#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s3a n LEU 16 N 0.00 0.00 -0.03 0.99 4.32 -1.25 -4.03 117.00 117.00 1s3a n LEU 16 Ca 0.00 -0.37 -0.04 0.00 -0.02 0.00 0.00 56.01 55.57 1s3a n LEU 16 Cb 0.00 0.27 -0.13 0.00 -1.62 0.00 0.00 43.42 41.94 1s3a n LEU 16 CO 0.00 -0.07 -0.71 0.54 -1.22 0.00 0.00 177.39 175.92 1s3a n ARG 17 N -0.08 0.65 -3.61 3.23 1.74 0.21 -4.26 116.66 114.55 1s3a n ARG 17 Ca 0.00 0.11 -0.05 0.00 -0.77 0.00 0.00 57.85 57.14 1s3a n ARG 17 Cb 0.07 -1.67 -0.04 0.00 -1.02 0.00 0.00 32.46 29.80 1s3a n ARG 17 CO 0.00 0.00 0.00 -1.83 -1.52 0.00 0.00 177.63 174.28 1s3a s GLU 18 N -2.77 0.29 -0.10 5.56 -1.05 0.29 -4.86 118.70 116.06 1s3a s GLU 18 Ca -0.06 0.04 0.01 0.00 -0.15 0.00 0.00 54.97 54.81 1s3a s GLU 18 Cb 0.08 0.13 0.02 0.00 -0.44 0.00 0.00 34.13 33.92 1s3a s GLU 18 CO 0.83 -0.09 -0.12 0.42 0.95 0.00 0.00 175.26 177.25 1s3a s ILE 19 N -1.25 1.27 -0.27 1.83 -1.09 0.08 -0.57 121.20 121.19 1s3a s ILE 19 Ca 0.05 -0.49 0.02 0.00 -2.23 0.00 0.00 60.65 58.00 1s3a s ILE 19 Cb -0.01 -1.19 0.07 0.00 -1.58 0.00 0.00 42.46 39.75 1s3a s ILE 19 CO -0.04 0.40 -0.05 -0.13 -1.23 0.00 0.00 174.94 173.88 1s3a s ARG 20 N 1.15 1.82 -0.09 2.79 3.00 0.42 -1.39 118.95 126.65 1s3a s ARG 20 Ca -0.04 -1.32 -0.30 0.00 0.00 0.00 0.00 55.73 54.07 1s3a s ARG 20 Cb -0.14 -2.81 -0.02 0.00 0.00 0.00 0.00 34.95 31.97 1s3a s ARG 20 CO -0.03 -0.67 1.15 0.96 0.00 0.00 0.00 175.30 176.71 1s3a s ILE 21 N 1.18 4.42 -0.27 1.52 -4.36 0.20 -0.93 121.20 122.97 1s3a s ILE 21 Ca -0.03 1.72 -0.21 0.00 -0.26 0.00 0.00 60.65 61.88 1s3a s ILE 21 Cb -0.19 -4.11 -0.02 0.00 1.25 0.00 0.00 42.46 39.39 1s3a s ILE 21 CO -0.07 -0.03 0.64 -1.00 0.24 0.00 0.00 174.94 174.73 1s3a s HIS 22 N 2.38 3.27 0.00 1.37 3.76 0.31 0.10 115.29 126.48 1s3a s HIS 22 Ca 0.53 0.78 0.00 0.00 -0.15 0.00 0.00 55.06 56.22 1s3a s HIS 22 Cb -0.22 -2.89 0.00 0.00 1.11 0.00 0.00 32.58 30.58 1s3a s HIS 22 CO 0.19 -0.37 0.00 -0.11 -0.85 0.00 0.00 174.74 173.60 1s3a n LEU 23 N 5.78 0.00 -0.76 0.89 7.94 0.14 -1.59 117.00 129.40 1s3a n LEU 23 Ca -0.00 0.00 0.10 0.00 -1.11 0.00 0.00 56.01 55.00 1s3a n LEU 23 Cb 0.49 0.00 -0.03 0.00 0.53 0.00 0.00 43.42 44.41 1s3a n LEU 23 CO 0.44 0.00 -0.17 0.00 -1.11 0.00 0.00 177.39 176.55 1s3a s GLN 25 N -1.94 0.69 0.00 0.00 -2.07 -1.26 -4.90 119.66 110.17 1s3a s GLN 25 Ca 0.00 -1.00 0.00 0.00 -1.82 0.00 0.00 55.36 52.54 1s3a s GLN 25 Cb 0.00 -1.95 0.00 0.00 -1.09 0.00 0.00 33.01 29.97 1s3a s GLN 25 CO 0.00 -0.96 0.00 2.89 -1.32 0.00 0.00 175.29 175.90 1s3a n ARG 26 N 4.88 0.00 -3.52 9.60 1.85 -1.26 -5.12 116.66 123.08 1s3a n ARG 26 Ca -0.03 0.00 -0.21 0.00 -1.00 0.00 0.00 57.85 56.61 1s3a n ARG 26 Cb 0.42 -0.04 -0.02 0.00 -1.05 0.00 0.00 32.46 31.77 1s3a n ARG 26 CO 0.00 0.00 0.00 0.43 -0.01 0.00 0.00 177.63 178.05 1s3a n SER 27 N -2.29 2.62 -4.61 2.89 7.64 -1.26 -5.05 113.62 113.57 1s3a n SER 27 Ca 0.00 -2.46 -0.62 0.00 1.01 0.00 0.00 58.87 56.80 1s3a n SER 27 Cb 0.00 0.11 -0.09 0.00 -1.01 0.00 0.00 64.21 63.22 1s3a n SER 27 CO 0.00 0.00 0.00 -2.65 -3.01 0.00 0.00 175.04 169.38 1s3a n PRO 28 N -1.16 0.42 0.00 1.43 -0.02 -1.26 -4.82 135.00 129.59 1s3a n PRO 28 Ca -0.08 0.14 0.00 0.00 -2.02 0.00 0.00 63.50 61.54 1s3a n PRO 28 Cb 0.45 -1.75 0.00 0.00 -0.02 0.00 0.00 33.50 32.18 1s3a n PRO 28 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1s3a n GLY 29 N 5.00 0.44 3.63 -1.23 0.00 -1.26 -4.04 105.19 107.74 1s3a n GLY 29 Ca 0.36 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.36 1s3a n GLY 29 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1s3a s SER 30 N -0.98 -0.03 -0.00 1.61 0.15 -1.26 -4.75 113.70 108.43 1s3a s SER 30 Ca 0.00 -0.00 0.14 0.00 0.70 0.00 0.00 55.95 56.79 1s3a s SER 30 Cb 0.00 0.03 -0.19 0.00 -1.71 0.00 0.00 66.02 64.15 1s3a s SER 30 CO 0.00 -0.05 0.72 0.00 1.20 0.00 0.00 173.24 175.11 1s3a n GLN 31 N -0.07 0.63 0.09 5.44 -0.00 -1.26 -1.60 117.38 120.61 1s3a n GLN 31 Ca 0.03 0.27 -0.06 0.00 -0.00 0.00 0.00 57.00 57.24 1s3a n GLN 31 Cb 0.57 -1.80 0.06 0.00 -0.00 0.00 0.00 30.24 29.07 1s3a n GLN 31 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.06 177.84 1s3a h GLY 32 N 3.59 0.21 0.47 2.61 0.00 -1.87 -0.04 103.07 108.04 1s3a h GLY 32 Ca -0.24 -0.32 -0.00 0.00 0.00 0.00 0.00 47.33 46.77 1s3a h GLY 32 CO 0.07 0.28 -0.01 -0.39 0.00 0.00 0.00 176.54 176.49 1s3a h VAL 33 N 0.12 1.39 -0.75 4.60 -1.51 -1.67 -1.63 116.25 116.80 1s3a h VAL 33 Ca -0.02 -1.23 0.13 0.00 -1.23 0.00 0.00 66.70 64.35 1s3a h VAL 33 Cb 1.31 2.22 -0.14 0.00 -2.13 0.00 0.00 31.29 32.55 1s3a h VAL 33 CO 0.11 0.32 -0.30 -0.09 -1.23 0.00 0.00 177.57 176.38 1s3a h ARG 34 N -0.55 -0.07 -0.20 5.19 2.43 -1.26 0.44 114.38 120.37 1s3a h ARG 34 Ca -0.00 0.00 0.06 0.00 -0.81 0.00 0.00 59.98 59.23 1s3a h ARG 34 Cb 0.53 0.02 -0.07 0.00 -0.42 0.00 0.00 29.97 30.03 1s3a h ARG 34 CO 0.00 -0.05 -0.28 -0.44 -1.51 0.00 0.00 179.97 177.69 1s3a h ASP 35 N -0.07 -0.89 0.15 -3.80 5.19 -0.91 0.23 116.42 116.32 1s3a h ASP 35 Ca 0.31 0.14 0.01 0.00 -0.62 0.00 0.00 57.03 56.88 1s3a h ASP 35 Cb 0.57 0.40 -0.05 0.00 0.18 0.00 0.00 39.33 40.44 1s3a h ASP 35 CO -0.80 -0.32 -0.51 0.15 -3.12 0.00 0.00 179.24 174.64 1s3a h PHE 36 N -0.32 -1.47 -0.90 4.55 3.04 -0.06 0.31 116.94 122.09 1s3a h PHE 36 Ca 0.12 0.04 0.16 0.00 3.98 0.00 0.00 57.97 62.27 1s3a h PHE 36 Cb 0.50 0.62 -0.10 0.00 2.56 0.00 0.00 35.95 39.54 1s3a h PHE 36 CO -0.41 -0.59 0.49 0.82 -2.02 0.00 0.00 178.31 176.60 1s3a h ILE 37 N -0.76 0.71 0.00 1.41 1.08 1.00 0.91 117.51 121.86 1s3a h ILE 37 Ca -0.00 -0.23 -0.21 0.00 -0.39 0.00 0.00 64.86 64.03 1s3a h ILE 37 Cb 0.76 -0.01 -0.03 0.00 -3.07 0.00 0.00 36.82 34.47 1s3a h ILE 37 CO -0.27 0.12 -1.60 -1.84 -0.69 0.00 0.00 178.15 173.88 1s3a n GLU 38 N -4.84 0.37 0.05 2.37 0.28 0.71 -4.12 120.64 115.45 1s3a n GLU 38 Ca 0.19 0.16 -0.12 0.00 -0.16 0.00 0.00 57.16 57.23 1s3a n GLU 38 Cb 0.49 -1.13 -0.13 0.00 1.43 0.00 0.00 31.44 32.10 1s3a n GLU 38 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 177.13 176.75 1s3a h LYS 39 N -0.64 0.13 0.00 3.44 3.64 -0.90 -3.32 116.57 118.92 1s3a h LYS 39 Ca -0.32 -0.22 -0.06 0.00 -1.27 0.00 0.00 60.65 58.79 1s3a h LYS 39 Cb 1.17 0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 33.06 1s3a h LYS 39 CO -0.19 0.97 -1.81 -2.13 -2.27 0.00 0.00 179.45 174.02 1s3a n ARG 40 N -3.35 0.70 0.00 1.90 3.00 0.84 -4.72 116.66 115.03 1s3a n ARG 40 Ca -0.11 -0.12 0.00 0.00 -0.00 0.00 0.00 57.85 57.62 1s3a n ARG 40 Cb 1.01 -1.39 0.00 0.00 0.00 0.00 0.00 32.46 32.08 1s3a n ARG 40 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.63 178.61 1s3a n TYR 41 N -2.17 0.00 -0.22 -0.14 9.36 0.31 0.70 117.16 125.00 1s3a n TYR 41 Ca -0.07 0.00 0.11 0.00 3.32 0.00 0.00 57.90 61.26 1s3a n TYR 41 Cb 0.54 -0.37 0.40 0.00 -0.63 0.00 0.00 39.34 39.27 1s3a n TYR 41 CO 0.00 0.00 0.00 -0.24 0.22 0.00 0.00 176.86 176.84 1s3a h VAL 42 N 0.00 0.89 0.00 2.97 3.04 -1.85 0.26 116.25 121.56 1s3a h VAL 42 Ca 0.00 -0.22 -0.19 0.00 -1.01 0.00 0.00 66.70 65.28 1s3a h VAL 42 Cb 0.00 0.18 -0.01 0.00 -2.01 0.00 0.00 31.29 29.44 1s3a h VAL 42 CO 0.00 0.12 -0.86 -0.08 -1.01 0.00 0.00 177.57 175.74 1s3a h GLU 43 N 0.65 0.14 0.00 4.17 4.81 -1.37 -0.74 114.58 122.24 1s3a h GLU 43 Ca 0.39 -0.16 -0.12 0.00 -0.13 0.00 0.00 59.36 59.34 1s3a h GLU 43 Cb 0.59 0.05 -0.02 0.00 0.63 0.00 0.00 28.75 30.00 1s3a h GLU 43 CO -0.15 0.91 -0.59 1.37 -0.73 0.00 0.00 179.01 179.82 1s3a h LEU 44 N 0.08 0.00 -0.35 1.64 8.10 0.24 0.42 115.31 125.44 1s3a h LEU 44 Ca -0.03 0.00 -0.18 0.00 0.11 0.00 0.00 57.88 57.77 1s3a h LEU 44 Cb 1.49 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 41.71 1s3a h LEU 44 CO 0.13 0.55 -0.58 0.50 -4.11 0.00 0.00 178.44 174.92 1s3a h LYS 45 N 0.00 0.77 0.00 0.17 3.64 -0.55 -1.51 116.57 119.08 1s3a h LYS 45 Ca -0.01 -0.51 -0.20 0.00 -1.27 0.00 0.00 60.65 58.67 1s3a h LYS 45 Cb 1.43 0.07 -0.03 0.00 -0.41 0.00 0.00 32.23 33.29 1s3a h LYS 45 CO 0.07 1.13 -1.03 1.57 -2.27 0.00 0.00 179.45 178.92 1s3a h LYS 46 N 0.58 0.00 -0.22 1.90 2.10 -0.95 -3.33 116.57 116.65 1s3a h LYS 46 Ca 0.00 0.00 -0.17 0.00 -2.00 0.00 0.00 60.65 58.48 1s3a h LYS 46 Cb 1.18 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.51 1s3a h LYS 46 CO 0.12 0.75 -0.53 0.00 -2.00 0.00 0.00 179.45 177.79 1s3a h ALA 47 N 1.15 0.36 -3.01 0.07 0.00 -0.02 -3.36 119.26 114.45 1s3a h ALA 47 Ca -0.07 -0.51 -0.62 0.00 0.00 0.00 0.00 54.91 53.72 1s3a h ALA 47 Cb 1.71 -0.05 -0.41 0.00 0.00 0.00 0.00 17.79 19.03 1s3a h ALA 47 CO 0.10 0.56 -0.66 -0.80 0.00 0.00 0.00 179.25 178.45 1s3a s ASN 48 N -6.84 4.11 0.31 0.00 0.01 -0.58 -4.88 114.94 107.07 1s3a s ASN 48 Ca -0.11 -3.48 0.14 0.00 -0.71 0.00 0.00 52.86 48.69 1s3a s ASN 48 Cb 0.08 -1.39 0.48 0.00 0.41 0.00 0.00 41.25 40.84 1s3a s ASN 48 CO 0.87 -0.14 1.66 1.55 -1.51 0.00 0.00 177.10 179.53 1s3a h PRO 49 N 5.74 0.00 -0.56 -0.60 0.13 -1.72 -2.62 132.00 132.37 1s3a h PRO 49 Ca 0.11 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.24 1s3a h PRO 49 Cb 0.82 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.95 1s3a h PRO 49 CO 0.64 0.52 0.00 -3.47 -0.23 0.00 0.00 178.00 175.46 1s3a n ASP 50 N -3.70 0.56 -3.79 1.44 2.03 -1.26 -4.55 116.55 107.27 1s3a n ASP 50 Ca -0.01 -1.64 -0.28 0.00 0.52 0.00 0.00 54.79 53.39 1s3a n ASP 50 Cb 0.57 -0.28 -0.16 0.00 -0.72 0.00 0.00 41.12 40.53 1s3a n ASP 50 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 1s3a s LEU 51 N -0.32 1.44 0.07 -2.67 0.20 -0.99 -0.78 118.68 115.62 1s3a s LEU 51 Ca 0.00 -0.83 -0.31 0.00 0.69 0.00 0.00 54.13 53.68 1s3a s LEU 51 Cb 0.00 -0.72 -0.09 0.00 -0.43 0.00 0.00 46.19 44.95 1s3a s LEU 51 CO 0.00 -0.28 1.74 -2.84 -0.29 0.00 0.00 176.35 174.68 1s3a s PRO 52 N 1.76 4.17 -0.33 0.98 0.02 -1.26 -4.94 135.00 135.39 1s3a s PRO 52 Ca -0.01 2.42 0.02 0.00 0.02 0.00 0.00 61.00 63.45 1s3a s PRO 52 Cb -0.17 -3.71 0.10 0.00 0.02 0.00 0.00 34.50 30.75 1s3a s PRO 52 CO -0.07 -0.80 0.07 0.42 -0.33 0.00 0.00 177.00 176.29 1s3a s ILE 53 N 3.03 1.74 0.04 2.83 1.01 -1.26 -0.75 121.20 127.86 1s3a s ILE 53 Ca 0.78 -2.01 0.07 0.00 0.00 0.00 0.00 60.65 59.49 1s3a s ILE 53 Cb -0.41 -2.30 -0.03 0.00 0.01 0.00 0.00 42.46 39.74 1s3a s ILE 53 CO 0.34 -0.64 -0.20 -0.76 0.00 0.00 0.00 174.94 173.68 1s3a s LEU 54 N 1.15 2.17 -0.14 2.97 2.01 -0.49 -5.04 118.68 121.31 1s3a s LEU 54 Ca 0.11 -0.52 -0.11 0.00 0.01 0.00 0.00 54.13 53.62 1s3a s LEU 54 Cb -0.18 -0.94 -0.05 0.00 0.01 0.00 0.00 46.19 45.03 1s3a s LEU 54 CO -0.14 0.15 0.21 -0.63 1.01 0.00 0.00 176.35 176.95 1s3a s ILE 55 N -0.81 5.36 0.38 -0.59 1.01 -1.26 -0.63 121.20 124.66 1s3a s ILE 55 Ca 0.07 0.38 0.04 0.00 0.00 0.00 0.00 60.65 61.13 1s3a s ILE 55 Cb -0.09 -3.52 -0.04 0.00 0.01 0.00 0.00 42.46 38.82 1s3a s ILE 55 CO 0.02 0.50 0.09 -0.13 0.00 0.00 0.00 174.94 175.41 1s3a s ARG 56 N -0.22 1.83 0.58 2.79 1.81 0.28 -4.87 118.95 121.15 1s3a s ARG 56 Ca 0.15 -2.08 -0.02 0.00 -1.72 0.00 0.00 55.73 52.06 1s3a s ARG 56 Cb -0.13 -0.79 0.03 0.00 -0.45 0.00 0.00 34.95 33.62 1s3a s ARG 56 CO 0.03 -0.34 0.83 -2.00 -0.68 0.00 0.00 175.30 173.15 1s3a s GLU 57 N -3.81 2.56 0.79 3.54 2.12 -1.26 0.28 118.70 122.92 1s3a s GLU 57 Ca 0.28 -0.54 -0.12 0.00 0.36 0.00 0.00 54.97 54.95 1s3a s GLU 57 Cb 0.05 -2.40 0.07 0.00 0.26 0.00 0.00 34.13 32.12 1s3a s GLU 57 CO 0.14 -0.79 1.16 0.00 -0.54 0.00 0.00 175.26 175.23 1s3a n SER 59 N -3.27 0.00 0.00 0.00 3.41 -1.26 -5.02 113.62 107.48 1s3a n SER 59 Ca 0.08 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.69 1s3a n SER 59 Cb 0.60 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.55 1s3a n SER 59 CO 0.00 0.00 0.00 -0.90 -0.16 0.00 0.00 175.04 173.98 1s3a n ASP 60 N -0.72 0.00 0.00 4.04 5.68 -1.26 -5.02 116.55 119.27 1s3a n ASP 60 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.29 1s3a n ASP 60 Cb 0.00 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 39.98 1s3a n ASP 60 CO 0.00 0.00 0.00 0.52 -1.33 0.00 0.00 177.20 176.39 1s3a n VAL 61 N -0.39 0.00 0.00 2.12 0.31 -1.26 -4.94 118.33 114.17 1s3a n VAL 61 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1s3a n VAL 61 Cb 0.00 -0.11 0.00 0.00 -0.91 0.00 0.00 33.84 32.82 1s3a n VAL 61 CO 0.00 0.00 0.00 1.67 -1.32 0.00 0.00 176.83 177.18 1s3a n GLN 62 N -0.31 0.00 -2.84 5.55 7.27 -1.26 -4.08 117.38 121.72 1s3a n GLN 62 Ca 0.00 0.00 -0.43 0.00 0.07 0.00 0.00 57.00 56.64 1s3a n GLN 62 Cb 0.00 0.00 -0.03 0.00 2.41 0.00 0.00 30.24 32.62 1s3a n GLN 62 CO 0.00 0.00 0.00 -1.25 0.07 0.00 0.00 177.06 175.88 1s3a s PRO 63 N -0.82 3.24 0.12 3.69 0.04 -1.24 -3.93 135.00 136.10 1s3a s PRO 63 Ca 0.00 -1.00 0.08 0.00 0.04 0.00 0.00 61.00 60.13 1s3a s PRO 63 Cb 0.00 -4.42 -0.04 0.00 0.04 0.00 0.00 34.50 30.08 1s3a s PRO 63 CO 0.00 -1.85 -0.13 0.15 0.04 0.00 0.00 177.00 175.21 1s3a s LYS 64 N 3.95 1.98 -0.50 4.56 3.01 -0.62 -0.22 119.74 131.91 1s3a s LYS 64 Ca 0.26 -1.13 -0.13 0.00 -1.01 0.00 0.00 55.97 53.96 1s3a s LYS 64 Cb -0.13 -2.20 0.11 0.00 -1.01 0.00 0.00 37.83 34.60 1s3a s LYS 64 CO 0.05 0.48 0.42 -1.17 0.51 0.00 0.00 175.35 175.64 1s3a s LEU 65 N -2.31 5.87 -0.20 3.17 2.96 0.22 -0.53 118.68 127.86 1s3a s LEU 65 Ca 0.21 -1.74 -0.22 0.00 -0.22 0.00 0.00 54.13 52.15 1s3a s LEU 65 Cb -0.10 -2.12 -0.02 0.00 0.50 0.00 0.00 46.19 44.44 1s3a s LEU 65 CO 0.13 -0.75 0.71 0.86 -1.32 0.00 0.00 176.35 175.98 1s3a s TRP 66 N 1.51 3.38 -0.04 5.38 -0.11 -0.10 -0.35 118.94 128.60 1s3a s TRP 66 Ca 0.04 1.04 0.03 0.00 1.22 0.00 0.00 56.10 58.43 1s3a s TRP 66 Cb -0.27 -2.89 0.01 0.00 -1.50 0.00 0.00 33.47 28.81 1s3a s TRP 66 CO 0.02 -0.22 -0.12 0.00 -4.62 0.00 0.00 176.95 172.01 1s3a s ALA 67 N 2.10 1.18 -0.33 5.86 0.00 0.26 -0.43 121.76 130.39 1s3a s ALA 67 Ca 0.32 -0.45 -0.01 0.00 0.00 0.00 0.00 51.96 51.82 1s3a s ALA 67 Cb -0.16 -0.46 0.12 0.00 0.00 0.00 0.00 23.12 22.62 1s3a s ALA 67 CO 0.11 0.17 0.16 0.50 0.00 0.00 0.00 175.76 176.70 1s3a s ARG 68 N 0.32 0.59 0.77 0.00 6.06 0.27 -0.28 118.95 126.68 1s3a s ARG 68 Ca -0.07 -1.12 -0.11 0.00 -2.50 0.00 0.00 55.73 51.93 1s3a s ARG 68 Cb -0.12 -1.58 0.05 0.00 0.06 0.00 0.00 34.95 33.36 1s3a s ARG 68 CO 0.02 -1.09 1.09 0.71 -2.50 0.00 0.00 175.30 173.53 1s3a s TYR 69 N 1.42 2.93 -1.59 5.12 2.02 -0.53 0.68 117.35 127.40 1s3a s TYR 69 Ca 0.13 1.18 0.27 0.00 -0.37 0.00 0.00 57.07 58.28 1s3a s TYR 69 Cb -0.20 -3.08 0.85 0.00 -0.40 0.00 0.00 41.96 39.13 1s3a s TYR 69 CO -0.17 -1.62 1.63 0.00 -1.57 0.00 0.00 175.55 173.81 1s3a n ALA 70 N -3.34 3.05 0.27 3.71 0.00 -1.26 -1.29 120.51 121.65 1s3a n ALA 70 Ca 0.07 -0.35 0.13 0.00 0.00 0.00 0.00 53.44 53.29 1s3a n ALA 70 Cb 0.56 -1.19 0.76 0.00 0.00 0.00 0.00 19.45 19.58 1s3a n ALA 70 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 1s3a h PHE 71 N 0.83 0.00 0.00 0.00 3.57 -1.92 -3.47 116.94 115.95 1s3a h PHE 71 Ca 0.00 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.50 1s3a h PHE 71 Cb 0.47 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.21 1s3a h PHE 71 CO 0.00 0.10 0.00 0.41 -2.23 0.00 0.00 178.31 176.59 1s3a n GLY 72 N -0.80 0.95 3.89 2.40 0.00 -0.41 -5.08 105.19 106.14 1s3a n GLY 72 Ca -0.02 -0.07 -0.31 0.00 0.00 0.00 0.00 46.02 45.62 1s3a n GLY 72 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1s3a s GLN 73 N -0.35 3.68 -0.13 1.61 -0.21 -1.24 -4.88 119.66 118.14 1s3a s GLN 73 Ca 0.00 0.06 -0.05 0.00 0.02 0.00 0.00 55.36 55.39 1s3a s GLN 73 Cb 0.00 -2.72 -0.04 0.00 1.00 0.00 0.00 33.01 31.25 1s3a s GLN 73 CO 0.00 0.34 0.04 -2.00 -2.12 0.00 0.00 175.29 171.55 1s3a s GLU 74 N -2.98 3.49 -0.08 2.91 2.12 -1.26 -1.45 118.70 121.45 1s3a s GLU 74 Ca 0.44 -0.36 -0.03 0.00 0.36 0.00 0.00 54.97 55.38 1s3a s GLU 74 Cb -0.11 -3.02 0.04 0.00 0.26 0.00 0.00 34.13 31.30 1s3a s GLU 74 CO 0.25 0.51 0.17 0.99 -0.54 0.00 0.00 175.26 176.64 1s3a s THR 75 N -0.31 -0.06 -0.37 -1.70 2.01 0.62 -4.98 115.64 110.86 1s3a s THR 75 Ca 0.08 0.18 0.02 0.00 0.31 0.00 0.00 61.69 62.28 1s3a s THR 75 Cb -0.12 -0.28 0.15 0.00 0.01 0.00 0.00 72.50 72.26 1s3a s THR 75 CO 0.02 0.07 0.34 0.54 -0.69 0.00 0.00 174.62 174.90 1s3a s ASN 76 N 1.24 1.51 -0.14 3.53 2.20 -1.12 0.92 114.94 123.09 1s3a s ASN 76 Ca -0.09 -1.69 -0.09 0.00 -0.94 0.00 0.00 52.86 50.06 1s3a s ASN 76 Cb -0.11 0.38 0.05 0.00 -2.00 0.00 0.00 41.25 39.56 1s3a s ASN 76 CO -0.07 -0.27 0.34 0.54 -2.94 0.00 0.00 177.10 174.70 1s3a s VAL 77 N 1.37 -0.02 -0.48 3.54 0.11 0.53 -4.69 120.40 120.75 1s3a s VAL 77 Ca 0.17 0.08 -0.44 0.00 -2.93 0.00 0.00 61.98 58.86 1s3a s VAL 77 Cb -0.17 -0.50 -0.19 0.00 -1.53 0.00 0.00 36.38 33.99 1s3a s VAL 77 CO -0.03 0.03 1.73 -2.65 -3.33 0.00 0.00 175.10 170.86 1s3a n PRO 78 N 3.88 0.00 -0.42 1.54 -0.02 -1.23 0.71 135.00 139.46 1s3a n PRO 78 Ca -0.21 0.00 0.07 0.00 -2.02 0.00 0.00 63.50 61.34 1s3a n PRO 78 Cb 0.55 -1.45 0.23 0.00 -0.02 0.00 0.00 33.50 32.81 1s3a n PRO 78 CO 0.00 0.00 0.00 1.47 1.98 0.00 0.00 175.50 178.95 1s3a n LEU 79 N 5.06 3.62 0.19 2.45 -0.00 0.70 -4.60 117.00 124.42 1s3a n LEU 79 Ca 0.38 -3.15 0.07 0.00 -0.00 0.00 0.00 56.01 53.31 1s3a n LEU 79 Cb -0.05 -0.54 0.57 0.00 -0.00 0.00 0.00 43.42 43.40 1s3a n LEU 79 CO 0.86 0.77 1.08 -1.13 -0.00 0.00 0.00 177.39 178.97 1s3a h ASN 80 N 1.34 0.13 1.24 1.45 -0.73 -1.86 -1.85 115.58 115.30 1s3a h ASN 80 Ca 0.03 -0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.20 1s3a h ASN 80 Cb 1.39 -0.03 0.00 0.00 0.27 0.00 0.00 38.32 39.95 1s3a h ASN 80 CO 0.20 0.11 0.00 -1.13 -0.37 0.00 0.00 177.43 176.24 1s3a h ASN 81 N 0.15 0.00 -3.49 1.15 -1.24 -1.92 -3.44 115.58 106.79 1s3a h ASN 81 Ca 0.04 0.00 -0.67 0.00 0.71 0.00 0.00 56.30 56.38 1s3a h ASN 81 Cb 0.01 0.00 -0.16 0.00 0.73 0.00 0.00 38.32 38.90 1s3a h ASN 81 CO -0.01 0.00 -0.67 -0.36 -1.29 0.00 0.00 177.43 175.10 1s3a s PHE 82 N -3.24 3.00 0.53 0.67 0.40 -0.70 -5.08 117.98 113.57 1s3a s PHE 82 Ca 0.07 0.04 -0.04 0.00 -0.60 0.00 0.00 56.93 56.41 1s3a s PHE 82 Cb 0.10 -1.67 0.11 0.00 0.51 0.00 0.00 43.02 42.07 1s3a s PHE 82 CO 0.53 0.41 0.73 0.45 0.70 0.00 0.00 175.22 178.04 1s3a n SER 83 N 1.68 0.60 0.03 1.36 2.88 -1.26 -3.95 113.62 114.95 1s3a n SER 83 Ca -0.16 -1.59 -0.14 0.00 -1.33 0.00 0.00 58.87 55.64 1s3a n SER 83 Cb 0.53 -0.51 -0.08 0.00 -0.75 0.00 0.00 64.21 63.40 1s3a n SER 83 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1s3a h ALA 84 N -1.01 -0.80 -0.31 -1.46 0.00 -1.76 0.44 119.26 114.36 1s3a h ALA 84 Ca -0.24 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.60 1s3a h ALA 84 Cb 0.79 0.88 -0.01 0.00 0.00 0.00 0.00 17.79 19.45 1s3a h ALA 84 CO 0.22 -1.03 0.13 -0.44 0.00 0.00 0.00 179.25 178.13 1s3a h ASP 85 N -0.60 0.43 0.07 0.00 5.19 -1.95 -1.74 116.42 117.82 1s3a h ASP 85 Ca 0.04 -0.16 0.00 0.00 -0.62 0.00 0.00 57.03 56.29 1s3a h ASP 85 Cb 0.68 -0.11 -0.00 0.00 0.18 0.00 0.00 39.33 40.08 1s3a h ASP 85 CO -0.37 0.47 -0.05 1.56 -3.12 0.00 0.00 179.24 177.72 1s3a h GLN 86 N 0.36 -0.12 -0.84 3.56 1.08 -1.79 0.22 115.11 117.58 1s3a h GLN 86 Ca 0.10 0.01 0.01 0.00 -1.45 0.00 0.00 58.65 57.32 1s3a h GLN 86 Cb 0.17 0.03 -0.04 0.00 -0.05 0.00 0.00 27.48 27.58 1s3a h GLN 86 CO -0.01 -0.08 0.55 -0.39 -0.95 0.00 0.00 178.83 177.96 1s3a h VAL 87 N -0.12 1.22 -0.29 -0.54 -1.51 -0.09 0.27 116.25 115.18 1s3a h VAL 87 Ca -0.00 -0.41 -0.18 0.00 -1.23 0.00 0.00 66.70 64.89 1s3a h VAL 87 Cb 0.11 -0.02 -0.00 0.00 -2.13 0.00 0.00 31.29 29.25 1s3a h VAL 87 CO -0.01 0.21 -0.51 0.71 -1.23 0.00 0.00 177.57 176.75 1s3a h THR 88 N 1.15 1.28 -0.05 7.19 1.35 -0.85 0.33 112.91 123.31 1s3a h THR 88 Ca 0.31 -1.69 -0.25 0.00 -0.55 0.00 0.00 66.41 64.22 1s3a h THR 88 Cb -0.12 1.62 0.02 0.00 -1.73 0.00 0.00 68.15 67.93 1s3a h THR 88 CO -0.07 0.55 -0.95 -0.09 -0.25 0.00 0.00 175.52 174.72 1s3a h ARG 89 N 0.65 0.70 -0.40 4.72 9.65 -0.47 -1.52 114.38 127.71 1s3a h ARG 89 Ca 0.02 -0.69 -0.08 0.00 -1.10 0.00 0.00 59.98 58.14 1s3a h ARG 89 Cb 1.12 0.18 -0.02 0.00 -1.39 0.00 0.00 29.97 29.86 1s3a h ARG 89 CO 0.12 1.28 -0.07 0.00 2.80 0.00 0.00 179.97 184.10 1s3a h ALA 90 N 0.50 1.15 0.10 2.80 0.00 -0.43 -0.66 119.26 122.71 1s3a h ALA 90 Ca -0.10 -0.27 0.02 0.00 0.00 0.00 0.00 54.91 54.55 1s3a h ALA 90 Cb 1.59 -0.17 -0.05 0.00 0.00 0.00 0.00 17.79 19.17 1s3a h ALA 90 CO 0.19 0.54 -0.51 -0.07 0.00 0.00 0.00 179.25 179.40 1s3a h LEU 91 N 0.62 -1.54 -0.87 0.00 3.38 -0.11 0.44 115.31 117.22 1s3a h LEU 91 Ca 0.12 0.17 0.00 0.00 0.09 0.00 0.00 57.88 58.26 1s3a h LEU 91 Cb 0.49 0.57 -0.04 0.00 0.09 0.00 0.00 40.66 41.77 1s3a h LEU 91 CO 0.03 -0.54 0.56 -0.08 0.09 0.00 0.00 178.44 178.49 1s3a h GLU 92 N -0.73 1.15 0.43 1.13 4.22 -0.96 0.48 114.58 120.30 1s3a h GLU 92 Ca 0.00 -0.08 -0.01 0.00 0.08 0.00 0.00 59.36 59.35 1s3a h GLU 92 Cb 0.75 -0.25 -0.01 0.00 0.50 0.00 0.00 28.75 29.73 1s3a h GLU 92 CO -0.29 0.78 -0.38 -0.91 -2.18 0.00 0.00 179.01 176.03 1s3a h ASN 93 N 1.18 -1.02 -0.55 1.04 2.35 -0.85 -0.80 115.58 116.93 1s3a h ASN 93 Ca 0.31 0.08 0.04 0.00 -0.55 0.00 0.00 56.30 56.18 1s3a h ASN 93 Cb -0.11 0.33 -0.04 0.00 0.05 0.00 0.00 38.32 38.55 1s3a h ASN 93 CO -0.06 -0.52 0.31 -0.37 -1.65 0.00 0.00 177.43 175.14 1s3a h VAL 94 N -0.79 1.01 -0.01 2.81 -1.51 0.89 -1.29 116.25 117.36 1s3a h VAL 94 Ca -0.06 -0.21 0.00 0.00 -1.23 0.00 0.00 66.70 65.21 1s3a h VAL 94 Cb 0.67 0.35 0.00 0.00 -2.13 0.00 0.00 31.29 30.19 1s3a h VAL 94 CO -0.02 0.11 -0.48 0.00 -1.23 0.00 0.00 177.57 175.95 1s3a n LEU 95 N -4.81 1.93 -0.05 4.19 -0.00 0.16 -0.48 117.00 117.95 1s3a n LEU 95 Ca 0.05 -0.72 -0.05 0.00 -0.00 0.00 0.00 56.01 55.30 1s3a n LEU 95 Cb 0.11 -0.01 -0.14 0.00 -0.00 0.00 0.00 43.42 43.38 1s3a n LEU 95 CO 0.31 0.36 -0.82 -1.20 -0.00 0.00 0.00 177.39 176.04 1s3a n SER 96 N -0.11 0.33 -1.61 1.45 7.64 -0.31 -0.37 113.62 120.64 1s3a n SER 96 Ca 0.09 0.15 -0.01 0.00 1.01 0.00 0.00 58.87 60.11 1s3a n SER 96 Cb 0.46 0.78 0.03 0.00 -1.01 0.00 0.00 64.21 64.47 1s3a n SER 96 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1s3a n GLY 97 N 1.57 0.13 0.13 0.23 0.00 -0.71 -4.71 105.19 101.84 1s3a n GLY 97 Ca -0.21 -0.05 -0.25 0.00 0.00 0.00 0.00 46.02 45.51 1s3a n GLY 97 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1s3a n LYS 98 N -0.45 0.62 0.00 1.61 0.00 0.37 -4.93 118.16 115.39 1s3a n LYS 98 Ca -0.08 0.28 0.05 0.00 0.00 0.00 0.00 58.31 58.56 1s3a n LYS 98 Cb 0.59 -1.56 0.04 0.00 0.00 0.00 0.00 35.03 34.10 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40