#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 1.94 -0.19 0.99 1.02 -1.24 -1.81 118.68 119.38 1s3a s LEU 16 Ca 0.00 -1.74 0.16 0.00 0.02 0.00 0.00 54.13 52.58 1s3a s LEU 16 Cb 0.00 0.07 -0.24 0.00 0.02 0.00 0.00 46.19 46.03 1s3a s LEU 16 CO 0.00 -1.00 0.09 0.54 0.02 0.00 0.00 176.35 176.00 1s3a n ARG 17 N -0.89 0.68 -3.68 1.70 1.74 0.27 -4.25 116.66 112.25 1s3a n ARG 17 Ca -0.03 0.02 -0.14 0.00 -0.77 0.00 0.00 57.85 56.93 1s3a n ARG 17 Cb 0.64 -1.54 -0.08 0.00 -1.02 0.00 0.00 32.46 30.46 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 0.69 -0.30 5.56 0.41 0.12 -4.84 118.70 117.85 1s3a s GLU 18 Ca -0.12 0.54 0.01 0.00 -0.41 0.00 0.00 54.97 54.99 1s3a s GLU 18 Cb 0.06 0.33 0.09 0.00 -1.78 0.00 0.00 34.13 32.83 1s3a s GLU 18 CO 0.81 -0.13 0.05 0.42 -0.49 0.00 0.00 175.26 175.92 1s3a s ILE 19 N -0.16 1.45 -0.41 -1.63 -1.09 -0.25 -1.03 121.20 118.08 1s3a s ILE 19 Ca -0.04 -1.63 -0.07 0.00 -2.23 0.00 0.00 60.65 56.68 1s3a s ILE 19 Cb -0.03 -2.00 0.09 0.00 -1.58 0.00 0.00 42.46 38.93 1s3a s ILE 19 CO 0.03 -0.51 0.23 -0.13 -1.23 0.00 0.00 174.94 173.33 1s3a s ARG 20 N 1.35 2.46 -0.21 2.79 0.52 0.12 -0.66 118.95 125.32 1s3a s ARG 20 Ca 0.06 -1.54 -0.29 0.00 -0.52 0.00 0.00 55.73 53.44 1s3a s ARG 20 Cb -0.18 -3.70 0.01 0.00 0.52 0.00 0.00 34.95 31.59 1s3a s ARG 20 CO -0.15 -0.97 1.05 0.96 0.02 0.00 0.00 175.30 176.22 1s3a s ILE 21 N 1.35 4.66 -0.29 1.52 -4.36 0.54 -0.87 121.20 123.74 1s3a s ILE 21 Ca 0.04 1.99 -0.18 0.00 -0.26 0.00 0.00 60.65 62.23 1s3a s ILE 21 Cb -0.23 -4.29 -0.02 0.00 1.25 0.00 0.00 42.46 39.18 1s3a s ILE 21 CO 0.00 -0.15 0.53 -1.00 0.24 0.00 0.00 174.94 174.56 1s3a s HIS 22 N 3.07 3.24 0.00 1.37 3.76 -0.17 0.68 115.29 127.23 1s3a s HIS 22 Ca 0.45 0.52 0.00 0.00 -0.15 0.00 0.00 55.06 55.89 1s3a s HIS 22 Cb -0.16 -2.81 0.00 0.00 1.11 0.00 0.00 32.58 30.72 1s3a s HIS 22 CO 0.08 -0.37 0.00 -0.11 -0.85 0.00 0.00 174.74 173.49 1s3a n LEU 23 N 5.65 0.00 -0.21 0.89 7.94 0.48 -2.04 117.00 129.70 1s3a n LEU 23 Ca -0.04 0.00 0.01 0.00 -1.11 0.00 0.00 56.01 54.88 1s3a n LEU 23 Cb 0.49 0.00 -0.01 0.00 0.53 0.00 0.00 43.42 44.44 1s3a n LEU 23 CO 0.42 0.00 -0.08 0.00 -1.11 0.00 0.00 177.39 176.62 1s3a n GLN 25 N -2.01 1.44 0.00 0.00 3.00 -1.26 -4.84 117.38 113.71 1s3a n GLN 25 Ca -0.01 -4.12 0.00 0.00 -0.01 0.00 0.00 57.00 52.86 1s3a n GLN 25 Cb 0.08 -2.08 0.00 0.00 0.00 0.00 0.00 30.24 28.24 1s3a n GLN 25 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.06 174.93 1s3a n ARG 26 N 2.04 0.00 -3.59 -1.09 0.00 -1.26 -5.10 116.66 107.66 1s3a n ARG 26 Ca 0.24 0.00 -0.24 0.00 -0.00 0.00 0.00 57.85 57.85 1s3a n ARG 26 Cb 0.40 -0.57 0.01 0.00 0.00 0.00 0.00 32.46 32.30 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 -3.30 4.81 0.00 6.15 0.01 -1.26 -4.95 113.70 115.17 1s3a s SER 27 Ca 0.00 -1.08 0.00 0.00 1.31 0.00 0.00 55.95 56.18 1s3a s SER 27 Cb 0.00 0.30 0.00 0.00 0.21 0.00 0.00 66.02 66.53 1s3a s SER 27 CO 0.00 -1.15 0.00 -2.65 0.41 0.00 0.00 173.24 169.85 1s3a n PRO 28 N -1.90 0.00 0.00 12.44 -0.02 -1.26 -4.76 135.00 139.50 1s3a n PRO 28 Ca 0.04 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.52 1s3a n PRO 28 Cb 0.63 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.11 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 0.00 0.06 2.91 -1.23 0.00 -1.26 -5.04 105.19 100.63 1s3a n GLY 29 Ca 0.00 -1.55 -0.09 0.00 0.00 0.00 0.00 46.02 44.38 1s3a n GLY 29 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1s3a s SER 30 N -1.28 0.36 -0.22 1.61 0.01 -1.26 -4.69 113.70 108.23 1s3a s SER 30 Ca 0.00 -0.15 -0.11 0.00 1.31 0.00 0.00 55.95 57.00 1s3a s SER 30 Cb 0.00 1.10 -0.19 0.00 0.21 0.00 0.00 66.02 67.15 1s3a s SER 30 CO 0.00 -0.33 0.01 0.00 0.41 0.00 0.00 173.24 173.32 1s3a n GLN 31 N 5.36 0.64 -0.21 12.44 10.64 -1.26 -1.55 117.38 143.43 1s3a n GLN 31 Ca -0.01 0.32 -0.03 0.00 -1.83 0.00 0.00 57.00 55.45 1s3a n GLN 31 Cb 0.49 -1.62 0.08 0.00 -0.86 0.00 0.00 30.24 28.33 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 0.18 0.90 0.43 2.61 0.00 -1.74 -0.57 103.07 104.88 1s3a h GLY 32 Ca -0.51 -0.25 -0.01 0.00 0.00 0.00 0.00 47.33 46.56 1s3a h GLY 32 CO -0.17 0.18 -0.07 -0.39 0.00 0.00 0.00 176.54 176.09 1s3a h VAL 33 N 0.68 0.98 -0.97 4.60 -1.51 -1.86 -1.87 116.25 116.30 1s3a h VAL 33 Ca 0.27 -1.09 0.15 0.00 -1.23 0.00 0.00 66.70 64.79 1s3a h VAL 33 Cb 0.12 1.60 -0.15 0.00 -2.13 0.00 0.00 31.29 30.72 1s3a h VAL 33 CO -0.15 0.24 -0.40 -0.09 -1.23 0.00 0.00 177.57 175.93 1s3a h ARG 34 N -0.76 -0.01 -0.38 5.19 2.43 -0.89 1.21 114.38 121.16 1s3a h ARG 34 Ca -0.02 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.13 1s3a h ARG 34 Cb 0.53 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.07 1s3a h ARG 34 CO 0.03 -0.01 0.17 -0.44 -1.51 0.00 0.00 179.97 178.21 1s3a h ASP 35 N -0.01 0.51 0.06 -3.80 3.32 -1.18 0.36 116.42 115.67 1s3a h ASP 35 Ca 0.33 -0.14 0.02 0.00 0.02 0.00 0.00 57.03 57.25 1s3a h ASP 35 Cb 0.58 -0.13 -0.03 0.00 0.22 0.00 0.00 39.33 39.97 1s3a h ASP 35 CO -0.97 0.51 -0.18 0.15 -1.72 0.00 0.00 179.24 177.04 1s3a h PHE 36 N 0.48 -0.48 -0.62 4.55 3.04 0.44 0.32 116.94 124.66 1s3a h PHE 36 Ca 0.13 0.01 0.03 0.00 3.98 0.00 0.00 57.97 62.12 1s3a h PHE 36 Cb 0.15 0.20 -0.03 0.00 2.56 0.00 0.00 35.95 38.83 1s3a h PHE 36 CO -0.01 -0.27 0.41 0.82 -2.02 0.00 0.00 178.31 177.25 1s3a h ILE 37 N -0.33 1.09 0.00 1.41 1.08 0.18 0.88 117.51 121.82 1s3a h ILE 37 Ca 0.04 -0.26 -0.06 0.00 -0.39 0.00 0.00 64.86 64.20 1s3a h ILE 37 Cb 0.37 0.28 -0.01 0.00 -3.07 0.00 0.00 36.82 34.39 1s3a h ILE 37 CO -0.13 0.14 -0.97 1.21 -0.69 0.00 0.00 178.15 177.71 1s3a n GLU 38 N -4.46 0.40 0.07 2.37 2.13 0.12 -3.89 120.64 117.38 1s3a n GLU 38 Ca 0.07 0.16 -0.11 0.00 0.66 0.00 0.00 57.16 57.95 1s3a n GLU 38 Cb 0.12 -1.20 -0.13 0.00 0.27 0.00 0.00 31.44 30.50 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 -0.74 0.11 0.00 5.31 1.79 -0.57 -3.37 116.57 119.10 1s3a h LYS 39 Ca -0.08 -0.20 -0.05 0.00 -2.18 0.00 0.00 60.65 58.14 1s3a h LYS 39 Cb 0.86 0.07 -0.01 0.00 -1.58 0.00 0.00 32.23 31.57 1s3a h LYS 39 CO -0.05 1.07 -1.59 -2.13 -1.08 0.00 0.00 179.45 175.66 1s3a n ARG 40 N -3.41 0.86 -0.19 3.15 3.00 -0.35 -4.79 116.66 114.93 1s3a n ARG 40 Ca -0.05 -0.08 -0.05 0.00 -0.00 0.00 0.00 57.85 57.67 1s3a n ARG 40 Cb 0.98 -1.28 -0.04 0.00 0.00 0.00 0.00 32.46 32.12 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 -2.04 -0.20 0.04 -0.14 9.36 0.29 0.12 117.16 124.60 1s3a n TYR 41 Ca -0.06 0.56 -0.03 0.00 3.32 0.00 0.00 57.90 61.69 1s3a n TYR 41 Cb 0.46 -0.48 0.22 0.00 -0.63 0.00 0.00 39.34 38.91 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 1.27 0.00 2.97 3.04 -1.87 0.10 116.25 121.75 1s3a h VAL 42 Ca 0.07 -1.28 -0.09 0.00 -1.01 0.00 0.00 66.70 64.39 1s3a h VAL 42 Cb 0.18 1.41 -0.01 0.00 -2.01 0.00 0.00 31.29 30.86 1s3a h VAL 42 CO -0.42 0.40 -0.44 -0.33 -1.01 0.00 0.00 177.57 175.77 1s3a h GLU 43 N 0.36 0.00 -0.06 4.17 4.39 -0.88 -0.38 114.58 122.17 1s3a h GLU 43 Ca 0.05 0.00 -0.05 0.00 0.34 0.00 0.00 59.36 59.70 1s3a h GLU 43 Cb 0.67 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.32 1s3a h GLU 43 CO 0.05 0.44 -0.14 1.25 -1.16 0.00 0.00 179.01 179.45 1s3a h LEU 44 N 0.00 0.23 -1.15 1.33 5.85 0.21 0.38 115.31 122.17 1s3a h LEU 44 Ca -0.00 -0.58 -0.08 0.00 0.84 0.00 0.00 57.88 58.05 1s3a h LEU 44 Cb 0.97 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.92 1s3a h LEU 44 CO 0.06 0.77 -0.25 0.50 -0.34 0.00 0.00 178.44 179.19 1s3a h LYS 45 N -0.30 0.29 0.00 1.25 3.64 -0.72 -1.60 116.57 119.12 1s3a h LYS 45 Ca -0.00 -0.10 -0.16 0.00 -1.27 0.00 0.00 60.65 59.12 1s3a h LYS 45 Cb 0.74 -0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.51 1s3a h LYS 45 CO 0.03 0.52 -1.02 1.57 -2.27 0.00 0.00 179.45 178.28 1s3a h LYS 46 N 0.26 0.00 0.17 1.90 2.10 -0.98 -3.35 116.57 116.67 1s3a h LYS 46 Ca 0.04 0.00 -0.31 0.00 -2.00 0.00 0.00 60.65 58.38 1s3a h LYS 46 Cb 0.58 0.00 0.03 0.00 -0.90 0.00 0.00 32.23 31.95 1s3a h LYS 46 CO 0.04 0.50 -1.34 0.00 -2.00 0.00 0.00 179.45 176.65 1s3a h ALA 47 N 1.35 -0.06 -2.99 0.07 0.00 0.29 -3.38 119.26 114.54 1s3a h ALA 47 Ca -0.09 -0.81 -0.62 0.00 0.00 0.00 0.00 54.91 53.40 1s3a h ALA 47 Cb 1.57 0.13 -0.41 0.00 0.00 0.00 0.00 17.79 19.08 1s3a h ALA 47 CO 0.07 0.70 -0.65 -0.80 0.00 0.00 0.00 179.25 178.57 1s3a s ASN 48 N -7.48 4.16 0.23 0.00 -0.87 -0.65 -4.91 114.94 105.41 1s3a s ASN 48 Ca -0.09 -3.57 0.02 0.00 -1.57 0.00 0.00 52.86 47.65 1s3a s ASN 48 Cb 0.05 -1.41 0.22 0.00 -0.02 0.00 0.00 41.25 40.10 1s3a s ASN 48 CO 0.94 -0.12 1.56 1.55 -2.57 0.00 0.00 177.10 178.45 1s3a h PRO 49 N 5.64 0.37 -1.00 -0.60 0.13 -1.75 -2.75 132.00 132.04 1s3a h PRO 49 Ca 0.13 -0.23 -0.00 0.00 -0.87 0.00 0.00 66.00 65.03 1s3a h PRO 49 Cb 0.80 0.03 -0.00 0.00 0.13 0.00 0.00 31.00 31.96 1s3a h PRO 49 CO 0.64 0.83 0.00 -3.47 -0.23 0.00 0.00 178.00 175.77 1s3a n ASP 50 N -3.93 1.68 -3.81 1.44 2.03 -1.26 -4.51 116.55 108.18 1s3a n ASP 50 Ca -0.03 -2.02 -0.29 0.00 0.52 0.00 0.00 54.79 52.98 1s3a n ASP 50 Cb 0.59 -0.50 -0.16 0.00 -0.72 0.00 0.00 41.12 40.33 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 -0.04 2.08 -0.05 -2.67 0.20 -1.04 -0.38 118.68 116.78 1s3a s LEU 51 Ca 0.01 -1.22 -0.33 0.00 0.69 0.00 0.00 54.13 53.28 1s3a s LEU 51 Cb 0.01 -0.91 -0.11 0.00 -0.43 0.00 0.00 46.19 44.75 1s3a s LEU 51 CO 0.00 -0.32 1.89 -2.65 -0.29 0.00 0.00 176.35 174.99 1s3a n PRO 52 N 4.83 2.33 -3.57 0.98 -0.02 -1.26 -4.93 135.00 133.37 1s3a n PRO 52 Ca -0.08 0.85 -0.41 0.00 -2.02 0.00 0.00 63.50 61.85 1s3a n PRO 52 Cb 0.44 -2.72 -0.08 0.00 -0.02 0.00 0.00 33.50 31.13 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 4.04 4.27 -0.21 4.25 -1.09 -1.26 -1.09 121.20 130.10 1s3a s ILE 53 Ca 0.91 -2.15 0.01 0.00 -2.23 0.00 0.00 60.65 57.20 1s3a s ILE 53 Cb -0.64 -3.78 0.04 0.00 -1.58 0.00 0.00 42.46 36.51 1s3a s ILE 53 CO 0.49 -0.83 -0.13 -0.76 -1.23 0.00 0.00 174.94 172.48 1s3a s LEU 54 N 0.87 2.57 -0.28 2.97 2.01 0.17 -5.02 118.68 121.96 1s3a s LEU 54 Ca 0.10 -0.97 -0.23 0.00 0.01 0.00 0.00 54.13 53.04 1s3a s LEU 54 Cb -0.22 -1.38 -0.01 0.00 0.01 0.00 0.00 46.19 44.59 1s3a s LEU 54 CO -0.03 -0.12 0.75 -0.51 1.01 0.00 0.00 176.35 177.45 1s3a s ILE 55 N 1.29 4.86 0.41 -0.59 1.10 -1.26 -0.34 121.20 126.66 1s3a s ILE 55 Ca -0.02 1.22 0.05 0.00 -0.51 0.00 0.00 60.65 61.39 1s3a s ILE 55 Cb -0.16 -4.08 -0.06 0.00 0.15 0.00 0.00 42.46 38.31 1s3a s ILE 55 CO -0.08 -0.14 0.03 -0.13 -2.11 0.00 0.00 174.94 172.51 1s3a s ARG 56 N 2.80 1.93 0.63 3.50 1.81 0.21 -4.91 118.95 124.92 1s3a s ARG 56 Ca 0.31 -2.13 -0.05 0.00 -1.72 0.00 0.00 55.73 52.14 1s3a s ARG 56 Cb -0.15 -1.32 0.03 0.00 -0.45 0.00 0.00 34.95 33.07 1s3a s ARG 56 CO 0.10 -0.19 0.93 -2.00 -0.68 0.00 0.00 175.30 173.46 1s3a s GLU 57 N -3.79 2.58 0.07 3.54 2.12 -1.26 -0.39 118.70 121.57 1s3a s GLU 57 Ca 0.28 -0.21 -0.25 0.00 0.36 0.00 0.00 54.97 55.15 1s3a s GLU 57 Cb 0.07 -2.26 -0.06 0.00 0.26 0.00 0.00 34.13 32.14 1s3a s GLU 57 CO 0.14 -0.91 0.78 0.00 -0.54 0.00 0.00 175.26 174.73 1s3a n SER 59 N 2.63 1.03 -4.04 0.00 3.41 -1.26 -5.02 113.62 110.37 1s3a n SER 59 Ca -0.03 -1.48 -0.11 0.00 -0.26 0.00 0.00 58.87 57.00 1s3a n SER 59 Cb 0.50 0.00 -0.07 0.00 -0.26 0.00 0.00 64.21 64.38 1s3a n SER 59 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1s3a s ASP 60 N -0.48 0.06 0.10 4.04 -1.08 -1.26 -5.08 116.67 112.97 1s3a s ASP 60 Ca 0.00 -1.14 -0.19 0.00 -0.52 0.00 0.00 52.55 50.70 1s3a s ASP 60 Cb 0.00 0.51 -0.04 0.00 -1.46 0.00 0.00 42.92 41.93 1s3a s ASP 60 CO 0.00 -1.03 1.29 0.52 0.52 0.00 0.00 175.17 176.47 1s3a n VAL 61 N -0.35 -0.42 0.00 1.11 0.31 -1.26 -4.87 118.33 112.85 1s3a n VAL 61 Ca 0.00 2.01 0.00 0.00 -0.01 0.00 0.00 64.34 66.34 1s3a n VAL 61 Cb 0.63 -2.53 0.00 0.00 -0.91 0.00 0.00 33.84 31.03 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 -4.39 0.00 -3.50 5.55 1.13 -1.26 -4.21 117.38 110.70 1s3a n GLN 62 Ca 0.01 0.00 -0.40 0.00 -1.94 0.00 0.00 57.00 54.67 1s3a n GLN 62 Cb 0.16 0.00 -0.04 0.00 0.11 0.00 0.00 30.24 30.47 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 3.64 -0.12 -1.09 0.04 -1.26 -4.09 135.00 132.12 1s3a s PRO 63 Ca 0.00 -3.16 -0.05 0.00 0.04 0.00 0.00 61.00 57.83 1s3a s PRO 63 Cb 0.00 -4.22 -0.04 0.00 0.04 0.00 0.00 34.50 30.28 1s3a s PRO 63 CO 0.00 -1.25 0.07 0.15 0.04 0.00 0.00 177.00 176.01 1s3a s LYS 64 N -1.15 3.38 -0.54 4.56 3.01 -0.87 -0.25 119.74 127.88 1s3a s LYS 64 Ca 0.28 -0.28 -0.16 0.00 -1.01 0.00 0.00 55.97 54.79 1s3a s LYS 64 Cb -0.09 -3.05 0.12 0.00 -1.01 0.00 0.00 37.83 33.81 1s3a s LYS 64 CO -0.10 0.64 0.51 -1.17 0.51 0.00 0.00 175.35 175.75 1s3a s LEU 65 N -0.68 6.09 -0.47 3.17 2.96 0.13 -1.00 118.68 128.89 1s3a s LEU 65 Ca 0.12 -1.73 -0.26 0.00 -0.22 0.00 0.00 54.13 52.04 1s3a s LEU 65 Cb -0.12 -2.22 0.03 0.00 0.50 0.00 0.00 46.19 44.38 1s3a s LEU 65 CO 0.02 -0.87 0.93 0.86 -1.32 0.00 0.00 176.35 175.98 1s3a s TRP 66 N 1.69 2.91 -0.07 5.38 -0.11 -0.05 -0.50 118.94 128.20 1s3a s TRP 66 Ca 0.04 0.38 0.00 0.00 1.22 0.00 0.00 56.10 57.74 1s3a s TRP 66 Cb -0.29 -3.99 -0.03 0.00 -1.50 0.00 0.00 33.47 27.65 1s3a s TRP 66 CO 0.03 -1.12 -0.05 0.00 -4.62 0.00 0.00 176.95 171.20 1s3a s ALA 67 N 3.79 3.07 -0.33 5.86 0.00 0.32 0.11 121.76 134.58 1s3a s ALA 67 Ca 0.37 -0.88 0.02 0.00 0.00 0.00 0.00 51.96 51.47 1s3a s ALA 67 Cb -0.10 -1.29 0.15 0.00 0.00 0.00 0.00 23.12 21.88 1s3a s ALA 67 CO 0.26 0.58 0.35 0.50 0.00 0.00 0.00 175.76 177.45 1s3a s ARG 68 N -0.89 0.49 0.69 0.00 6.06 -0.20 -0.12 118.95 124.97 1s3a s ARG 68 Ca 0.13 -0.45 -0.11 0.00 -2.50 0.00 0.00 55.73 52.80 1s3a s ARG 68 Cb -0.11 -0.64 0.00 0.00 0.06 0.00 0.00 34.95 34.26 1s3a s ARG 68 CO 0.02 -1.11 1.08 0.71 -2.50 0.00 0.00 175.30 173.50 1s3a s TYR 69 N 1.95 3.36 -2.39 5.12 1.51 0.06 0.96 117.35 127.92 1s3a s TYR 69 Ca 0.13 1.13 0.22 0.00 -1.01 0.00 0.00 57.07 57.54 1s3a s TYR 69 Cb -0.14 -2.97 0.62 0.00 -0.11 0.00 0.00 41.96 39.36 1s3a s TYR 69 CO -0.19 -1.10 1.49 0.00 -1.11 0.00 0.00 175.55 174.65 1s3a n ALA 70 N -2.97 2.49 0.21 3.71 0.00 -0.75 -1.48 120.51 121.71 1s3a n ALA 70 Ca 0.07 -0.68 0.10 0.00 0.00 0.00 0.00 53.44 52.93 1s3a n ALA 70 Cb 0.56 -1.01 0.32 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 3.05 0.00 0.00 0.00 0.04 -1.81 -3.48 116.94 114.75 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 0.67 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.82 1s3a h PHE 71 CO 0.14 0.19 0.00 0.41 -0.60 0.00 0.00 178.31 178.45 1s3a n GLY 72 N 0.64 0.82 3.77 -1.45 0.00 -0.55 -5.10 105.19 103.32 1s3a n GLY 72 Ca 0.02 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.45 1.21 0.31 1.61 -0.21 -1.25 -4.74 119.66 116.13 1s3a s GLN 73 Ca 0.00 0.39 0.05 0.00 0.02 0.00 0.00 55.36 55.82 1s3a s GLN 73 Cb 0.00 -1.84 -0.06 0.00 1.00 0.00 0.00 33.01 32.11 1s3a s GLN 73 CO 0.00 -2.17 -0.00 -1.83 -2.12 0.00 0.00 175.29 169.17 1s3a s GLU 74 N -5.21 1.61 -0.29 2.91 1.03 -1.26 -0.76 118.70 116.73 1s3a s GLU 74 Ca 0.63 -1.86 -0.22 0.00 0.03 0.00 0.00 54.97 53.56 1s3a s GLU 74 Cb -0.15 -1.04 0.13 0.00 -0.80 0.00 0.00 34.13 32.27 1s3a s GLU 74 CO 0.54 -0.07 1.03 0.99 -1.33 0.00 0.00 175.26 176.42 1s3a s THR 75 N -3.13 0.00 -0.36 1.83 2.01 0.83 -4.91 115.64 111.92 1s3a s THR 75 Ca 0.33 0.00 0.02 0.00 0.31 0.00 0.00 61.69 62.34 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 0.14 0.00 0.32 0.54 -0.69 0.00 0.00 174.62 174.92 1s3a s ASN 76 N 0.61 1.77 -0.16 3.53 2.20 -1.09 0.12 114.94 121.92 1s3a s ASN 76 Ca -0.01 -1.68 -0.12 0.00 -0.94 0.00 0.00 52.86 50.11 1s3a s ASN 76 Cb -0.05 0.26 0.05 0.00 -2.00 0.00 0.00 41.25 39.52 1s3a s ASN 76 CO -0.10 -0.29 0.41 0.54 -2.94 0.00 0.00 177.10 174.73 1s3a s VAL 77 N 1.42 -0.01 -0.43 3.54 0.11 0.34 -4.71 120.40 120.67 1s3a s VAL 77 Ca 0.16 0.04 -0.38 0.00 -2.93 0.00 0.00 61.98 58.87 1s3a s VAL 77 Cb -0.17 -0.59 -0.15 0.00 -1.53 0.00 0.00 36.38 33.94 1s3a s VAL 77 CO -0.05 0.01 2.19 -2.65 -3.33 0.00 0.00 175.10 171.27 1s3a n PRO 78 N 3.40 0.61 -0.36 1.54 -0.02 -1.17 0.21 135.00 139.21 1s3a n PRO 78 Ca -0.17 0.16 0.08 0.00 -2.02 0.00 0.00 63.50 61.55 1s3a n PRO 78 Cb 0.56 -2.07 0.23 0.00 -0.02 0.00 0.00 33.50 32.21 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 9.05 3.57 0.08 2.45 -0.00 0.65 -4.75 117.00 128.05 1s3a n LEU 79 Ca 0.47 -2.91 0.08 0.00 -0.00 0.00 0.00 56.01 53.66 1s3a n LEU 79 Cb 0.12 -0.49 0.36 0.00 -0.00 0.00 0.00 43.42 43.41 1s3a n LEU 79 CO 0.81 0.68 0.74 -3.20 -0.00 0.00 0.00 177.39 176.42 1s3a n ASN 80 N -0.52 0.32 -0.91 1.45 5.15 -1.26 -2.13 115.26 117.36 1s3a n ASN 80 Ca 0.19 0.61 0.04 0.00 -0.60 0.00 0.00 54.58 54.82 1s3a n ASN 80 Cb 0.80 -0.67 0.16 0.00 -0.53 0.00 0.00 39.78 39.55 1s3a n ASN 80 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1s3a n ASN 81 N -1.89 2.55 -4.58 1.20 3.02 -1.26 -4.29 115.26 110.00 1s3a n ASN 81 Ca 0.01 -2.25 -0.28 0.00 -0.03 0.00 0.00 54.58 52.02 1s3a n ASN 81 Cb 0.11 -0.45 -0.10 0.00 -0.61 0.00 0.00 39.78 38.74 1s3a n ASN 81 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 1s3a s PHE 82 N -1.69 2.13 0.51 3.10 0.08 -0.91 -5.11 117.98 116.10 1s3a s PHE 82 Ca 0.23 -0.88 0.05 0.00 0.12 0.00 0.00 56.93 56.45 1s3a s PHE 82 Cb 0.15 -1.57 0.01 0.00 -0.57 0.00 0.00 43.02 41.04 1s3a s PHE 82 CO 0.10 0.22 0.29 -1.12 -0.10 0.00 0.00 175.22 174.61 1s3a s SER 83 N -3.72 4.53 0.17 1.36 0.01 -1.26 -3.50 113.70 111.29 1s3a s SER 83 Ca 0.24 -1.26 -0.25 0.00 1.31 0.00 0.00 55.95 55.99 1s3a s SER 83 Cb 0.06 0.23 0.05 0.00 0.21 0.00 0.00 66.02 66.57 1s3a s SER 83 CO 0.12 -0.94 1.57 0.00 0.41 0.00 0.00 173.24 174.41 1s3a h ALA 84 N 0.99 -0.28 -0.64 1.44 0.00 -1.83 0.40 119.26 119.34 1s3a h ALA 84 Ca -0.39 0.11 -0.04 0.00 0.00 0.00 0.00 54.91 54.59 1s3a h ALA 84 Cb 1.29 0.91 -0.03 0.00 0.00 0.00 0.00 17.79 19.96 1s3a h ALA 84 CO 0.62 -0.80 0.24 -0.44 0.00 0.00 0.00 179.25 178.87 1s3a h ASP 85 N -0.23 0.90 -0.05 0.00 3.32 -1.95 -1.81 116.42 116.59 1s3a h ASP 85 Ca 0.18 -0.18 -0.01 0.00 0.02 0.00 0.00 57.03 57.04 1s3a h ASP 85 Cb 0.56 -0.23 -0.00 0.00 0.22 0.00 0.00 39.33 39.88 1s3a h ASP 85 CO -0.66 0.84 0.01 1.56 -1.72 0.00 0.00 179.24 179.27 1s3a h GLN 86 N 0.90 0.09 -0.47 3.56 1.08 -1.68 -0.72 115.11 117.87 1s3a h GLN 86 Ca 0.21 -0.02 -0.02 0.00 -1.45 0.00 0.00 58.65 57.37 1s3a h GLN 86 Cb 0.23 -0.01 -0.02 0.00 -0.05 0.00 0.00 27.48 27.63 1s3a h GLN 86 CO -0.01 0.30 0.23 -0.39 -0.95 0.00 0.00 178.83 178.00 1s3a h VAL 87 N -0.14 1.18 -0.66 -0.54 -1.51 -0.17 0.29 116.25 114.70 1s3a h VAL 87 Ca 0.02 -0.51 -0.05 0.00 -1.23 0.00 0.00 66.70 64.93 1s3a h VAL 87 Cb 0.25 0.66 -0.03 0.00 -2.13 0.00 0.00 31.29 30.04 1s3a h VAL 87 CO 0.00 0.20 0.23 0.71 -1.23 0.00 0.00 177.57 177.48 1s3a h THR 88 N 0.61 1.25 0.19 7.19 1.35 -1.16 0.29 112.91 122.64 1s3a h THR 88 Ca 0.16 -0.83 -0.25 0.00 -0.55 0.00 0.00 66.41 64.94 1s3a h THR 88 Cb 0.11 0.54 0.03 0.00 -1.73 0.00 0.00 68.15 67.09 1s3a h THR 88 CO -0.02 0.32 -1.10 -0.09 -0.25 0.00 0.00 175.52 174.38 1s3a h ARG 89 N 0.95 0.41 -0.31 4.72 2.43 -1.03 -1.64 114.38 119.92 1s3a h ARG 89 Ca 0.22 -0.69 -0.06 0.00 -0.81 0.00 0.00 59.98 58.64 1s3a h ARG 89 Cb 0.27 0.26 -0.02 0.00 -0.42 0.00 0.00 29.97 30.06 1s3a h ARG 89 CO -0.01 1.33 -0.06 0.00 -1.51 0.00 0.00 179.97 179.72 1s3a h ALA 90 N 0.11 1.33 0.34 2.80 0.00 -0.36 0.15 119.26 123.63 1s3a h ALA 90 Ca -0.19 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.49 1s3a h ALA 90 Cb 1.87 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 19.50 1s3a h ALA 90 CO 0.21 0.45 -0.38 -0.07 0.00 0.00 0.00 179.25 179.46 1s3a h LEU 91 N 0.47 -1.05 -0.51 0.00 4.07 -0.36 0.16 115.31 118.08 1s3a h LEU 91 Ca 0.09 0.09 0.09 0.00 0.08 0.00 0.00 57.88 58.24 1s3a h LEU 91 Cb 0.40 0.36 -0.07 0.00 1.08 0.00 0.00 40.66 42.43 1s3a h LEU 91 CO 0.02 -0.52 0.11 -0.08 -1.08 0.00 0.00 178.44 176.89 1s3a h GLU 92 N -0.76 0.24 0.14 1.13 4.57 -0.57 0.59 114.58 119.92 1s3a h GLU 92 Ca -0.02 -0.01 0.01 0.00 -1.18 0.00 0.00 59.36 58.15 1s3a h GLU 92 Cb 0.70 -0.06 -0.03 0.00 -0.16 0.00 0.00 28.75 29.20 1s3a h GLU 92 CO -0.09 0.16 -0.39 -0.91 -1.18 0.00 0.00 179.01 176.60 1s3a h ASN 93 N 0.25 -1.16 -0.76 1.04 2.35 -0.50 -0.95 115.58 115.85 1s3a h ASN 93 Ca 0.26 0.12 -0.02 0.00 -0.55 0.00 0.00 56.30 56.10 1s3a h ASN 93 Cb 0.34 0.42 -0.04 0.00 0.05 0.00 0.00 38.32 39.10 1s3a h ASN 93 CO -0.33 -0.43 0.39 -0.37 -1.65 0.00 0.00 177.43 175.04 1s3a h VAL 94 N -0.59 1.24 0.00 2.81 -1.51 0.23 -0.79 116.25 117.63 1s3a h VAL 94 Ca -0.01 -0.65 0.00 0.00 -1.23 0.00 0.00 66.70 64.81 1s3a h VAL 94 Cb 0.58 0.26 0.00 0.00 -2.13 0.00 0.00 31.29 30.00 1s3a h VAL 94 CO -0.19 0.28 -0.85 0.00 -1.23 0.00 0.00 177.57 175.58 1s3a n LEU 95 N -4.40 0.68 -0.00 4.19 -0.00 0.20 -0.14 117.00 117.52 1s3a n LEU 95 Ca 0.07 -0.15 0.03 0.00 -0.00 0.00 0.00 56.01 55.96 1s3a n LEU 95 Cb 0.12 -0.12 -0.04 0.00 -0.00 0.00 0.00 43.42 43.38 1s3a n LEU 95 CO 0.39 0.13 -0.11 -1.20 -0.00 0.00 0.00 177.39 176.60 1s3a n SER 96 N -1.68 0.82 0.00 1.45 7.64 -0.37 -0.36 113.62 121.12 1s3a n SER 96 Ca 0.04 -0.56 0.00 0.00 1.01 0.00 0.00 58.87 59.36 1s3a n SER 96 Cb 0.37 1.05 0.00 0.00 -1.01 0.00 0.00 64.21 64.63 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 1.32 1.00 0.04 0.23 0.00 -0.41 -4.79 105.19 102.59 1s3a n GLY 97 Ca 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.99 1s3a n GLY 97 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1s3a n LYS 98 N 0.00 0.27 0.00 1.61 4.76 0.80 -4.94 118.16 120.66 1s3a n LYS 98 Ca 0.00 0.13 0.12 0.00 -2.87 0.00 0.00 58.31 55.70 1s3a n LYS 98 Cb 0.13 -1.00 0.19 0.00 -1.84 0.00 0.00 35.03 32.52 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03