#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 -0.00 0.99 -0.00 -0.90 -4.23 117.00 112.86 1s3a n LEU 16 Ca 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 56.01 56.04 1s3a n LEU 16 Cb 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 43.42 43.38 1s3a n LEU 16 CO 0.00 -0.49 -0.15 0.54 -0.00 0.00 0.00 177.39 177.28 1s3a n ARG 17 N -0.86 3.71 -3.64 1.47 1.74 0.24 -4.54 116.66 114.77 1s3a n ARG 17 Ca 0.00 -0.02 -0.08 0.00 -0.77 0.00 0.00 57.85 56.99 1s3a n ARG 17 Cb 0.00 -0.89 -0.07 0.00 -1.02 0.00 0.00 32.46 30.48 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 -1.82 0.62 -0.12 5.56 2.56 0.13 -4.77 118.70 120.86 1s3a s GLU 18 Ca 0.01 0.95 0.00 0.00 0.00 0.00 0.00 54.97 55.93 1s3a s GLU 18 Cb 0.05 0.19 0.02 0.00 2.00 0.00 0.00 34.13 36.39 1s3a s GLU 18 CO 0.27 -0.11 -0.10 0.42 -0.56 0.00 0.00 175.26 175.18 1s3a s ILE 19 N 1.11 1.24 -0.29 -3.70 -1.09 -0.35 -0.99 121.20 117.13 1s3a s ILE 19 Ca -0.06 -0.43 0.02 0.00 -2.23 0.00 0.00 60.65 57.95 1s3a s ILE 19 Cb -0.05 -1.21 0.08 0.00 -1.58 0.00 0.00 42.46 39.71 1s3a s ILE 19 CO -0.13 0.40 -0.00 -0.13 -1.23 0.00 0.00 174.94 173.86 1s3a s ARG 20 N 1.57 1.52 0.03 2.79 0.52 0.11 -0.56 118.95 124.92 1s3a s ARG 20 Ca 0.04 -1.38 -0.30 0.00 -0.52 0.00 0.00 55.73 53.56 1s3a s ARG 20 Cb -0.13 -2.76 -0.04 0.00 0.52 0.00 0.00 34.95 32.54 1s3a s ARG 20 CO -0.08 -0.78 1.08 0.42 0.02 0.00 0.00 175.30 175.95 1s3a s ILE 21 N 1.20 4.49 -0.26 1.52 1.01 0.47 -0.77 121.20 128.87 1s3a s ILE 21 Ca 0.02 1.79 -0.17 0.00 0.00 0.00 0.00 60.65 62.29 1s3a s ILE 21 Cb -0.19 -4.15 -0.03 0.00 0.01 0.00 0.00 42.46 38.10 1s3a s ILE 21 CO -0.10 0.14 0.46 -1.00 0.00 0.00 0.00 174.94 174.44 1s3a s HIS 22 N 1.04 3.26 0.00 3.97 3.76 0.40 0.67 115.29 128.38 1s3a s HIS 22 Ca 0.55 0.55 0.00 0.00 -0.15 0.00 0.00 55.06 56.01 1s3a s HIS 22 Cb -0.25 -2.67 0.00 0.00 1.11 0.00 0.00 32.58 30.78 1s3a s HIS 22 CO 0.28 -0.26 0.00 -0.11 -0.85 0.00 0.00 174.74 173.80 1s3a n LEU 23 N 5.46 0.00 -0.09 0.89 7.94 0.59 -2.88 117.00 128.91 1s3a n LEU 23 Ca -0.06 0.00 0.01 0.00 -1.11 0.00 0.00 56.01 54.85 1s3a n LEU 23 Cb 0.50 0.00 -0.01 0.00 0.53 0.00 0.00 43.42 44.45 1s3a n LEU 23 CO 0.39 0.00 -0.04 0.00 -1.11 0.00 0.00 177.39 176.63 1s3a n GLN 25 N -2.32 1.06 0.00 0.00 1.13 -1.26 -4.87 117.38 111.13 1s3a n GLN 25 Ca -0.00 -3.80 0.00 0.00 -1.94 0.00 0.00 57.00 51.26 1s3a n GLN 25 Cb 0.04 -1.90 0.00 0.00 0.11 0.00 0.00 30.24 28.50 1s3a n GLN 25 CO 0.00 0.00 0.00 2.89 -1.44 0.00 0.00 177.06 178.51 1s3a n ARG 26 N 2.17 0.00 -2.05 -1.09 -4.01 -1.26 -5.10 116.66 105.32 1s3a n ARG 26 Ca 0.25 0.00 -0.10 0.00 -1.04 0.00 0.00 57.85 56.97 1s3a n ARG 26 Cb 0.43 -0.20 0.03 0.00 -3.04 0.00 0.00 32.46 29.68 1s3a n ARG 26 CO 0.00 0.00 0.00 0.43 -3.04 0.00 0.00 177.63 175.02 1s3a n SER 27 N -2.21 1.14 0.00 2.89 7.64 -1.26 -4.93 113.62 116.89 1s3a n SER 27 Ca 0.00 -1.76 0.00 0.00 1.01 0.00 0.00 58.87 58.12 1s3a n SER 27 Cb 0.03 -0.18 0.00 0.00 -1.01 0.00 0.00 64.21 63.06 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 -1.53 0.00 -1.53 1.43 -0.02 -1.26 -4.66 135.00 127.43 1s3a n PRO 28 Ca 0.07 0.00 -0.53 0.00 -2.02 0.00 0.00 63.50 61.02 1s3a n PRO 28 Cb 0.29 0.00 -0.06 0.00 -0.02 0.00 0.00 33.50 33.71 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 -0.18 2.93 -1.23 0.00 -1.26 -4.83 105.19 100.62 1s3a n GLY 29 Ca 0.00 0.63 -0.31 0.00 0.00 0.00 0.00 46.02 46.34 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 -0.01 4.33 -0.11 1.61 0.01 -1.26 -4.91 113.70 113.35 1s3a s SER 30 Ca 0.81 -1.72 0.09 0.00 1.31 0.00 0.00 55.95 56.44 1s3a s SER 30 Cb -1.03 -1.32 -0.24 0.00 0.21 0.00 0.00 66.02 63.65 1s3a s SER 30 CO 0.53 -0.34 0.40 0.00 0.41 0.00 0.00 173.24 174.24 1s3a n GLN 31 N 4.52 0.67 0.01 12.44 10.64 -1.26 -1.83 117.38 142.57 1s3a n GLN 31 Ca -0.03 0.21 -0.06 0.00 -1.83 0.00 0.00 57.00 55.29 1s3a n GLN 31 Cb 0.43 -1.69 0.14 0.00 -0.86 0.00 0.00 30.24 28.26 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 3.04 0.56 0.49 2.61 0.00 -1.86 0.31 103.07 108.21 1s3a h GLY 32 Ca -0.40 -0.52 -0.03 0.00 0.00 0.00 0.00 47.33 46.39 1s3a h GLY 32 CO 0.06 0.47 -0.08 -0.24 0.00 0.00 0.00 176.54 176.75 1s3a h VAL 33 N 0.43 1.46 -0.58 4.60 3.04 -1.72 -1.31 116.25 122.18 1s3a h VAL 33 Ca 0.05 -1.47 0.11 0.00 -1.01 0.00 0.00 66.70 64.37 1s3a h VAL 33 Cb 0.82 2.36 -0.11 0.00 -2.01 0.00 0.00 31.29 32.36 1s3a h VAL 33 CO 0.07 0.40 -0.28 -0.09 -1.01 0.00 0.00 177.57 176.65 1s3a h ARG 34 N -0.45 -0.13 -0.58 4.17 2.43 -1.13 0.36 114.38 119.06 1s3a h ARG 34 Ca -0.00 0.01 0.08 0.00 -0.81 0.00 0.00 59.98 59.26 1s3a h ARG 34 Cb 0.69 0.03 -0.06 0.00 -0.42 0.00 0.00 29.97 30.20 1s3a h ARG 34 CO 0.02 -0.08 0.23 -0.44 -1.51 0.00 0.00 179.97 178.19 1s3a h ASP 35 N -0.13 0.26 0.14 -3.80 3.32 -0.36 0.28 116.42 116.14 1s3a h ASP 35 Ca 0.25 0.06 0.02 0.00 0.02 0.00 0.00 57.03 57.38 1s3a h ASP 35 Cb 0.53 0.03 -0.05 0.00 0.22 0.00 0.00 39.33 40.06 1s3a h ASP 35 CO -0.65 0.17 -0.45 0.15 -1.72 0.00 0.00 179.24 176.73 1s3a h PHE 36 N 0.43 -1.28 -0.85 4.55 3.04 0.06 0.18 116.94 123.07 1s3a h PHE 36 Ca 0.28 0.03 0.18 0.00 3.98 0.00 0.00 57.97 62.44 1s3a h PHE 36 Cb 0.31 0.54 -0.06 0.00 2.56 0.00 0.00 35.95 39.30 1s3a h PHE 36 CO -0.15 -0.55 0.56 0.82 -2.02 0.00 0.00 178.31 176.97 1s3a h ILE 37 N -0.70 0.74 0.00 1.41 1.08 0.18 0.81 117.51 121.02 1s3a h ILE 37 Ca 0.01 -0.15 0.00 0.00 -0.39 0.00 0.00 64.86 64.33 1s3a h ILE 37 Cb 0.71 0.26 0.00 0.00 -3.07 0.00 0.00 36.82 34.72 1s3a h ILE 37 CO -0.25 0.08 -0.65 -1.84 -0.69 0.00 0.00 178.15 174.81 1s3a n GLU 38 N -4.50 0.34 -0.09 2.37 0.28 0.78 -3.98 120.64 115.84 1s3a n GLU 38 Ca 0.17 0.14 -0.13 0.00 -0.16 0.00 0.00 57.16 57.17 1s3a n GLU 38 Cb 0.61 -1.09 -0.04 0.00 1.43 0.00 0.00 31.44 32.35 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 -0.65 0.72 0.00 3.44 3.64 -0.76 -3.31 116.57 119.65 1s3a h LYS 39 Ca 0.00 -0.39 -0.06 0.00 -1.27 0.00 0.00 60.65 58.93 1s3a h LYS 39 Cb 0.65 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.47 1s3a h LYS 39 CO 0.00 1.01 -2.03 -2.13 -2.27 0.00 0.00 179.45 174.03 1s3a n ARG 40 N -4.24 0.67 0.00 1.90 3.00 -0.32 -4.70 116.66 112.97 1s3a n ARG 40 Ca -0.04 -0.16 0.00 0.00 -0.00 0.00 0.00 57.85 57.65 1s3a n ARG 40 Cb 0.49 -1.50 0.00 0.00 0.00 0.00 0.00 32.46 31.45 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 -2.32 0.00 0.11 -0.14 9.36 0.27 0.11 117.16 124.55 1s3a n TYR 41 Ca -0.09 0.00 0.08 0.00 3.32 0.00 0.00 57.90 61.22 1s3a n TYR 41 Cb 0.65 -0.29 0.56 0.00 -0.63 0.00 0.00 39.34 39.64 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 1.00 0.00 2.97 3.04 -1.85 0.11 116.25 121.52 1s3a h VAL 42 Ca 0.00 -0.08 -0.15 0.00 -1.01 0.00 0.00 66.70 65.46 1s3a h VAL 42 Cb 0.00 0.75 -0.02 0.00 -2.01 0.00 0.00 31.29 30.01 1s3a h VAL 42 CO 0.00 0.04 -0.73 -0.08 -1.01 0.00 0.00 177.57 175.79 1s3a h GLU 43 N 0.23 0.00 0.00 4.17 4.81 -1.10 0.63 114.58 123.32 1s3a h GLU 43 Ca 0.10 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.33 1s3a h GLU 43 Cb 0.14 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.52 1s3a h GLU 43 CO -0.02 0.68 -0.27 1.37 -0.73 0.00 0.00 179.01 180.04 1s3a h LEU 44 N 0.00 0.00 0.22 1.64 8.10 0.27 0.69 115.31 126.23 1s3a h LEU 44 Ca -0.02 -0.04 -0.33 0.00 0.11 0.00 0.00 57.88 57.61 1s3a h LEU 44 Cb 1.55 0.00 0.03 0.00 -0.44 0.00 0.00 40.66 41.79 1s3a h LEU 44 CO 0.09 0.02 -1.45 0.50 -4.11 0.00 0.00 178.44 173.48 1s3a h LYS 45 N 0.00 0.47 0.15 0.17 3.64 -0.79 -3.20 116.57 117.01 1s3a h LYS 45 Ca 0.00 -0.81 -0.32 0.00 -1.27 0.00 0.00 60.65 58.25 1s3a h LYS 45 Cb 0.87 0.30 0.00 0.00 -0.41 0.00 0.00 32.23 33.00 1s3a h LYS 45 CO 0.00 1.38 -1.58 1.57 -2.27 0.00 0.00 179.45 178.56 1s3a h LYS 46 N 0.13 0.31 0.00 1.90 2.10 -0.57 -3.30 116.57 117.13 1s3a h LYS 46 Ca -0.24 -0.53 -0.10 0.00 -2.00 0.00 0.00 60.65 57.78 1s3a h LYS 46 Cb 2.13 0.20 -0.01 0.00 -0.90 0.00 0.00 32.23 33.64 1s3a h LYS 46 CO 0.25 1.19 -0.49 0.00 -2.00 0.00 0.00 179.45 178.41 1s3a h ALA 47 N 0.37 0.80 -2.70 0.07 0.00 0.22 -3.25 119.26 114.77 1s3a h ALA 47 Ca -0.27 -0.45 -0.61 0.00 0.00 0.00 0.00 54.91 53.59 1s3a h ALA 47 Cb 2.05 -0.08 -0.42 0.00 0.00 0.00 0.00 17.79 19.35 1s3a h ALA 47 CO 0.18 0.61 -0.64 0.09 0.00 0.00 0.00 179.25 179.49 1s3a n ASN 48 N -3.39 2.82 -0.15 0.00 4.13 -1.21 -4.96 115.26 112.51 1s3a n ASN 48 Ca 0.01 -3.19 -0.09 0.00 1.68 0.00 0.00 54.58 52.99 1s3a n ASN 48 Cb 0.64 -0.71 -0.00 0.00 -1.54 0.00 0.00 39.78 38.17 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 4.97 0.66 -1.01 3.52 0.13 -1.64 -2.19 132.00 136.44 1s3a h PRO 49 Ca 0.17 -0.13 -0.24 0.00 -0.87 0.00 0.00 66.00 64.93 1s3a h PRO 49 Cb 0.74 -0.10 -0.14 0.00 0.13 0.00 0.00 31.00 31.63 1s3a h PRO 49 CO 0.71 0.63 0.31 -3.47 -0.23 0.00 0.00 178.00 175.95 1s3a n ASP 50 N -4.59 3.42 -4.22 1.44 2.03 -1.26 -4.76 116.55 108.61 1s3a n ASP 50 Ca 0.00 -2.75 -0.36 0.00 0.52 0.00 0.00 54.79 52.21 1s3a n ASP 50 Cb 0.17 -0.67 -0.13 0.00 -0.72 0.00 0.00 41.12 39.77 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 -1.52 3.91 0.06 -2.67 0.20 -0.83 -0.84 118.68 116.99 1s3a s LEU 51 Ca 0.26 -1.13 -0.32 0.00 0.69 0.00 0.00 54.13 53.63 1s3a s LEU 51 Cb 0.22 -1.76 -0.11 0.00 -0.43 0.00 0.00 46.19 44.11 1s3a s LEU 51 CO 0.05 -0.25 1.88 -2.65 -0.29 0.00 0.00 176.35 175.08 1s3a n PRO 52 N 4.70 2.67 -3.83 0.98 -0.02 -1.26 -4.90 135.00 133.34 1s3a n PRO 52 Ca -0.14 0.97 -0.34 0.00 -2.02 0.00 0.00 63.50 61.98 1s3a n PRO 52 Cb 0.45 -2.87 -0.12 0.00 -0.02 0.00 0.00 33.50 30.93 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 3.48 3.10 -0.13 4.25 -1.09 -1.26 -1.22 121.20 128.33 1s3a s ILE 53 Ca 0.86 -2.51 0.02 0.00 -2.23 0.00 0.00 60.65 56.80 1s3a s ILE 53 Cb -0.52 -3.12 0.00 0.00 -1.58 0.00 0.00 42.46 37.24 1s3a s ILE 53 CO 0.42 -0.73 -0.21 -0.76 -1.23 0.00 0.00 174.94 172.42 1s3a s LEU 54 N 0.60 2.20 -0.34 2.97 1.43 0.27 -5.03 118.68 120.78 1s3a s LEU 54 Ca 0.12 -0.55 -0.20 0.00 -1.03 0.00 0.00 54.13 52.47 1s3a s LEU 54 Cb -0.22 -1.46 -0.00 0.00 0.03 0.00 0.00 46.19 44.53 1s3a s LEU 54 CO -0.04 0.11 0.61 -0.63 0.23 0.00 0.00 176.35 176.63 1s3a s ILE 55 N 0.65 4.93 0.45 -0.59 1.01 -1.26 -0.39 121.20 126.00 1s3a s ILE 55 Ca -0.10 0.64 0.06 0.00 0.00 0.00 0.00 60.65 61.24 1s3a s ILE 55 Cb -0.16 -4.02 -0.04 0.00 0.01 0.00 0.00 42.46 38.25 1s3a s ILE 55 CO 0.02 -0.23 0.13 -0.13 0.00 0.00 0.00 174.94 174.73 1s3a s ARG 56 N 2.61 2.16 0.49 2.79 1.81 0.21 -4.93 118.95 124.09 1s3a s ARG 56 Ca 0.24 -2.06 0.02 0.00 -1.72 0.00 0.00 55.73 52.20 1s3a s ARG 56 Cb -0.15 -1.81 0.01 0.00 -0.45 0.00 0.00 34.95 32.56 1s3a s ARG 56 CO 0.13 -0.22 0.70 -1.21 -0.68 0.00 0.00 175.30 174.02 1s3a s GLU 57 N -3.90 2.80 1.02 3.54 8.01 -1.26 -0.30 118.70 128.60 1s3a s GLU 57 Ca 0.31 -0.72 -0.13 0.00 0.01 0.00 0.00 54.97 54.43 1s3a s GLU 57 Cb 0.04 -2.56 0.20 0.00 -4.31 0.00 0.00 34.13 27.50 1s3a s GLU 57 CO 0.17 -0.46 1.10 0.00 0.01 0.00 0.00 175.26 176.08 1s3a n SER 59 N -4.22 -1.50 0.00 0.00 3.41 -1.26 -4.99 113.62 105.07 1s3a n SER 59 Ca 0.06 0.44 0.00 0.00 -0.26 0.00 0.00 58.87 59.11 1s3a n SER 59 Cb 0.58 1.56 0.00 0.00 -0.26 0.00 0.00 64.21 66.09 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 -3.08 0.00 0.00 4.04 5.68 -1.26 -4.99 116.55 116.95 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 0.00 -0.20 0.00 0.00 -1.14 0.00 0.00 41.12 39.78 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 -2.13 0.00 0.00 2.12 0.31 -1.26 -5.00 118.33 112.38 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 -0.43 0.00 0.00 -0.91 0.00 0.00 33.84 32.50 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 -0.35 0.00 -2.76 5.55 7.27 -1.26 -4.31 117.38 121.52 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 0.00 0.00 2.41 0.00 0.00 30.24 32.65 1s3a n GLN 62 CO 0.00 0.00 0.00 -0.35 0.07 0.00 0.00 177.06 176.78 1s3a n PRO 63 N -0.93 3.77 -3.80 3.69 -0.04 -1.24 -4.03 135.00 132.42 1s3a n PRO 63 Ca 0.00 -3.97 -0.33 0.00 -0.04 0.00 0.00 63.50 59.17 1s3a n PRO 63 Cb 0.00 -2.80 -0.05 0.00 -0.04 0.00 0.00 33.50 30.61 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 -0.35 3.53 -0.55 0.54 3.01 -1.14 0.03 119.74 124.82 1s3a s LYS 64 Ca 0.37 -0.21 -0.16 0.00 -1.01 0.00 0.00 55.97 54.96 1s3a s LYS 64 Cb 0.03 -3.01 0.13 0.00 -1.01 0.00 0.00 37.83 33.97 1s3a s LYS 64 CO 0.02 0.60 0.52 -1.17 0.51 0.00 0.00 175.35 175.83 1s3a s LEU 65 N -2.22 6.14 -0.18 3.17 2.96 0.15 -0.45 118.68 128.24 1s3a s LEU 65 Ca 0.33 -1.78 -0.25 0.00 -0.22 0.00 0.00 54.13 52.21 1s3a s LEU 65 Cb -0.13 -2.22 -0.01 0.00 0.50 0.00 0.00 46.19 44.33 1s3a s LEU 65 CO 0.22 -0.87 0.81 0.86 -1.32 0.00 0.00 176.35 176.05 1s3a s TRP 66 N 1.66 3.40 0.05 5.38 -0.11 0.05 -0.63 118.94 128.74 1s3a s TRP 66 Ca 0.04 1.21 0.07 0.00 1.22 0.00 0.00 56.10 58.63 1s3a s TRP 66 Cb -0.29 -3.00 -0.02 0.00 -1.50 0.00 0.00 33.47 28.65 1s3a s TRP 66 CO 0.03 -0.26 -0.18 0.00 -4.62 0.00 0.00 176.95 171.92 1s3a s ALA 67 N 2.24 1.56 -0.32 5.86 0.00 0.31 0.07 121.76 131.49 1s3a s ALA 67 Ca 0.37 -1.00 -0.00 0.00 0.00 0.00 0.00 51.96 51.33 1s3a s ALA 67 Cb -0.16 -0.28 0.13 0.00 0.00 0.00 0.00 23.12 22.81 1s3a s ALA 67 CO 0.11 0.33 0.27 0.50 0.00 0.00 0.00 175.76 176.97 1s3a s ARG 68 N -1.25 0.41 0.81 0.00 6.06 -0.16 -0.68 118.95 124.15 1s3a s ARG 68 Ca 0.05 -0.60 -0.12 0.00 -2.50 0.00 0.00 55.73 52.56 1s3a s ARG 68 Cb -0.09 -0.89 0.08 0.00 0.06 0.00 0.00 34.95 34.12 1s3a s ARG 68 CO 0.02 -1.10 1.16 0.71 -2.50 0.00 0.00 175.30 173.59 1s3a s TYR 69 N 1.86 2.93 -2.23 5.12 2.02 0.25 0.21 117.35 127.51 1s3a s TYR 69 Ca 0.13 0.82 0.26 0.00 -0.37 0.00 0.00 57.07 57.90 1s3a s TYR 69 Cb -0.16 -3.41 0.61 0.00 -0.40 0.00 0.00 41.96 38.59 1s3a s TYR 69 CO -0.21 -1.79 1.48 0.00 -1.57 0.00 0.00 175.55 173.46 1s3a n ALA 70 N -3.35 2.92 0.30 3.71 0.00 -1.26 -1.70 120.51 121.13 1s3a n ALA 70 Ca 0.08 -0.51 0.15 0.00 0.00 0.00 0.00 53.44 53.16 1s3a n ALA 70 Cb 0.60 -1.03 0.54 0.00 0.00 0.00 0.00 19.45 19.57 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 2.35 0.00 0.00 0.00 3.04 -1.87 -3.47 116.94 116.99 1s3a h PHE 71 Ca 0.00 0.00 0.00 0.00 3.98 0.00 0.00 57.97 61.95 1s3a h PHE 71 Cb 0.63 0.00 0.00 0.00 2.56 0.00 0.00 35.95 39.14 1s3a h PHE 71 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 178.31 176.70 1s3a n GLY 72 N 0.31 0.73 3.95 2.40 0.00 -0.69 -5.07 105.19 106.82 1s3a n GLY 72 Ca 0.02 -0.62 -0.25 0.00 0.00 0.00 0.00 46.02 45.17 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 -1.53 3.46 0.41 1.61 -0.21 -1.25 -4.89 119.66 117.25 1s3a s GLN 73 Ca 0.00 -0.57 0.07 0.00 0.02 0.00 0.00 55.36 54.88 1s3a s GLN 73 Cb 0.00 -2.90 -0.06 0.00 1.00 0.00 0.00 33.01 31.05 1s3a s GLN 73 CO 0.00 0.45 0.13 -1.83 -2.12 0.00 0.00 175.29 171.92 1s3a s GLU 74 N -3.50 2.16 -0.28 2.91 1.03 -1.26 -0.58 118.70 119.18 1s3a s GLU 74 Ca 0.35 -1.89 -0.22 0.00 0.03 0.00 0.00 54.97 53.24 1s3a s GLU 74 Cb -0.10 -1.90 0.11 0.00 -0.80 0.00 0.00 34.13 31.43 1s3a s GLU 74 CO 0.29 -0.08 0.88 0.99 -1.33 0.00 0.00 175.26 176.01 1s3a s THR 75 N -2.62 0.00 -0.37 1.83 2.01 0.15 -4.92 115.64 111.72 1s3a s THR 75 Ca 0.39 0.00 0.02 0.00 0.31 0.00 0.00 61.69 62.42 1s3a s THR 75 Cb 0.05 -1.00 0.15 0.00 0.01 0.00 0.00 72.50 71.71 1s3a s THR 75 CO 0.21 0.00 0.34 0.54 -0.69 0.00 0.00 174.62 175.02 1s3a s ASN 76 N 0.72 1.54 -0.10 3.53 2.20 -1.08 0.11 114.94 121.86 1s3a s ASN 76 Ca -0.02 -1.71 -0.06 0.00 -0.94 0.00 0.00 52.86 50.13 1s3a s ASN 76 Cb -0.05 0.36 0.04 0.00 -2.00 0.00 0.00 41.25 39.61 1s3a s ASN 76 CO -0.08 -0.27 0.25 0.54 -2.94 0.00 0.00 177.10 174.59 1s3a s VAL 77 N 1.35 -0.03 -0.42 3.54 0.11 0.20 -4.65 120.40 120.50 1s3a s VAL 77 Ca 0.17 0.10 -0.40 0.00 -2.93 0.00 0.00 61.98 58.92 1s3a s VAL 77 Cb -0.17 -0.37 -0.16 0.00 -1.53 0.00 0.00 36.38 34.16 1s3a s VAL 77 CO -0.02 0.04 2.11 -2.65 -3.33 0.00 0.00 175.10 171.25 1s3a n PRO 78 N 3.85 0.54 -0.73 1.54 -0.02 -1.21 0.34 135.00 139.30 1s3a n PRO 78 Ca -0.22 0.15 0.02 0.00 -2.02 0.00 0.00 63.50 61.44 1s3a n PRO 78 Cb 0.55 -1.95 0.28 0.00 -0.02 0.00 0.00 33.50 32.36 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 8.18 4.79 0.21 2.45 -0.00 0.10 -4.65 117.00 128.09 1s3a n LEU 79 Ca 0.46 -3.21 0.15 0.00 -0.00 0.00 0.00 56.01 53.41 1s3a n LEU 79 Cb 0.08 -0.64 0.74 0.00 -0.00 0.00 0.00 43.42 43.60 1s3a n LEU 79 CO 0.83 0.81 0.94 -1.13 -0.00 0.00 0.00 177.39 178.84 1s3a h ASN 80 N 2.12 0.00 1.71 1.45 -0.00 -1.88 -1.43 115.58 117.55 1s3a h ASN 80 Ca 0.12 0.00 -0.02 0.00 -0.00 0.00 0.00 56.30 56.40 1s3a h ASN 80 Cb 1.81 0.00 -0.00 0.00 -0.00 0.00 0.00 38.32 40.13 1s3a h ASN 80 CO 0.44 0.00 -0.29 -1.13 -0.00 0.00 0.00 177.43 176.45 1s3a h ASN 81 N 0.00 0.00 -3.22 1.15 -0.73 -1.96 -3.45 115.58 107.37 1s3a h ASN 81 Ca 0.00 0.00 -0.64 0.00 1.87 0.00 0.00 56.30 57.53 1s3a h ASN 81 Cb 0.13 0.00 -0.13 0.00 0.27 0.00 0.00 38.32 38.59 1s3a h ASN 81 CO 0.00 0.09 -0.69 -0.36 -0.37 0.00 0.00 177.43 176.09 1s3a s PHE 82 N -3.19 2.81 0.49 0.67 0.08 -0.54 -5.06 117.98 113.23 1s3a s PHE 82 Ca 0.05 -0.13 -0.01 0.00 0.12 0.00 0.00 56.93 56.96 1s3a s PHE 82 Cb 0.06 -1.42 0.10 0.00 -0.57 0.00 0.00 43.02 41.19 1s3a s PHE 82 CO 0.71 0.48 0.67 0.45 -0.10 0.00 0.00 175.22 177.42 1s3a n SER 83 N 0.32 0.84 -0.06 1.36 2.88 -1.26 -4.02 113.62 113.67 1s3a n SER 83 Ca -0.11 -1.72 -0.10 0.00 -1.33 0.00 0.00 58.87 55.61 1s3a n SER 83 Cb 0.54 -0.44 -0.07 0.00 -0.75 0.00 0.00 64.21 63.49 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 -0.63 -0.67 -0.07 -1.46 0.00 -1.77 0.31 119.26 114.97 1s3a h ALA 84 Ca -0.22 -0.02 -0.12 0.00 0.00 0.00 0.00 54.91 54.55 1s3a h ALA 84 Cb 0.80 0.94 -0.01 0.00 0.00 0.00 0.00 17.79 19.52 1s3a h ALA 84 CO 0.23 -0.83 -0.50 -0.44 0.00 0.00 0.00 179.25 177.71 1s3a h ASP 85 N -0.31 0.20 0.22 0.00 5.19 -1.93 -1.69 116.42 118.10 1s3a h ASP 85 Ca 0.04 -0.10 -0.01 0.00 -0.62 0.00 0.00 57.03 56.34 1s3a h ASP 85 Cb 0.42 -0.06 0.00 0.00 0.18 0.00 0.00 39.33 39.87 1s3a h ASP 85 CO -0.36 0.68 -0.10 1.56 -3.12 0.00 0.00 179.24 177.90 1s3a h GLN 86 N 0.15 -0.28 -0.85 3.56 1.08 -1.79 0.14 115.11 117.12 1s3a h GLN 86 Ca 0.00 0.02 0.03 0.00 -1.45 0.00 0.00 58.65 57.25 1s3a h GLN 86 Cb 0.94 0.06 -0.05 0.00 -0.05 0.00 0.00 27.48 28.39 1s3a h GLN 86 CO 0.08 0.02 0.55 -0.39 -0.95 0.00 0.00 178.83 178.13 1s3a h VAL 87 N -0.59 1.15 -0.12 -0.54 -1.51 -0.33 0.26 116.25 114.57 1s3a h VAL 87 Ca -0.03 -0.37 -0.20 0.00 -1.23 0.00 0.00 66.70 64.88 1s3a h VAL 87 Cb 0.43 -0.02 0.00 0.00 -2.13 0.00 0.00 31.29 29.57 1s3a h VAL 87 CO 0.05 0.20 -0.72 0.71 -1.23 0.00 0.00 177.57 176.57 1s3a h THR 88 N 1.08 1.33 0.11 7.19 1.35 -1.15 0.18 112.91 122.99 1s3a h THR 88 Ca 0.34 -2.03 -0.27 0.00 -0.55 0.00 0.00 66.41 63.90 1s3a h THR 88 Cb -0.01 2.01 0.03 0.00 -1.73 0.00 0.00 68.15 68.44 1s3a h THR 88 CO -0.11 0.63 -1.10 -0.09 -0.25 0.00 0.00 175.52 174.59 1s3a h ARG 89 N 0.40 0.56 -0.70 4.72 9.65 -0.60 -1.40 114.38 127.01 1s3a h ARG 89 Ca -0.03 -0.74 -0.01 0.00 -1.10 0.00 0.00 59.98 58.09 1s3a h ARG 89 Cb 1.31 0.25 -0.03 0.00 -1.39 0.00 0.00 29.97 30.11 1s3a h ARG 89 CO 0.14 1.33 0.38 0.00 2.80 0.00 0.00 179.97 184.62 1s3a h ALA 90 N 0.26 1.36 0.15 2.80 0.00 -0.93 0.85 119.26 123.75 1s3a h ALA 90 Ca -0.17 -0.11 0.02 0.00 0.00 0.00 0.00 54.91 54.65 1s3a h ALA 90 Cb 1.80 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 19.26 1s3a h ALA 90 CO 0.21 0.53 -0.40 -0.07 0.00 0.00 0.00 179.25 179.52 1s3a h LEU 91 N 0.97 -1.17 -0.63 0.00 4.07 -0.45 0.87 115.31 118.98 1s3a h LEU 91 Ca 0.25 0.13 -0.02 0.00 0.08 0.00 0.00 57.88 58.32 1s3a h LEU 91 Cb 0.02 0.44 -0.03 0.00 1.08 0.00 0.00 40.66 42.17 1s3a h LEU 91 CO -0.04 -0.48 0.33 -0.08 -1.08 0.00 0.00 178.44 177.08 1s3a h GLU 92 N -0.65 0.89 -0.08 1.13 4.22 -0.57 0.52 114.58 120.04 1s3a h GLU 92 Ca 0.02 -0.12 0.01 0.00 0.08 0.00 0.00 59.36 59.36 1s3a h GLU 92 Cb 0.67 -0.17 -0.03 0.00 0.50 0.00 0.00 28.75 29.72 1s3a h GLU 92 CO -0.22 0.69 -0.24 -0.91 -2.18 0.00 0.00 179.01 176.16 1s3a h ASN 93 N 0.86 -0.78 0.04 1.04 2.35 -0.66 -0.48 115.58 117.96 1s3a h ASN 93 Ca 0.22 0.09 -0.00 0.00 -0.55 0.00 0.00 56.30 56.06 1s3a h ASN 93 Cb 0.08 0.31 0.00 0.00 0.05 0.00 0.00 38.32 38.75 1s3a h ASN 93 CO -0.03 -0.21 -0.02 -0.37 -1.65 0.00 0.00 177.43 175.15 1s3a h VAL 94 N -0.25 1.09 0.00 2.81 -1.51 -0.13 -0.96 116.25 117.30 1s3a h VAL 94 Ca 0.02 -0.41 0.00 0.00 -1.23 0.00 0.00 66.70 65.08 1s3a h VAL 94 Cb 0.30 1.36 0.00 0.00 -2.13 0.00 0.00 31.29 30.81 1s3a h VAL 94 CO -0.20 0.10 -1.03 0.00 -1.23 0.00 0.00 177.57 175.20 1s3a n LEU 95 N -5.03 0.94 -0.01 4.19 -0.00 0.18 -0.09 117.00 117.19 1s3a n LEU 95 Ca -0.08 -0.48 0.06 0.00 -0.00 0.00 0.00 56.01 55.52 1s3a n LEU 95 Cb 0.13 0.00 -0.10 0.00 -0.00 0.00 0.00 43.42 43.45 1s3a n LEU 95 CO 0.33 0.24 -0.62 -1.20 -0.00 0.00 0.00 177.39 176.14 1s3a n SER 96 N -1.53 2.05 -0.12 1.45 7.64 -0.24 -2.12 113.62 120.75 1s3a n SER 96 Ca 0.04 -0.04 -0.24 0.00 1.01 0.00 0.00 58.87 59.64 1s3a n SER 96 Cb 0.34 1.55 -0.10 0.00 -1.01 0.00 0.00 64.21 64.99 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 1.76 -0.38 0.14 0.23 0.00 -0.39 -4.83 105.19 101.72 1s3a n GLY 97 Ca -0.02 -0.14 -0.27 0.00 0.00 0.00 0.00 46.02 45.60 1s3a n GLY 97 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1s3a n LYS 98 N -3.83 0.61 0.00 1.61 -0.00 0.67 -5.01 118.16 112.21 1s3a n LYS 98 Ca -0.47 0.24 0.13 0.00 -0.00 0.00 0.00 58.31 58.21 1s3a n LYS 98 Cb 0.88 -1.51 0.34 0.00 -0.00 0.00 0.00 35.03 34.75 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40