#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 0.55 0.01 0.99 0.05 -1.26 -4.04 118.68 114.98 1s3a s LEU 16 Ca 0.00 -1.36 0.13 0.00 0.05 0.00 0.00 54.13 52.95 1s3a s LEU 16 Cb 0.00 2.17 -0.19 0.00 -2.05 0.00 0.00 46.19 46.12 1s3a s LEU 16 CO 0.00 -1.52 0.78 0.03 -0.55 0.00 0.00 176.35 175.09 1s3a h ARG 17 N 2.04 0.00 -1.65 1.48 3.08 -1.41 -3.43 114.38 114.49 1s3a h ARG 17 Ca -0.31 0.00 0.05 0.00 0.07 0.00 0.00 59.98 59.79 1s3a h ARG 17 Cb 1.24 0.00 -0.24 0.00 0.08 0.00 0.00 29.97 31.06 1s3a h ARG 17 CO 0.40 0.47 0.45 -1.83 -1.07 0.00 0.00 179.97 178.39 1s3a s GLU 18 N -2.71 0.61 -0.15 0.04 -1.05 0.10 -4.78 118.70 110.75 1s3a s GLU 18 Ca -0.03 0.41 0.02 0.00 -0.15 0.00 0.00 54.97 55.21 1s3a s GLU 18 Cb 0.08 0.29 0.01 0.00 -0.44 0.00 0.00 34.13 34.08 1s3a s GLU 18 CO 0.82 -0.14 -0.21 0.42 0.95 0.00 0.00 175.26 177.10 1s3a s ILE 19 N -0.44 2.14 -0.28 1.83 -1.09 -0.09 -0.59 121.20 122.67 1s3a s ILE 19 Ca -0.00 -0.94 0.01 0.00 -2.23 0.00 0.00 60.65 57.48 1s3a s ILE 19 Cb -0.03 -1.87 0.08 0.00 -1.58 0.00 0.00 42.46 39.07 1s3a s ILE 19 CO -0.01 0.54 0.03 -0.13 -1.23 0.00 0.00 174.94 174.14 1s3a s ARG 20 N 0.93 1.25 0.18 2.79 0.52 0.12 -0.42 118.95 124.33 1s3a s ARG 20 Ca -0.04 -1.23 -0.22 0.00 -0.52 0.00 0.00 55.73 53.72 1s3a s ARG 20 Cb -0.15 -2.54 -0.08 0.00 0.52 0.00 0.00 34.95 32.70 1s3a s ARG 20 CO -0.04 -0.81 0.74 0.42 0.02 0.00 0.00 175.30 175.62 1s3a s ILE 21 N 1.36 4.49 -0.26 1.52 1.01 0.52 -0.83 121.20 129.00 1s3a s ILE 21 Ca 0.04 1.48 -0.08 0.00 0.00 0.00 0.00 60.65 62.09 1s3a s ILE 21 Cb -0.18 -3.99 -0.03 0.00 0.01 0.00 0.00 42.46 38.26 1s3a s ILE 21 CO -0.13 0.39 0.10 -1.00 0.00 0.00 0.00 174.94 174.31 1s3a s HIS 22 N -1.31 3.12 0.00 3.97 3.76 0.40 0.56 115.29 125.79 1s3a s HIS 22 Ca 0.38 -0.29 0.00 0.00 -0.15 0.00 0.00 55.06 55.00 1s3a s HIS 22 Cb -0.20 -2.28 0.00 0.00 1.11 0.00 0.00 32.58 31.21 1s3a s HIS 22 CO 0.23 -0.31 0.00 -0.11 -0.85 0.00 0.00 174.74 173.70 1s3a n LEU 23 N 4.96 0.00 0.00 0.89 7.94 0.18 -1.75 117.00 129.22 1s3a n LEU 23 Ca -0.16 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.74 1s3a n LEU 23 Cb 0.51 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.46 1s3a n LEU 23 CO 0.32 0.00 0.00 0.00 -1.11 0.00 0.00 177.39 176.60 1s3a n GLN 25 N 2.45 4.72 -0.09 0.00 1.13 -1.26 -4.72 117.38 119.61 1s3a n GLN 25 Ca 0.00 -4.62 -0.09 0.00 -1.94 0.00 0.00 57.00 50.35 1s3a n GLN 25 Cb 0.00 -2.47 -0.03 0.00 0.11 0.00 0.00 30.24 27.85 1s3a n GLN 25 CO 0.00 0.00 0.00 -2.13 -1.44 0.00 0.00 177.06 173.49 1s3a n ARG 26 N 0.69 0.52 -1.85 -1.09 0.00 -1.26 -5.04 116.66 108.63 1s3a n ARG 26 Ca 0.35 0.21 -0.09 0.00 -0.00 0.00 0.00 57.85 58.32 1s3a n ARG 26 Cb 0.31 -1.42 0.03 0.00 0.00 0.00 0.00 32.46 31.38 1s3a n ARG 26 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.63 178.06 1s3a n SER 27 N -4.44 0.91 0.00 6.15 7.64 -1.23 -4.99 113.62 117.67 1s3a n SER 27 Ca -0.14 -1.67 0.00 0.00 1.01 0.00 0.00 58.87 58.07 1s3a n SER 27 Cb 0.51 -0.19 0.00 0.00 -1.01 0.00 0.00 64.21 63.52 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 -1.58 0.00 0.00 1.43 -0.02 -1.26 -4.85 135.00 128.73 1s3a n PRO 28 Ca 0.07 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.55 1s3a n PRO 28 Cb 0.26 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.74 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 -0.43 3.97 2.99 -1.23 0.00 -1.26 -5.11 105.19 104.12 1s3a n GLY 29 Ca 0.00 -1.16 -0.05 0.00 0.00 0.00 0.00 46.02 44.81 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 0.00 -0.30 -0.11 1.61 0.01 -1.26 -4.98 113.70 108.67 1s3a s SER 30 Ca 0.00 0.26 0.07 0.00 1.31 0.00 0.00 55.95 57.59 1s3a s SER 30 Cb 0.00 1.46 -0.24 0.00 0.21 0.00 0.00 66.02 67.45 1s3a s SER 30 CO 0.00 -0.30 0.41 0.00 0.41 0.00 0.00 173.24 173.75 1s3a n GLN 31 N 5.38 0.68 -0.02 12.44 10.64 -1.26 -1.81 117.38 143.43 1s3a n GLN 31 Ca -0.01 0.22 -0.02 0.00 -1.83 0.00 0.00 57.00 55.37 1s3a n GLN 31 Cb 0.50 -1.70 0.25 0.00 -0.86 0.00 0.00 30.24 28.43 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 2.80 0.62 0.44 2.61 0.00 -1.80 0.44 103.07 108.17 1s3a h GLY 32 Ca -0.39 -0.40 -0.02 0.00 0.00 0.00 0.00 47.33 46.52 1s3a h GLY 32 CO 0.06 0.37 -0.08 -0.24 0.00 0.00 0.00 176.54 176.65 1s3a h VAL 33 N 0.54 1.49 -0.85 4.60 3.04 -1.65 -1.66 116.25 121.76 1s3a h VAL 33 Ca 0.11 -1.57 0.14 0.00 -1.01 0.00 0.00 66.70 64.37 1s3a h VAL 33 Cb 0.41 2.49 -0.09 0.00 -2.01 0.00 0.00 31.29 32.09 1s3a h VAL 33 CO 0.02 0.42 0.45 -0.09 -1.01 0.00 0.00 177.57 177.36 1s3a h ARG 34 N -0.52 0.64 -0.14 4.17 2.43 -1.04 0.57 114.38 120.49 1s3a h ARG 34 Ca -0.00 -0.04 0.04 0.00 -0.81 0.00 0.00 59.98 59.17 1s3a h ARG 34 Cb 0.73 -0.14 -0.05 0.00 -0.42 0.00 0.00 29.97 30.08 1s3a h ARG 34 CO 0.02 0.42 -0.16 -0.44 -1.51 0.00 0.00 179.97 178.30 1s3a h ASP 35 N 0.66 -0.51 0.22 -3.80 3.32 -0.05 0.34 116.42 116.61 1s3a h ASP 35 Ca 0.46 0.09 0.01 0.00 0.02 0.00 0.00 57.03 57.61 1s3a h ASP 35 Cb 0.61 0.24 -0.04 0.00 0.22 0.00 0.00 39.33 40.37 1s3a h ASP 35 CO -0.34 -0.21 -0.51 0.15 -1.72 0.00 0.00 179.24 176.61 1s3a h PHE 36 N -0.20 -1.45 -0.85 4.55 3.04 -0.09 0.11 116.94 122.06 1s3a h PHE 36 Ca 0.10 0.03 0.21 0.00 3.98 0.00 0.00 57.97 62.29 1s3a h PHE 36 Cb 0.34 0.60 -0.05 0.00 2.56 0.00 0.00 35.95 39.41 1s3a h PHE 36 CO -0.28 -0.61 0.58 0.82 -2.02 0.00 0.00 178.31 176.80 1s3a h ILE 37 N -0.81 0.64 0.00 1.41 1.08 0.13 1.37 117.51 121.34 1s3a h ILE 37 Ca -0.02 -0.07 0.00 0.00 -0.39 0.00 0.00 64.86 64.38 1s3a h ILE 37 Cb 0.78 0.41 0.00 0.00 -3.07 0.00 0.00 36.82 34.95 1s3a h ILE 37 CO -0.22 0.04 -0.71 -0.62 -0.69 0.00 0.00 178.15 175.94 1s3a n GLU 38 N -4.41 0.38 0.02 2.37 -0.58 0.11 -4.24 120.64 114.29 1s3a n GLU 38 Ca 0.18 0.15 -0.13 0.00 -0.42 0.00 0.00 57.16 56.94 1s3a n GLU 38 Cb 0.77 -1.15 -0.14 0.00 -0.57 0.00 0.00 31.44 30.35 1s3a n GLU 38 CO 0.00 0.00 0.00 0.87 -0.48 0.00 0.00 177.13 177.52 1s3a h LYS 39 N -0.71 0.13 0.00 3.49 1.57 -1.06 -3.37 116.57 116.62 1s3a h LYS 39 Ca 0.00 -0.22 0.00 0.00 -1.87 0.00 0.00 60.65 58.56 1s3a h LYS 39 Cb 0.71 0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.10 1s3a h LYS 39 CO 0.00 0.89 -0.91 -2.13 -0.57 0.00 0.00 179.45 176.73 1s3a n ARG 40 N -3.30 2.22 0.00 3.15 3.00 -0.38 -4.64 116.66 116.71 1s3a n ARG 40 Ca -0.16 -0.04 0.00 0.00 -0.00 0.00 0.00 57.85 57.65 1s3a n ARG 40 Cb 1.03 -1.11 0.00 0.00 0.00 0.00 0.00 32.46 32.39 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 -1.51 0.00 0.27 -0.14 9.36 0.46 0.13 117.16 125.73 1s3a n TYR 41 Ca 0.00 0.00 0.13 0.00 3.32 0.00 0.00 57.90 61.35 1s3a n TYR 41 Cb 0.21 -0.32 0.76 0.00 -0.63 0.00 0.00 39.34 39.36 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 0.57 0.00 2.97 3.04 -1.86 0.70 116.25 121.67 1s3a h VAL 42 Ca 0.00 -0.43 -0.10 0.00 -1.01 0.00 0.00 66.70 65.16 1s3a h VAL 42 Cb 0.00 1.27 -0.01 0.00 -2.01 0.00 0.00 31.29 30.54 1s3a h VAL 42 CO 0.00 0.09 -0.49 -0.08 -1.01 0.00 0.00 177.57 176.09 1s3a h GLU 43 N 0.00 0.00 0.00 4.17 4.81 -1.61 -0.06 114.58 121.89 1s3a h GLU 43 Ca -0.00 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1s3a h GLU 43 Cb 0.27 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.65 1s3a h GLU 43 CO 0.01 0.49 -0.91 1.37 -0.73 0.00 0.00 179.01 179.24 1s3a h LEU 44 N 0.00 0.00 -0.52 1.64 -0.00 0.32 0.19 115.31 116.94 1s3a h LEU 44 Ca -0.00 0.00 -0.16 0.00 -0.00 0.00 0.00 57.88 57.72 1s3a h LEU 44 Cb 1.16 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.82 1s3a h LEU 44 CO 0.06 0.01 -0.52 0.50 -0.00 0.00 0.00 178.44 178.49 1s3a h LYS 45 N 0.00 0.59 0.00 0.17 3.64 -0.92 0.12 116.57 120.17 1s3a h LYS 45 Ca -0.00 -0.36 -0.19 0.00 -1.27 0.00 0.00 60.65 58.82 1s3a h LYS 45 Cb 1.01 0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 32.84 1s3a h LYS 45 CO 0.00 0.97 -0.99 1.57 -2.27 0.00 0.00 179.45 178.73 1s3a h LYS 46 N 0.46 0.00 -0.38 1.90 2.10 -1.00 -3.13 116.57 116.51 1s3a h LYS 46 Ca 0.02 0.00 -0.16 0.00 -2.00 0.00 0.00 60.65 58.51 1s3a h LYS 46 Cb 1.06 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 32.39 1s3a h LYS 46 CO 0.10 0.79 -0.39 0.00 -2.00 0.00 0.00 179.45 177.96 1s3a h ALA 47 N 1.13 0.56 -2.84 0.07 0.00 -0.31 -3.35 119.26 114.52 1s3a h ALA 47 Ca -0.05 -0.46 -0.61 0.00 0.00 0.00 0.00 54.91 53.80 1s3a h ALA 47 Cb 1.70 -0.12 -0.40 0.00 0.00 0.00 0.00 17.79 18.97 1s3a h ALA 47 CO 0.11 0.67 -0.73 -0.80 0.00 0.00 0.00 179.25 178.49 1s3a s ASN 48 N -6.83 3.52 0.31 0.00 0.01 0.38 -4.96 114.94 107.37 1s3a s ASN 48 Ca -0.11 -3.38 0.03 0.00 -0.71 0.00 0.00 52.86 48.68 1s3a s ASN 48 Cb 0.11 -1.15 0.52 0.00 0.41 0.00 0.00 41.25 41.15 1s3a s ASN 48 CO 0.88 -0.14 1.84 1.55 -1.51 0.00 0.00 177.10 179.71 1s3a h PRO 49 N 5.72 0.59 -0.91 -0.60 0.13 -1.69 -2.07 132.00 133.17 1s3a h PRO 49 Ca 0.15 -0.14 0.00 0.00 -0.87 0.00 0.00 66.00 65.15 1s3a h PRO 49 Cb 0.84 -0.08 0.00 0.00 0.13 0.00 0.00 31.00 31.89 1s3a h PRO 49 CO 0.57 0.62 0.00 -0.25 -0.23 0.00 0.00 178.00 178.71 1s3a n ASP 50 N -4.25 1.02 -4.00 1.44 9.92 -1.26 -4.64 116.55 114.78 1s3a n ASP 50 Ca 0.02 -2.02 -0.31 0.00 -0.53 0.00 0.00 54.79 51.95 1s3a n ASP 50 Cb 0.27 -0.46 -0.15 0.00 -0.64 0.00 0.00 41.12 40.13 1s3a n ASP 50 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 1s3a s LEU 51 N -0.14 4.00 0.03 0.64 0.20 -0.78 -0.23 118.68 122.40 1s3a s LEU 51 Ca 0.01 -1.83 -0.33 0.00 0.69 0.00 0.00 54.13 52.67 1s3a s LEU 51 Cb 0.01 -1.50 -0.12 0.00 -0.43 0.00 0.00 46.19 44.15 1s3a s LEU 51 CO 0.00 -0.32 1.78 -2.65 -0.29 0.00 0.00 176.35 174.87 1s3a n PRO 52 N 4.39 2.28 -3.94 0.98 -0.02 -1.26 -4.89 135.00 132.54 1s3a n PRO 52 Ca -0.03 0.83 -0.30 0.00 -2.02 0.00 0.00 63.50 61.98 1s3a n PRO 52 Cb 0.42 -2.66 -0.15 0.00 -0.02 0.00 0.00 33.50 31.09 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 2.88 2.12 -0.25 4.25 1.01 -1.26 -0.91 121.20 129.04 1s3a s ILE 53 Ca 0.87 -2.49 -0.03 0.00 0.00 0.00 0.00 60.65 58.99 1s3a s ILE 53 Cb -0.65 -2.54 0.01 0.00 0.01 0.00 0.00 42.46 39.30 1s3a s ILE 53 CO 0.45 -0.68 -0.03 -0.76 0.00 0.00 0.00 174.94 173.91 1s3a s LEU 54 N 0.65 3.18 -0.22 2.97 1.43 0.44 -5.03 118.68 122.11 1s3a s LEU 54 Ca 0.13 -0.69 -0.19 0.00 -1.03 0.00 0.00 54.13 52.36 1s3a s LEU 54 Cb -0.21 -1.72 -0.03 0.00 0.03 0.00 0.00 46.19 44.26 1s3a s LEU 54 CO -0.08 -0.10 0.53 -0.51 0.23 0.00 0.00 176.35 176.43 1s3a s ILE 55 N 1.40 5.08 0.40 -0.59 1.10 -1.26 -0.36 121.20 126.98 1s3a s ILE 55 Ca 0.03 0.97 0.06 0.00 -0.51 0.00 0.00 60.65 61.19 1s3a s ILE 55 Cb -0.16 -3.85 -0.07 0.00 0.15 0.00 0.00 42.46 38.53 1s3a s ILE 55 CO -0.03 0.14 0.02 -0.13 -2.11 0.00 0.00 174.94 172.83 1s3a s ARG 56 N 1.88 1.91 -0.05 3.50 0.52 0.19 -4.91 118.95 121.98 1s3a s ARG 56 Ca 0.24 -2.10 0.03 0.00 -0.52 0.00 0.00 55.73 53.38 1s3a s ARG 56 Cb -0.15 -1.41 0.01 0.00 0.52 0.00 0.00 34.95 33.91 1s3a s ARG 56 CO 0.09 -0.13 -0.13 -1.21 0.02 0.00 0.00 175.30 173.94 1s3a s GLU 57 N -3.77 1.62 0.28 3.54 8.01 -1.26 0.48 118.70 127.60 1s3a s GLU 57 Ca 0.32 -0.45 0.00 0.00 0.01 0.00 0.00 54.97 54.85 1s3a s GLU 57 Cb 0.09 -1.38 0.00 0.00 -4.31 0.00 0.00 34.13 28.53 1s3a s GLU 57 CO 0.16 0.10 0.00 0.00 0.01 0.00 0.00 175.26 175.53 1s3a n SER 59 N -2.29 0.00 -0.69 0.00 3.41 -1.26 -4.78 113.62 108.00 1s3a n SER 59 Ca -0.01 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.60 1s3a n SER 59 Cb 0.25 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.20 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 0.00 0.81 -0.27 4.04 8.00 -1.26 -5.02 116.55 122.85 1s3a n ASP 60 Ca 0.00 -0.35 -0.10 0.00 0.71 0.00 0.00 54.79 55.05 1s3a n ASP 60 Cb 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 41.12 41.02 1s3a n ASP 60 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 1s3a h VAL 61 N 0.14 0.00 0.00 2.53 2.07 -1.99 -3.46 116.25 115.53 1s3a h VAL 61 Ca 0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 1s3a h VAL 61 Cb 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 29.77 1s3a h VAL 61 CO 0.00 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.59 1s3a n GLN 62 N -4.88 0.00 -3.72 1.57 1.13 -1.26 -3.47 117.38 106.75 1s3a n GLN 62 Ca 0.00 0.00 -0.37 0.00 -1.94 0.00 0.00 57.00 54.69 1s3a n GLN 62 Cb 0.24 0.00 -0.10 0.00 0.11 0.00 0.00 30.24 30.49 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 -0.40 2.26 -0.12 -1.09 0.04 -1.26 -4.32 135.00 130.12 1s3a s PRO 63 Ca 0.00 -2.03 -0.03 0.00 0.04 0.00 0.00 61.00 58.98 1s3a s PRO 63 Cb 0.00 -3.69 -0.03 0.00 0.04 0.00 0.00 34.50 30.82 1s3a s PRO 63 CO 0.00 -1.12 -0.02 0.15 0.04 0.00 0.00 177.00 176.05 1s3a s LYS 64 N 0.80 3.28 -0.47 4.56 3.01 -0.71 0.18 119.74 130.39 1s3a s LYS 64 Ca 0.11 -0.46 -0.10 0.00 -1.01 0.00 0.00 55.97 54.51 1s3a s LYS 64 Cb -0.22 -2.85 0.11 0.00 -1.01 0.00 0.00 37.83 33.86 1s3a s LYS 64 CO -0.04 0.50 0.34 -1.17 0.51 0.00 0.00 175.35 175.50 1s3a s LEU 65 N -0.34 5.64 0.03 3.17 2.96 0.10 -0.45 118.68 129.79 1s3a s LEU 65 Ca 0.06 -1.83 -0.21 0.00 -0.22 0.00 0.00 54.13 51.93 1s3a s LEU 65 Cb -0.12 -2.02 -0.06 0.00 0.50 0.00 0.00 46.19 44.49 1s3a s LEU 65 CO 0.02 -0.68 0.62 0.86 -1.32 0.00 0.00 176.35 175.86 1s3a s TRP 66 N 1.39 3.73 -0.01 5.38 -0.11 -0.01 -0.08 118.94 129.23 1s3a s TRP 66 Ca 0.05 1.27 0.00 0.00 1.22 0.00 0.00 56.10 58.65 1s3a s TRP 66 Cb -0.26 -2.62 0.01 0.00 -1.50 0.00 0.00 33.47 29.10 1s3a s TRP 66 CO 0.00 0.40 -0.00 0.00 -4.62 0.00 0.00 176.95 172.73 1s3a s ALA 67 N -0.42 0.09 -0.36 5.86 0.00 0.18 0.12 121.76 127.23 1s3a s ALA 67 Ca 0.32 0.02 0.00 0.00 0.00 0.00 0.00 51.96 52.30 1s3a s ALA 67 Cb -0.19 -0.07 0.12 0.00 0.00 0.00 0.00 23.12 22.98 1s3a s ALA 67 CO 0.19 -0.01 0.16 0.50 0.00 0.00 0.00 175.76 176.60 1s3a s ARG 68 N 0.20 0.89 0.63 0.00 6.06 0.24 -1.05 118.95 125.93 1s3a s ARG 68 Ca -0.02 -1.43 -0.13 0.00 -2.50 0.00 0.00 55.73 51.65 1s3a s ARG 68 Cb -0.03 -2.03 -0.02 0.00 0.06 0.00 0.00 34.95 32.93 1s3a s ARG 68 CO -0.01 -1.07 1.05 0.71 -2.50 0.00 0.00 175.30 173.48 1s3a s TYR 69 N 1.11 3.09 -2.03 5.12 2.02 0.33 -0.73 117.35 126.27 1s3a s TYR 69 Ca 0.13 1.46 0.09 0.00 -0.37 0.00 0.00 57.07 58.39 1s3a s TYR 69 Cb -0.20 -2.93 0.31 0.00 -0.40 0.00 0.00 41.96 38.73 1s3a s TYR 69 CO -0.13 -1.10 1.24 0.00 -1.57 0.00 0.00 175.55 173.98 1s3a n ALA 70 N -2.50 2.48 1.66 3.71 0.00 -1.26 -1.31 120.51 123.28 1s3a n ALA 70 Ca 0.08 -0.40 0.15 0.00 0.00 0.00 0.00 53.44 53.27 1s3a n ALA 70 Cb 0.53 -1.01 0.75 0.00 0.00 0.00 0.00 19.45 19.72 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 0.14 0.00 -2.95 0.00 3.72 -1.26 -4.90 117.46 112.20 1s3a n PHE 71 Ca 0.09 0.00 -0.11 0.00 -0.05 0.00 0.00 57.45 57.38 1s3a n PHE 71 Cb 0.20 -0.09 0.04 0.00 -0.94 0.00 0.00 39.48 38.69 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 1.15 0.15 3.27 1.37 0.00 -0.43 -5.03 105.19 105.68 1s3a n GLY 72 Ca 0.19 -0.20 -0.15 0.00 0.00 0.00 0.00 46.02 45.86 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 -5.37 1.19 0.34 1.61 -0.21 -1.21 -4.99 119.66 111.02 1s3a s GLN 73 Ca 0.21 -1.57 0.04 0.00 0.02 0.00 0.00 55.36 54.05 1s3a s GLN 73 Cb -0.09 -0.45 -0.03 0.00 1.00 0.00 0.00 33.01 33.44 1s3a s GLN 73 CO 0.37 -0.09 0.17 -1.83 -2.12 0.00 0.00 175.29 171.79 1s3a s GLU 74 N -3.87 1.73 -0.16 2.91 1.03 -1.26 -0.51 118.70 118.57 1s3a s GLU 74 Ca 0.24 -2.01 -0.30 0.00 0.03 0.00 0.00 54.97 52.93 1s3a s GLU 74 Cb 0.05 -0.21 0.13 0.00 -0.80 0.00 0.00 34.13 33.31 1s3a s GLU 74 CO 0.05 -0.49 1.01 -0.08 -1.33 0.00 0.00 175.26 174.43 1s3a s THR 75 N -3.45 0.00 -0.35 1.83 -1.32 -0.22 -4.94 115.64 107.20 1s3a s THR 75 Ca 0.33 0.00 0.01 0.00 -1.21 0.00 0.00 61.69 60.82 1s3a s THR 75 Cb 0.04 -1.00 0.15 0.00 -1.51 0.00 0.00 72.50 70.17 1s3a s THR 75 CO 0.18 0.00 0.31 0.54 -2.21 0.00 0.00 174.62 173.45 1s3a s ASN 76 N -1.15 1.75 -0.16 8.08 2.20 -1.14 0.51 114.94 125.03 1s3a s ASN 76 Ca -0.01 -1.56 -0.12 0.00 -0.94 0.00 0.00 52.86 50.24 1s3a s ASN 76 Cb -0.00 0.30 0.05 0.00 -2.00 0.00 0.00 41.25 39.60 1s3a s ASN 76 CO 0.01 -0.30 0.40 0.54 -2.94 0.00 0.00 177.10 174.81 1s3a s VAL 77 N 1.54 -0.01 -0.53 3.54 0.11 0.88 -4.68 120.40 121.25 1s3a s VAL 77 Ca 0.15 0.05 -0.40 0.00 -2.93 0.00 0.00 61.98 58.86 1s3a s VAL 77 Cb -0.17 -0.58 -0.17 0.00 -1.53 0.00 0.00 36.38 33.93 1s3a s VAL 77 CO -0.09 0.02 2.23 -2.65 -3.33 0.00 0.00 175.10 171.28 1s3a n PRO 78 N 3.55 0.30 -0.83 1.54 -0.02 -1.17 0.02 135.00 138.39 1s3a n PRO 78 Ca -0.18 0.07 -0.05 0.00 -2.02 0.00 0.00 63.50 61.32 1s3a n PRO 78 Cb 0.56 -1.80 0.22 0.00 -0.02 0.00 0.00 33.50 32.47 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 8.72 4.79 -0.33 2.45 -0.00 0.13 -4.84 117.00 127.92 1s3a n LEU 79 Ca 0.52 -3.52 0.02 0.00 -0.00 0.00 0.00 56.01 53.04 1s3a n LEU 79 Cb 0.05 -0.67 0.09 0.00 -0.00 0.00 0.00 43.42 42.89 1s3a n LEU 79 CO 0.85 1.04 0.65 -1.13 -0.00 0.00 0.00 177.39 178.80 1s3a h ASN 80 N 1.39 -1.04 -0.16 1.45 -0.00 -1.88 -1.72 115.58 113.61 1s3a h ASN 80 Ca 0.25 0.28 0.00 0.00 -0.00 0.00 0.00 56.30 56.83 1s3a h ASN 80 Cb 1.91 0.62 0.00 0.00 -0.00 0.00 0.00 38.32 40.85 1s3a h ASN 80 CO 0.52 -0.30 0.00 0.59 -0.00 0.00 0.00 177.43 178.25 1s3a n ASN 81 N -5.54 2.08 -4.34 1.15 3.02 -1.26 -4.56 115.26 105.81 1s3a n ASN 81 Ca 0.12 -2.21 -0.32 0.00 -0.03 0.00 0.00 54.58 52.14 1s3a n ASN 81 Cb 0.43 -0.48 -0.15 0.00 -0.61 0.00 0.00 39.78 38.97 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 -1.53 2.62 0.85 3.10 0.08 -0.65 -5.07 117.98 117.39 1s3a s PHE 82 Ca 0.15 -0.61 -0.12 0.00 0.12 0.00 0.00 56.93 56.47 1s3a s PHE 82 Cb 0.11 -1.69 0.10 0.00 -0.57 0.00 0.00 43.02 40.97 1s3a s PHE 82 CO 0.05 -0.14 1.18 -1.12 -0.10 0.00 0.00 175.22 175.09 1s3a s SER 83 N -0.09 4.13 0.14 1.36 0.01 -1.26 -3.82 113.70 114.17 1s3a s SER 83 Ca -0.04 0.78 -0.27 0.00 1.31 0.00 0.00 55.95 57.74 1s3a s SER 83 Cb -0.14 -1.26 -0.02 0.00 0.21 0.00 0.00 66.02 64.81 1s3a s SER 83 CO 0.04 -2.14 1.60 0.00 0.41 0.00 0.00 173.24 173.15 1s3a h ALA 84 N -1.22 -0.42 -0.01 1.44 0.00 -1.82 0.45 119.26 117.69 1s3a h ALA 84 Ca -0.47 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.46 1s3a h ALA 84 Cb 1.32 0.68 -0.00 0.00 0.00 0.00 0.00 17.79 19.79 1s3a h ALA 84 CO 0.63 -0.83 0.01 -0.44 0.00 0.00 0.00 179.25 178.61 1s3a h ASP 85 N -0.41 0.02 -0.45 0.00 5.19 -1.94 -1.75 116.42 117.07 1s3a h ASP 85 Ca 0.10 -0.09 -0.06 0.00 -0.62 0.00 0.00 57.03 56.36 1s3a h ASP 85 Cb 0.57 -0.00 -0.02 0.00 0.18 0.00 0.00 39.33 40.06 1s3a h ASP 85 CO -0.39 0.10 0.05 -0.61 -3.12 0.00 0.00 179.24 175.27 1s3a h GLN 86 N -0.07 0.77 -0.44 3.56 -0.00 -1.82 -0.19 115.11 116.91 1s3a h GLN 86 Ca 0.00 -0.22 0.01 0.00 -0.00 0.00 0.00 58.65 58.45 1s3a h GLN 86 Cb 0.09 -0.08 -0.03 0.00 0.00 0.00 0.00 27.48 27.46 1s3a h GLN 86 CO -0.00 0.80 0.28 -0.39 0.00 0.00 0.00 178.83 179.51 1s3a h VAL 87 N 0.62 1.08 -0.50 2.39 -1.51 0.01 0.55 116.25 118.89 1s3a h VAL 87 Ca 0.14 -0.19 -0.07 0.00 -1.23 0.00 0.00 66.70 65.34 1s3a h VAL 87 Cb 0.41 0.47 -0.02 0.00 -2.13 0.00 0.00 31.29 30.02 1s3a h VAL 87 CO 0.01 0.10 0.02 0.71 -1.23 0.00 0.00 177.57 177.19 1s3a h THR 88 N 0.56 1.24 0.16 7.19 1.35 -0.67 0.47 112.91 123.22 1s3a h THR 88 Ca 0.17 -0.99 -0.31 0.00 -0.55 0.00 0.00 66.41 64.72 1s3a h THR 88 Cb -0.03 0.84 0.03 0.00 -1.73 0.00 0.00 68.15 67.26 1s3a h THR 88 CO -0.06 0.35 -1.32 -0.09 -0.25 0.00 0.00 175.52 174.16 1s3a h ARG 89 N 0.78 0.61 -0.50 4.72 9.65 -0.85 -1.68 114.38 127.11 1s3a h ARG 89 Ca 0.15 -0.87 -0.04 0.00 -1.10 0.00 0.00 59.98 58.12 1s3a h ARG 89 Cb 0.44 0.30 -0.02 0.00 -1.39 0.00 0.00 29.97 29.30 1s3a h ARG 89 CO 0.02 1.40 0.13 0.00 2.80 0.00 0.00 179.97 184.32 1s3a h ALA 90 N 0.25 1.29 0.24 2.80 0.00 0.45 0.32 119.26 124.61 1s3a h ALA 90 Ca -0.21 -0.18 0.01 0.00 0.00 0.00 0.00 54.91 54.52 1s3a h ALA 90 Cb 2.00 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 19.55 1s3a h ALA 90 CO 0.25 0.50 -0.34 -0.07 0.00 0.00 0.00 179.25 179.59 1s3a h LEU 91 N 0.73 -0.96 -0.81 0.00 4.07 0.05 0.30 115.31 118.69 1s3a h LEU 91 Ca 0.16 0.10 0.07 0.00 0.08 0.00 0.00 57.88 58.30 1s3a h LEU 91 Cb 0.26 0.34 -0.07 0.00 1.08 0.00 0.00 40.66 42.28 1s3a h LEU 91 CO -0.00 -0.46 0.48 -0.08 -1.08 0.00 0.00 178.44 177.30 1s3a h GLU 92 N -0.65 0.83 0.20 1.13 4.81 -0.68 0.35 114.58 120.56 1s3a h GLU 92 Ca 0.00 -0.05 -0.00 0.00 -0.13 0.00 0.00 59.36 59.18 1s3a h GLU 92 Cb 0.63 -0.19 -0.01 0.00 0.63 0.00 0.00 28.75 29.81 1s3a h GLU 92 CO -0.13 0.55 -0.26 -0.91 -0.73 0.00 0.00 179.01 177.53 1s3a h ASN 93 N 0.85 -0.73 -0.61 1.04 2.35 0.03 -0.55 115.58 117.96 1s3a h ASN 93 Ca 0.37 0.06 0.07 0.00 -0.55 0.00 0.00 56.30 56.26 1s3a h ASN 93 Cb 0.25 0.25 -0.06 0.00 0.05 0.00 0.00 38.32 38.81 1s3a h ASN 93 CO -0.20 -0.32 0.28 -0.37 -1.65 0.00 0.00 177.43 175.17 1s3a h VAL 94 N -0.47 0.88 0.00 2.81 -1.51 0.32 0.03 116.25 118.31 1s3a h VAL 94 Ca -0.02 -0.18 -0.31 0.00 -1.23 0.00 0.00 66.70 64.96 1s3a h VAL 94 Cb 0.43 0.31 -0.05 0.00 -2.13 0.00 0.00 31.29 29.84 1s3a h VAL 94 CO -0.06 0.10 -1.84 0.00 -1.23 0.00 0.00 177.57 174.53 1s3a n LEU 95 N -4.90 0.77 0.18 4.19 -0.00 0.11 -0.28 117.00 117.08 1s3a n LEU 95 Ca 0.08 0.34 0.10 0.00 -0.00 0.00 0.00 56.01 56.52 1s3a n LEU 95 Cb 0.21 0.19 0.12 0.00 -0.00 0.00 0.00 43.42 43.94 1s3a n LEU 95 CO 0.26 0.42 0.61 0.28 -0.00 0.00 0.00 177.39 178.96 1s3a h SER 96 N 0.00 0.00 0.00 1.45 0.02 -1.08 -3.36 113.55 110.58 1s3a h SER 96 Ca -0.34 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.61 1s3a h SER 96 Cb 2.06 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 64.59 1s3a h SER 96 CO 0.07 0.09 -0.01 0.61 -1.14 0.00 0.00 176.83 176.44 1s3a n GLY 97 N 1.14 -0.73 0.12 -3.77 0.00 -0.68 -4.88 105.19 96.38 1s3a n GLY 97 Ca 0.03 -0.01 -0.15 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.05 0.67 0.00 1.61 0.00 0.61 -4.91 118.16 116.10 1s3a n LYS 98 Ca -0.01 0.11 0.04 0.00 0.00 0.00 0.00 58.31 58.45 1s3a n LYS 98 Cb 0.44 -1.55 0.22 0.00 0.00 0.00 0.00 35.03 34.14 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40