LEU 91 Ca -0.05 -0.47 0.01 0.00 -1.03 0.00 0.00 54.13 52.58 1pnx s LEU 91 Cb -0.15 -1.40 0.02 0.00 0.03 0.00 0.00 46.19 44.70 1pnx s LEU 91 CO -0.02 0.26 -0.03 -0.75 0.23 0.00 0.00 176.35 176.03 1pnx s LYS 92 N -0.22 0.57 0.54 1.70 2.20 0.48 -2.12 119.74 122.88 1pnx s LYS 92 Ca -0.01 -0.05 -0.20 0.00 -0.36 0.00 0.00 55.97 55.34 1pnx s LYS 92 Cb -0.13 -0.63 -0.06 0.00 -1.51 0.00 0.00 37.83 35.50 1pnx s LYS 92 CO 0.03 -0.07 1.15 -1.25 -0.36 0.00 0.00 175.35 174.86 1pnx s PRO 93 N 0.77 3.33 0.14 4.03 0.04 -1.26 -0.90 135.00 141.15 1pnx s PRO 93 Ca -0.09 1.69 0.04 0.00 0.04 0.00 0.00 61.00 62.68 1pnx s PRO 93 Cb -0.12 -2.05 -0.04 0.00 0.04 0.00 0.00 34.50 32.32 1pnx s PRO 93 CO -0.00 -0.88 -0.10 0.00 0.04 0.00 0.00 177.00 176.06 1pnx s ALA 94 N -1.69 1.40 1.02 8.56 0.00 -1.24 -4.70 121.76 125.11 1pnx s ALA 94 Ca 0.72 -1.48 -0.16 0.00 0.00 0.00 0.00 51.96 51.05 1pnx s ALA 94 Cb -0.26 0.06 0.21 0.00 0.00 0.00 0.00 23.12 23.13 1pnx s ALA 94 CO 0.30 -0.11 1.22 0.00 0.00 0.00 0.00 175.76 177.16 1pnx s ALA 95 N -3.36 1.66 0.36 0.00 0.00 -1.26 -4.75 121.76 114.40 1pnx s ALA 95 Ca 0.16 -0.97 -0.26 0.00 0.00 0.00 0.00 51.96 50.90 1pnx s ALA 95 Cb 0.03 -2.87 -0.09 0.00 0.00 0.00 0.00 23.12 20.19 1pnx s ALA 95 CO -0.00 -2.73 1.04 -2.14 0.00 0.00 0.00 175.76 171.92 1pnx s PRO 96 N -5.61 4.35 0.00 0.00 0.02 -1.26 -3.29 135.00 129.21 1pnx s PRO 96 Ca 0.71 1.53 0.00 0.00 0.02 0.00 0.00 61.00 63.26 1pnx s PRO 96 Cb -0.08 -2.73 0.00 0.00 0.02 0.00 0.00 34.50 31.71 1pnx s PRO 96 CO 0.54 0.02 0.00 0.41 -0.33 0.00 0.00 177.00 177.64 1pnx n GLY 97 N 0.57 0.47 0.14 0.52 0.00 -1.26 -4.94 105.19 100.69 1pnx n GLY 97 Ca 0.03 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.88 1pnx n GLY 97 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1pnx h THR 98 N 0.00 1.43 0.00 2.61 2.02 -1.88 -3.50 112.91 113.58 1pnx h THR 98 Ca 0.00 -2.07 0.00 0.00 0.77 0.00 0.00 66.41 65.11 1pnx h THR 98 Cb 0.00 2.59 0.00 0.00 -1.74 0.00 0.00 68.15 69.00 1pnx h THR 98 CO 0.00 0.60 0.00 0.61 0.37 0.00 0.00 175.52 177.10 1pnx n GLY 99 N 1.06 0.53 3.44 2.16 0.00 -1.25 -4.75 105.19 106.38 1pnx n GLY 99 Ca -0.10 -1.89 -0.43 0.00 0.00 0.00 0.00 46.02 43.60 1pnx n GLY 99 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1pnx s VAL 100 N -1.95 4.44 -0.79 1.61 1.01 -1.20 -1.40 120.40 122.13 1pnx s VAL 100 Ca 0.00 -0.57 -0.15 0.00 0.00 0.00 0.00 61.98 61.25 1pnx s VAL 100 Cb 0.00 -4.66 0.19 0.00 0.00 0.00 0.00 36.38 31.91 1pnx s VAL 100 CO 0.00 -1.41 0.79 -0.63 0.00 0.00 0.00 175.10 173.85 1pnx s ILE 101 N 3.72 5.37 0.24 2.22 1.01 -0.72 -4.94 121.20 128.10 1pnx s ILE 101 Ca 0.21 -2.12 -0.21 0.00 0.00 0.00 0.00 60.65 58.54 1pnx s ILE 101 Cb -0.17 -4.50 0.03 0.00 0.01 0.00 0.00 42.46 37.83 1pnx s ILE 101 CO 0.08 -1.09 0.65 0.00 0.00 0.00 0.00 174.94 174.58 1pnx s ALA 102 N 0.90 -1.23 0.76 9.38 0.00 -1.26 -1.93 121.76 128.38 1pnx s ALA 102 Ca 0.18 -0.13 -0.11 0.00 0.00 0.00 0.00 51.96 51.90 1pnx s ALA 102 Cb -0.13 0.87 0.05 0.00 0.00 0.00 0.00 23.12 23.91 1pnx s ALA 102 CO -0.07 -0.93 1.08 0.20 0.00 0.00 0.00 175.76 176.04 1pnx s GLY 103 N -2.88 1.66 0.00 0.00 0.00 -1.26 -4.64 107.32 100.21 1pnx s GLY 103 Ca 0.09 0.14 0.00 0.00 0.00 0.00 0.00 44.72 44.94 1pnx s GLY 103 CO 0.01 0.49 0.35 0.00 0.00 0.00 0.00 173.10 173.94 1pnx n ALA 104 N -3.42 0.00 -0.18 3.20 0.00 -1.26 -0.89 120.51 117.97 1pnx n ALA 104 Ca 0.08 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.48 1pnx n ALA 104 Cb 0.54 0.17 -0.04 0.00 0.00 0.00 0.00 19.45 20.12 1pnx n ALA 104 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1pnx n VAL 105 N -0.73 -0.28 -0.12 0.00 0.31 -1.26 0.81 118.33 117.05 1pnx n VAL 105 Ca 0.00 1.16 -0.05 0.00 -0.01 0.00 0.00 64.34 65.45 1pnx n VAL 105 Cb 0.00 -1.45 0.03 0.00 -0.91 0.00 0.00 33.84 31.51 1pnx n VAL 105 CO 0.00 0.00 0.00 -0.65 -1.32 0.00 0.00 176.83 174.86 1pnx h PRO 106 N 0.00 0.19 0.45 5.55 0.11 -1.84 -2.99 132.00 133.47 1pnx h PRO 106 Ca 0.07 -0.01 -0.01 0.00 0.11 0.00 0.00 66.00 66.15 1pnx h PRO 106 Cb 0.17 -0.04 -0.02 0.00 0.11 0.00 0.00 31.00 31.22 1pnx h PRO 106 CO -0.39 0.13 -0.42 -0.09 -0.21 0.00 0.00 178.00 177.01 1pnx h ARG 107 N 0.19 -0.83 -1.06 1.05 2.43 0.23 -1.04 114.38 115.36 1pnx h ARG 107 Ca 0.20 0.06 0.41 0.00 -0.81 0.00 0.00 59.98 59.84 1pnx h ARG 107 Cb 0.25 0.19 -0.17 0.00 -0.42 0.00 0.00 29.97 29.82 1pnx h ARG 107 CO -0.27 -0.55 0.60 0.00 -1.51 0.00 0.00 179.97 178.24 1pnx h ALA 108 N -1.08 2.24 0.15 2.80 0.00 -0.91 0.40 119.26 122.86 1pnx h ALA 108 Ca -0.06 0.23 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 1pnx h ALA 108 Cb 0.74 0.29 0.00 0.00 0.00 0.00 0.00 17.79 18.82 1pnx h ALA 108 CO -0.04 -0.99 -0.07 0.82 0.00 0.00 0.00 179.25 178.97 1pnx h ILE 109 N 0.06 0.71 -0.97 0.00 2.04 -1.35 -3.11 117.51 114.88 1pnx h ILE 109 Ca 0.83 -1.16 0.24 0.00 1.00 0.00 0.00 64.86 65.77 1pnx h ILE 109 Cb 2.24 1.23 -0.07 0.00 -0.74 0.00 0.00 36.82 39.48 1pnx h ILE 109 CO -0.69 0.20 0.65 -0.07 0.00 0.00 0.00 178.15 178.23 1pnx h LEU 110 N -0.93 0.35 0.41 1.44 3.38 0.90 0.35 115.31 121.21 1pnx h LEU 110 Ca -0.02 0.05 -0.02 0.00 0.09 0.00 0.00 57.88 57.98 1pnx h LEU 110 Cb 0.48 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.23 1pnx h LEU 110 CO 0.03 0.11 -0.20 -0.33 0.09 0.00 0.00 178.44 178.15 1pnx h GLU 111 N 0.33 -0.53 -0.08 1.13 5.08 -0.49 -0.27 114.58 119.75 1pnx h GLU 111 Ca 0.51 0.04 0.02 0.00 -1.00 0.00 0.00 59.36 58.93 1pnx h GLU 111 Cb 1.42 0.12 -0.00 0.00 0.50 0.00 0.00 28.75 30.79 1pnx h GLU 111 CO -0.19 -0.35 0.14 -0.07 -1.00 0.00 0.00 179.01 177.54 1pnx h LEU 112 N -0.81 0.00 -2.24 1.33 3.38 -1.42 1.08 115.31 116.64 1pnx h LEU 112 Ca -0.06 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.91 1pnx h LEU 112 Cb 0.42 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.17 1pnx h LEU 112 CO 0.09 0.00 -0.01 0.00 0.09 0.00 0.00 178.44 178.61 1pnx h ALA 113 N 1.80 1.02 0.00 1.53 0.00 -0.06 0.29 119.26 123.84 1pnx h ALA 113 Ca 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1pnx h ALA 113 Cb 0.32 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.11 1pnx h ALA 113 CO -0.00 0.01 0.00 0.41 0.00 0.00 0.00 179.25 179.67 1pnx n GLY 114 N -0.55 0.20 3.75 0.00 0.00 0.37 -2.98 105.19 105.98 1pnx n GLY 114 Ca -0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.66 1pnx n GLY 114 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1pnx s VAL 115 N -2.00 2.75 0.00 1.61 1.01 -0.13 -4.80 120.40 118.84 1pnx s VAL 115 Ca 0.00 0.41 0.00 0.00 0.00 0.00 0.00 61.98 62.39 1pnx s VAL 115 Cb 0.00 -3.05 0.00 0.00 0.00 0.00 0.00 36.38 33.33 1pnx s VAL 115 CO 0.00 -0.15 0.00 1.07 0.00 0.00 0.00 175.10 176.02 1pnx n THR 116 N -2.04 0.00 -3.46 3.92 5.66 0.85 -4.39 114.28 114.83 1pnx n THR 116 Ca 0.13 -0.01 -0.18 0.00 -3.05 0.00 0.00 64.05 60.93 1pnx n THR 116 Cb 0.50 0.63 -0.12 0.00 -1.55 0.00 0.00 70.33 69.79 1pnx n THR 116 CO 0.00 0.00 0.00 -1.81 -3.05 0.00 0.00 175.07 170.21 1pnx s ASP 117 N -0.05 1.59 0.11 1.09 1.01 -0.91 -3.22 116.67 116.30 1pnx s ASP 117 Ca 0.00 -0.47 -0.13 0.00 0.71 0.00 0.00 52.55 52.67 1pnx s ASP 117 Cb 0.00 0.41 0.02 0.00 1.01 0.00 0.00 42.92 44.35 1pnx s ASP 117 CO 0.00 -0.36 0.31 -0.63 0.21 0.00 0.00 175.17 174.71 1pnx s ILE 118 N 2.33 0.10 -0.15 0.77 1.01 -0.49 -3.59 121.20 121.17 1pnx s ILE 118 Ca 0.08 -0.86 -0.02 0.00 0.00 0.00 0.00 60.65 59.85 1pnx s ILE 118 Cb -0.15 -1.28 -0.02 0.00 0.01 0.00 0.00 42.46 41.02 1pnx s ILE 118 CO -0.21 -0.45 -0.08 -0.76 0.00 0.00 0.00 174.94 173.45 1pnx s LEU 119 N -2.84 2.99 0.34 2.97 1.43 -0.08 -1.76 118.68 121.74 1pnx s LEU 119 Ca 0.05 -0.24 0.04 0.00 -1.03 0.00 0.00 54.13 52.94 1pnx s LEU 119 Cb 0.03 -1.71 -0.06 0.00 0.03 0.00 0.00 46.19 44.48 1pnx s LEU 119 CO -0.11 0.14 0.06 -0.89 0.23 0.00 0.00 176.35 175.79 1pnx s THR 120 N 0.50 1.19 -0.30 5.49 2.01 -0.81 -0.39 115.64 123.33 1pnx s THR 120 Ca -0.06 -2.00 -0.17 0.00 0.31 0.00 0.00 61.69 59.78 1pnx s THR 120 Cb -0.15 -2.76 0.18 0.00 0.01 0.00 0.00 72.50 69.78 1pnx s THR 120 CO 0.03 0.00 1.10 -0.75 -0.69 0.00 0.00 174.62 174.31 1pnx s LYS 121 N -3.87 0.20 -0.20 4.92 2.47 -0.50 -4.89 119.74 117.87 1pnx s LYS 121 Ca 0.35 0.48 -0.19 0.00 -1.56 0.00 0.00 55.97 55.05 1pnx s LYS 121 Cb 0.08 0.27 -0.03 0.00 -1.46 0.00 0.00 37.83 36.69 1pnx s LYS 121 CO 0.15 -0.07 0.54 -1.21 0.16 0.00 0.00 175.35 174.92 1pnx s GLU 122 N 2.19 4.19 0.15 4.03 2.02 -1.26 -0.72 118.70 129.30 1pnx s GLU 122 Ca -0.02 0.45 0.08 0.00 0.02 0.00 0.00 54.97 55.49 1pnx s GLU 122 Cb -0.04 -3.56 -0.04 0.00 0.10 0.00 0.00 34.13 30.59 1pnx s GLU 122 CO -0.17 -0.16 -0.18 -0.51 0.02 0.00 0.00 175.26 174.27 1pnx s LEU 123 N 1.67 2.41 0.00 1.80 1.43 0.60 -5.01 118.68 121.58 1pnx s LEU 123 Ca 0.25 -0.82 0.00 0.00 -1.03 0.00 0.00 54.13 52.52 1pnx s LEU 123 Cb -0.15 -0.77 0.00 0.00 0.03 0.00 0.00 46.19 45.29 1pnx s LEU 123 CO 0.10 -0.04 0.00 0.61 0.23 0.00 0.00 176.35 177.24 1pnx n GLY 124 N 0.46 0.54 3.73 -3.19 0.00 -1.26 -0.30 105.19 105.18 1pnx n GLY 124 Ca -0.15 -0.88 -0.42 0.00 0.00 0.00 0.00 46.02 44.57 1pnx n GLY 124 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1pnx s SER 125 N -4.00 6.43 -0.45 1.61 0.15 0.63 -4.87 113.70 113.20 1pnx s SER 125 Ca 0.00 2.83 0.04 0.00 0.70 0.00 0.00 55.95 59.52 1pnx s SER 125 Cb 0.00 -2.61 0.51 0.00 -1.71 0.00 0.00 66.02 62.21 1pnx s SER 125 CO 0.00 -0.91 1.69 0.54 1.20 0.00 0.00 173.24 175.76 1pnx n ARG 126 N 3.33 2.57 -1.97 5.44 1.74 -1.26 -4.00 116.66 122.51 1pnx n ARG 126 Ca 0.13 -3.40 -0.43 0.00 -0.77 0.00 0.00 57.85 53.38 1pnx n ARG 126 Cb 0.37 -2.14 -0.03 0.00 -1.02 0.00 0.00 32.46 29.64 1pnx n ARG 126 CO 0.00 0.00 0.00 1.21 -1.52 0.00 0.00 177.63 177.32 1pnx s ASN 127 N -2.29 5.98 0.22 0.55 3.84 -1.26 -4.85 114.94 117.13 1pnx s ASN 127 Ca 0.55 1.49 -0.19 0.00 0.21 0.00 0.00 52.86 54.92 1pnx s ASN 127 Cb 0.46 -2.53 0.20 0.00 -0.55 0.00 0.00 41.25 38.83 1pnx s ASN 127 CO 0.02 -1.61 1.53 -0.81 -2.79 0.00 0.00 177.10 173.45 1pnx n PRO 128 N 8.26 -0.26 -0.24 0.43 -0.04 -1.26 0.57 135.00 142.46 1pnx n PRO 128 Ca 0.23 1.52 0.15 0.00 -0.04 0.00 0.00 63.50 65.36 1pnx n PRO 128 Cb 0.46 -2.25 0.45 0.00 -0.04 0.00 0.00 33.50 32.12 1pnx n PRO 128 CO 0.00 0.00 0.00 0.82 -0.04 0.00 0.00 175.50 176.28 1pnx h ILE 129 N 0.00 0.77 0.00 0.52 2.04 -1.99 0.47 117.51 119.31 1pnx h ILE 129 Ca 0.32 -0.18 -0.20 0.00 1.00 0.00 0.00 64.86 65.79 1pnx h ILE 129 Cb 0.57 0.18 -0.03 0.00 -0.74 0.00 0.00 36.82 36.80 1pnx h ILE 129 CO -0.98 0.10 -1.15 0.78 0.00 0.00 0.00 178.15 176.90 1pnx h ASN 130 N 0.54 0.00 0.26 1.72 2.35 -0.24 -2.85 115.58 117.36 1pnx h ASN 130 Ca 0.44 0.00 -0.14 0.00 -0.55 0.00 0.00 56.30 56.05 1pnx h ASN 130 Cb 0.90 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 39.26 1pnx h ASN 130 CO -0.18 0.82 -0.55 0.40 -1.65 0.00 0.00 177.43 176.27 1pnx h ILE 131 N 0.00 1.36 0.57 2.81 1.08 0.96 -0.88 117.51 123.40 1pnx h ILE 131 Ca -0.11 -1.84 -0.03 0.00 -0.39 0.00 0.00 64.86 62.50 1pnx h ILE 131 Cb 1.72 1.88 0.01 0.00 -3.07 0.00 0.00 36.82 37.35 1pnx h ILE 131 CO 0.09 0.55 -0.27 0.00 -0.69 0.00 0.00 178.15 177.83 1pnx h ALA 132 N 1.19 -1.09 -0.93 1.87 0.00 -0.16 0.15 119.26 120.29 1pnx h ALA 132 Ca 0.00 -0.17 0.22 0.00 0.00 0.00 0.00 54.91 54.97 1pnx h ALA 132 Cb 1.03 0.29 -0.12 0.00 0.00 0.00 0.00 17.79 19.00 1pnx h ALA 132 CO 0.09 -1.03 0.47 1.88 0.00 0.00 0.00 179.25 180.66 1pnx h TYR 133 N -0.83 0.80 -0.43 0.00 0.99 -1.51 0.21 116.97 116.20 1pnx h TYR 133 Ca -0.08 0.04 0.02 0.00 2.00 0.00 0.00 58.73 60.71 1pnx h TYR 133 Cb 0.58 -0.21 -0.03 0.00 1.00 0.00 0.00 36.73 38.08 1pnx h TYR 133 CO 0.08 0.02 0.25 0.00 -0.00 0.00 0.00 178.16 178.51 1pnx h ALA 134 N 1.70 0.54 0.98 3.88 0.00 -0.95 -1.04 119.26 124.38 1pnx h ALA 134 Ca 0.58 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 55.43 1pnx h ALA 134 Cb 1.08 -0.12 0.01 0.00 0.00 0.00 0.00 17.79 18.75 1pnx h ALA 134 CO -0.49 -0.07 -0.47 1.15 0.00 0.00 0.00 179.25 179.37 1pnx h THR 135 N 0.51 0.00 -0.86 0.00 2.02 0.23 -0.93 112.91 113.89 1pnx h THR 135 Ca 0.17 -0.00 0.22 0.00 0.77 0.00 0.00 66.41 67.56 1pnx h THR 135 Cb 0.01 0.00 -0.15 0.00 -1.74 0.00 0.00 68.15 66.27 1pnx h THR 135 CO -0.08 0.00 0.05 0.24 0.37 0.00 0.00 175.52 176.11 1pnx h MET 136 N -1.32 0.09 -0.52 6.66 2.07 -1.10 0.43 114.93 121.24 1pnx h MET 136 Ca -0.14 -0.01 -0.01 0.00 -2.07 0.00 0.00 59.70 57.48 1pnx h MET 136 Cb 1.01 -0.02 -0.02 0.00 -1.87 0.00 0.00 31.60 30.70 1pnx h MET 136 CO 0.22 0.06 0.30 0.93 1.07 0.00 0.00 176.91 179.49 1pnx h GLU 137 N 0.10 0.71 -0.71 1.72 4.39 -0.99 0.13 114.58 119.92 1pnx h GLU 137 Ca 0.50 -0.07 0.07 0.00 0.34 0.00 0.00 59.36 60.20 1pnx h GLU 137 Cb 0.96 -0.14 -0.06 0.00 -0.10 0.00 0.00 28.75 29.41 1pnx h GLU 137 CO -0.75 0.53 0.39 0.00 -1.16 0.00 0.00 179.01 178.02 1pnx h ALA 138 N 1.14 0.96 -0.07 3.43 0.00 0.12 -1.75 119.26 123.08 1pnx h ALA 138 Ca 0.18 0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.12 1pnx h ALA 138 Cb 0.01 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 17.69 1pnx h ALA 138 CO -0.03 0.04 0.03 -0.07 0.00 0.00 0.00 179.25 179.22 1pnx h LEU 139 N 0.69 0.10 -1.08 0.00 3.38 -0.21 -2.77 115.31 115.41 1pnx h LEU 139 Ca 0.33 -0.15 0.19 0.00 0.09 0.00 0.00 57.88 58.34 1pnx h LEU 139 Cb 0.25 -0.03 -0.10 0.00 0.09 0.00 0.00 40.66 40.87 1pnx h LEU 139 CO -0.21 0.22 0.61 0.03 0.09 0.00 0.00 178.44 179.19 1pnx h ARG 140 N -0.03 0.69 0.00 1.13 3.08 -0.27 -1.19 114.38 117.80 1pnx h ARG 140 Ca 0.02 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.03 1pnx h ARG 140 Cb 0.15 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 30.04 1pnx h ARG 140 CO -0.00 0.46 0.00 1.04 -1.07 0.00 0.00 179.97 180.40 1pnx n GLN 141 N -4.72 0.01 -1.70 0.04 6.02 -0.73 -4.85 117.38 111.46 1pnx n GLN 141 Ca 0.23 0.11 -0.41 0.00 -0.01 0.00 0.00 57.00 56.92 1pnx n GLN 141 Cb 0.59 -1.50 0.01 0.00 1.02 0.00 0.00 30.24 30.37 1pnx n GLN 141 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 1pnx n LEU 142 N -1.49 3.93 -4.18 1.08 4.77 -0.45 -5.01 117.00 115.66 1pnx n LEU 142 Ca 0.06 1.11 -0.11 0.00 -0.03 0.00 0.00 56.01 57.04 1pnx n LEU 142 Cb 0.26 -1.49 -0.10 0.00 -2.33 0.00 0.00 43.42 39.76 1pnx n LEU 142 CO 0.21 -0.68 -0.38 -0.13 -1.33 0.00 0.00 177.39 175.08 1pnx s ARG 143 N -2.18 0.86 0.10 3.23 1.81 -1.26 -4.96 118.95 116.56 1pnx s ARG 143 Ca 0.61 -1.36 0.09 0.00 -1.72 0.00 0.00 55.73 53.35 1pnx s ARG 143 Cb -0.51 -0.20 -0.04 0.00 -0.45 0.00 0.00 34.95 33.75 1pnx s ARG 143 CO 0.58 -0.04 -0.21 0.99 -0.68 0.00 0.00 175.30 175.94 1pnx s THR 144 N -3.64 2.61 0.54 0.02 2.01 -1.26 -4.77 115.64 111.15 1pnx s THR 144 Ca 0.13 -1.51 0.43 0.00 0.31 0.00 0.00 61.69 61.05 1pnx s THR 144 Cb 0.05 -2.16 0.64 0.00 0.01 0.00 0.00 72.50 71.05 1pnx s THR 144 CO -0.04 0.16 1.68 0.50 -0.69 0.00 0.00 174.62 176.23 1pnx h LYS 145 N 4.00 0.01 0.05 4.92 3.64 -1.98 0.61 116.57 127.82 1pnx h LYS 145 Ca -0.50 -0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 58.88 1pnx h LYS 145 Cb 1.16 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.98 1pnx h LYS 145 CO 0.44 0.01 -0.03 0.00 -2.27 0.00 0.00 179.45 177.60 1pnx h ALA 146 N 1.23 -0.93 -0.89 5.00 0.00 -1.98 0.55 119.26 122.23 1pnx h ALA 146 Ca 0.77 -0.02 0.22 0.00 0.00 0.00 0.00 54.91 55.88 1pnx h ALA 146 Cb 3.02 0.03 -0.13 0.00 0.00 0.00 0.00 17.79 20.71 1pnx h ALA 146 CO -0.04 -0.92 0.37 -0.44 0.00 0.00 0.00 179.25 178.21 1pnx h ASP 147 N -0.08 0.28 -0.09 0.00 3.32 -0.33 0.33 116.42 119.85 1pnx h ASP 147 Ca -0.01 0.16 -0.01 0.00 0.02 0.00 0.00 57.03 57.19 1pnx h ASP 147 Cb 0.06 0.15 -0.00 0.00 0.22 0.00 0.00 39.33 39.76 1pnx h ASP 147 CO 0.01 -0.03 0.02 0.58 -1.72 0.00 0.00 179.24 178.11 1pnx h VAL 148 N 0.37 1.19 -0.52 -1.35 2.07 -0.70 0.38 116.25 117.69 1pnx h VAL 148 Ca 0.56 -0.58 0.01 0.00 0.82 0.00 0.00 66.70 67.51 1pnx h VAL 148 Cb 1.06 1.40 -0.03 0.00 -1.52 0.00 0.00 31.29 32.20 1pnx h VAL 148 CO -0.55 0.17 0.33 -0.08 0.02 0.00 0.00 177.57 177.46 1pnx h GLU 149 N -0.05 0.65 0.13 1.57 4.81 0.67 -1.50 114.58 120.86 1pnx h GLU 149 Ca 0.03 -0.04 0.01 0.00 -0.13 0.00 0.00 59.36 59.23 1pnx h GLU 149 Cb 0.24 -0.15 -0.03 0.00 0.63 0.00 0.00 28.75 29.45 1pnx h GLU 149 CO -0.00 0.43 -0.21 0.00 -0.73 0.00 0.00 179.01 178.50 1pnx h ARG 150 N 0.67 -0.40 -0.37 1.92 2.47 -0.20 -2.58 114.38 115.90 1pnx h ARG 150 Ca 0.20 0.03 0.10 0.00 -1.26 0.00 0.00 59.98 59.05 1pnx h ARG 150 Cb -0.04 0.09 -0.02 0.00 -1.65 0.00 0.00 29.97 28.35 1pnx h ARG 150 CO -0.06 -0.26 0.26 -0.07 0.56 0.00 0.00 179.97 180.40 1pnx h LEU 151 N -0.41 0.03 -3.12 3.04 3.38 0.29 -2.68 115.31 115.84 1pnx h LEU 151 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 1pnx h LEU 151 Cb 0.42 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.17 1pnx h LEU 151 CO -0.10 0.02 0.00 0.54 0.09 0.00 0.00 178.44 178.98 1pnx n ARG 152 N -4.44 3.55 0.00 1.13 1.74 -0.61 -4.80 116.66 113.23 1pnx n ARG 152 Ca 0.06 -2.80 0.00 0.00 -0.77 0.00 0.00 57.85 54.34 1pnx n ARG 152 Cb 0.43 -1.82 0.00 0.00 -1.02 0.00 0.00 32.46 30.05 1pnx n ARG 152 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1pnx n LYS 153 N 0.93 0.00 -0.52 5.56 4.76 -1.01 -5.05 118.16 122.83 1pnx n LYS 153 Ca 0.24 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.68 1pnx n LYS 153 Cb 0.84 -0.17 0.00 0.00 -1.84 0.00 0.00 35.03 33.86 1pnx n LYS 153 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44