#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 0.02 0.00 0.99 0.05 -1.16 -4.27 118.68 114.31 1s3a s LEU 16 Ca 0.00 -1.05 0.13 0.00 0.05 0.00 0.00 54.13 53.26 1s3a s LEU 16 Cb 0.00 2.66 -0.05 0.00 -2.05 0.00 0.00 46.19 46.75 1s3a s LEU 16 CO 0.00 -1.53 0.69 0.54 -0.55 0.00 0.00 176.35 175.50 1s3a n ARG 17 N -0.58 2.16 -3.66 1.48 1.74 -0.72 -4.61 116.66 112.47 1s3a n ARG 17 Ca -0.07 -0.47 -0.06 0.00 -0.77 0.00 0.00 57.85 56.48 1s3a n ARG 17 Cb 0.60 -1.17 -0.07 0.00 -1.02 0.00 0.00 32.46 30.80 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 -1.87 0.50 -0.20 5.56 2.12 0.83 -4.77 118.70 120.87 1s3a s GLU 18 Ca 0.09 1.19 0.01 0.00 0.36 0.00 0.00 54.97 56.62 1s3a s GLU 18 Cb 0.11 0.44 0.04 0.00 0.26 0.00 0.00 34.13 34.97 1s3a s GLU 18 CO 0.41 -0.20 -0.12 0.42 -0.54 0.00 0.00 175.26 175.23 1s3a s ILE 19 N 2.36 1.74 -0.24 -3.70 -1.09 -0.31 -0.83 121.20 119.13 1s3a s ILE 19 Ca -0.06 -1.01 -0.03 0.00 -2.23 0.00 0.00 60.65 57.32 1s3a s ILE 19 Cb -0.10 -1.76 0.01 0.00 -1.58 0.00 0.00 42.46 39.03 1s3a s ILE 19 CO -0.16 0.23 -0.04 -0.13 -1.23 0.00 0.00 174.94 173.61 1s3a s ARG 20 N 1.37 3.13 -0.12 2.79 0.52 0.72 -1.19 118.95 126.16 1s3a s ARG 20 Ca -0.00 -0.79 -0.14 0.00 -0.52 0.00 0.00 55.73 54.28 1s3a s ARG 20 Cb -0.16 -3.02 -0.05 0.00 0.52 0.00 0.00 34.95 32.25 1s3a s ARG 20 CO -0.09 -0.30 0.32 0.42 0.02 0.00 0.00 175.30 175.67 1s3a s ILE 21 N 1.42 5.26 -0.29 1.52 1.01 0.23 -0.53 121.20 129.81 1s3a s ILE 21 Ca 0.03 0.61 -0.17 0.00 0.00 0.00 0.00 60.65 61.12 1s3a s ILE 21 Cb -0.15 -3.64 -0.02 0.00 0.01 0.00 0.00 42.46 38.65 1s3a s ILE 21 CO -0.04 0.44 0.47 -1.00 0.00 0.00 0.00 174.94 174.82 1s3a s HIS 22 N 0.04 3.23 0.00 3.97 3.76 -0.53 0.59 115.29 126.34 1s3a s HIS 22 Ca 0.19 0.41 0.00 0.00 -0.15 0.00 0.00 55.06 55.50 1s3a s HIS 22 Cb -0.14 -2.75 0.00 0.00 1.11 0.00 0.00 32.58 30.80 1s3a s HIS 22 CO 0.06 -0.36 0.00 -0.11 -0.85 0.00 0.00 174.74 173.48 1s3a n LEU 23 N 5.55 0.00 -1.42 0.89 7.94 0.13 -3.83 117.00 126.25 1s3a n LEU 23 Ca -0.06 0.00 0.18 0.00 -1.11 0.00 0.00 56.01 55.03 1s3a n LEU 23 Cb 0.50 0.00 -0.07 0.00 0.53 0.00 0.00 43.42 44.38 1s3a n LEU 23 CO 0.41 0.00 -0.47 0.00 -1.11 0.00 0.00 177.39 176.22 1s3a n GLN 25 N -4.29 0.95 0.00 0.00 6.02 -1.26 -4.95 117.38 113.85 1s3a n GLN 25 Ca -0.04 -3.39 0.00 0.00 -0.01 0.00 0.00 57.00 53.56 1s3a n GLN 25 Cb 0.66 -1.46 0.00 0.00 1.02 0.00 0.00 30.24 30.47 1s3a n GLN 25 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 177.06 173.92 1s3a n ARG 26 N 0.96 0.00 -1.84 -1.09 0.63 -1.26 -5.13 116.66 108.92 1s3a n ARG 26 Ca 0.23 0.00 -0.16 0.00 -0.92 0.00 0.00 57.85 57.01 1s3a n ARG 26 Cb 0.56 0.00 0.08 0.00 0.45 0.00 0.00 32.46 33.56 1s3a n ARG 26 CO 0.00 0.00 0.00 0.43 -2.51 0.00 0.00 177.63 175.55 1s3a n SER 27 N -2.05 0.82 -0.15 6.15 7.64 -1.26 -4.96 113.62 119.80 1s3a n SER 27 Ca 0.00 -1.71 -0.01 0.00 1.01 0.00 0.00 58.87 58.16 1s3a n SER 27 Cb 0.00 -0.45 0.01 0.00 -1.01 0.00 0.00 64.21 62.76 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 -2.27 -0.10 0.00 1.43 -0.02 -1.21 -4.87 135.00 127.95 1s3a n PRO 28 Ca 0.11 0.58 0.00 0.00 -2.02 0.00 0.00 63.50 62.17 1s3a n PRO 28 Cb 0.39 -0.86 0.00 0.00 -0.02 0.00 0.00 33.50 33.00 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 -1.16 0.62 3.63 -1.23 0.00 -1.21 -4.96 105.19 100.88 1s3a n GLY 29 Ca 0.03 -0.76 -0.03 0.00 0.00 0.00 0.00 46.02 45.27 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 -4.00 -0.05 0.01 1.61 0.15 -1.26 -4.71 113.70 105.46 1s3a s SER 30 Ca 0.00 0.00 0.08 0.00 0.70 0.00 0.00 55.95 56.73 1s3a s SER 30 Cb 0.00 0.05 -0.23 0.00 -1.71 0.00 0.00 66.02 64.13 1s3a s SER 30 CO 0.00 -0.08 0.88 0.06 1.20 0.00 0.00 173.24 175.30 1s3a h GLN 31 N 2.01 0.04 -0.02 5.44 -0.00 -1.87 -1.88 115.11 118.83 1s3a h GLN 31 Ca -0.04 -0.07 -0.07 0.00 -0.00 0.00 0.00 58.65 58.46 1s3a h GLN 31 Cb 1.14 0.03 -0.01 0.00 -0.00 0.00 0.00 27.48 28.64 1s3a h GLN 31 CO 0.20 0.77 -0.33 0.78 -0.00 0.00 0.00 178.83 180.25 1s3a h GLY 32 N 3.01 0.05 0.18 0.06 0.00 -1.86 0.57 103.07 105.08 1s3a h GLY 32 Ca -0.20 -0.04 -0.01 0.00 0.00 0.00 0.00 47.33 47.09 1s3a h GLY 32 CO 0.11 0.03 -0.09 -2.08 0.00 0.00 0.00 176.54 174.51 1s3a h VAL 33 N 0.04 0.00 -0.79 4.60 2.07 -1.68 -1.37 116.25 119.12 1s3a h VAL 33 Ca 0.00 -0.09 0.16 0.00 0.82 0.00 0.00 66.70 67.60 1s3a h VAL 33 Cb 0.60 0.00 -0.11 0.00 -1.52 0.00 0.00 31.29 30.26 1s3a h VAL 33 CO 0.04 0.00 0.30 0.08 0.02 0.00 0.00 177.57 178.01 1s3a h ARG 34 N -0.34 0.39 -0.29 1.57 0.11 -1.29 0.21 114.38 114.74 1s3a h ARG 34 Ca -0.03 -0.02 0.04 0.00 0.10 0.00 0.00 59.98 60.07 1s3a h ARG 34 Cb 0.19 -0.09 -0.04 0.00 1.11 0.00 0.00 29.97 31.14 1s3a h ARG 34 CO 0.04 0.26 0.07 -0.44 0.10 0.00 0.00 179.97 180.00 1s3a h ASP 35 N 0.40 0.04 0.18 0.08 5.19 -0.94 0.18 116.42 121.55 1s3a h ASP 35 Ca 0.45 0.04 0.01 0.00 -0.62 0.00 0.00 57.03 56.92 1s3a h ASP 35 Cb 0.75 0.05 -0.04 0.00 0.18 0.00 0.00 39.33 40.27 1s3a h ASP 35 CO -0.46 0.06 -0.40 0.15 -3.12 0.00 0.00 179.24 175.48 1s3a h PHE 36 N 0.19 -1.10 -1.00 4.55 3.04 0.19 0.26 116.94 123.07 1s3a h PHE 36 Ca 0.14 0.02 0.20 0.00 3.98 0.00 0.00 57.97 62.31 1s3a h PHE 36 Cb 0.13 0.46 -0.11 0.00 2.56 0.00 0.00 35.95 38.99 1s3a h PHE 36 CO -0.16 -0.51 0.60 0.82 -2.02 0.00 0.00 178.31 177.04 1s3a h ILE 37 N -0.67 0.66 0.00 1.41 1.08 0.30 1.10 117.51 121.39 1s3a h ILE 37 Ca 0.01 -0.24 -0.16 0.00 -0.39 0.00 0.00 64.86 64.08 1s3a h ILE 37 Cb 0.67 -0.11 -0.02 0.00 -3.07 0.00 0.00 36.82 34.29 1s3a h ILE 37 CO -0.20 0.13 -1.37 -1.84 -0.69 0.00 0.00 178.15 174.18 1s3a n GLU 38 N -4.81 0.34 0.00 2.37 0.28 0.55 -4.14 120.64 115.24 1s3a n GLU 38 Ca 0.24 0.15 -0.18 0.00 -0.16 0.00 0.00 57.16 57.21 1s3a n GLU 38 Cb 0.61 -1.09 -0.10 0.00 1.43 0.00 0.00 31.44 32.30 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 0.61 0.00 3.44 3.64 -0.64 -3.36 116.57 119.65 1s3a h LYS 39 Ca -0.25 -0.59 -0.13 0.00 -1.27 0.00 0.00 60.65 58.42 1s3a h LYS 39 Cb 1.05 0.15 -0.02 0.00 -0.41 0.00 0.00 32.23 32.99 1s3a h LYS 39 CO -0.15 1.20 -2.13 -2.13 -2.27 0.00 0.00 179.45 173.97 1s3a n ARG 40 N -4.05 0.68 -0.07 1.90 3.00 -0.23 -4.64 116.66 113.25 1s3a n ARG 40 Ca -0.10 -0.13 -0.02 0.00 -0.00 0.00 0.00 57.85 57.61 1s3a n ARG 40 Cb 0.74 -1.52 -0.02 0.00 0.00 0.00 0.00 32.46 31.67 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 -2.43 -0.07 -0.18 -0.14 9.36 0.37 0.11 117.16 124.18 1s3a n TYR 41 Ca -0.14 0.20 0.02 0.00 3.32 0.00 0.00 57.90 61.31 1s3a n TYR 41 Cb 0.78 -0.43 0.29 0.00 -0.63 0.00 0.00 39.34 39.35 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 1.14 0.00 2.97 3.04 -1.83 0.23 116.25 121.80 1s3a h VAL 42 Ca 0.03 -0.31 -0.09 0.00 -1.01 0.00 0.00 66.70 65.31 1s3a h VAL 42 Cb 0.07 0.16 -0.01 0.00 -2.01 0.00 0.00 31.29 29.50 1s3a h VAL 42 CO -0.15 0.16 -0.44 -0.33 -1.01 0.00 0.00 177.57 175.81 1s3a h GLU 43 N 0.90 0.00 0.04 4.17 4.39 -1.20 -1.18 114.58 121.71 1s3a h GLU 43 Ca 0.27 0.00 -0.23 0.00 0.34 0.00 0.00 59.36 59.74 1s3a h GLU 43 Cb -0.03 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.61 1s3a h GLU 43 CO -0.07 0.44 -1.02 1.25 -1.16 0.00 0.00 179.01 178.45 1s3a h LEU 44 N 0.00 0.35 -0.32 1.33 5.85 0.27 0.32 115.31 123.11 1s3a h LEU 44 Ca -0.00 -0.32 -0.09 0.00 0.84 0.00 0.00 57.88 58.31 1s3a h LEU 44 Cb 1.02 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.93 1s3a h LEU 44 CO 0.06 1.17 -0.13 0.50 -0.34 0.00 0.00 178.44 179.69 1s3a h LYS 45 N 0.12 0.66 0.04 1.25 3.64 -0.35 -1.83 116.57 120.10 1s3a h LYS 45 Ca -0.08 -0.28 -0.23 0.00 -1.27 0.00 0.00 60.65 58.80 1s3a h LYS 45 Cb 1.69 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 33.48 1s3a h LYS 45 CO 0.16 0.86 -1.03 1.57 -2.27 0.00 0.00 179.45 178.75 1s3a h LYS 46 N 0.43 0.18 0.00 1.90 2.10 -1.14 -3.31 116.57 116.74 1s3a h LYS 46 Ca 0.08 -0.26 -0.09 0.00 -2.00 0.00 0.00 60.65 58.38 1s3a h LYS 46 Cb 0.65 0.09 -0.01 0.00 -0.90 0.00 0.00 32.23 32.06 1s3a h LYS 46 CO 0.04 1.06 -0.43 0.00 -2.00 0.00 0.00 179.45 178.12 1s3a h ALA 47 N 0.84 0.79 -2.90 0.07 0.00 -0.31 -3.36 119.26 114.40 1s3a h ALA 47 Ca -0.07 -0.39 -0.61 0.00 0.00 0.00 0.00 54.91 53.84 1s3a h ALA 47 Cb 1.72 -0.07 -0.40 0.00 0.00 0.00 0.00 17.79 19.04 1s3a h ALA 47 CO 0.16 0.54 -0.76 -0.80 0.00 0.00 0.00 179.25 178.39 1s3a s ASN 48 N -6.41 3.46 0.07 0.00 0.01 -0.69 -5.01 114.94 106.37 1s3a s ASN 48 Ca 0.03 -2.78 -0.31 0.00 -0.71 0.00 0.00 52.86 49.08 1s3a s ASN 48 Cb 0.08 -0.98 -0.18 0.00 0.41 0.00 0.00 41.25 40.58 1s3a s ASN 48 CO 0.72 -0.24 1.62 1.55 -1.51 0.00 0.00 177.10 179.23 1s3a h PRO 49 N 6.47 -0.76 -1.85 -0.60 0.13 -1.71 -2.98 132.00 130.70 1s3a h PRO 49 Ca 0.05 0.05 -0.18 0.00 -0.87 0.00 0.00 66.00 65.05 1s3a h PRO 49 Cb 0.91 0.17 -0.07 0.00 0.13 0.00 0.00 31.00 32.14 1s3a h PRO 49 CO 0.48 -0.50 0.11 -3.47 -0.23 0.00 0.00 178.00 174.39 1s3a n ASP 50 N -5.42 5.80 -3.88 1.44 2.03 -1.26 -4.66 116.55 110.60 1s3a n ASP 50 Ca -0.13 -2.71 -0.30 0.00 0.52 0.00 0.00 54.79 52.17 1s3a n ASP 50 Cb 0.33 -1.16 -0.15 0.00 -0.72 0.00 0.00 41.12 39.42 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 -0.79 3.63 0.19 -2.67 1.98 -1.13 0.17 118.68 120.06 1s3a s LEU 51 Ca 0.26 -2.19 -0.32 0.00 -2.89 0.00 0.00 54.13 48.99 1s3a s LEU 51 Cb 0.16 -1.31 -0.11 0.00 0.66 0.00 0.00 46.19 45.59 1s3a s LEU 51 CO -0.02 -0.35 1.72 -2.84 -1.89 0.00 0.00 176.35 172.97 1s3a s PRO 52 N 0.87 4.14 -0.39 0.98 0.02 -1.26 -4.91 135.00 134.45 1s3a s PRO 52 Ca 0.12 2.58 0.03 0.00 0.02 0.00 0.00 61.00 63.75 1s3a s PRO 52 Cb -0.20 -3.17 0.11 0.00 0.02 0.00 0.00 34.50 31.26 1s3a s PRO 52 CO -0.11 -0.75 0.13 0.42 -0.33 0.00 0.00 177.00 176.36 1s3a s ILE 53 N 1.43 1.95 -0.16 2.83 1.01 -1.25 -1.16 121.20 125.85 1s3a s ILE 53 Ca 0.75 -2.40 0.02 0.00 0.00 0.00 0.00 60.65 59.02 1s3a s ILE 53 Cb -0.48 -2.42 0.02 0.00 0.01 0.00 0.00 42.46 39.59 1s3a s ILE 53 CO 0.33 -0.70 -0.20 -0.76 0.00 0.00 0.00 174.94 173.61 1s3a s LEU 54 N 0.71 2.07 -0.24 2.97 2.01 -0.34 -5.03 118.68 120.84 1s3a s LEU 54 Ca 0.13 -0.61 -0.29 0.00 0.01 0.00 0.00 54.13 53.37 1s3a s LEU 54 Cb -0.21 -1.43 -0.02 0.00 0.01 0.00 0.00 46.19 44.54 1s3a s LEU 54 CO -0.09 0.03 1.55 -0.63 1.01 0.00 0.00 176.35 178.22 1s3a s ILE 55 N 1.11 3.79 0.45 -0.59 -1.09 -1.26 -0.60 121.20 123.00 1s3a s ILE 55 Ca 0.00 0.89 0.06 0.00 -2.23 0.00 0.00 60.65 59.36 1s3a s ILE 55 Cb -0.14 -3.81 -0.04 0.00 -1.58 0.00 0.00 42.46 36.88 1s3a s ILE 55 CO -0.08 -0.35 0.12 -0.13 -1.23 0.00 0.00 174.94 173.27 1s3a s ARG 56 N 4.60 2.14 0.28 2.79 1.81 0.20 -4.90 118.95 125.86 1s3a s ARG 56 Ca 0.68 -2.06 0.05 0.00 -1.72 0.00 0.00 55.73 52.68 1s3a s ARG 56 Cb -0.23 -1.80 -0.02 0.00 -0.45 0.00 0.00 34.95 32.45 1s3a s ARG 56 CO 0.28 -0.20 0.41 -2.00 -0.68 0.00 0.00 175.30 173.11 1s3a s GLU 57 N -3.88 3.34 0.67 3.54 2.12 -1.26 -0.70 118.70 122.54 1s3a s GLU 57 Ca 0.31 -0.79 0.01 0.00 0.36 0.00 0.00 54.97 54.86 1s3a s GLU 57 Cb 0.05 -2.85 0.11 0.00 0.26 0.00 0.00 34.13 31.70 1s3a s GLU 57 CO 0.17 0.29 0.93 0.00 -0.54 0.00 0.00 175.26 176.10 1s3a n SER 59 N -2.66 0.00 0.00 0.00 7.64 -1.26 -5.06 113.62 112.28 1s3a n SER 59 Ca 0.14 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.02 1s3a n SER 59 Cb 0.61 0.17 0.00 0.00 -1.01 0.00 0.00 64.21 63.98 1s3a n SER 59 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1s3a n ASP 60 N -2.31 0.00 0.21 6.43 2.03 -1.26 -4.86 116.55 116.78 1s3a n ASP 60 Ca 0.00 0.00 0.14 0.00 0.52 0.00 0.00 54.79 55.45 1s3a n ASP 60 Cb 0.00 0.00 0.46 0.00 -0.72 0.00 0.00 41.12 40.86 1s3a n ASP 60 CO 0.00 0.00 0.00 1.62 -1.92 0.00 0.00 177.20 176.90 1s3a h VAL 61 N 0.00 0.00 0.00 5.18 3.04 -1.99 -3.46 116.25 119.02 1s3a h VAL 61 Ca 0.00 -0.59 0.00 0.00 -1.01 0.00 0.00 66.70 65.10 1s3a h VAL 61 Cb 0.00 1.53 0.00 0.00 -2.01 0.00 0.00 31.29 30.81 1s3a h VAL 61 CO 0.00 0.00 0.00 1.67 -1.01 0.00 0.00 177.57 178.23 1s3a n GLN 62 N -2.79 0.00 -2.71 4.17 7.27 -1.26 -3.32 117.38 118.74 1s3a n GLN 62 Ca 0.03 0.00 -0.42 0.00 0.07 0.00 0.00 57.00 56.67 1s3a n GLN 62 Cb 0.37 0.00 -0.03 0.00 2.41 0.00 0.00 30.24 32.99 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 0.00 3.43 0.12 3.69 0.04 -1.26 -4.54 135.00 136.48 1s3a s PRO 63 Ca 0.00 -1.07 0.05 0.00 0.04 0.00 0.00 61.00 60.02 1s3a s PRO 63 Cb 0.00 -4.81 -0.04 0.00 0.04 0.00 0.00 34.50 29.69 1s3a s PRO 63 CO 0.00 -2.01 0.03 0.15 0.04 0.00 0.00 177.00 175.21 1s3a s LYS 64 N 4.34 2.60 -0.52 4.56 3.01 -1.25 -0.41 119.74 132.07 1s3a s LYS 64 Ca 0.36 -0.89 -0.15 0.00 -1.01 0.00 0.00 55.97 54.28 1s3a s LYS 64 Cb -0.06 -2.53 0.12 0.00 -1.01 0.00 0.00 37.83 34.34 1s3a s LYS 64 CO -0.01 0.51 0.47 -1.17 0.51 0.00 0.00 175.35 175.66 1s3a s LEU 65 N -2.58 6.04 -0.24 3.17 2.96 0.18 -1.46 118.68 126.75 1s3a s LEU 65 Ca 0.27 -1.71 -0.22 0.00 -0.22 0.00 0.00 54.13 52.25 1s3a s LEU 65 Cb -0.11 -2.19 -0.01 0.00 0.50 0.00 0.00 46.19 44.38 1s3a s LEU 65 CO 0.20 -0.80 0.70 0.86 -1.32 0.00 0.00 176.35 175.98 1s3a s TRP 66 N 1.59 3.30 -0.02 5.38 -0.11 0.31 -0.21 118.94 129.19 1s3a s TRP 66 Ca 0.03 0.95 0.07 0.00 1.22 0.00 0.00 56.10 58.37 1s3a s TRP 66 Cb -0.29 -2.91 -0.02 0.00 -1.50 0.00 0.00 33.47 28.75 1s3a s TRP 66 CO 0.03 -0.34 -0.22 0.00 -4.62 0.00 0.00 176.95 171.81 1s3a s ALA 67 N 2.57 1.84 -0.31 5.86 0.00 0.19 -0.20 121.76 131.71 1s3a s ALA 67 Ca 0.30 -0.95 -0.03 0.00 0.00 0.00 0.00 51.96 51.28 1s3a s ALA 67 Cb -0.15 -0.47 0.11 0.00 0.00 0.00 0.00 23.12 22.61 1s3a s ALA 67 CO 0.08 0.45 0.15 0.50 0.00 0.00 0.00 175.76 176.94 1s3a s ARG 68 N -0.51 0.34 0.84 0.00 6.06 -0.01 -0.95 118.95 124.73 1s3a s ARG 68 Ca 0.08 -0.80 -0.12 0.00 -2.50 0.00 0.00 55.73 52.39 1s3a s ARG 68 Cb -0.09 -1.28 0.10 0.00 0.06 0.00 0.00 34.95 33.74 1s3a s ARG 68 CO -0.01 -1.07 1.16 0.71 -2.50 0.00 0.00 175.30 173.59 1s3a s TYR 69 N 1.77 2.79 -2.23 5.12 2.02 -0.23 -0.12 117.35 126.47 1s3a s TYR 69 Ca 0.11 0.82 0.29 0.00 -0.37 0.00 0.00 57.07 57.92 1s3a s TYR 69 Cb -0.18 -3.42 1.20 0.00 -0.40 0.00 0.00 41.96 39.16 1s3a s TYR 69 CO -0.26 -1.98 1.83 0.00 -1.57 0.00 0.00 175.55 173.57 1s3a n ALA 70 N -3.49 2.67 0.31 3.71 0.00 -1.26 -1.15 120.51 121.31 1s3a n ALA 70 Ca 0.07 -0.37 0.15 0.00 0.00 0.00 0.00 53.44 53.29 1s3a n ALA 70 Cb 0.60 -1.25 0.53 0.00 0.00 0.00 0.00 19.45 19.33 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 1.58 0.00 0.00 0.00 0.04 -1.92 -3.47 116.94 113.18 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 0.39 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.54 1s3a h PHE 71 CO 0.00 0.00 0.00 0.41 -0.60 0.00 0.00 178.31 178.12 1s3a n GLY 72 N 0.33 0.76 3.95 -1.45 0.00 -0.30 -5.04 105.19 103.45 1s3a n GLY 72 Ca 0.02 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.81 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 -0.40 2.49 0.32 1.61 -0.21 -1.26 -4.83 119.66 117.39 1s3a s GLN 73 Ca 0.00 -0.51 0.03 0.00 0.02 0.00 0.00 55.36 54.90 1s3a s GLN 73 Cb 0.00 -2.36 -0.05 0.00 1.00 0.00 0.00 33.01 31.60 1s3a s GLN 73 CO 0.00 -0.87 0.10 -1.83 -2.12 0.00 0.00 175.29 170.57 1s3a s GLU 74 N -4.94 1.62 -0.23 2.91 1.03 -1.26 -1.07 118.70 116.77 1s3a s GLU 74 Ca 0.57 -1.92 -0.27 0.00 0.03 0.00 0.00 54.97 53.38 1s3a s GLU 74 Cb -0.10 -0.52 0.13 0.00 -0.80 0.00 0.00 34.13 32.83 1s3a s GLU 74 CO 0.41 -0.31 1.05 -0.08 -1.33 0.00 0.00 175.26 174.99 1s3a s THR 75 N -3.47 0.00 -0.30 1.83 -1.32 -0.12 -4.96 115.64 107.31 1s3a s THR 75 Ca 0.34 0.00 -0.03 0.00 -1.21 0.00 0.00 61.69 60.79 1s3a s THR 75 Cb 0.07 -1.00 0.10 0.00 -1.51 0.00 0.00 72.50 70.16 1s3a s THR 75 CO 0.15 0.00 0.13 0.54 -2.21 0.00 0.00 174.62 173.23 1s3a s ASN 76 N -0.42 3.63 -0.03 8.08 2.20 -1.20 0.56 114.94 127.74 1s3a s ASN 76 Ca 0.01 -1.40 -0.01 0.00 -0.94 0.00 0.00 52.86 50.53 1s3a s ASN 76 Cb -0.03 -0.46 0.03 0.00 -2.00 0.00 0.00 41.25 38.79 1s3a s ASN 76 CO -0.03 -0.43 0.06 0.54 -2.94 0.00 0.00 177.10 174.30 1s3a s VAL 77 N 1.96 -0.07 -0.55 3.54 0.11 0.71 -4.68 120.40 121.42 1s3a s VAL 77 Ca 0.09 0.23 -0.42 0.00 -2.93 0.00 0.00 61.98 58.95 1s3a s VAL 77 Cb -0.17 -0.13 -0.19 0.00 -1.53 0.00 0.00 36.38 34.36 1s3a s VAL 77 CO -0.33 0.09 2.21 -2.65 -3.33 0.00 0.00 175.10 171.09 1s3a n PRO 78 N 4.29 0.04 -0.59 1.54 -0.02 -1.20 0.50 135.00 139.57 1s3a n PRO 78 Ca -0.26 0.01 0.04 0.00 -2.02 0.00 0.00 63.50 61.28 1s3a n PRO 78 Cb 0.50 -1.54 0.25 0.00 -0.02 0.00 0.00 33.50 32.69 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 7.97 4.18 0.23 2.45 -0.00 0.45 -4.69 117.00 127.59 1s3a n LEU 79 Ca 0.56 -3.21 0.18 0.00 -0.00 0.00 0.00 56.01 53.53 1s3a n LEU 79 Cb -0.02 -0.59 0.86 0.00 -0.00 0.00 0.00 43.42 43.67 1s3a n LEU 79 CO 0.88 0.82 1.15 -1.13 -0.00 0.00 0.00 177.39 179.12 1s3a h ASN 80 N 1.70 0.00 -0.63 1.45 -0.73 -1.84 -2.73 115.58 112.80 1s3a h ASN 80 Ca 0.08 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.25 1s3a h ASN 80 Cb 1.59 0.00 0.00 0.00 0.27 0.00 0.00 38.32 40.18 1s3a h ASN 80 CO 0.32 0.00 0.00 0.59 -0.37 0.00 0.00 177.43 177.97 1s3a n ASN 81 N -3.48 3.94 -4.55 1.15 3.02 -1.26 -4.76 115.26 109.31 1s3a n ASN 81 Ca 0.01 -2.20 -0.26 0.00 -0.03 0.00 0.00 54.58 52.11 1s3a n ASN 81 Cb 0.36 -0.50 -0.10 0.00 -0.61 0.00 0.00 39.78 38.94 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 -1.47 2.42 0.57 3.10 0.40 -1.03 -5.10 117.98 116.88 1s3a s PHE 82 Ca 0.45 -0.48 0.09 0.00 -0.60 0.00 0.00 56.93 56.39 1s3a s PHE 82 Cb 0.26 -1.38 0.09 0.00 0.51 0.00 0.00 43.02 42.50 1s3a s PHE 82 CO 0.26 0.58 0.73 0.45 0.70 0.00 0.00 175.22 177.94 1s3a n SER 83 N -0.81 2.21 0.11 1.36 2.88 -1.26 -3.50 113.62 114.61 1s3a n SER 83 Ca -0.05 -2.59 -0.10 0.00 -1.33 0.00 0.00 58.87 54.81 1s3a n SER 83 Cb 0.63 -0.36 -0.05 0.00 -0.75 0.00 0.00 64.21 63.68 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 0.21 -0.88 -0.71 -1.46 0.00 -1.81 0.47 119.26 115.08 1s3a h ALA 84 Ca -0.28 -0.08 -0.04 0.00 0.00 0.00 0.00 54.91 54.51 1s3a h ALA 84 Cb 1.25 0.62 -0.03 0.00 0.00 0.00 0.00 17.79 19.62 1s3a h ALA 84 CO 0.41 -0.93 0.30 -0.44 0.00 0.00 0.00 179.25 178.59 1s3a h ASP 85 N -0.48 0.97 -0.32 0.00 5.19 -1.93 -2.05 116.42 117.80 1s3a h ASP 85 Ca -0.02 -0.17 -0.01 0.00 -0.62 0.00 0.00 57.03 56.22 1s3a h ASP 85 Cb 0.45 -0.25 -0.01 0.00 0.18 0.00 0.00 39.33 39.69 1s3a h ASP 85 CO -0.10 0.87 0.16 1.56 -3.12 0.00 0.00 179.24 178.61 1s3a h GLN 86 N 1.01 0.46 -0.41 3.56 1.08 -1.90 -0.91 115.11 117.99 1s3a h GLN 86 Ca 0.24 -0.06 0.03 0.00 -1.45 0.00 0.00 58.65 57.40 1s3a h GLN 86 Cb 0.19 -0.09 -0.03 0.00 -0.05 0.00 0.00 27.48 27.51 1s3a h GLN 86 CO -0.02 0.41 0.22 -0.39 -0.95 0.00 0.00 178.83 178.10 1s3a h VAL 87 N 0.39 0.99 -0.60 -0.54 -1.51 0.19 0.15 116.25 115.32 1s3a h VAL 87 Ca 0.11 -0.15 -0.01 0.00 -1.23 0.00 0.00 66.70 65.42 1s3a h VAL 87 Cb 0.09 0.52 -0.03 0.00 -2.13 0.00 0.00 31.29 29.74 1s3a h VAL 87 CO -0.02 0.08 0.33 0.71 -1.23 0.00 0.00 177.57 177.45 1s3a h THR 88 N 0.44 1.19 0.07 7.19 1.35 -0.97 0.65 112.91 122.83 1s3a h THR 88 Ca 0.17 -0.49 -0.28 0.00 -0.55 0.00 0.00 66.41 65.27 1s3a h THR 88 Cb 0.06 0.42 0.02 0.00 -1.73 0.00 0.00 68.15 66.92 1s3a h THR 88 CO -0.11 0.21 -1.14 -0.09 -0.25 0.00 0.00 175.52 174.14 1s3a h ARG 89 N 0.82 0.57 -0.53 4.72 9.65 -1.08 -1.68 114.38 126.85 1s3a h ARG 89 Ca 0.21 -0.71 -0.08 0.00 -1.10 0.00 0.00 59.98 58.30 1s3a h ARG 89 Cb 0.04 0.22 -0.02 0.00 -1.39 0.00 0.00 29.97 28.82 1s3a h ARG 89 CO -0.03 1.30 0.01 0.00 2.80 0.00 0.00 179.97 184.05 1s3a h ALA 90 N 0.43 1.02 0.03 2.80 0.00 -0.46 -0.50 119.26 122.59 1s3a h ALA 90 Ca -0.15 -0.28 0.02 0.00 0.00 0.00 0.00 54.91 54.51 1s3a h ALA 90 Cb 1.80 -0.21 -0.05 0.00 0.00 0.00 0.00 17.79 19.33 1s3a h ALA 90 CO 0.21 0.61 -0.51 -0.07 0.00 0.00 0.00 179.25 179.49 1s3a h LEU 91 N 0.83 -1.55 -0.92 0.00 4.07 0.48 0.30 115.31 118.52 1s3a h LEU 91 Ca 0.16 0.17 -0.02 0.00 0.08 0.00 0.00 57.88 58.27 1s3a h LEU 91 Cb 0.48 0.59 -0.04 0.00 1.08 0.00 0.00 40.66 42.76 1s3a h LEU 91 CO 0.02 -0.52 0.50 -0.08 -1.08 0.00 0.00 178.44 177.28 1s3a h GLU 92 N -0.68 1.26 0.30 1.13 4.22 -1.03 0.12 114.58 119.89 1s3a h GLU 92 Ca 0.02 -0.14 -0.01 0.00 0.08 0.00 0.00 59.36 59.30 1s3a h GLU 92 Cb 0.72 -0.25 -0.01 0.00 0.50 0.00 0.00 28.75 29.71 1s3a h GLU 92 CO -0.33 0.92 -0.28 -0.91 -2.18 0.00 0.00 179.01 176.22 1s3a h ASN 93 N 1.27 -0.77 -0.81 1.04 2.35 -0.76 -1.21 115.58 116.68 1s3a h ASN 93 Ca 0.32 0.06 0.06 0.00 -0.55 0.00 0.00 56.30 56.19 1s3a h ASN 93 Cb 0.02 0.25 -0.06 0.00 0.05 0.00 0.00 38.32 38.58 1s3a h ASN 93 CO -0.05 -0.38 0.49 -0.37 -1.65 0.00 0.00 177.43 175.47 1s3a h VAL 94 N -0.58 1.01 0.00 2.81 -1.51 0.36 -1.90 116.25 116.45 1s3a h VAL 94 Ca -0.04 -0.31 -0.33 0.00 -1.23 0.00 0.00 66.70 64.80 1s3a h VAL 94 Cb 0.50 0.05 -0.06 0.00 -2.13 0.00 0.00 31.29 29.64 1s3a h VAL 94 CO -0.03 0.16 -2.02 0.00 -1.23 0.00 0.00 177.57 174.46 1s3a n LEU 95 N -4.67 0.53 0.13 4.19 -0.00 0.34 -0.85 117.00 116.69 1s3a n LEU 95 Ca 0.12 0.23 0.01 0.00 -0.00 0.00 0.00 56.01 56.36 1s3a n LEU 95 Cb 0.18 0.29 0.11 0.00 -0.00 0.00 0.00 43.42 44.00 1s3a n LEU 95 CO 0.30 0.45 0.46 0.28 -0.00 0.00 0.00 177.39 178.88 1s3a h SER 96 N 0.00 0.00 0.00 1.45 0.02 -1.20 -3.42 113.55 110.41 1s3a h SER 96 Ca -0.40 0.00 -0.10 0.00 -0.84 0.00 0.00 61.79 60.45 1s3a h SER 96 Cb 2.12 0.00 -0.09 0.00 0.14 0.00 0.00 62.40 64.56 1s3a h SER 96 CO 0.06 0.60 -0.20 0.61 -1.14 0.00 0.00 176.83 176.76 1s3a n GLY 97 N 0.80 0.33 0.06 -3.77 0.00 -0.76 -4.93 105.19 96.92 1s3a n GLY 97 Ca 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 46.02 45.96 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 -0.13 0.27 0.00 1.61 0.00 -0.03 -4.94 118.16 114.94 1s3a n LYS 98 Ca -0.19 0.11 0.14 0.00 0.00 0.00 0.00 58.31 58.36 1s3a n LYS 98 Cb 0.59 -0.97 0.44 0.00 0.00 0.00 0.00 35.03 35.09 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40