#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s3a s LEU 16 N 0.00 1.50 -0.17 0.99 1.02 -1.03 -2.65 118.68 118.34 1s3a s LEU 16 Ca 0.00 -1.62 0.16 0.00 0.02 0.00 0.00 54.13 52.69 1s3a s LEU 16 Cb 0.00 0.61 -0.23 0.00 0.02 0.00 0.00 46.19 46.59 1s3a s LEU 16 CO 0.00 -1.02 0.08 0.54 0.02 0.00 0.00 176.35 175.97 1s3a n ARG 17 N -0.52 0.99 -3.74 1.70 1.74 0.21 -4.30 116.66 112.74 1s3a n ARG 17 Ca 0.05 -0.02 -0.12 0.00 -0.77 0.00 0.00 57.85 56.99 1s3a n ARG 17 Cb 0.63 -1.47 -0.11 0.00 -1.02 0.00 0.00 32.46 30.49 1s3a n ARG 17 CO 0.00 0.00 0.00 -1.21 -1.52 0.00 0.00 177.63 174.90 1s3a s GLU 18 N -2.50 0.38 -0.28 5.56 0.41 0.11 -4.79 118.70 117.59 1s3a s GLU 18 Ca -0.09 0.56 0.02 0.00 -0.41 0.00 0.00 54.97 55.05 1s3a s GLU 18 Cb 0.06 0.11 0.07 0.00 -1.78 0.00 0.00 34.13 32.59 1s3a s GLU 18 CO 0.75 -0.09 -0.02 0.42 -0.49 0.00 0.00 175.26 175.83 1s3a s ILE 19 N 0.59 1.77 -0.35 -1.63 -1.09 -0.37 -0.97 121.20 119.16 1s3a s ILE 19 Ca -0.03 -1.61 -0.01 0.00 -2.23 0.00 0.00 60.65 56.77 1s3a s ILE 19 Cb -0.05 -2.10 0.08 0.00 -1.58 0.00 0.00 42.46 38.81 1s3a s ILE 19 CO -0.04 -0.28 0.08 -0.13 -1.23 0.00 0.00 174.94 173.34 1s3a s ARG 20 N 1.24 2.11 0.17 2.79 0.52 0.70 -0.89 118.95 125.59 1s3a s ARG 20 Ca -0.00 -1.58 -0.30 0.00 -0.52 0.00 0.00 55.73 53.33 1s3a s ARG 20 Cb -0.19 -3.33 -0.07 0.00 0.52 0.00 0.00 34.95 31.88 1s3a s ARG 20 CO -0.09 -0.84 1.12 0.42 0.02 0.00 0.00 175.30 175.93 1s3a s ILE 21 N 1.15 3.85 -0.28 1.52 1.01 -0.00 -0.97 121.20 127.48 1s3a s ILE 21 Ca 0.02 1.57 -0.18 0.00 0.00 0.00 0.00 60.65 62.07 1s3a s ILE 21 Cb -0.21 -4.00 -0.02 0.00 0.01 0.00 0.00 42.46 38.24 1s3a s ILE 21 CO -0.03 0.26 0.51 -1.00 0.00 0.00 0.00 174.94 174.67 1s3a s HIS 22 N -0.14 3.25 0.02 3.97 3.76 0.06 0.55 115.29 126.76 1s3a s HIS 22 Ca 0.50 0.54 0.01 0.00 -0.15 0.00 0.00 55.06 55.96 1s3a s HIS 22 Cb -0.30 -2.76 -0.02 0.00 1.11 0.00 0.00 32.58 30.62 1s3a s HIS 22 CO 0.35 -0.33 -0.04 -1.17 -0.85 0.00 0.00 174.74 172.69 1s3a s LEU 23 N 2.32 2.21 0.00 0.89 2.96 0.86 -3.04 118.68 124.89 1s3a s LEU 23 Ca 0.20 -0.44 0.00 0.00 -0.22 0.00 0.00 54.13 53.68 1s3a s LEU 23 Cb -0.16 -0.01 0.00 0.00 0.50 0.00 0.00 46.19 46.52 1s3a s LEU 23 CO 0.10 -0.22 0.00 0.00 -1.32 0.00 0.00 176.35 174.91 1s3a s GLN 25 N -0.95 0.37 0.00 0.00 2.00 -1.26 -4.92 119.66 114.89 1s3a s GLN 25 Ca 0.00 -0.80 0.00 0.00 -2.00 0.00 0.00 55.36 52.56 1s3a s GLN 25 Cb 0.00 -1.11 0.00 0.00 0.80 0.00 0.00 33.01 32.70 1s3a s GLN 25 CO 0.00 -1.10 0.00 2.89 -0.50 0.00 0.00 175.29 176.58 1s3a n ARG 26 N 4.75 0.07 -3.20 1.67 1.85 -1.26 -5.13 116.66 115.41 1s3a n ARG 26 Ca 0.02 0.00 -0.17 0.00 -1.00 0.00 0.00 57.85 56.71 1s3a n ARG 26 Cb 0.41 -0.54 -0.02 0.00 -1.05 0.00 0.00 32.46 31.25 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 -1.40 2.45 0.00 2.89 7.64 -1.26 -5.02 113.62 118.92 1s3a n SER 27 Ca 0.00 -2.15 0.00 0.00 1.01 0.00 0.00 58.87 57.73 1s3a n SER 27 Cb 0.04 0.11 0.00 0.00 -1.01 0.00 0.00 64.21 63.35 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 -0.91 0.00 -1.72 1.43 -0.02 -1.26 -4.76 135.00 127.76 1s3a n PRO 28 Ca -0.07 0.00 -0.42 0.00 -2.02 0.00 0.00 63.50 60.99 1s3a n PRO 28 Cb 0.35 0.00 -0.03 0.00 -0.02 0.00 0.00 33.50 33.80 1s3a n PRO 28 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1s3a s GLY 29 N 0.00 1.30 -0.25 -1.23 0.00 -1.26 -4.78 107.32 101.10 1s3a s GLY 29 Ca 0.00 1.49 -0.05 0.00 0.00 0.00 0.00 44.72 46.16 1s3a s GLY 29 CO 0.00 3.06 0.00 -0.56 0.00 0.00 0.00 173.10 175.61 1s3a s SER 30 N 2.25 4.63 -0.13 1.64 0.01 -1.26 -4.95 113.70 115.89 1s3a s SER 30 Ca 0.79 -0.51 -0.04 0.00 1.31 0.00 0.00 55.95 57.50 1s3a s SER 30 Cb -0.47 -1.79 -0.25 0.00 0.21 0.00 0.00 66.02 63.72 1s3a s SER 30 CO 0.35 -0.08 0.32 0.00 0.41 0.00 0.00 173.24 174.24 1s3a n GLN 31 N 4.82 0.74 -0.05 12.44 10.64 -1.26 -1.67 117.38 143.03 1s3a n GLN 31 Ca -0.17 0.25 -0.00 0.00 -1.83 0.00 0.00 57.00 55.25 1s3a n GLN 31 Cb 0.50 -1.69 0.29 0.00 -0.86 0.00 0.00 30.24 28.47 1s3a n GLN 31 CO 0.00 0.00 0.00 0.78 -1.83 0.00 0.00 177.06 176.01 1s3a h GLY 32 N 1.39 0.69 0.35 2.61 0.00 -1.81 0.37 103.07 106.66 1s3a h GLY 32 Ca -0.43 -0.36 -0.00 0.00 0.00 0.00 0.00 47.33 46.53 1s3a h GLY 32 CO 0.07 0.34 -0.02 -0.24 0.00 0.00 0.00 176.54 176.69 1s3a h VAL 33 N 0.63 1.37 -0.69 4.60 3.04 -1.70 -1.61 116.25 121.90 1s3a h VAL 33 Ca 0.15 -1.44 0.13 0.00 -1.01 0.00 0.00 66.70 64.52 1s3a h VAL 33 Cb 0.21 2.31 -0.13 0.00 -2.01 0.00 0.00 31.29 31.67 1s3a h VAL 33 CO -0.01 0.36 -0.27 -0.09 -1.01 0.00 0.00 177.57 176.55 1s3a h ARG 34 N -0.70 -0.08 -0.34 4.17 2.43 -0.88 0.63 114.38 119.61 1s3a h ARG 34 Ca -0.00 0.01 0.06 0.00 -0.81 0.00 0.00 59.98 59.23 1s3a h ARG 34 Cb 0.62 0.02 -0.05 0.00 -0.42 0.00 0.00 29.97 30.14 1s3a h ARG 34 CO 0.01 -0.05 0.01 -0.44 -1.51 0.00 0.00 179.97 177.99 1s3a h ASP 35 N -0.08 -0.11 0.31 -3.80 3.32 -0.29 0.30 116.42 116.07 1s3a h ASP 35 Ca 0.30 0.07 0.00 0.00 0.02 0.00 0.00 57.03 57.42 1s3a h ASP 35 Cb 0.55 0.13 -0.03 0.00 0.22 0.00 0.00 39.33 40.20 1s3a h ASP 35 CO -0.74 -0.02 -0.42 0.15 -1.72 0.00 0.00 179.24 176.49 1s3a h PHE 36 N 0.11 -1.15 -1.02 4.55 3.04 -0.01 0.19 116.94 122.66 1s3a h PHE 36 Ca 0.17 0.02 0.25 0.00 3.98 0.00 0.00 57.97 62.38 1s3a h PHE 36 Cb 0.22 0.46 -0.10 0.00 2.56 0.00 0.00 35.95 39.09 1s3a h PHE 36 CO -0.23 -0.55 0.64 0.82 -2.02 0.00 0.00 178.31 176.97 1s3a h ILE 37 N -0.78 0.56 0.00 1.41 1.08 0.16 1.12 117.51 121.05 1s3a h ILE 37 Ca -0.02 -0.17 0.00 0.00 -0.39 0.00 0.00 64.86 64.28 1s3a h ILE 37 Cb 0.72 0.02 0.00 0.00 -3.07 0.00 0.00 36.82 34.49 1s3a h ILE 37 CO -0.13 0.09 -0.61 -1.84 -0.69 0.00 0.00 178.15 174.98 1s3a n GLU 38 N -4.72 0.32 0.00 2.37 0.28 0.92 -4.20 120.64 115.62 1s3a n GLU 38 Ca 0.25 0.13 -0.18 0.00 -0.16 0.00 0.00 57.16 57.20 1s3a n GLU 38 Cb 0.79 -1.05 -0.08 0.00 1.43 0.00 0.00 31.44 32.54 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 -0.61 0.76 0.00 3.44 3.64 -0.76 -3.30 116.57 119.75 1s3a h LYS 39 Ca 0.00 -0.69 -0.13 0.00 -1.27 0.00 0.00 60.65 58.56 1s3a h LYS 39 Cb 0.61 0.16 -0.02 0.00 -0.41 0.00 0.00 32.23 32.57 1s3a h LYS 39 CO 0.00 1.28 -1.91 -2.13 -2.27 0.00 0.00 179.45 174.43 1s3a n ARG 40 N -3.90 0.66 -0.27 1.90 3.00 -0.27 -4.57 116.66 113.20 1s3a n ARG 40 Ca -0.09 -0.04 -0.07 0.00 -0.00 0.00 0.00 57.85 57.65 1s3a n ARG 40 Cb 0.80 -1.60 -0.06 0.00 0.00 0.00 0.00 32.46 31.59 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 -2.54 -0.28 0.09 -0.14 9.36 0.37 0.11 117.16 124.12 1s3a n TYR 41 Ca -0.12 0.80 0.02 0.00 3.32 0.00 0.00 57.90 61.91 1s3a n TYR 41 Cb 0.77 -0.53 0.36 0.00 -0.63 0.00 0.00 39.34 39.32 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 1.18 0.00 2.97 3.04 -1.81 0.15 116.25 121.79 1s3a h VAL 42 Ca 0.10 -0.80 0.00 0.00 -1.01 0.00 0.00 66.70 65.00 1s3a h VAL 42 Cb 0.26 1.15 0.00 0.00 -2.01 0.00 0.00 31.29 30.69 1s3a h VAL 42 CO -0.60 0.25 -0.13 1.21 -1.01 0.00 0.00 177.57 177.29 1s3a n GLU 43 N -4.27 0.25 0.07 4.17 4.07 0.50 -0.99 120.64 124.45 1s3a n GLU 43 Ca -0.00 0.18 -0.20 0.00 -0.06 0.00 0.00 57.16 57.07 1s3a n GLU 43 Cb 0.27 -1.76 -0.15 0.00 -0.06 0.00 0.00 31.44 29.74 1s3a n GLU 43 CO 0.00 0.00 0.00 1.25 -0.06 0.00 0.00 177.13 178.32 1s3a h LEU 44 N 0.00 0.53 -0.18 4.31 5.85 0.28 0.16 115.31 126.26 1s3a h LEU 44 Ca 0.00 -0.76 -0.21 0.00 0.84 0.00 0.00 57.88 57.75 1s3a h LEU 44 Cb 0.73 -0.17 0.01 0.00 0.37 0.00 0.00 40.66 41.59 1s3a h LEU 44 CO 0.00 1.64 -0.69 0.50 -0.34 0.00 0.00 178.44 179.55 1s3a h LYS 45 N 0.09 0.78 0.16 1.25 3.64 -0.72 -2.94 116.57 118.83 1s3a h LYS 45 Ca -0.30 -0.60 -0.30 0.00 -1.27 0.00 0.00 60.65 58.18 1s3a h LYS 45 Cb 2.07 0.11 0.01 0.00 -0.41 0.00 0.00 32.23 34.02 1s3a h LYS 45 CO 0.18 1.22 -1.38 1.57 -2.27 0.00 0.00 179.45 178.76 1s3a h LYS 46 N 0.51 0.34 -0.01 1.90 2.10 -1.13 -3.34 116.57 116.95 1s3a h LYS 46 Ca -0.04 -0.59 0.00 0.00 -2.00 0.00 0.00 60.65 58.02 1s3a h LYS 46 Cb 1.32 0.22 0.00 0.00 -0.90 0.00 0.00 32.23 32.87 1s3a h LYS 46 CO 0.15 1.27 -0.18 0.00 -2.00 0.00 0.00 179.45 178.68 1s3a n ALA 47 N -2.62 2.93 -3.61 0.07 0.00 0.57 -4.20 120.51 113.65 1s3a n ALA 47 Ca -0.13 -0.46 -0.29 0.00 0.00 0.00 0.00 53.44 52.56 1s3a n ALA 47 Cb 1.05 -1.08 -0.12 0.00 0.00 0.00 0.00 19.45 19.30 1s3a n ALA 47 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.50 176.70 1s3a s ASN 48 N -2.31 3.16 0.03 0.00 -0.87 -1.11 -5.02 114.94 108.82 1s3a s ASN 48 Ca 0.28 -2.78 -0.21 0.00 -1.57 0.00 0.00 52.86 48.58 1s3a s ASN 48 Cb 0.20 -0.84 -0.11 0.00 -0.02 0.00 0.00 41.25 40.47 1s3a s ASN 48 CO 0.45 -0.23 1.31 1.55 -2.57 0.00 0.00 177.10 177.61 1s3a h PRO 49 N 6.39 -0.70 -2.08 -0.60 0.13 -1.73 -3.11 132.00 130.29 1s3a h PRO 49 Ca 0.09 0.05 -0.48 0.00 -0.87 0.00 0.00 66.00 64.78 1s3a h PRO 49 Cb 0.91 0.16 -0.15 0.00 0.13 0.00 0.00 31.00 32.05 1s3a h PRO 49 CO 0.44 -0.47 0.54 -3.47 -0.23 0.00 0.00 178.00 174.81 1s3a n ASP 50 N -4.01 6.49 -3.92 1.44 2.03 -1.26 -4.66 116.55 112.66 1s3a n ASP 50 Ca -0.09 -3.09 -0.30 0.00 0.52 0.00 0.00 54.79 51.83 1s3a n ASP 50 Cb 0.29 -1.28 -0.15 0.00 -0.72 0.00 0.00 41.12 39.27 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 -1.83 4.02 0.08 -2.67 1.98 -1.18 -0.21 118.68 118.88 1s3a s LEU 51 Ca 0.60 -2.30 -0.33 0.00 -2.89 0.00 0.00 54.13 49.21 1s3a s LEU 51 Cb 0.35 -1.44 -0.12 0.00 0.66 0.00 0.00 46.19 45.64 1s3a s LEU 51 CO -0.18 -0.34 1.77 -2.65 -1.89 0.00 0.00 176.35 173.06 1s3a n PRO 52 N 4.03 2.43 -3.55 0.98 -0.02 -1.26 -4.89 135.00 132.72 1s3a n PRO 52 Ca 0.04 0.88 -0.41 0.00 -2.02 0.00 0.00 63.50 61.99 1s3a n PRO 52 Cb 0.39 -2.73 -0.08 0.00 -0.02 0.00 0.00 33.50 31.07 1s3a n PRO 52 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 1s3a s ILE 53 N 2.53 4.30 -0.02 4.25 -1.09 -1.26 -1.24 121.20 128.67 1s3a s ILE 53 Ca 0.84 -2.09 0.05 0.00 -2.23 0.00 0.00 60.65 57.21 1s3a s ILE 53 Cb -0.60 -3.80 -0.01 0.00 -1.58 0.00 0.00 42.46 36.47 1s3a s ILE 53 CO 0.41 -0.83 -0.17 -0.76 -1.23 0.00 0.00 174.94 172.37 1s3a s LEU 54 N 0.94 1.98 -0.27 2.97 2.01 -0.06 -5.03 118.68 121.23 1s3a s LEU 54 Ca 0.09 -0.32 -0.08 0.00 0.01 0.00 0.00 54.13 53.84 1s3a s LEU 54 Cb -0.23 -0.89 -0.02 0.00 0.01 0.00 0.00 46.19 45.05 1s3a s LEU 54 CO -0.02 0.18 0.10 -0.63 1.01 0.00 0.00 176.35 176.99 1s3a s ILE 55 N -0.22 4.45 0.46 -0.59 1.09 -1.26 -0.82 121.20 124.31 1s3a s ILE 55 Ca 0.02 -0.21 0.07 0.00 -1.10 0.00 0.00 60.65 59.44 1s3a s ILE 55 Cb -0.08 -3.13 0.00 0.00 -1.06 0.00 0.00 42.46 38.19 1s3a s ILE 55 CO 0.00 0.27 0.42 -0.13 -0.10 0.00 0.00 174.94 175.40 1s3a s ARG 56 N 1.62 2.44 0.45 2.79 1.81 0.19 -4.93 118.95 123.32 1s3a s ARG 56 Ca 0.06 -1.67 0.07 0.00 -1.72 0.00 0.00 55.73 52.47 1s3a s ARG 56 Cb -0.16 -2.33 -0.01 0.00 -0.45 0.00 0.00 34.95 32.00 1s3a s ARG 56 CO 0.05 -0.37 0.36 -1.21 -0.68 0.00 0.00 175.30 173.45 1s3a s GLU 57 N -4.22 2.41 0.02 3.54 2.02 -1.24 -0.10 118.70 121.13 1s3a s GLU 57 Ca 0.46 -1.70 -0.18 0.00 0.02 0.00 0.00 54.97 53.57 1s3a s GLU 57 Cb -0.03 -2.26 -0.09 0.00 0.10 0.00 0.00 34.13 31.85 1s3a s GLU 57 CO 0.27 -0.30 0.46 0.00 0.02 0.00 0.00 175.26 175.71 1s3a n SER 59 N 0.76 0.00 0.00 0.00 3.41 -1.26 -5.03 113.62 111.50 1s3a n SER 59 Ca 0.09 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.70 1s3a n SER 59 Cb 0.05 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.00 1s3a n SER 59 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1s3a n ASP 60 N -1.16 0.00 0.00 4.04 9.92 -1.26 -5.07 116.55 123.02 1s3a n ASP 60 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.26 1s3a n ASP 60 Cb 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.48 1s3a n ASP 60 CO 0.00 0.00 0.00 0.52 0.13 0.00 0.00 177.20 177.85 1s3a n VAL 61 N 0.00 0.00 0.00 2.53 0.31 -1.26 -4.95 118.33 114.96 1s3a n VAL 61 Ca 0.00 0.47 0.00 0.00 -0.01 0.00 0.00 64.34 64.80 1s3a n VAL 61 Cb 0.00 -1.21 0.00 0.00 -0.91 0.00 0.00 33.84 31.72 1s3a n VAL 61 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1s3a n GLN 62 N -1.57 0.00 -3.44 5.55 1.13 -1.26 -4.11 117.38 113.68 1s3a n GLN 62 Ca 0.00 0.00 -0.44 0.00 -1.94 0.00 0.00 57.00 54.62 1s3a n GLN 62 Cb 0.00 0.00 -0.04 0.00 0.11 0.00 0.00 30.24 30.31 1s3a n GLN 62 CO 0.00 0.00 0.00 -1.25 -1.44 0.00 0.00 177.06 174.37 1s3a s PRO 63 N 0.00 3.43 -0.06 -1.09 0.04 -1.26 -4.23 135.00 131.83 1s3a s PRO 63 Ca 0.00 -2.62 -0.02 0.00 0.04 0.00 0.00 61.00 58.39 1s3a s PRO 63 Cb 0.00 -4.26 -0.04 0.00 0.04 0.00 0.00 34.50 30.24 1s3a s PRO 63 CO 0.00 -1.26 0.06 0.15 0.04 0.00 0.00 177.00 176.00 1s3a s LYS 64 N -0.16 3.12 -0.51 4.56 3.01 -1.17 0.17 119.74 128.77 1s3a s LYS 64 Ca 0.20 -0.37 -0.16 0.00 -1.01 0.00 0.00 55.97 54.62 1s3a s LYS 64 Cb -0.12 -2.91 0.09 0.00 -1.01 0.00 0.00 37.83 33.88 1s3a s LYS 64 CO -0.08 0.70 0.48 -1.17 0.51 0.00 0.00 175.35 175.79 1s3a s LEU 65 N -1.25 5.69 -0.30 3.17 2.96 0.16 -0.76 118.68 128.35 1s3a s LEU 65 Ca 0.17 -1.42 -0.21 0.00 -0.22 0.00 0.00 54.13 52.45 1s3a s LEU 65 Cb -0.12 -2.23 -0.01 0.00 0.50 0.00 0.00 46.19 44.33 1s3a s LEU 65 CO 0.07 -0.78 0.69 0.86 -1.32 0.00 0.00 176.35 175.87 1s3a s TRP 66 N 1.84 3.22 -0.03 5.38 -0.11 -0.14 -0.37 118.94 128.74 1s3a s TRP 66 Ca 0.06 0.71 0.07 0.00 1.22 0.00 0.00 56.10 58.16 1s3a s TRP 66 Cb -0.25 -3.04 -0.02 0.00 -1.50 0.00 0.00 33.47 28.66 1s3a s TRP 66 CO 0.06 -0.48 -0.24 0.00 -4.62 0.00 0.00 176.95 171.67 1s3a s ALA 67 N 2.71 2.06 -0.32 5.86 0.00 0.25 -0.22 121.76 132.12 1s3a s ALA 67 Ca 0.28 -1.04 0.00 0.00 0.00 0.00 0.00 51.96 51.20 1s3a s ALA 67 Cb -0.15 -0.57 0.14 0.00 0.00 0.00 0.00 23.12 22.54 1s3a s ALA 67 CO 0.11 0.47 0.30 0.50 0.00 0.00 0.00 175.76 177.14 1s3a s ARG 68 N -0.42 0.42 0.78 0.00 6.06 -0.14 -0.46 118.95 125.18 1s3a s ARG 68 Ca 0.05 -0.47 -0.12 0.00 -2.50 0.00 0.00 55.73 52.69 1s3a s ARG 68 Cb -0.11 -0.77 0.06 0.00 0.06 0.00 0.00 34.95 34.19 1s3a s ARG 68 CO 0.01 -1.09 1.14 0.71 -2.50 0.00 0.00 175.30 173.57 1s3a s TYR 69 N 1.98 3.05 -1.43 5.12 2.02 -0.36 0.63 117.35 128.37 1s3a s TYR 69 Ca 0.12 0.90 0.26 0.00 -0.37 0.00 0.00 57.07 57.98 1s3a s TYR 69 Cb -0.15 -3.30 0.76 0.00 -0.40 0.00 0.00 41.96 38.87 1s3a s TYR 69 CO -0.23 -1.60 1.58 0.00 -1.57 0.00 0.00 175.55 173.73 1s3a n ALA 70 N -3.24 3.16 0.22 3.71 0.00 -1.08 -1.71 120.51 121.56 1s3a n ALA 70 Ca 0.07 -0.35 0.09 0.00 0.00 0.00 0.00 53.44 53.26 1s3a n ALA 70 Cb 0.59 -1.18 0.45 0.00 0.00 0.00 0.00 19.45 19.32 1s3a n ALA 70 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.50 178.24 1s3a h PHE 71 N 0.62 0.00 0.00 0.00 0.04 -1.92 -3.47 116.94 112.21 1s3a h PHE 71 Ca 0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 1s3a h PHE 71 Cb 0.48 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.63 1s3a h PHE 71 CO 0.00 0.25 0.00 0.41 -0.60 0.00 0.00 178.31 178.37 1s3a n GLY 72 N 0.10 0.83 3.95 -1.45 0.00 -0.69 -5.08 105.19 102.85 1s3a n GLY 72 Ca -0.00 -0.19 -0.23 0.00 0.00 0.00 0.00 46.02 45.59 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 -0.63 3.45 0.35 1.61 1.11 -1.26 -4.86 119.66 119.42 1s3a s GLN 73 Ca 0.00 -0.42 0.06 0.00 0.01 0.00 0.00 55.36 55.01 1s3a s GLN 73 Cb 0.00 -2.69 -0.07 0.00 -1.01 0.00 0.00 33.01 29.24 1s3a s GLN 73 CO 0.00 0.16 0.01 -1.83 0.01 0.00 0.00 175.29 173.64 1s3a s GLU 74 N -4.28 1.78 -0.20 2.91 1.03 -1.26 -1.22 118.70 117.46 1s3a s GLU 74 Ca 0.40 -1.98 -0.16 0.00 0.03 0.00 0.00 54.97 53.26 1s3a s GLU 74 Cb -0.10 -1.31 0.06 0.00 -0.80 0.00 0.00 34.13 31.98 1s3a s GLU 74 CO 0.35 -0.07 0.52 0.99 -1.33 0.00 0.00 175.26 175.73 1s3a s THR 75 N -2.95 -0.01 -0.37 1.83 2.01 0.39 -4.95 115.64 111.60 1s3a s THR 75 Ca 0.34 0.02 0.02 0.00 0.31 0.00 0.00 61.69 62.39 1s3a s THR 75 Cb 0.08 -0.74 0.15 0.00 0.01 0.00 0.00 72.50 72.00 1s3a s THR 75 CO 0.16 0.01 0.33 0.54 -0.69 0.00 0.00 174.62 174.97 1s3a s ASN 76 N 0.77 1.71 -0.17 3.53 2.20 -1.05 0.88 114.94 122.80 1s3a s ASN 76 Ca -0.04 -1.90 -0.12 0.00 -0.94 0.00 0.00 52.86 49.86 1s3a s ASN 76 Cb -0.05 0.21 0.05 0.00 -2.00 0.00 0.00 41.25 39.46 1s3a s ASN 76 CO -0.06 -0.26 0.44 0.54 -2.94 0.00 0.00 177.10 174.82 1s3a s VAL 77 N 1.19 -0.01 -0.45 3.54 0.11 0.50 -4.70 120.40 120.58 1s3a s VAL 77 Ca 0.19 0.05 -0.40 0.00 -2.93 0.00 0.00 61.98 58.89 1s3a s VAL 77 Cb -0.16 -0.64 -0.16 0.00 -1.53 0.00 0.00 36.38 33.89 1s3a s VAL 77 CO -0.02 0.02 2.18 -2.65 -3.33 0.00 0.00 175.10 171.29 1s3a n PRO 78 N 3.73 0.44 -0.85 1.54 -0.02 -1.21 0.39 135.00 139.02 1s3a n PRO 78 Ca -0.19 0.12 -0.05 0.00 -2.02 0.00 0.00 63.50 61.36 1s3a n PRO 78 Cb 0.56 -1.90 0.25 0.00 -0.02 0.00 0.00 33.50 32.38 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 8.59 5.08 0.04 2.45 -0.00 0.13 -4.73 117.00 128.55 1s3a n LEU 79 Ca 0.50 -3.40 0.20 0.00 -0.00 0.00 0.00 56.01 53.31 1s3a n LEU 79 Cb 0.07 -0.68 0.73 0.00 -0.00 0.00 0.00 43.42 43.54 1s3a n LEU 79 CO 0.83 0.95 1.18 -1.13 -0.00 0.00 0.00 177.39 179.22 1s3a h ASN 80 N 1.73 0.00 1.14 1.45 -0.73 -1.88 -1.01 115.58 116.28 1s3a h ASN 80 Ca 0.24 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.41 1s3a h ASN 80 Cb 2.00 0.00 0.00 0.00 0.27 0.00 0.00 38.32 40.59 1s3a h ASN 80 CO 0.56 0.00 -0.72 -1.13 -0.37 0.00 0.00 177.43 175.77 1s3a h ASN 81 N 0.00 0.00 -3.14 1.15 -0.73 -1.96 -3.42 115.58 107.48 1s3a h ASN 81 Ca 0.23 -0.05 -0.59 0.00 1.87 0.00 0.00 56.30 57.76 1s3a h ASN 81 Cb 1.02 0.00 -0.04 0.00 0.27 0.00 0.00 38.32 39.56 1s3a h ASN 81 CO -0.00 0.03 -0.19 -0.36 -0.37 0.00 0.00 177.43 176.53 1s3a s PHE 82 N -3.29 3.62 0.77 0.67 0.08 -0.38 -4.98 117.98 114.47 1s3a s PHE 82 Ca 0.03 0.90 -0.08 0.00 0.12 0.00 0.00 56.93 57.90 1s3a s PHE 82 Cb 0.10 -2.24 0.11 0.00 -0.57 0.00 0.00 43.02 40.42 1s3a s PHE 82 CO 0.75 0.52 1.09 -1.12 -0.10 0.00 0.00 175.22 176.36 1s3a s SER 83 N -1.61 4.30 0.09 1.36 0.01 -1.26 -3.98 113.70 112.62 1s3a s SER 83 Ca 0.32 0.24 -0.23 0.00 1.31 0.00 0.00 55.95 57.60 1s3a s SER 83 Cb -0.15 -0.69 -0.08 0.00 0.21 0.00 0.00 66.02 65.32 1s3a s SER 83 CO 0.17 -1.93 1.38 0.00 0.41 0.00 0.00 173.24 173.27 1s3a h ALA 84 N -0.84 -0.62 -0.36 1.44 0.00 -1.80 0.44 119.26 117.52 1s3a h ALA 84 Ca -0.43 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.40 1s3a h ALA 84 Cb 1.29 1.02 -0.01 0.00 0.00 0.00 0.00 17.79 20.09 1s3a h ALA 84 CO 0.51 -0.81 -0.11 -0.44 0.00 0.00 0.00 179.25 178.39 1s3a h ASP 85 N -0.26 0.73 -0.28 0.00 5.19 -1.93 -1.95 116.42 117.91 1s3a h ASP 85 Ca 0.05 -0.38 0.03 0.00 -0.62 0.00 0.00 57.03 56.12 1s3a h ASP 85 Cb 0.41 -0.20 -0.03 0.00 0.18 0.00 0.00 39.33 39.69 1s3a h ASP 85 CO -0.43 0.94 0.10 1.56 -3.12 0.00 0.00 179.24 178.29 1s3a h GLN 86 N 0.51 0.23 -0.13 3.56 1.08 -1.86 -0.64 115.11 117.85 1s3a h GLN 86 Ca 0.09 -0.01 0.01 0.00 -1.45 0.00 0.00 58.65 57.28 1s3a h GLN 86 Cb 0.63 -0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 28.00 1s3a h GLN 86 CO 0.04 0.15 0.06 -0.39 -0.95 0.00 0.00 178.83 177.74 1s3a h VAL 87 N 0.23 1.00 -0.93 -0.54 -1.51 0.05 0.43 116.25 114.97 1s3a h VAL 87 Ca 0.12 -0.05 0.01 0.00 -1.23 0.00 0.00 66.70 65.56 1s3a h VAL 87 Cb 0.09 0.85 -0.05 0.00 -2.13 0.00 0.00 31.29 30.05 1s3a h VAL 87 CO -0.12 0.03 0.62 0.71 -1.23 0.00 0.00 177.57 177.57 1s3a h THR 88 N 0.14 1.23 0.07 7.19 1.35 -0.96 0.53 112.91 122.45 1s3a h THR 88 Ca 0.05 -0.43 -0.21 0.00 -0.55 0.00 0.00 66.41 65.27 1s3a h THR 88 Cb 0.01 -0.14 0.02 0.00 -1.73 0.00 0.00 68.15 66.32 1s3a h THR 88 CO -0.04 0.23 -0.87 -0.09 -0.25 0.00 0.00 175.52 174.50 1s3a h ARG 89 N 1.25 0.46 -0.48 4.72 2.43 -0.99 -1.73 114.38 120.04 1s3a h ARG 89 Ca 0.35 -0.59 -0.02 0.00 -0.81 0.00 0.00 59.98 58.91 1s3a h ARG 89 Cb -0.12 0.19 -0.02 0.00 -0.42 0.00 0.00 29.97 29.59 1s3a h ARG 89 CO -0.08 1.23 0.22 0.00 -1.51 0.00 0.00 179.97 179.84 1s3a h ALA 90 N 0.25 1.49 0.37 2.80 0.00 0.22 0.34 119.26 124.73 1s3a h ALA 90 Ca -0.13 -0.11 -0.00 0.00 0.00 0.00 0.00 54.91 54.67 1s3a h ALA 90 Cb 1.60 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 19.16 1s3a h ALA 90 CO 0.17 0.41 -0.45 -0.07 0.00 0.00 0.00 179.25 179.30 1s3a h LEU 91 N 0.68 -1.26 -0.98 0.00 4.07 0.14 0.14 115.31 118.11 1s3a h LEU 91 Ca 0.17 0.11 0.06 0.00 0.08 0.00 0.00 57.88 58.30 1s3a h LEU 91 Cb 0.09 0.43 -0.06 0.00 1.08 0.00 0.00 40.66 42.19 1s3a h LEU 91 CO -0.02 -0.59 0.63 -0.08 -1.08 0.00 0.00 178.44 177.30 1s3a h GLU 92 N -0.86 1.12 0.19 1.13 4.81 -0.30 0.21 114.58 120.89 1s3a h GLU 92 Ca -0.03 -0.07 -0.00 0.00 -0.13 0.00 0.00 59.36 59.13 1s3a h GLU 92 Cb 0.78 -0.25 -0.01 0.00 0.63 0.00 0.00 28.75 29.89 1s3a h GLU 92 CO -0.11 0.74 -0.25 -0.91 -0.73 0.00 0.00 179.01 177.75 1s3a h ASN 93 N 1.16 -0.69 -0.66 1.04 -0.26 -0.14 -0.24 115.58 115.79 1s3a h ASN 93 Ca 0.42 0.06 0.02 0.00 -0.56 0.00 0.00 56.30 56.24 1s3a h ASN 93 Cb 0.14 0.24 -0.04 0.00 -1.06 0.00 0.00 38.32 37.60 1s3a h ASN 93 CO -0.17 -0.31 0.41 -0.37 -1.06 0.00 0.00 177.43 175.94 1s3a h VAL 94 N -0.45 1.11 0.02 2.81 -1.51 0.22 -0.57 116.25 117.88 1s3a h VAL 94 Ca -0.02 -0.28 -0.35 0.00 -1.23 0.00 0.00 66.70 64.81 1s3a h VAL 94 Cb 0.40 0.21 -0.06 0.00 -2.13 0.00 0.00 31.29 29.72 1s3a h VAL 94 CO -0.06 0.15 -2.15 0.00 -1.23 0.00 0.00 177.57 174.28 1s3a n LEU 95 N -4.68 1.15 0.07 4.19 -0.00 0.66 -0.88 117.00 117.50 1s3a n LEU 95 Ca 0.06 0.12 0.13 0.00 -0.00 0.00 0.00 56.01 56.32 1s3a n LEU 95 Cb 0.07 -0.07 0.30 0.00 -0.00 0.00 0.00 43.42 43.72 1s3a n LEU 95 CO 0.34 0.59 0.60 -1.20 -0.00 0.00 0.00 177.39 177.72 1s3a n SER 96 N -3.03 0.67 -0.38 1.45 7.64 -0.10 -4.40 113.62 115.47 1s3a n SER 96 Ca -0.30 0.28 0.00 0.00 1.01 0.00 0.00 58.87 59.86 1s3a n SER 96 Cb 1.08 -0.22 0.00 0.00 -1.01 0.00 0.00 64.21 64.06 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 1.35 0.76 0.06 0.23 0.00 -0.67 -4.87 105.19 102.05 1s3a n GLY 97 Ca 0.05 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.01 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 0.00 0.33 0.00 1.61 0.00 -0.06 -4.93 118.16 115.12 1s3a n LYS 98 Ca 0.00 0.14 0.14 0.00 0.00 0.00 0.00 58.31 58.59 1s3a n LYS 98 Cb 0.38 -1.10 0.48 0.00 0.00 0.00 0.00 35.03 34.79 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40