#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3a44 n GLU 3 N 0.00 1.21 -0.03 -0.41 4.71 -1.26 -4.09 120.64 120.77 3a44 n GLU 3 Ca 0.00 -0.98 -0.01 0.00 -0.01 0.00 0.00 57.16 56.16 3a44 n GLU 3 Cb 0.00 -1.48 -0.00 0.00 -1.01 0.00 0.00 31.44 28.95 3a44 n GLU 3 CO 0.00 0.00 0.00 2.35 0.09 0.00 0.00 177.13 179.57 3a44 h TRP 4 N 2.39 0.00 -1.69 -0.32 7.01 -1.98 -3.18 115.95 118.18 3a44 h TRP 4 Ca 0.00 0.00 0.53 0.00 2.11 0.00 0.00 58.89 61.53 3a44 h TRP 4 Cb 0.74 0.00 -0.11 0.00 -2.10 0.00 0.00 29.16 27.69 3a44 h TRP 4 CO 0.00 0.00 1.17 0.00 -2.79 0.00 0.00 178.44 176.82 3a44 n ALA 5 N -2.69 1.64 0.17 2.65 0.00 -1.26 0.37 120.51 121.39 3a44 n ALA 5 Ca -0.02 0.75 0.04 0.00 0.00 0.00 0.00 53.44 54.21 3a44 n ALA 5 Cb 0.07 -1.10 0.30 0.00 0.00 0.00 0.00 19.45 18.72 3a44 n ALA 5 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 3a44 h LEU 6 N 0.00 0.00 0.00 0.00 4.07 -1.71 -2.64 115.31 115.03 3a44 h LEU 6 Ca 0.91 0.00 -0.20 0.00 0.08 0.00 0.00 57.88 58.67 3a44 h LEU 6 Cb 3.33 0.00 -0.03 0.00 1.08 0.00 0.00 40.66 45.03 3a44 h LEU 6 CO -0.22 0.44 -1.59 0.00 -1.08 0.00 0.00 178.44 175.98 3a44 n ALA 7 N -2.34 1.88 -0.12 1.53 0.00 1.18 -2.99 120.51 119.64 3a44 n ALA 7 Ca -0.01 -0.66 -0.12 0.00 0.00 0.00 0.00 53.44 52.66 3a44 n ALA 7 Cb 0.53 -0.85 -0.02 0.00 0.00 0.00 0.00 19.45 19.11 3a44 n ALA 7 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 3a44 h ASP 8 N 0.00 0.78 0.50 0.00 1.82 -0.99 0.38 116.42 118.92 3a44 h ASP 8 Ca -0.21 -0.40 -0.02 0.00 -0.39 0.00 0.00 57.03 56.00 3a44 h ASP 8 Cb 1.68 -0.21 0.00 0.00 0.68 0.00 0.00 39.33 41.48 3a44 h ASP 8 CO 0.05 1.01 -0.24 0.00 -1.61 0.00 0.00 179.24 178.44 3a44 h ALA 9 N 0.80 -0.94 -0.04 -0.78 0.00 -1.62 0.01 119.26 116.69 3a44 h ALA 9 Ca 0.08 -0.15 0.01 0.00 0.00 0.00 0.00 54.91 54.86 3a44 h ALA 9 Cb 0.71 0.26 -0.00 0.00 0.00 0.00 0.00 17.79 18.75 3a44 h ALA 9 CO 0.05 -0.89 0.10 0.82 0.00 0.00 0.00 179.25 179.33 3a44 h ILE 10 N -0.83 0.20 0.00 0.00 2.04 -1.56 0.57 117.51 117.93 3a44 h ILE 10 Ca -0.07 0.00 -0.04 0.00 1.00 0.00 0.00 64.86 65.75 3a44 h ILE 10 Cb 0.52 0.91 -0.01 0.00 -0.74 0.00 0.00 36.82 37.50 3a44 h ILE 10 CO 0.11 0.00 -1.19 0.52 0.00 0.00 0.00 178.15 177.59 3a44 n VAL 11 N -3.35 0.71 0.05 1.67 0.31 0.13 -2.99 118.33 114.87 3a44 n VAL 11 Ca -0.02 -0.58 -0.15 0.00 -0.01 0.00 0.00 64.34 63.58 3a44 n VAL 11 Cb 0.17 -0.40 -0.14 0.00 -0.91 0.00 0.00 33.84 32.56 3a44 n VAL 11 CO 0.00 0.00 0.00 -0.09 -1.32 0.00 0.00 176.83 175.42 3a44 h ARG 12 N 0.00 0.20 -0.58 5.55 2.43 0.12 -2.84 114.38 119.26 3a44 h ARG 12 Ca -0.04 -0.33 -0.06 0.00 -0.81 0.00 0.00 59.98 58.73 3a44 h ARG 12 Cb 1.14 0.12 -0.03 0.00 -0.42 0.00 0.00 29.97 30.79 3a44 h ARG 12 CO 0.01 1.04 0.11 1.15 -1.51 0.00 0.00 179.97 180.77 3a44 h THR 13 N 0.05 1.24 0.01 0.20 2.02 -0.10 -1.55 112.91 114.78 3a44 h THR 13 Ca -0.22 -0.91 -0.25 0.00 0.77 0.00 0.00 66.41 65.79 3a44 h THR 13 Cb 1.99 0.68 0.01 0.00 -1.74 0.00 0.00 68.15 69.09 3a44 h THR 13 CO 0.15 0.34 -1.02 0.58 0.37 0.00 0.00 175.52 175.94 3a44 h VAL 14 N 0.87 1.33 0.00 3.16 2.07 -1.62 -3.03 116.25 119.02 3a44 h VAL 14 Ca 0.18 -2.34 0.00 0.00 0.82 0.00 0.00 66.70 65.36 3a44 h VAL 14 Cb 0.36 2.42 0.00 0.00 -1.52 0.00 0.00 31.29 32.55 3a44 h VAL 14 CO 0.00 0.71 -0.02 0.18 0.02 0.00 0.00 177.57 178.47 3a44 n LEU 15 N -3.81 0.54 0.06 2.57 4.77 -1.07 -2.36 117.00 117.70 3a44 n LEU 15 Ca -0.10 0.54 -0.13 0.00 -0.03 0.00 0.00 56.01 56.29 3a44 n LEU 15 Cb 0.87 -0.38 -0.14 0.00 -2.33 0.00 0.00 43.42 41.45 3a44 n LEU 15 CO 0.54 -0.11 -0.16 0.44 -1.33 0.00 0.00 177.39 176.77 3a44 h ASP 16 N 0.00 0.24 0.40 -1.43 3.32 -1.30 -2.97 116.42 114.68 3a44 h ASP 16 Ca 0.00 -0.31 -0.02 0.00 0.02 0.00 0.00 57.03 56.72 3a44 h ASP 16 Cb 0.66 -0.08 0.00 0.00 0.22 0.00 0.00 39.33 40.13 3a44 h ASP 16 CO 0.00 1.25 -0.19 0.22 -1.72 0.00 0.00 179.24 178.80 3a44 h TYR 17 N 0.04 -0.49 -1.00 4.55 5.03 -1.48 -2.67 116.97 120.95 3a44 h TYR 17 Ca -0.16 -0.01 0.20 0.00 2.58 0.00 0.00 58.73 61.34 3a44 h TYR 17 Cb 1.94 0.16 -0.11 0.00 1.55 0.00 0.00 36.73 40.27 3a44 h TYR 17 CO 0.04 -0.28 0.60 0.00 -1.32 0.00 0.00 178.16 177.20 3a44 h ALA 18 N -1.07 1.67 -0.22 1.82 0.00 -1.62 -1.67 119.26 118.16 3a44 h ALA 18 Ca -0.05 0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 3a44 h ALA 18 Cb 0.44 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 3a44 h ALA 18 CO 0.09 -0.09 -0.01 -0.56 0.00 0.00 0.00 179.25 178.68 3a44 h GLN 19 N 0.73 0.40 -0.20 0.00 -0.00 -1.58 -1.81 115.11 112.64 3a44 h GLN 19 Ca 0.59 -0.13 0.00 0.00 -0.00 0.00 0.00 58.65 59.10 3a44 h GLN 19 Cb 0.94 -0.03 0.00 0.00 -0.00 0.00 0.00 27.48 28.39 3a44 h GLN 19 CO -0.40 0.60 0.00 2.89 -0.00 0.00 0.00 178.83 181.92 3a44 n ARG 20 N -4.65 0.93 0.00 0.06 1.85 -0.71 -2.47 116.66 111.68 3a44 n ARG 20 Ca -0.04 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.81 3a44 n ARG 20 Cb 0.25 -1.10 0.00 0.00 -1.05 0.00 0.00 32.46 30.56 3a44 n ARG 20 CO 0.00 0.00 0.00 0.39 -0.01 0.00 0.00 177.63 178.01 3a44 n GLU 21 N -0.38 2.78 -3.75 2.89 -0.58 -0.75 -5.02 120.64 115.83 3a44 n GLU 21 Ca 0.00 -0.20 -0.26 0.00 -0.42 0.00 0.00 57.16 56.28 3a44 n GLU 21 Cb 0.05 -0.67 0.05 0.00 -0.57 0.00 0.00 31.44 30.30 3a44 n GLU 21 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3a44 n GLY 22 N 0.46 -0.47 3.83 0.62 0.00 -0.73 -4.95 105.19 103.94 3a44 n GLY 22 Ca 0.00 0.20 -0.33 0.00 0.00 0.00 0.00 46.02 45.88 3a44 n GLY 22 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3a44 s ALA 23 N -3.37 3.14 -1.09 4.61 0.00 -0.93 -4.97 121.76 119.14 3a44 s ALA 23 Ca 0.49 0.30 0.24 0.00 0.00 0.00 0.00 51.96 52.99 3a44 s ALA 23 Cb -0.23 -3.04 0.38 0.00 0.00 0.00 0.00 23.12 20.23 3a44 s ALA 23 CO 0.79 0.19 1.33 -1.13 0.00 0.00 0.00 175.76 176.94 3a44 n SER 24 N -0.47 0.67 0.00 0.00 3.41 -1.26 -4.93 113.62 111.04 3a44 n SER 24 Ca 0.06 -0.47 0.00 0.00 -0.26 0.00 0.00 58.87 58.20 3a44 n SER 24 Cb 0.53 0.38 0.00 0.00 -0.26 0.00 0.00 64.21 64.87 3a44 n SER 24 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 175.04 173.74 3a44 n ARG 25 N -1.40 0.00 -3.49 4.33 3.00 -1.26 -4.93 116.66 112.90 3a44 n ARG 25 Ca 0.06 0.00 -0.38 0.00 -0.00 0.00 0.00 57.85 57.53 3a44 n ARG 25 Cb 0.34 0.00 -0.09 0.00 0.00 0.00 0.00 32.46 32.71 3a44 n ARG 25 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 3a44 s VAL 26 N -1.36 5.25 -0.17 5.15 1.01 0.11 -4.97 120.40 125.43 3a44 s VAL 26 Ca 0.00 0.43 0.02 0.00 0.00 0.00 0.00 61.98 62.43 3a44 s VAL 26 Cb 0.00 -3.62 -0.22 0.00 0.00 0.00 0.00 36.38 32.53 3a44 s VAL 26 CO 0.00 0.24 0.17 0.29 0.00 0.00 0.00 175.10 175.80 3a44 n LYS 27 N 4.83 0.69 -3.88 2.72 4.76 -1.26 -4.39 118.16 121.63 3a44 n LYS 27 Ca -0.11 0.19 -0.10 0.00 -2.87 0.00 0.00 58.31 55.42 3a44 n LYS 27 Cb 0.51 -1.63 -0.08 0.00 -1.84 0.00 0.00 35.03 31.99 3a44 n LYS 27 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3a44 s ALA 28 N -2.54 -0.22 -0.16 7.82 0.00 -1.26 -1.24 121.76 124.16 3a44 s ALA 28 Ca -0.22 -0.45 -0.04 0.00 0.00 0.00 0.00 51.96 51.24 3a44 s ALA 28 Cb 0.08 0.31 0.07 0.00 0.00 0.00 0.00 23.12 23.58 3a44 s ALA 28 CO 0.73 -0.38 0.19 0.08 0.00 0.00 0.00 175.76 176.38 3a44 s VAL 29 N -2.88 -0.29 -0.14 0.00 1.01 -0.18 -4.92 120.40 113.00 3a44 s VAL 29 Ca -0.03 0.07 -0.12 0.00 0.00 0.00 0.00 61.98 61.90 3a44 s VAL 29 Cb 0.00 -0.52 -0.05 0.00 0.00 0.00 0.00 36.38 35.81 3a44 s VAL 29 CO -0.06 -0.07 0.25 -0.60 0.00 0.00 0.00 175.10 174.62 3a44 s ARG 30 N 2.31 4.03 0.02 2.72 3.52 -1.26 -1.88 118.95 128.41 3a44 s ARG 30 Ca 0.05 0.04 0.07 0.00 -0.13 0.00 0.00 55.73 55.76 3a44 s ARG 30 Cb -0.14 -3.35 -0.02 0.00 -1.56 0.00 0.00 34.95 29.88 3a44 s ARG 30 CO -0.09 0.42 -0.22 0.08 -0.81 0.00 0.00 175.30 174.67 3a44 s VAL 31 N -0.07 1.79 -0.04 7.11 1.01 -0.05 -4.97 120.40 125.18 3a44 s VAL 31 Ca 0.16 -1.14 0.06 0.00 0.00 0.00 0.00 61.98 61.05 3a44 s VAL 31 Cb -0.13 -1.52 -0.02 0.00 0.00 0.00 0.00 36.38 34.71 3a44 s VAL 31 CO 0.04 0.34 -0.22 -0.69 0.00 0.00 0.00 175.10 174.57 3a44 s VAL 32 N -0.70 2.37 -0.03 2.92 1.01 -1.25 0.14 120.40 124.86 3a44 s VAL 32 Ca 0.09 -0.98 0.03 0.00 0.00 0.00 0.00 61.98 61.13 3a44 s VAL 32 Cb -0.09 -1.87 -0.00 0.00 0.00 0.00 0.00 36.38 34.42 3a44 s VAL 32 CO 0.01 0.58 -0.13 -0.76 0.00 0.00 0.00 175.10 174.79 3a44 s LEU 33 N -0.50 1.86 0.34 3.92 1.02 0.30 -4.89 118.68 120.73 3a44 s LEU 33 Ca 0.06 -0.28 -0.28 0.00 0.02 0.00 0.00 54.13 53.66 3a44 s LEU 33 Cb -0.11 -0.78 -0.09 0.00 0.02 0.00 0.00 46.19 45.23 3a44 s LEU 33 CO 0.01 0.11 1.19 -0.83 0.02 0.00 0.00 176.35 176.85 3a44 s GLY 34 N 0.11 2.97 0.00 -3.19 0.00 -1.26 0.20 107.32 106.14 3a44 s GLY 34 Ca -0.03 1.04 0.04 0.00 0.00 0.00 0.00 44.72 45.77 3a44 s GLY 34 CO 0.01 1.63 0.56 -1.84 0.00 0.00 0.00 173.10 173.46 3a44 n GLU 35 N 0.64 0.22 0.00 2.90 0.28 -1.13 -0.60 120.64 122.95 3a44 n GLU 35 Ca 0.01 0.00 0.12 0.00 -0.16 0.00 0.00 57.16 57.13 3a44 n GLU 35 Cb 0.44 -1.26 0.21 0.00 1.43 0.00 0.00 31.44 32.26 3a44 n GLU 35 CO 0.00 0.00 0.00 1.28 -0.16 0.00 0.00 177.13 178.25 3a44 n LEU 36 N -0.76 1.80 -4.66 -1.84 4.77 -1.26 -4.90 117.00 110.17 3a44 n LEU 36 Ca 0.03 -0.61 -0.42 0.00 -0.03 0.00 0.00 56.01 54.98 3a44 n LEU 36 Cb 0.01 -0.04 -0.04 0.00 -2.33 0.00 0.00 43.42 41.03 3a44 n LEU 36 CO 0.02 0.32 0.71 -1.10 -1.33 0.00 0.00 177.39 176.01 3a44 s GLN 37 N -2.34 4.24 -0.14 3.23 -1.52 0.24 -4.93 119.66 118.43 3a44 s GLN 37 Ca 0.25 1.08 0.04 0.00 -1.95 0.00 0.00 55.36 54.78 3a44 s GLN 37 Cb 0.19 -3.62 0.33 0.00 -0.22 0.00 0.00 33.01 29.69 3a44 s GLN 37 CO 0.48 -0.49 1.19 -0.40 -0.25 0.00 0.00 175.29 175.81 3a44 n ASP 38 N 5.85 3.18 -4.89 5.90 5.75 -1.26 -4.92 116.55 126.15 3a44 n ASP 38 Ca 0.07 -2.52 -0.30 0.00 -0.01 0.00 0.00 54.79 52.02 3a44 n ASP 38 Cb 0.48 -0.61 -0.04 0.00 -1.03 0.00 0.00 41.12 39.91 3a44 n ASP 38 CO 0.00 0.00 0.00 0.68 -0.11 0.00 0.00 177.20 177.77 3a44 s VAL 39 N -1.64 5.00 -0.47 2.12 -7.23 -1.26 -5.06 120.40 111.87 3a44 s VAL 39 Ca 0.24 0.23 -0.18 0.00 -1.81 0.00 0.00 61.98 60.46 3a44 s VAL 39 Cb 0.19 -3.67 0.04 0.00 0.56 0.00 0.00 36.38 33.50 3a44 s VAL 39 CO 0.06 -0.17 0.55 0.00 -0.31 0.00 0.00 175.10 175.22 3a44 s ALA 40 N -1.92 3.41 0.44 1.32 0.00 -1.26 -4.98 121.76 118.77 3a44 s ALA 40 Ca 0.45 -1.63 0.22 0.00 0.00 0.00 0.00 51.96 51.00 3a44 s ALA 40 Cb -0.11 -3.22 1.20 0.00 0.00 0.00 0.00 23.12 20.99 3a44 s ALA 40 CO 0.26 -1.82 1.83 1.05 0.00 0.00 0.00 175.76 177.08 3a44 h GLU 41 N 8.87 0.29 0.00 0.00 4.11 -1.99 -1.57 114.58 124.29 3a44 h GLU 41 Ca -0.27 -0.02 -0.02 0.00 0.07 0.00 0.00 59.36 59.12 3a44 h GLU 41 Cb 1.10 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.28 3a44 h GLU 41 CO 0.89 0.19 -0.12 0.38 0.07 0.00 0.00 179.01 180.43 3a44 h ASP 42 N 0.30 0.00 0.68 3.06 -0.00 -1.99 -1.63 116.42 116.83 3a44 h ASP 42 Ca 0.52 0.00 -0.17 0.00 -0.00 0.00 0.00 57.03 57.38 3a44 h ASP 42 Cb 1.48 0.00 -0.02 0.00 -0.00 0.00 0.00 39.33 40.79 3a44 h ASP 42 CO -0.18 0.12 -0.77 0.40 -0.00 0.00 0.00 179.24 178.81 3a44 h ILE 43 N 0.00 1.52 -0.14 4.15 2.04 -1.69 -0.41 117.51 122.97 3a44 h ILE 43 Ca -0.00 -2.54 -0.16 0.00 1.00 0.00 0.00 64.86 63.16 3a44 h ILE 43 Cb 0.64 2.38 -0.01 0.00 -0.74 0.00 0.00 36.82 39.09 3a44 h ILE 43 CO 0.02 0.73 -0.59 0.58 0.00 0.00 0.00 178.15 178.89 3a44 h VAL 44 N 0.04 1.34 -0.10 1.67 2.07 -1.36 0.81 116.25 120.72 3a44 h VAL 44 Ca -0.02 -1.89 -0.06 0.00 0.82 0.00 0.00 66.70 65.56 3a44 h VAL 44 Cb 1.36 1.88 -0.00 0.00 -1.52 0.00 0.00 31.29 33.01 3a44 h VAL 44 CO 0.11 0.57 -0.17 0.50 0.02 0.00 0.00 177.57 178.60 3a44 h LYS 45 N 0.34 0.30 -0.42 1.57 3.64 -1.17 0.34 116.57 121.16 3a44 h LYS 45 Ca -0.00 -0.18 0.09 0.00 -1.27 0.00 0.00 60.65 59.28 3a44 h LYS 45 Cb 1.12 0.02 -0.09 0.00 -0.41 0.00 0.00 32.23 32.87 3a44 h LYS 45 CO 0.10 0.76 -0.21 0.74 -2.27 0.00 0.00 179.45 178.58 3a44 h PHE 46 N -0.14 -0.54 -0.31 1.91 -1.00 -0.90 0.20 116.94 116.18 3a44 h PHE 46 Ca 0.01 0.05 -0.03 0.00 2.81 0.00 0.00 57.97 60.81 3a44 h PHE 46 Cb 0.74 0.30 -0.01 0.00 3.61 0.00 0.00 35.95 40.59 3a44 h PHE 46 CO 0.10 -0.29 0.08 0.00 -1.61 0.00 0.00 178.31 176.59 3a44 h ALA 47 N 1.14 0.40 0.69 2.45 0.00 -0.71 -2.44 119.26 120.79 3a44 h ALA 47 Ca 0.20 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.91 3a44 h ALA 47 Cb 0.45 -0.12 0.01 0.00 0.00 0.00 0.00 17.79 18.12 3a44 h ALA 47 CO -0.50 0.05 -0.33 0.52 0.00 0.00 0.00 179.25 178.99 3a44 h MET 48 N 0.33 -0.90 -0.99 0.00 2.86 0.27 -1.59 114.93 114.93 3a44 h MET 48 Ca 0.10 0.06 0.32 0.00 -2.06 0.00 0.00 59.70 58.11 3a44 h MET 48 Cb 0.27 0.20 -0.15 0.00 0.06 0.00 0.00 31.60 31.99 3a44 h MET 48 CO -0.00 -0.60 0.52 0.93 1.06 0.00 0.00 176.91 178.82 3a44 h GLU 49 N -1.05 0.28 -0.39 1.72 5.08 -0.70 0.38 114.58 119.91 3a44 h GLU 49 Ca -0.10 -0.02 -0.13 0.00 -1.00 0.00 0.00 59.36 58.12 3a44 h GLU 49 Cb 0.71 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.89 3a44 h GLU 49 CO 0.16 0.19 -0.28 1.96 -1.00 0.00 0.00 179.01 180.03 3a44 h GLN 50 N 0.29 0.83 0.00 2.33 1.08 -1.30 -3.02 115.11 115.31 3a44 h GLN 50 Ca 0.72 -0.37 -0.01 0.00 -1.45 0.00 0.00 58.65 57.53 3a44 h GLN 50 Cb 1.63 -0.02 -0.00 0.00 -0.05 0.00 0.00 27.48 29.04 3a44 h GLN 50 CO -0.63 1.01 -0.05 -0.07 -0.95 0.00 0.00 178.83 178.15 3a44 h LEU 51 N 0.70 0.00 0.00 1.46 -0.00 0.73 -3.08 115.31 115.12 3a44 h LEU 51 Ca 0.08 0.00 -0.06 0.00 -0.00 0.00 0.00 57.88 57.90 3a44 h LEU 51 Cb 0.83 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.48 3a44 h LEU 51 CO 0.07 0.05 -0.47 -0.26 -0.00 0.00 0.00 178.44 177.83 3a44 h PHE 52 N 0.00 0.00 -1.41 1.13 0.05 -1.11 -3.47 116.94 112.13 3a44 h PHE 52 Ca -0.00 0.00 -0.74 0.00 3.82 0.00 0.00 57.97 61.05 3a44 h PHE 52 Cb 0.86 0.00 0.04 0.00 2.00 0.00 0.00 35.95 38.85 3a44 h PHE 52 CO 0.00 0.26 0.43 0.00 -0.18 0.00 0.00 178.31 178.82 3a44 n ALA 53 N -2.19 -1.64 -1.03 2.45 0.00 -1.15 -0.78 120.51 116.17 3a44 n ALA 53 Ca 0.01 0.52 -0.01 0.00 0.00 0.00 0.00 53.44 53.96 3a44 n ALA 53 Cb 0.65 -2.00 -0.00 0.00 0.00 0.00 0.00 19.45 18.10 3a44 n ALA 53 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3a44 n GLY 54 N 2.61 0.48 3.38 0.00 0.00 -1.26 -5.03 105.19 105.38 3a44 n GLY 54 Ca 0.21 -0.75 -0.19 0.00 0.00 0.00 0.00 46.02 45.29 3a44 n GLY 54 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3a44 s THR 55 N -2.02 0.96 -2.00 2.61 -4.23 0.04 -5.02 115.64 105.99 3a44 s THR 55 Ca 0.00 -2.01 0.10 0.00 -1.18 0.00 0.00 61.69 58.60 3a44 s THR 55 Cb 0.00 -2.65 0.29 0.00 1.34 0.00 0.00 72.50 71.48 3a44 s THR 55 CO 0.00 -0.07 1.03 2.30 -0.54 0.00 0.00 174.62 177.34 3a44 n ILE 56 N -0.56 0.00 0.03 2.99 -5.35 -1.26 -1.90 119.36 113.31 3a44 n ILE 56 Ca -0.02 0.00 0.12 0.00 -0.27 0.00 0.00 62.75 62.58 3a44 n ILE 56 Cb 0.66 -0.68 0.26 0.00 -1.74 0.00 0.00 39.64 38.13 3a44 n ILE 56 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3a44 n ALA 57 N -0.89 2.40 -1.77 -1.28 0.00 -1.26 0.07 120.51 117.78 3a44 n ALA 57 Ca 0.08 -1.12 -0.40 0.00 0.00 0.00 0.00 53.44 52.00 3a44 n ALA 57 Cb 0.03 -0.89 -0.00 0.00 0.00 0.00 0.00 19.45 18.60 3a44 n ALA 57 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 3a44 s GLU 58 N -1.29 4.00 -1.02 0.00 2.12 -0.80 -2.98 118.70 118.73 3a44 s GLU 58 Ca 0.43 2.22 -0.05 0.00 0.36 0.00 0.00 54.97 57.92 3a44 s GLU 58 Cb 0.24 -2.80 0.01 0.00 0.26 0.00 0.00 34.13 31.83 3a44 s GLU 58 CO 0.32 -0.49 0.88 0.41 -0.54 0.00 0.00 175.26 175.85 3a44 n GLY 59 N 0.66 -0.20 3.41 -1.50 0.00 -1.26 -4.86 105.19 101.44 3a44 n GLY 59 Ca 0.03 0.03 -0.39 0.00 0.00 0.00 0.00 46.02 45.69 3a44 n GLY 59 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3a44 s ALA 60 N -3.26 3.24 0.14 4.61 0.00 -1.16 -4.84 121.76 120.49 3a44 s ALA 60 Ca 0.34 -1.45 -0.34 0.00 0.00 0.00 0.00 51.96 50.51 3a44 s ALA 60 Cb -0.15 -2.38 -0.14 0.00 0.00 0.00 0.00 23.12 20.45 3a44 s ALA 60 CO 0.57 -0.98 1.57 0.39 0.00 0.00 0.00 175.76 177.30 3a44 n GLU 61 N 4.97 2.05 -3.97 0.00 1.02 -0.37 -4.75 120.64 119.58 3a44 n GLU 61 Ca -0.14 0.74 -0.34 0.00 -0.02 0.00 0.00 57.16 57.40 3a44 n GLU 61 Cb 0.48 -2.50 -0.14 0.00 -0.02 0.00 0.00 31.44 29.26 3a44 n GLU 61 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 3a44 s ILE 62 N 1.07 2.76 0.12 -3.67 1.01 -1.26 -1.01 121.20 120.23 3a44 s ILE 62 Ca 0.80 -1.22 0.04 0.00 0.00 0.00 0.00 60.65 60.27 3a44 s ILE 62 Cb -0.71 -2.48 -0.04 0.00 0.01 0.00 0.00 42.46 39.24 3a44 s ILE 62 CO 0.40 0.09 0.10 -1.61 0.00 0.00 0.00 174.94 173.91 3a44 s GLU 63 N 1.27 2.87 0.01 2.79 2.02 -0.79 -5.01 118.70 121.86 3a44 s GLU 63 Ca -0.03 -0.79 0.06 0.00 0.02 0.00 0.00 54.97 54.23 3a44 s GLU 63 Cb -0.18 -2.67 -0.02 0.00 0.10 0.00 0.00 34.13 31.36 3a44 s GLU 63 CO -0.04 0.52 -0.17 -0.06 0.02 0.00 0.00 175.26 175.53 3a44 s PHE 64 N -1.56 1.55 0.03 1.61 2.99 -1.26 -0.87 117.98 120.47 3a44 s PHE 64 Ca 0.30 -0.33 0.02 0.00 0.00 0.00 0.00 56.93 56.93 3a44 s PHE 64 Cb -0.11 -0.96 -0.02 0.00 0.00 0.00 0.00 43.02 41.93 3a44 s PHE 64 CO 0.22 0.02 -0.08 0.08 -0.00 0.00 0.00 175.22 175.47 3a44 s VAL 65 N -0.61 0.57 0.08 -0.44 1.01 0.38 -4.91 120.40 116.49 3a44 s VAL 65 Ca 0.06 -0.87 -0.08 0.00 0.00 0.00 0.00 61.98 61.08 3a44 s VAL 65 Cb -0.07 -0.59 -0.06 0.00 0.00 0.00 0.00 36.38 35.66 3a44 s VAL 65 CO 0.00 -0.23 0.37 -0.70 0.00 0.00 0.00 175.10 174.55 3a44 s GLU 66 N -1.20 3.70 -0.40 2.72 2.12 -1.26 0.11 118.70 124.49 3a44 s GLU 66 Ca -0.06 0.07 -0.05 0.00 0.36 0.00 0.00 54.97 55.30 3a44 s GLU 66 Cb -0.08 -2.97 0.09 0.00 0.26 0.00 0.00 34.13 31.43 3a44 s GLU 66 CO 0.00 0.55 0.19 -2.00 -0.54 0.00 0.00 175.26 173.47 3a44 s GLU 67 N -2.07 2.27 0.36 4.30 2.12 0.13 -4.77 118.70 121.04 3a44 s GLU 67 Ca 0.34 -1.62 -0.23 0.00 0.36 0.00 0.00 54.97 53.82 3a44 s GLU 67 Cb -0.13 -3.59 -0.15 0.00 0.26 0.00 0.00 34.13 30.51 3a44 s GLU 67 CO 0.19 -0.97 0.34 -0.85 -0.54 0.00 0.00 175.26 173.43 3a44 n GLU 68 N 4.71 0.21 -3.50 4.30 -0.00 -1.26 -2.86 120.64 122.24 3a44 n GLU 68 Ca -0.07 0.08 -0.38 0.00 -0.00 0.00 0.00 57.16 56.79 3a44 n GLU 68 Cb 0.42 -1.17 -0.06 0.00 -0.00 0.00 0.00 31.44 30.63 3a44 n GLU 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 3a44 s ALA 69 N -1.46 3.69 -0.06 -1.84 0.00 -1.26 -4.81 121.76 116.03 3a44 s ALA 69 Ca 0.61 -0.22 -0.21 0.00 0.00 0.00 0.00 51.96 52.15 3a44 s ALA 69 Cb -0.69 -2.39 0.04 0.00 0.00 0.00 0.00 23.12 20.08 3a44 s ALA 69 CO 0.60 0.47 0.47 0.14 0.00 0.00 0.00 175.76 177.44 3a44 s VAL 70 N -1.05 0.03 0.07 0.00 -7.23 -1.26 -2.93 120.40 108.03 3a44 s VAL 70 Ca 0.24 -0.23 -0.01 0.00 -1.81 0.00 0.00 61.98 60.17 3a44 s VAL 70 Cb -0.17 -0.76 -0.04 0.00 0.56 0.00 0.00 36.38 35.98 3a44 s VAL 70 CO 0.13 -0.13 -0.02 -0.36 -0.31 0.00 0.00 175.10 174.42 3a44 s PHE 71 N -0.99 0.60 0.11 2.82 0.40 0.45 -5.00 117.98 116.37 3a44 s PHE 71 Ca -0.10 -1.08 0.08 0.00 -0.60 0.00 0.00 56.93 55.23 3a44 s PHE 71 Cb -0.03 -0.41 -0.04 0.00 0.51 0.00 0.00 43.02 43.05 3a44 s PHE 71 CO 0.05 -0.38 -0.20 0.21 0.70 0.00 0.00 175.22 175.60 3a44 s LYS 72 N -3.93 1.13 -0.22 0.44 2.20 -1.26 -0.36 119.74 117.74 3a44 s LYS 72 Ca 0.10 -1.19 -0.08 0.00 -0.36 0.00 0.00 55.97 54.44 3a44 s LYS 72 Cb 0.08 -1.35 -0.04 0.00 -1.51 0.00 0.00 37.83 35.01 3a44 s LYS 72 CO -0.08 0.31 0.09 0.00 -0.36 0.00 0.00 175.35 175.31 3a44 h ARG 74 N 7.47 0.90 -0.10 0.00 3.08 -1.92 0.75 114.38 124.56 3a44 h ARG 74 Ca -0.37 -0.32 -0.11 0.00 0.07 0.00 0.00 59.98 59.25 3a44 h ARG 74 Cb 1.17 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 31.14 3a44 h ARG 74 CO 0.64 0.96 -0.44 -0.97 -1.07 0.00 0.00 179.97 179.09 3a44 h ASN 75 N 0.76 0.26 0.00 7.04 -0.73 -1.98 -3.33 115.58 117.60 3a44 h ASN 75 Ca 0.13 -0.11 -0.00 0.00 1.87 0.00 0.00 56.30 58.19 3a44 h ASN 75 Cb 0.59 -0.07 -0.00 0.00 0.27 0.00 0.00 38.32 39.11 3a44 h ASN 75 CO 0.04 0.67 -1.16 0.00 -0.37 0.00 0.00 177.43 176.60 3a44 n ASN 77 N -1.64 0.00 -4.65 0.00 4.05 0.26 -4.96 115.26 108.32 3a44 n ASN 77 Ca -0.01 0.00 -0.43 0.00 0.45 0.00 0.00 54.58 54.59 3a44 n ASN 77 Cb 0.11 0.00 -0.03 0.00 1.23 0.00 0.00 39.78 41.09 3a44 n ASN 77 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 3a44 n TYR 78 N -2.00 2.41 -3.94 1.20 9.36 -1.25 -4.40 117.16 118.54 3a44 n TYR 78 Ca 0.00 -0.29 -0.37 0.00 3.32 0.00 0.00 57.90 60.57 3a44 n TYR 78 Cb 0.00 -2.77 -0.07 0.00 -0.63 0.00 0.00 39.34 35.87 3a44 n TYR 78 CO 0.00 0.00 0.00 -2.00 0.22 0.00 0.00 176.86 175.08 3a44 s GLU 79 N 4.68 3.43 0.14 2.98 2.12 -1.26 -1.50 118.70 129.29 3a44 s GLU 79 Ca 0.91 -0.18 -0.11 0.00 0.36 0.00 0.00 54.97 55.96 3a44 s GLU 79 Cb -0.47 -3.15 0.00 0.00 0.26 0.00 0.00 34.13 30.78 3a44 s GLU 79 CO 0.43 0.73 0.30 1.67 -0.54 0.00 0.00 175.26 177.85 3a44 s TRP 80 N -0.91 0.18 0.34 5.30 -2.14 0.52 -4.99 118.94 117.23 3a44 s TRP 80 Ca 0.14 -0.55 0.07 0.00 2.66 0.00 0.00 56.10 58.42 3a44 s TRP 80 Cb -0.12 0.04 -0.01 0.00 -3.10 0.00 0.00 33.47 30.28 3a44 s TRP 80 CO 0.03 -0.69 0.43 0.15 -2.66 0.00 0.00 176.95 174.22 3a44 s LYS 81 N -3.90 3.01 0.10 3.25 1.02 -1.26 -0.41 119.74 121.55 3a44 s LYS 81 Ca 0.10 -1.09 -0.31 0.00 0.02 0.00 0.00 55.97 54.69 3a44 s LYS 81 Cb 0.03 -2.73 -0.12 0.00 -0.52 0.00 0.00 37.83 34.49 3a44 s LYS 81 CO -0.05 0.06 1.59 1.25 -0.92 0.00 0.00 175.35 177.28 3a44 h LEU 82 N 0.98 -1.15 -0.58 3.17 5.85 -1.92 -3.04 115.31 118.61 3a44 h LEU 82 Ca -0.45 0.11 0.12 0.00 0.84 0.00 0.00 57.88 58.50 3a44 h LEU 82 Cb 1.26 0.41 -0.11 0.00 0.37 0.00 0.00 40.66 42.59 3a44 h LEU 82 CO 0.54 -0.51 -0.14 1.17 -0.34 0.00 0.00 178.44 179.16 3a44 n LYS 83 N -5.47 -0.05 -0.23 1.25 3.00 -1.26 0.14 118.16 115.53 3a44 n LYS 83 Ca -0.09 0.91 0.02 0.00 -0.00 0.00 0.00 58.31 59.16 3a44 n LYS 83 Cb 0.38 -1.36 0.14 0.00 0.00 0.00 0.00 35.03 34.20 3a44 n LYS 83 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.40 178.33 3a44 h GLU 84 N 0.00 0.37 -0.72 1.64 5.08 -1.95 -1.44 114.58 117.56 3a44 h GLU 84 Ca 0.28 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.61 3a44 h GLU 84 Cb 0.44 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.57 3a44 h GLU 84 CO -0.60 0.25 0.41 0.28 -1.00 0.00 0.00 179.01 178.35 3a44 h VAL 85 N 0.38 1.21 -0.68 3.13 2.07 0.10 -2.65 116.25 119.82 3a44 h VAL 85 Ca 0.36 -0.50 -0.01 0.00 0.82 0.00 0.00 66.70 67.37 3a44 h VAL 85 Cb 0.51 0.24 -0.03 0.00 -1.52 0.00 0.00 31.29 30.49 3a44 h VAL 85 CO -0.38 0.23 0.38 0.11 0.02 0.00 0.00 177.57 177.93 3a44 h LYS 86 N 0.99 0.95 -0.15 1.57 6.56 -0.98 -1.66 116.57 123.84 3a44 h LYS 86 Ca 0.26 -0.10 -0.14 0.00 -1.06 0.00 0.00 60.65 59.60 3a44 h LYS 86 Cb 0.00 -0.19 -0.01 0.00 -0.57 0.00 0.00 32.23 31.46 3a44 h LYS 86 CO -0.04 0.70 -0.50 -0.44 -2.06 0.00 0.00 179.45 177.10 3a44 h ASP 87 N 0.93 0.44 0.25 0.86 3.32 -1.39 0.75 116.42 121.58 3a44 h ASP 87 Ca 0.24 -0.22 -0.07 0.00 0.02 0.00 0.00 57.03 57.00 3a44 h ASP 87 Cb 0.02 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 39.44 3a44 h ASP 87 CO -0.04 0.87 -0.30 0.11 -1.72 0.00 0.00 179.24 178.16 3a44 h LYS 88 N 0.32 0.08 0.15 3.56 6.56 -1.22 -1.39 116.57 124.63 3a44 h LYS 88 Ca 0.01 -0.03 -0.31 0.00 -1.06 0.00 0.00 60.65 59.27 3a44 h LYS 88 Cb 1.00 -0.01 0.01 0.00 -0.57 0.00 0.00 32.23 32.66 3a44 h LYS 88 CO 0.09 0.38 -1.52 0.35 -2.06 0.00 0.00 179.45 176.68 3a44 h PHE 89 N 0.07 0.59 -0.28 -1.35 3.04 -0.90 -3.35 116.94 114.76 3a44 h PHE 89 Ca 0.01 -0.43 0.02 0.00 3.98 0.00 0.00 57.97 61.54 3a44 h PHE 89 Cb 0.57 -0.02 -0.01 0.00 2.56 0.00 0.00 35.95 39.04 3a44 h PHE 89 CO 0.00 1.59 0.19 -0.44 -2.02 0.00 0.00 178.31 177.64 3a44 h ASP 90 N -0.11 0.28 -0.21 0.41 3.45 0.70 -1.42 116.42 119.52 3a44 h ASP 90 Ca -0.31 -0.01 0.00 0.00 0.43 0.00 0.00 57.03 57.14 3a44 h ASP 90 Cb 1.92 -0.07 0.00 0.00 -0.56 0.00 0.00 39.33 40.62 3a44 h ASP 90 CO 0.13 0.20 0.00 -0.62 -1.57 0.00 0.00 179.24 177.37 3a44 n GLU 91 N -4.50 1.84 0.00 3.56 1.02 -0.54 -2.09 120.64 119.93 3a44 n GLU 91 Ca 0.02 -0.89 0.02 0.00 -0.02 0.00 0.00 57.16 56.28 3a44 n GLU 91 Cb 0.11 -1.43 -0.00 0.00 -0.02 0.00 0.00 31.44 30.10 3a44 n GLU 91 CO 0.00 0.00 0.00 -2.13 1.18 0.00 0.00 177.13 176.18 3a44 n ARG 92 N 0.18 2.43 0.00 3.49 0.63 -0.54 -4.09 116.66 118.76 3a44 n ARG 92 Ca 0.08 -0.40 0.11 0.00 -0.92 0.00 0.00 57.85 56.72 3a44 n ARG 92 Cb 0.35 -0.89 -0.09 0.00 0.45 0.00 0.00 32.46 32.28 3a44 n ARG 92 CO 0.00 0.00 0.00 -0.89 -2.51 0.00 0.00 177.63 174.23 3a44 n ILE 93 N -0.38 0.04 0.09 5.15 5.41 -0.89 -3.86 119.36 124.93 3a44 n ILE 93 Ca 0.02 -0.20 0.04 0.00 1.00 0.00 0.00 62.75 63.61 3a44 n ILE 93 Cb 0.08 0.51 -0.02 0.00 -0.71 0.00 0.00 39.64 39.50 3a44 n ILE 93 CO 0.00 0.00 0.00 0.11 0.00 0.00 0.00 176.55 176.66 3a44 h LYS 94 N 0.00 0.00 0.00 0.38 1.57 -1.65 -3.24 116.57 113.64 3a44 h LYS 94 Ca 0.00 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.74 3a44 h LYS 94 Cb 0.70 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.00 3a44 h LYS 94 CO 0.00 0.26 -0.21 1.05 -0.57 0.00 0.00 179.45 179.97 3a44 h GLU 95 N 0.00 0.00 0.00 3.15 -0.00 -1.71 -3.02 114.58 113.00 3a44 h GLU 95 Ca -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.29 3a44 h GLU 95 Cb 1.36 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 30.11 3a44 h GLU 95 CO 0.04 0.21 0.00 -0.25 -0.00 0.00 0.00 179.01 179.01 3a44 n ASP 96 N -3.19 0.00 -3.95 3.06 10.43 -1.22 -4.80 116.55 116.88 3a44 n ASP 96 Ca 0.02 -1.12 -0.31 0.00 2.57 0.00 0.00 54.79 55.95 3a44 n ASP 96 Cb 0.57 0.00 0.01 0.00 1.84 0.00 0.00 41.12 43.54 3a44 n ASP 96 CO 0.00 0.00 0.00 -0.38 -1.07 0.00 0.00 177.20 175.75 3a44 n ILE 97 N -0.50 -1.66 -2.70 0.53 -0.00 -1.14 -5.10 119.36 108.78 3a44 n ILE 97 Ca 0.00 0.00 -0.33 0.00 -0.00 0.00 0.00 62.75 62.42 3a44 n ILE 97 Cb 0.00 -2.46 -0.06 0.00 -0.00 0.00 0.00 39.64 37.12 3a44 n ILE 97 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.55 175.55 3a44 s HIS 98 N -3.26 3.28 0.00 1.39 4.02 -1.25 -5.11 115.29 114.35 3a44 s HIS 98 Ca 0.67 1.58 0.00 0.00 1.02 0.00 0.00 55.06 58.33 3a44 s HIS 98 Cb -0.34 -2.87 0.00 0.00 -1.02 0.00 0.00 32.58 28.34 3a44 s HIS 98 CO 0.82 -0.26 0.00 1.33 1.02 0.00 0.00 174.74 177.65 3a44 n VAL 103 N -0.85 0.00 -0.03 -0.90 0.24 -1.26 -5.03 118.33 110.49 3a44 n VAL 103 Ca 0.07 0.00 -0.14 0.00 -2.04 0.00 0.00 64.34 62.23 3a44 n VAL 103 Cb 0.54 0.00 -0.10 0.00 -1.47 0.00 0.00 33.84 32.80 3a44 n VAL 103 CO 0.00 0.00 0.00 -0.37 -2.14 0.00 0.00 176.83 174.32 3a44 h VAL 104 N 0.00 1.49 0.00 3.34 -1.51 -2.00 -3.11 116.25 114.45 3a44 h VAL 104 Ca 0.00 -1.67 -0.02 0.00 -1.23 0.00 0.00 66.70 63.78 3a44 h VAL 104 Cb 0.00 2.50 -0.00 0.00 -2.13 0.00 0.00 31.29 31.66 3a44 h VAL 104 CO 0.00 0.46 -0.10 -0.74 -1.23 0.00 0.00 177.57 175.96 3a44 h HIS 105 N -0.44 0.00 -0.13 5.19 -0.00 -2.00 -2.71 115.15 115.06 3a44 h HIS 105 Ca -0.01 0.00 -0.18 0.00 -0.00 0.00 0.00 60.37 60.18 3a44 h HIS 105 Cb 0.82 0.00 -0.00 0.00 -0.00 0.00 0.00 27.41 28.23 3a44 h HIS 105 CO 0.15 0.10 -0.66 0.00 -0.00 0.00 0.00 177.93 177.51 3a44 h ALA 106 N 1.90 0.59 -0.01 5.26 0.00 -1.89 -3.04 119.26 122.08 3a44 h ALA 106 Ca -0.00 -0.57 0.00 0.00 0.00 0.00 0.00 54.91 54.34 3a44 h ALA 106 Cb 0.23 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.96 3a44 h ALA 106 CO 0.01 0.72 -0.07 1.19 0.00 0.00 0.00 179.25 181.10 3a44 n PHE 107 N -3.90 0.00 -1.49 0.00 3.01 -1.04 -3.98 117.46 110.06 3a44 n PHE 107 Ca -0.04 0.00 0.07 0.00 1.01 0.00 0.00 57.45 58.49 3a44 n PHE 107 Cb 0.67 -0.05 0.14 0.00 -0.01 0.00 0.00 39.48 40.24 3a44 n PHE 107 CO 0.00 0.00 0.00 1.28 1.01 0.00 0.00 176.76 179.05 3a44 n LEU 108 N -0.26 2.16 -3.66 4.37 7.99 -1.08 -5.04 117.00 121.48 3a44 n LEU 108 Ca 0.17 -3.13 -0.12 0.00 -0.01 0.00 0.00 56.01 52.93 3a44 n LEU 108 Cb 0.32 -0.39 -0.08 0.00 -0.11 0.00 0.00 43.42 43.16 3a44 n LEU 108 CO 0.20 0.93 0.31 0.00 -1.51 0.00 0.00 177.39 177.32 3a44 s ALA 109 N -2.51 -1.62 -0.03 -1.18 0.00 -1.15 -4.43 121.76 110.83 3a44 s ALA 109 Ca 0.32 1.96 -0.37 0.00 0.00 0.00 0.00 51.96 53.86 3a44 s ALA 109 Cb 0.30 -1.15 -0.16 0.00 0.00 0.00 0.00 23.12 22.11 3a44 s ALA 109 CO -0.03 -0.32 1.51 0.00 0.00 0.00 0.00 175.76 176.92 3a44 h PRO 111 N 5.71 0.99 0.00 0.00 0.13 -1.90 -3.31 132.00 133.61 3a44 h PRO 111 Ca -0.47 -0.06 0.00 0.00 -0.87 0.00 0.00 66.00 64.60 3a44 h PRO 111 Cb 1.32 -0.22 0.00 0.00 0.13 0.00 0.00 31.00 32.23 3a44 h PRO 111 CO 0.85 0.65 0.00 1.63 -0.23 0.00 0.00 178.00 180.90 3a44 n LYS 112 N -4.46 0.00 -2.76 0.86 4.01 -1.26 -4.80 118.16 109.75 3a44 n LYS 112 Ca 0.11 0.33 -0.21 0.00 -0.51 0.00 0.00 58.31 58.04 3a44 n LYS 112 Cb 0.14 -1.31 0.06 0.00 -0.51 0.00 0.00 35.03 33.40 3a44 n LYS 112 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 3a44 h GLY 114 N 0.03 1.38 0.00 0.00 0.00 -1.87 -3.39 103.07 99.22 3a44 h GLY 114 Ca -0.38 -0.46 0.00 0.00 0.00 0.00 0.00 47.33 46.49 3a44 h GLY 114 CO 0.46 0.39 0.00 1.44 0.00 0.00 0.00 176.54 178.82 3a44 n SER 115 N -4.45 0.00 0.00 0.19 7.64 -1.26 -4.11 113.62 111.63 3a44 n SER 115 Ca 0.13 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.01 3a44 n SER 115 Cb 0.12 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.32 3a44 n SER 115 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 3a44 n HIS 116 N 14.00 0.00 -3.87 1.43 -0.00 -1.26 -4.90 115.22 120.62 3a44 n HIS 116 Ca 0.00 0.00 -0.28 0.00 0.46 0.00 0.00 57.72 57.90 3a44 n HIS 116 Cb 0.00 0.00 -0.16 0.00 -0.12 0.00 0.00 29.99 29.71 3a44 n HIS 116 CO 0.00 0.00 0.00 0.34 0.46 0.00 0.00 176.34 177.14 3a44 s ASP 117 N -2.79 2.83 0.00 0.26 2.15 -1.26 -4.88 116.67 112.98 3a44 s ASP 117 Ca 0.00 -0.68 0.00 0.00 0.43 0.00 0.00 52.55 52.30 3a44 s ASP 117 Cb 0.00 -0.86 0.00 0.00 -0.30 0.00 0.00 42.92 41.76 3a44 s ASP 117 CO 0.00 -0.20 0.00 2.22 -0.17 0.00 0.00 175.17 177.02 3a44 n PHE 118 N 4.90 0.00 -3.95 -5.34 1.16 -1.26 -4.95 117.46 108.03 3a44 n PHE 118 Ca -0.11 0.00 -0.10 0.00 -1.87 0.00 0.00 57.45 55.37 3a44 n PHE 118 Cb 0.48 0.00 -0.11 0.00 -1.61 0.00 0.00 39.48 38.23 3a44 n PHE 118 CO 0.00 0.00 0.00 -2.00 -1.87 0.00 0.00 176.76 172.89 3a44 s GLU 119 N 0.10 0.29 -0.81 3.97 2.12 -1.26 -5.11 118.70 118.00 3a44 s GLU 119 Ca 0.00 -0.49 -0.14 0.00 0.36 0.00 0.00 54.97 54.70 3a44 s GLU 119 Cb 0.00 0.11 0.21 0.00 0.26 0.00 0.00 34.13 34.71 3a44 s GLU 119 CO 0.00 -0.05 0.75 0.08 -0.54 0.00 0.00 175.26 175.49 3a44 s VAL 120 N -1.24 5.53 0.06 3.70 1.01 -1.26 -4.90 120.40 123.30 3a44 s VAL 120 Ca -0.14 -2.46 -0.31 0.00 0.00 0.00 0.00 61.98 59.08 3a44 s VAL 120 Cb -0.08 -4.43 -0.18 0.00 0.00 0.00 0.00 36.38 31.69 3a44 s VAL 120 CO -0.01 -1.02 1.57 0.58 0.00 0.00 0.00 175.10 176.23 3a44 h VAL 121 N 4.84 0.42 -3.32 2.92 2.07 -2.05 -3.42 116.25 117.71 3a44 h VAL 121 Ca 0.09 -0.08 -0.54 0.00 0.82 0.00 0.00 66.70 66.99 3a44 h VAL 121 Cb 1.04 0.45 -0.34 0.00 -1.52 0.00 0.00 31.29 30.92 3a44 h VAL 121 CO 0.76 0.01 -0.82 -0.54 0.02 0.00 0.00 177.57 177.00 3a44 s LYS 122 N -5.86 1.85 0.00 1.57 1.02 -1.26 -4.99 119.74 112.07 3a44 s LYS 122 Ca -0.17 -0.43 0.00 0.00 0.02 0.00 0.00 55.97 55.39 3a44 s LYS 122 Cb 0.03 -1.61 0.00 0.00 -0.52 0.00 0.00 37.83 35.73 3a44 s LYS 122 CO 0.61 -0.06 0.00 0.41 -0.92 0.00 0.00 175.35 175.39 3a44 n GLY 123 N 4.17 -2.26 2.58 -3.33 0.00 -1.26 -5.03 105.19 100.06 3a44 n GLY 123 Ca -0.19 0.80 -0.41 0.00 0.00 0.00 0.00 46.02 46.22 3a44 n GLY 123 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3a44 n ARG 124 N -0.08 3.44 -4.37 1.61 0.00 -1.26 -4.92 116.66 111.08 3a44 n ARG 124 Ca 0.00 -2.70 -0.27 0.00 -0.00 0.00 0.00 57.85 54.88 3a44 n ARG 124 Cb 0.00 -3.00 -0.13 0.00 -0.00 0.00 0.00 32.46 29.33 3a44 n ARG 124 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.63 177.83 3a44 s GLY 125 N 2.20 1.53 -0.39 2.89 0.00 -1.26 -5.11 107.32 107.17 3a44 s GLY 125 Ca 0.54 -1.46 0.04 0.00 0.00 0.00 0.00 44.72 43.84 3a44 s GLY 125 CO -0.07 -1.46 0.45 0.14 0.00 0.00 0.00 173.10 172.16 3a44 s VAL 126 N -1.27 -0.49 0.00 1.40 1.01 -1.26 -5.15 120.40 114.64 3a44 s VAL 126 Ca 0.14 -0.78 0.00 0.00 0.00 0.00 0.00 61.98 61.34 3a44 s VAL 126 Cb -0.09 -0.50 0.00 0.00 0.00 0.00 0.00 36.38 35.79 3a44 s VAL 126 CO 0.06 -0.44 0.00 0.00 0.00 0.00 0.00 175.10 174.72 3a44 n TYR 127 N 4.22 -0.17 -3.94 5.22 0.18 -1.26 -5.11 117.16 116.30 3a44 n TYR 127 Ca 0.12 0.00 -0.31 0.00 1.88 0.00 0.00 57.90 59.58 3a44 n TYR 127 Cb 0.48 0.00 -0.14 0.00 -0.38 0.00 0.00 39.34 39.30 3a44 n TYR 127 CO 0.00 0.00 0.00 0.08 -2.08 0.00 0.00 176.86 174.86 3a44 s VAL 128 N -0.07 2.64 -1.01 -3.48 1.01 -1.26 -4.98 120.40 113.25 3a44 s VAL 128 Ca 0.00 -2.84 0.08 0.00 0.00 0.00 0.00 61.98 59.22 3a44 s VAL 128 Cb 0.00 -2.85 0.07 0.00 0.00 0.00 0.00 36.38 33.60 3a44 s VAL 128 CO 0.00 -0.73 1.27 0.00 0.00 0.00 0.00 175.10 175.64 3a44 n ALA 129 N 3.67 1.39 0.00 5.51 0.00 -1.26 -4.83 120.51 124.99 3a44 n ALA 129 Ca 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.45 3a44 n ALA 129 Cb 0.37 -1.14 0.00 0.00 0.00 0.00 0.00 19.45 18.68 3a44 n ALA 129 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3a44 n GLY 130 N -0.63 2.08 3.05 0.00 0.00 -1.26 -5.16 105.19 103.27 3a44 n GLY 130 Ca 0.02 -0.07 -0.22 0.00 0.00 0.00 0.00 46.02 45.75 3a44 n GLY 130 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3a44 s ILE 131 N -1.16 0.98 -0.22 -0.61 1.01 -1.26 -5.13 121.20 114.82 3a44 s ILE 131 Ca 0.00 -0.49 -0.05 0.00 0.00 0.00 0.00 60.65 60.11 3a44 s ILE 131 Cb 0.00 -0.85 -0.02 0.00 0.01 0.00 0.00 42.46 41.60 3a44 s ILE 131 CO 0.00 0.29 -0.01 -0.54 0.00 0.00 0.00 174.94 174.69 3a44 s LYS 132 N 0.03 3.50 0.27 2.79 1.02 -1.26 -5.10 119.74 120.98 3a44 s LYS 132 Ca -0.01 -0.57 0.03 0.00 0.02 0.00 0.00 55.97 55.44 3a44 s LYS 132 Cb -0.08 -3.10 -0.01 0.00 -0.52 0.00 0.00 37.83 34.12 3a44 s LYS 132 CO 0.01 -0.15 0.12 0.44 -0.92 0.00 0.00 175.35 174.84 3a44 n ILE 133 N 4.71 0.00 -4.47 2.17 -5.35 -1.26 -5.17 119.36 109.99 3a44 n ILE 133 Ca -0.17 -1.63 -0.20 0.00 -0.27 0.00 0.00 62.75 60.47 3a44 n ILE 133 Cb 0.51 0.63 -0.15 0.00 -1.74 0.00 0.00 39.64 38.89 3a44 n ILE 133 CO 0.00 0.00 0.00 -1.61 -1.76 0.00 0.00 176.55 173.18 3a44 s GLU 134 N -3.03 0.96 0.15 6.28 2.02 -1.26 -5.15 118.70 118.66 3a44 s GLU 134 Ca 0.17 -0.38 0.01 0.00 0.02 0.00 0.00 54.97 54.79 3a44 s GLU 134 Cb 0.01 -0.91 -0.01 0.00 0.10 0.00 0.00 34.13 33.32 3a44 s GLU 134 CO 0.12 0.20 0.05 1.63 0.02 0.00 0.00 175.26 177.28 3a44 n LYS 135 N 2.96 0.83 0.00 1.61 5.02 -1.26 -5.36 118.16 121.96 3a44 n LYS 135 Ca -0.15 -1.27 0.00 0.00 -2.02 0.00 0.00 58.31 54.87 3a44 n LYS 135 Cb 0.55 0.68 0.00 0.00 -0.02 0.00 0.00 35.03 36.25 3a44 n LYS 135 CO 0.00 0.00 0.00 -0.85 -0.52 0.00 0.00 177.40 176.03