#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 -0.04 0.99 -0.00 -1.20 -4.21 117.00 112.54 1s3a n LEU 16 Ca 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 56.01 56.00 1s3a n LEU 16 Cb 0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 43.42 43.31 1s3a n LEU 16 CO 0.00 0.00 -0.84 0.54 -0.00 0.00 0.00 177.39 177.09 1s3a n ARG 17 N 0.00 1.30 -3.64 1.47 1.74 -0.72 -4.60 116.66 112.22 1s3a n ARG 17 Ca 0.00 -0.05 -0.08 0.00 -0.77 0.00 0.00 57.85 56.95 1s3a n ARG 17 Cb 0.00 -1.34 -0.07 0.00 -1.02 0.00 0.00 32.46 30.03 1s3a n ARG 17 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 1s3a s GLU 18 N -2.57 0.72 -0.13 5.56 2.56 0.11 -4.73 118.70 120.21 1s3a s GLU 18 Ca -0.06 1.18 0.01 0.00 0.00 0.00 0.00 54.97 56.10 1s3a s GLU 18 Cb 0.06 0.17 0.02 0.00 2.00 0.00 0.00 34.13 36.38 1s3a s GLU 18 CO 0.56 -0.14 -0.15 0.42 -0.56 0.00 0.00 175.26 175.40 1s3a s ILE 19 N 1.46 1.54 -0.20 -3.70 -1.09 -0.47 -1.04 121.20 117.71 1s3a s ILE 19 Ca -0.09 -0.64 0.00 0.00 -2.23 0.00 0.00 60.65 57.70 1s3a s ILE 19 Cb -0.05 -1.43 0.05 0.00 -1.58 0.00 0.00 42.46 39.45 1s3a s ILE 19 CO -0.17 0.45 -0.08 -0.13 -1.23 0.00 0.00 174.94 173.78 1s3a s ARG 20 N 1.23 1.80 0.02 2.79 0.52 0.70 -1.08 118.95 124.92 1s3a s ARG 20 Ca -0.01 -0.79 -0.28 0.00 -0.52 0.00 0.00 55.73 54.13 1s3a s ARG 20 Cb -0.14 -2.35 -0.04 0.00 0.52 0.00 0.00 34.95 32.93 1s3a s ARG 20 CO -0.06 -0.46 0.88 0.42 0.02 0.00 0.00 175.30 176.10 1s3a s ILE 21 N 1.45 4.80 -0.28 1.52 1.01 0.52 -0.47 121.20 129.75 1s3a s ILE 21 Ca -0.02 1.87 -0.15 0.00 0.00 0.00 0.00 60.65 62.35 1s3a s ILE 21 Cb -0.17 -4.23 -0.03 0.00 0.01 0.00 0.00 42.46 38.04 1s3a s ILE 21 CO -0.08 0.25 0.39 -1.00 0.00 0.00 0.00 174.94 174.50 1s3a s HIS 22 N 0.56 3.24 -0.04 3.97 3.76 -0.41 0.66 115.29 127.02 1s3a s HIS 22 Ca 0.46 0.36 0.03 0.00 -0.15 0.00 0.00 55.06 55.76 1s3a s HIS 22 Cb -0.21 -2.62 0.01 0.00 1.11 0.00 0.00 32.58 30.87 1s3a s HIS 22 CO 0.26 -0.28 -0.11 -1.17 -0.85 0.00 0.00 174.74 172.59 1s3a s LEU 23 N 2.11 1.73 0.39 0.89 2.96 0.16 -3.23 118.68 123.68 1s3a s LEU 23 Ca 0.15 -0.25 -0.15 0.00 -0.22 0.00 0.00 54.13 53.67 1s3a s LEU 23 Cb -0.16 -0.70 0.05 0.00 0.50 0.00 0.00 46.19 45.88 1s3a s LEU 23 CO 0.10 0.06 0.78 0.00 -1.32 0.00 0.00 176.35 175.98 1s3a s GLN 25 N -2.32 1.28 0.07 0.00 -0.21 -1.26 -4.90 119.66 112.31 1s3a s GLN 25 Ca 0.16 -2.15 0.00 0.00 0.02 0.00 0.00 55.36 53.39 1s3a s GLN 25 Cb -0.05 -2.14 0.00 0.00 1.00 0.00 0.00 33.01 31.82 1s3a s GLN 25 CO 0.12 -1.24 0.00 -2.13 -2.12 0.00 0.00 175.29 169.91 1s3a n ARG 26 N 3.20 0.00 -3.31 2.91 0.00 -1.26 -5.12 116.66 113.08 1s3a n ARG 26 Ca 0.16 0.00 -0.21 0.00 -0.00 0.00 0.00 57.85 57.80 1s3a n ARG 26 Cb 0.38 0.00 0.03 0.00 0.00 0.00 0.00 32.46 32.87 1s3a n ARG 26 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.63 176.51 1s3a s SER 27 N -4.03 5.05 -0.61 6.15 0.01 -1.24 -4.97 113.70 114.07 1s3a s SER 27 Ca 0.00 -0.88 -0.26 0.00 1.31 0.00 0.00 55.95 56.12 1s3a s SER 27 Cb 0.00 0.10 -0.15 0.00 0.21 0.00 0.00 66.02 66.17 1s3a s SER 27 CO 0.00 -1.12 1.85 -2.65 0.41 0.00 0.00 173.24 171.73 1s3a n PRO 28 N -1.99 0.00 0.00 12.44 -0.02 -1.26 -4.70 135.00 139.47 1s3a n PRO 28 Ca 0.09 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.57 1s3a n PRO 28 Cb 0.62 -1.11 0.00 0.00 -0.02 0.00 0.00 33.50 32.99 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 5.06 0.88 3.56 -1.23 0.00 -1.26 -4.23 105.19 107.98 1s3a n GLY 29 Ca 0.46 -1.33 -0.14 0.00 0.00 0.00 0.00 46.02 45.01 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 -1.00 -0.52 0.05 1.61 0.15 -1.26 -4.60 113.70 108.13 1s3a s SER 30 Ca 0.00 0.65 0.20 0.00 0.70 0.00 0.00 55.95 57.50 1s3a s SER 30 Cb 0.00 0.54 -0.16 0.00 -1.71 0.00 0.00 66.02 64.69 1s3a s SER 30 CO 0.00 -0.42 0.72 0.00 1.20 0.00 0.00 173.24 174.74 1s3a n GLN 31 N 1.10 0.63 -0.02 5.44 10.64 -1.26 -1.50 117.38 132.41 1s3a n GLN 31 Ca -0.14 0.07 -0.11 0.00 -1.83 0.00 0.00 57.00 54.99 1s3a n GLN 31 Cb 0.57 -1.71 -0.05 0.00 -0.86 0.00 0.00 30.24 28.19 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 3.89 0.19 0.45 2.61 0.00 -1.80 0.32 103.07 108.72 1s3a h GLY 32 Ca -0.13 -0.07 -0.02 0.00 0.00 0.00 0.00 47.33 47.11 1s3a h GLY 32 CO 0.02 0.07 -0.21 -0.39 0.00 0.00 0.00 176.54 176.03 1s3a h VAL 33 N 0.18 0.00 -0.56 4.60 -1.51 -1.86 -1.61 116.25 115.49 1s3a h VAL 33 Ca 0.05 -0.25 0.05 0.00 -1.23 0.00 0.00 66.70 65.32 1s3a h VAL 33 Cb -0.02 0.00 -0.07 0.00 -2.13 0.00 0.00 31.29 29.07 1s3a h VAL 33 CO -0.01 0.00 -0.33 -1.14 -1.23 0.00 0.00 177.57 174.86 1s3a n ARG 34 N -4.32 -0.25 -0.27 5.19 0.63 -0.56 0.77 116.66 117.85 1s3a n ARG 34 Ca -0.07 1.05 -0.05 0.00 -0.92 0.00 0.00 57.85 57.85 1s3a n ARG 34 Cb 0.24 -1.55 0.06 0.00 0.45 0.00 0.00 32.46 31.66 1s3a n ARG 34 CO 0.00 0.00 0.00 -0.44 -2.51 0.00 0.00 177.63 174.68 1s3a h ASP 35 N 0.00 0.96 0.49 6.15 3.32 -1.02 0.34 116.42 126.66 1s3a h ASP 35 Ca 0.09 -0.11 -0.02 0.00 0.02 0.00 0.00 57.03 57.01 1s3a h ASP 35 Cb 0.23 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.53 1s3a h ASP 35 CO -0.53 0.80 -0.34 0.15 -1.72 0.00 0.00 179.24 177.60 1s3a h PHE 36 N 1.05 -0.89 -0.76 4.55 3.04 0.36 0.39 116.94 124.67 1s3a h PHE 36 Ca 0.26 -0.01 0.12 0.00 3.98 0.00 0.00 57.97 62.33 1s3a h PHE 36 Cb 0.07 0.33 -0.05 0.00 2.56 0.00 0.00 35.95 38.85 1s3a h PHE 36 CO 0.00 -0.50 0.50 0.82 -2.02 0.00 0.00 178.31 177.11 1s3a h ILE 37 N -0.80 0.87 0.00 1.41 1.08 0.11 0.76 117.51 120.93 1s3a h ILE 37 Ca -0.05 -0.19 0.00 0.00 -0.39 0.00 0.00 64.86 64.23 1s3a h ILE 37 Cb 0.67 0.27 0.00 0.00 -3.07 0.00 0.00 36.82 34.69 1s3a h ILE 37 CO 0.03 0.10 -0.61 1.21 -0.69 0.00 0.00 178.15 178.19 1s3a n GLU 38 N -4.50 0.32 0.07 2.37 2.13 0.11 -4.11 120.64 117.05 1s3a n GLU 38 Ca 0.14 0.13 -0.18 0.00 0.66 0.00 0.00 57.16 57.91 1s3a n GLU 38 Cb 0.43 -1.05 -0.09 0.00 0.27 0.00 0.00 31.44 31.00 1s3a n GLU 38 CO 0.00 0.00 0.00 0.87 -0.41 0.00 0.00 177.13 177.59 1s3a h LYS 39 N -0.61 0.52 0.00 5.31 1.79 -0.40 -3.36 116.57 119.82 1s3a h LYS 39 Ca 0.00 -0.63 -0.05 0.00 -2.18 0.00 0.00 60.65 57.79 1s3a h LYS 39 Cb 0.61 0.19 -0.01 0.00 -1.58 0.00 0.00 32.23 31.44 1s3a h LYS 39 CO 0.00 1.25 -1.86 -2.13 -1.08 0.00 0.00 179.45 175.63 1s3a n ARG 40 N -3.76 0.68 -0.13 3.15 3.00 -0.19 -4.80 116.66 114.61 1s3a n ARG 40 Ca -0.10 -0.13 -0.03 0.00 -0.00 0.00 0.00 57.85 57.58 1s3a n ARG 40 Cb 0.91 -1.42 -0.03 0.00 0.00 0.00 0.00 32.46 31.92 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 -2.20 -0.14 0.02 -0.14 9.36 0.25 0.12 117.16 124.44 1s3a n TYR 41 Ca -0.08 0.39 -0.05 0.00 3.32 0.00 0.00 57.90 61.49 1s3a n TYR 41 Cb 0.56 -0.44 0.16 0.00 -0.63 0.00 0.00 39.34 39.00 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 1.29 0.00 2.97 3.04 -1.87 0.74 116.25 122.42 1s3a h VAL 42 Ca 0.05 -1.48 -0.05 0.00 -1.01 0.00 0.00 66.70 64.21 1s3a h VAL 42 Cb 0.13 1.53 -0.01 0.00 -2.01 0.00 0.00 31.29 30.93 1s3a h VAL 42 CO -0.30 0.46 -0.25 -0.08 -1.01 0.00 0.00 177.57 176.39 1s3a h GLU 43 N 0.39 0.00 -0.05 4.17 4.57 -1.25 -0.97 114.58 121.45 1s3a h GLU 43 Ca 0.04 0.00 -0.24 0.00 -1.18 0.00 0.00 59.36 57.98 1s3a h GLU 43 Cb 0.82 0.00 0.02 0.00 -0.16 0.00 0.00 28.75 29.42 1s3a h GLU 43 CO 0.07 0.25 -0.92 1.25 -1.18 0.00 0.00 179.01 178.47 1s3a h LEU 44 N 0.00 0.89 -0.72 1.64 5.85 0.24 0.51 115.31 123.72 1s3a h LEU 44 Ca -0.00 -0.71 -0.12 0.00 0.84 0.00 0.00 57.88 57.90 1s3a h LEU 44 Cb 0.74 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 41.48 1s3a h LEU 44 CO 0.03 1.47 -0.27 0.50 -0.34 0.00 0.00 178.44 179.84 1s3a h LYS 45 N 0.40 0.69 0.00 1.25 3.64 -0.58 -2.26 116.57 119.71 1s3a h LYS 45 Ca -0.10 -0.29 -0.23 0.00 -1.27 0.00 0.00 60.65 58.75 1s3a h LYS 45 Cb 1.58 -0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 33.33 1s3a h LYS 45 CO 0.18 0.89 -1.39 1.57 -2.27 0.00 0.00 179.45 178.43 1s3a h LYS 46 N 0.60 0.00 0.00 1.90 2.10 -1.09 -3.29 116.57 116.79 1s3a h LYS 46 Ca 0.08 0.00 -0.07 0.00 -2.00 0.00 0.00 60.65 58.66 1s3a h LYS 46 Cb 0.76 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 32.08 1s3a h LYS 46 CO 0.06 0.56 -0.57 0.00 -2.00 0.00 0.00 179.45 177.50 1s3a h ALA 47 N 1.13 0.74 -2.71 0.07 0.00 0.07 -3.34 119.26 115.21 1s3a h ALA 47 Ca -0.18 -0.31 -0.61 0.00 0.00 0.00 0.00 54.91 53.82 1s3a h ALA 47 Cb 1.82 0.01 -0.41 0.00 0.00 0.00 0.00 17.79 19.21 1s3a h ALA 47 CO 0.08 0.39 -0.68 0.09 0.00 0.00 0.00 179.25 179.13 1s3a n ASN 48 N -3.05 2.39 0.20 0.00 4.13 -0.86 -4.98 115.26 113.09 1s3a n ASN 48 Ca 0.00 -3.08 -0.15 0.00 1.68 0.00 0.00 54.58 53.04 1s3a n ASN 48 Cb 0.66 -0.70 -0.08 0.00 -1.54 0.00 0.00 39.78 38.12 1s3a n ASN 48 CO 0.00 0.00 0.00 1.55 0.28 0.00 0.00 177.26 179.09 1s3a h PRO 49 N 5.10 -0.46 -1.22 3.52 0.13 -1.69 -2.66 132.00 134.72 1s3a h PRO 49 Ca 0.18 0.03 -0.21 0.00 -0.87 0.00 0.00 66.00 65.13 1s3a h PRO 49 Cb 0.77 0.10 -0.11 0.00 0.13 0.00 0.00 31.00 31.89 1s3a h PRO 49 CO 0.67 -0.22 0.26 -3.47 -0.23 0.00 0.00 178.00 175.01 1s3a n ASP 50 N -5.24 4.28 -4.00 1.44 2.03 -1.26 -4.61 116.55 109.20 1s3a n ASP 50 Ca -0.10 -2.69 -0.31 0.00 0.52 0.00 0.00 54.79 52.21 1s3a n ASP 50 Cb 0.24 -0.78 -0.15 0.00 -0.72 0.00 0.00 41.12 39.72 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 -1.25 4.60 0.08 -2.67 1.98 -1.00 -0.04 118.68 120.38 1s3a s LEU 51 Ca 0.21 -2.33 -0.35 0.00 -2.89 0.00 0.00 54.13 48.78 1s3a s LEU 51 Cb 0.18 -1.61 -0.14 0.00 0.66 0.00 0.00 46.19 45.27 1s3a s LEU 51 CO 0.02 -0.35 1.59 -2.65 -1.89 0.00 0.00 176.35 173.07 1s3a n PRO 52 N 4.02 1.88 -3.73 0.98 -0.02 -1.26 -4.89 135.00 131.98 1s3a n PRO 52 Ca 0.04 0.68 -0.37 0.00 -2.02 0.00 0.00 63.50 61.83 1s3a n PRO 52 Cb 0.40 -2.43 -0.10 0.00 -0.02 0.00 0.00 33.50 31.34 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 1.49 3.57 -0.13 4.25 -1.09 -1.26 -1.37 121.20 126.66 1s3a s ILE 53 Ca 0.83 -2.35 0.03 0.00 -2.23 0.00 0.00 60.65 56.93 1s3a s ILE 53 Cb -0.76 -3.39 0.01 0.00 -1.58 0.00 0.00 42.46 36.74 1s3a s ILE 53 CO 0.44 -0.77 -0.21 -0.76 -1.23 0.00 0.00 174.94 172.40 1s3a s LEU 54 N 0.73 2.16 -0.44 2.97 2.01 -0.24 -5.04 118.68 120.84 1s3a s LEU 54 Ca 0.11 -0.57 -0.20 0.00 0.01 0.00 0.00 54.13 53.48 1s3a s LEU 54 Cb -0.22 -1.46 0.02 0.00 0.01 0.00 0.00 46.19 44.55 1s3a s LEU 54 CO -0.04 0.10 0.61 -0.63 1.01 0.00 0.00 176.35 177.40 1s3a s ILE 55 N 0.69 4.87 0.46 -0.59 1.09 -1.26 -0.36 121.20 126.10 1s3a s ILE 55 Ca -0.10 0.01 0.06 0.00 -1.10 0.00 0.00 60.65 59.52 1s3a s ILE 55 Cb -0.16 -4.18 -0.02 0.00 -1.06 0.00 0.00 42.46 37.03 1s3a s ILE 55 CO 0.01 -0.58 0.21 -0.13 -0.10 0.00 0.00 174.94 174.35 1s3a s ARG 56 N 2.71 2.23 0.33 2.79 1.81 0.21 -4.95 118.95 124.08 1s3a s ARG 56 Ca 0.21 -1.98 0.02 0.00 -1.72 0.00 0.00 55.73 52.26 1s3a s ARG 56 Cb -0.15 -1.94 -0.03 0.00 -0.45 0.00 0.00 34.95 32.39 1s3a s ARG 56 CO 0.18 -0.28 0.51 -2.00 -0.68 0.00 0.00 175.30 173.03 1s3a s GLU 57 N -3.99 3.41 0.74 3.54 2.12 -1.26 0.38 118.70 123.63 1s3a s GLU 57 Ca 0.34 -0.51 -0.11 0.00 0.36 0.00 0.00 54.97 55.05 1s3a s GLU 57 Cb 0.02 -2.72 0.04 0.00 0.26 0.00 0.00 34.13 31.73 1s3a s GLU 57 CO 0.19 0.18 1.08 0.00 -0.54 0.00 0.00 175.26 176.17 1s3a n SER 59 N -3.24 0.00 0.00 0.00 3.41 -1.26 -4.99 113.62 107.54 1s3a n SER 59 Ca 0.07 -0.98 0.00 0.00 -0.26 0.00 0.00 58.87 57.70 1s3a n SER 59 Cb 0.56 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.51 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 0.00 0.00 0.00 4.04 5.68 -1.26 -5.06 116.55 119.95 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 0.24 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.22 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 0.00 0.00 0.00 2.12 0.31 -1.26 -4.87 118.33 114.63 1s3a n VAL 61 Ca 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 64.34 64.34 1s3a n VAL 61 Cb 0.00 -0.21 0.00 0.00 -0.91 0.00 0.00 33.84 32.72 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 -0.71 0.00 -2.60 5.55 0.00 -1.26 -3.62 117.38 114.73 1s3a n GLN 62 Ca 0.00 0.00 -0.43 0.00 -0.00 0.00 0.00 57.00 56.57 1s3a n GLN 62 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.24 1s3a n GLN 62 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.06 176.71 1s3a n PRO 63 N -0.82 3.44 -3.56 3.69 -0.04 -1.26 -4.39 135.00 132.07 1s3a n PRO 63 Ca 0.00 -3.61 -0.34 0.00 -0.04 0.00 0.00 63.50 59.51 1s3a n PRO 63 Cb 0.00 -3.03 -0.05 0.00 -0.04 0.00 0.00 33.50 30.37 1s3a n PRO 63 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1s3a s LYS 64 N 1.32 3.75 -0.49 0.54 3.01 -1.20 0.21 119.74 126.87 1s3a s LYS 64 Ca 0.42 0.15 -0.16 0.00 -1.01 0.00 0.00 55.97 55.38 1s3a s LYS 64 Cb 0.04 -2.91 0.09 0.00 -1.01 0.00 0.00 37.83 34.04 1s3a s LYS 64 CO 0.00 0.50 0.43 -1.17 0.51 0.00 0.00 175.35 175.63 1s3a s LEU 65 N -2.20 5.82 -0.09 3.17 2.96 0.16 -1.29 118.68 127.20 1s3a s LEU 65 Ca 0.37 -1.49 -0.19 0.00 -0.22 0.00 0.00 54.13 52.60 1s3a s LEU 65 Cb -0.13 -2.19 -0.04 0.00 0.50 0.00 0.00 46.19 44.32 1s3a s LEU 65 CO 0.20 -0.72 0.50 0.86 -1.32 0.00 0.00 176.35 175.87 1s3a s TRP 66 N 1.62 3.56 0.02 5.38 -0.11 0.38 -0.34 118.94 129.45 1s3a s TRP 66 Ca 0.04 0.96 0.03 0.00 1.22 0.00 0.00 56.10 58.35 1s3a s TRP 66 Cb -0.26 -2.56 -0.02 0.00 -1.50 0.00 0.00 33.47 29.14 1s3a s TRP 66 CO 0.05 0.22 -0.08 0.00 -4.62 0.00 0.00 176.95 172.52 1s3a s ALA 67 N 0.40 0.65 -0.32 5.86 0.00 0.25 -0.22 121.76 128.39 1s3a s ALA 67 Ca 0.27 -0.56 -0.01 0.00 0.00 0.00 0.00 51.96 51.66 1s3a s ALA 67 Cb -0.16 -0.07 0.13 0.00 0.00 0.00 0.00 23.12 23.02 1s3a s ALA 67 CO 0.12 0.08 0.25 0.50 0.00 0.00 0.00 175.76 176.71 1s3a s ARG 68 N -0.89 0.38 1.08 0.00 6.06 -0.20 -0.60 118.95 124.78 1s3a s ARG 68 Ca -0.03 -0.59 -0.16 0.00 -2.50 0.00 0.00 55.73 52.46 1s3a s ARG 68 Cb -0.06 -0.92 0.23 0.00 0.06 0.00 0.00 34.95 34.26 1s3a s ARG 68 CO 0.00 -1.09 1.14 0.71 -2.50 0.00 0.00 175.30 173.56 1s3a s TYR 69 N 1.89 1.33 -0.27 5.12 2.02 0.32 0.05 117.35 127.81 1s3a s TYR 69 Ca 0.12 0.63 0.23 0.00 -0.37 0.00 0.00 57.07 57.68 1s3a s TYR 69 Cb -0.16 -3.49 -0.01 0.00 -0.40 0.00 0.00 41.96 37.89 1s3a s TYR 69 CO -0.23 -3.26 0.99 0.00 -1.57 0.00 0.00 175.55 171.48 1s3a n ALA 70 N -4.34 2.67 0.99 3.71 0.00 -1.26 -1.84 120.51 120.43 1s3a n ALA 70 Ca 0.10 -0.28 0.12 0.00 0.00 0.00 0.00 53.44 53.38 1s3a n ALA 70 Cb 0.59 -1.06 0.57 0.00 0.00 0.00 0.00 19.45 19.55 1s3a n ALA 70 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1s3a n PHE 71 N -2.52 0.00 -0.85 0.00 3.72 -1.26 -4.90 117.46 111.65 1s3a n PHE 71 Ca -0.00 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.40 1s3a n PHE 71 Cb 0.53 -0.40 0.00 0.00 -0.94 0.00 0.00 39.48 38.67 1s3a n PHE 71 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1s3a n GLY 72 N 0.92 0.49 3.86 1.37 0.00 -0.77 -5.04 105.19 106.02 1s3a n GLY 72 Ca 0.09 -0.75 -0.31 0.00 0.00 0.00 0.00 46.02 45.05 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 -1.39 3.49 0.40 1.61 1.11 -1.26 -4.74 119.66 118.87 1s3a s GLN 73 Ca 0.00 0.80 0.08 0.00 0.01 0.00 0.00 55.36 56.24 1s3a s GLN 73 Cb 0.00 -2.06 -0.07 0.00 -1.01 0.00 0.00 33.01 29.87 1s3a s GLN 73 CO 0.00 -0.66 0.06 -1.83 0.01 0.00 0.00 175.29 172.87 1s3a s GLU 74 N -5.11 2.06 -0.28 2.91 1.03 -1.26 -0.52 118.70 117.53 1s3a s GLU 74 Ca 0.56 -1.96 -0.20 0.00 0.03 0.00 0.00 54.97 53.40 1s3a s GLU 74 Cb -0.12 -1.80 0.09 0.00 -0.80 0.00 0.00 34.13 31.50 1s3a s GLU 74 CO 0.53 -0.04 0.77 0.99 -1.33 0.00 0.00 175.26 176.18 1s3a s THR 75 N -2.64 0.00 -0.35 1.83 2.01 0.23 -4.92 115.64 111.81 1s3a s THR 75 Ca 0.37 0.00 0.02 0.00 0.31 0.00 0.00 61.69 62.39 1s3a s THR 75 Cb 0.06 -1.00 0.15 0.00 0.01 0.00 0.00 72.50 71.72 1s3a s THR 75 CO 0.20 0.00 0.32 0.54 -0.69 0.00 0.00 174.62 174.99 1s3a s ASN 76 N 1.04 1.67 -0.15 3.53 2.20 -1.05 0.85 114.94 123.03 1s3a s ASN 76 Ca -0.05 -1.51 -0.09 0.00 -0.94 0.00 0.00 52.86 50.27 1s3a s ASN 76 Cb -0.05 0.35 0.05 0.00 -2.00 0.00 0.00 41.25 39.61 1s3a s ASN 76 CO -0.11 -0.30 0.36 0.54 -2.94 0.00 0.00 177.10 174.65 1s3a s VAL 77 N 1.58 -0.03 -0.53 3.54 0.11 0.54 -4.72 120.40 120.89 1s3a s VAL 77 Ca 0.15 0.10 -0.32 0.00 -2.93 0.00 0.00 61.98 58.98 1s3a s VAL 77 Cb -0.16 -0.54 -0.13 0.00 -1.53 0.00 0.00 36.38 34.02 1s3a s VAL 77 CO -0.10 0.04 2.35 -2.65 -3.33 0.00 0.00 175.10 171.42 1s3a n PRO 78 N 4.10 0.81 -1.01 1.54 -0.02 -1.21 0.36 135.00 139.57 1s3a n PRO 78 Ca -0.23 0.15 -0.06 0.00 -2.02 0.00 0.00 63.50 61.35 1s3a n PRO 78 Cb 0.55 -2.48 0.31 0.00 -0.02 0.00 0.00 33.50 31.86 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 11.43 6.06 0.25 2.45 -0.00 0.13 -4.59 117.00 132.74 1s3a n LEU 79 Ca 0.46 -3.15 0.14 0.00 -0.00 0.00 0.00 56.01 53.46 1s3a n LEU 79 Cb 0.26 -0.74 0.60 0.00 -0.00 0.00 0.00 43.42 43.54 1s3a n LEU 79 CO 0.79 0.79 1.12 -1.13 -0.00 0.00 0.00 177.39 178.96 1s3a h ASN 80 N 2.71 0.00 -0.05 1.45 -0.73 -1.81 -0.84 115.58 116.31 1s3a h ASN 80 Ca 0.26 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.43 1s3a h ASN 80 Cb 2.31 0.00 0.00 0.00 0.27 0.00 0.00 38.32 40.90 1s3a h ASN 80 CO 0.73 0.00 0.00 0.59 -0.37 0.00 0.00 177.43 178.38 1s3a n ASN 81 N -2.97 0.94 -2.27 1.15 3.02 -1.26 -4.76 115.26 109.11 1s3a n ASN 81 Ca 0.02 -1.42 -0.03 0.00 -0.03 0.00 0.00 54.58 53.12 1s3a n ASN 81 Cb 0.64 -0.03 -0.00 0.00 -0.61 0.00 0.00 39.78 39.78 1s3a n ASN 81 CO 0.00 0.00 0.00 0.49 -2.62 0.00 0.00 177.26 175.13 1s3a n PHE 82 N -0.23 -0.43 -4.28 3.10 3.72 -0.32 -5.09 117.46 113.94 1s3a n PHE 82 Ca 0.19 -0.24 -0.18 0.00 -0.05 0.00 0.00 57.45 57.17 1s3a n PHE 82 Cb 0.24 -0.04 -0.09 0.00 -0.94 0.00 0.00 39.48 38.66 1s3a n PHE 82 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 176.76 177.16 1s3a s SER 83 N -1.29 1.39 0.06 4.37 0.15 -1.26 -3.15 113.70 113.96 1s3a s SER 83 Ca 0.01 -1.66 -0.19 0.00 0.70 0.00 0.00 55.95 54.81 1s3a s SER 83 Cb -0.00 0.50 -0.08 0.00 -1.71 0.00 0.00 66.02 64.73 1s3a s SER 83 CO 0.01 -1.00 1.30 0.00 1.20 0.00 0.00 173.24 174.75 1s3a h ALA 84 N 2.23 -0.81 -0.46 5.45 0.00 -1.72 0.30 119.26 124.26 1s3a h ALA 84 Ca -0.28 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.54 1s3a h ALA 84 Cb 1.24 0.68 -0.02 0.00 0.00 0.00 0.00 17.79 19.69 1s3a h ALA 84 CO 0.42 -0.87 0.21 0.22 0.00 0.00 0.00 179.25 179.23 1s3a h ASP 85 N -0.42 0.61 0.14 0.00 3.58 -1.93 -1.75 116.42 116.64 1s3a h ASP 85 Ca -0.01 -0.14 0.02 0.00 0.42 0.00 0.00 57.03 57.33 1s3a h ASP 85 Cb 0.41 -0.16 -0.04 0.00 1.72 0.00 0.00 39.33 41.27 1s3a h ASP 85 CO -0.15 0.57 -0.33 -0.61 -2.88 0.00 0.00 179.24 175.85 1s3a h GLN 86 N 0.60 -0.54 -0.86 0.28 5.75 -1.95 -0.87 115.11 117.51 1s3a h GLN 86 Ca 0.16 0.04 0.03 0.00 -0.15 0.00 0.00 58.65 58.72 1s3a h GLN 86 Cb 0.13 0.12 -0.05 0.00 1.07 0.00 0.00 27.48 28.75 1s3a h GLN 86 CO -0.02 -0.36 0.56 -0.39 -2.65 0.00 0.00 178.83 175.97 1s3a h VAL 87 N -0.56 1.15 -0.42 2.39 -1.51 -0.04 0.47 116.25 117.72 1s3a h VAL 87 Ca 0.03 -0.37 -0.08 0.00 -1.23 0.00 0.00 66.70 65.04 1s3a h VAL 87 Cb 0.59 -0.04 -0.01 0.00 -2.13 0.00 0.00 31.29 29.69 1s3a h VAL 87 CO -0.18 0.20 -0.03 0.71 -1.23 0.00 0.00 177.57 177.03 1s3a h THR 88 N 1.09 1.27 0.10 7.19 1.35 -1.06 -0.05 112.91 122.80 1s3a h THR 88 Ca 0.34 -1.09 -0.28 0.00 -0.55 0.00 0.00 66.41 64.83 1s3a h THR 88 Cb -0.01 1.12 0.03 0.00 -1.73 0.00 0.00 68.15 67.56 1s3a h THR 88 CO -0.11 0.37 -1.16 -0.09 -0.25 0.00 0.00 175.52 174.28 1s3a h ARG 89 N 0.60 0.60 -0.23 4.72 2.43 -0.97 -1.59 114.38 119.95 1s3a h ARG 89 Ca 0.12 -0.78 0.04 0.00 -0.81 0.00 0.00 59.98 58.55 1s3a h ARG 89 Cb 0.54 0.26 -0.04 0.00 -0.42 0.00 0.00 29.97 30.30 1s3a h ARG 89 CO 0.03 1.35 -0.04 0.00 -1.51 0.00 0.00 179.97 179.80 1s3a h ALA 90 N 0.28 0.17 0.26 2.80 0.00 -0.00 0.81 119.26 123.59 1s3a h ALA 90 Ca -0.17 0.08 -0.00 0.00 0.00 0.00 0.00 54.91 54.82 1s3a h ALA 90 Cb 1.84 0.15 -0.03 0.00 0.00 0.00 0.00 17.79 19.75 1s3a h ALA 90 CO 0.22 -0.46 -0.44 -0.07 0.00 0.00 0.00 179.25 178.50 1s3a h LEU 91 N 0.03 -1.28 -0.85 0.00 4.07 -0.99 -1.27 115.31 115.01 1s3a h LEU 91 Ca 0.11 0.12 -0.05 0.00 0.08 0.00 0.00 57.88 58.15 1s3a h LEU 91 Cb 0.16 0.45 -0.03 0.00 1.08 0.00 0.00 40.66 42.32 1s3a h LEU 91 CO -0.22 -0.52 0.30 -0.08 -1.08 0.00 0.00 178.44 176.83 1s3a h GLU 92 N -0.75 1.14 0.27 1.13 4.22 -0.97 0.61 114.58 120.23 1s3a h GLU 92 Ca -0.03 -0.21 -0.01 0.00 0.08 0.00 0.00 59.36 59.20 1s3a h GLU 92 Cb 0.70 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.75 1s3a h GLU 92 CO -0.16 0.93 -0.29 -0.97 -2.18 0.00 0.00 179.01 176.34 1s3a h ASN 93 N 1.11 -0.81 -0.33 1.04 -0.73 -0.77 -1.43 115.58 113.66 1s3a h ASN 93 Ca 0.25 0.07 0.00 0.00 1.87 0.00 0.00 56.30 58.49 1s3a h ASN 93 Cb 0.22 0.27 -0.02 0.00 0.27 0.00 0.00 38.32 39.06 1s3a h ASN 93 CO -0.02 -0.38 0.21 -0.37 -0.37 0.00 0.00 177.43 176.51 1s3a h VAL 94 N -0.56 1.10 0.02 2.57 -1.51 -0.61 -1.50 116.25 115.76 1s3a h VAL 94 Ca -0.03 -0.21 -0.30 0.00 -1.23 0.00 0.00 66.70 64.93 1s3a h VAL 94 Cb 0.49 0.64 -0.04 0.00 -2.13 0.00 0.00 31.29 30.25 1s3a h VAL 94 CO -0.05 0.10 -1.69 0.17 -1.23 0.00 0.00 177.57 174.87 1s3a h LEU 95 N 0.44 0.07 0.00 4.19 8.10 -0.90 0.38 115.31 127.60 1s3a h LEU 95 Ca 0.12 -0.15 -0.10 0.00 0.11 0.00 0.00 57.88 57.86 1s3a h LEU 95 Cb -0.02 -0.02 -0.02 0.00 -0.44 0.00 0.00 40.66 40.16 1s3a h LEU 95 CO -0.02 1.13 -0.68 0.28 -4.11 0.00 0.00 178.44 175.04 1s3a h SER 96 N 0.01 0.00 0.00 0.17 0.02 -1.33 -3.39 113.55 109.03 1s3a h SER 96 Ca -0.28 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.67 1s3a h SER 96 Cb 2.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.54 1s3a h SER 96 CO 0.09 0.43 -0.42 1.23 -1.14 0.00 0.00 176.83 177.01 1s3a h GLY 97 N 3.63 0.00 0.00 -3.77 0.00 -1.27 -3.47 103.07 98.19 1s3a h GLY 97 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.29 1s3a h GLY 97 CO 0.05 0.00 -0.08 1.17 0.00 0.00 0.00 176.54 177.68 1s3a n LYS 98 N -4.60 0.04 0.00 4.80 0.00 0.11 -5.06 118.16 113.46 1s3a n LYS 98 Ca -0.06 0.02 0.00 0.00 0.00 0.00 0.00 58.31 58.27 1s3a n LYS 98 Cb 0.22 -0.54 0.00 0.00 0.00 0.00 0.00 35.03 34.71 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40