#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 -0.08 0.06 0.99 0.05 -1.15 -4.46 118.68 114.08 1s3a s LEU 16 Ca 0.00 -0.87 0.18 0.00 0.05 0.00 0.00 54.13 53.48 1s3a s LEU 16 Cb 0.00 2.70 -0.14 0.00 -2.05 0.00 0.00 46.19 46.70 1s3a s LEU 16 CO 0.00 -1.48 0.78 0.54 -0.55 0.00 0.00 176.35 175.64 1s3a n ARG 17 N -0.49 0.62 -3.62 1.48 5.12 -0.21 -4.59 116.66 114.99 1s3a n ARG 17 Ca -0.06 0.17 -0.12 0.00 -1.93 0.00 0.00 57.85 55.91 1s3a n ARG 17 Cb 0.60 -1.78 -0.07 0.00 -1.16 0.00 0.00 32.46 30.05 1s3a n ARG 17 CO 0.00 0.00 0.00 -1.83 -1.93 0.00 0.00 177.63 173.87 1s3a s GLU 18 N -2.98 0.72 -0.25 5.56 1.03 0.06 -4.74 118.70 118.10 1s3a s GLU 18 Ca -0.03 0.70 0.03 0.00 0.03 0.00 0.00 54.97 55.69 1s3a s GLU 18 Cb 0.09 0.35 0.06 0.00 -0.80 0.00 0.00 34.13 33.83 1s3a s GLU 18 CO 0.82 -0.12 -0.11 0.42 -1.33 0.00 0.00 175.26 174.93 1s3a s ILE 19 N 0.02 2.13 -0.40 1.83 -1.09 -0.39 -1.33 121.20 121.98 1s3a s ILE 19 Ca -0.00 -1.57 -0.06 0.00 -2.23 0.00 0.00 60.65 56.78 1s3a s ILE 19 Cb -0.04 -2.23 0.08 0.00 -1.58 0.00 0.00 42.46 38.69 1s3a s ILE 19 CO -0.01 0.01 0.20 -0.13 -1.23 0.00 0.00 174.94 173.79 1s3a s ARG 20 N 1.13 2.43 -0.13 2.79 0.52 0.10 -0.73 118.95 125.06 1s3a s ARG 20 Ca -0.08 -1.51 -0.29 0.00 -0.52 0.00 0.00 55.73 53.33 1s3a s ARG 20 Cb -0.19 -3.64 -0.03 0.00 0.52 0.00 0.00 34.95 31.61 1s3a s ARG 20 CO -0.06 -0.93 1.39 0.42 0.02 0.00 0.00 175.30 176.14 1s3a s ILE 21 N 1.33 4.06 -0.29 1.52 1.01 0.11 0.09 121.20 129.03 1s3a s ILE 21 Ca 0.03 1.28 -0.20 0.00 0.00 0.00 0.00 60.65 61.75 1s3a s ILE 21 Cb -0.22 -3.83 -0.01 0.00 0.01 0.00 0.00 42.46 38.41 1s3a s ILE 21 CO 0.00 -0.11 0.63 -1.00 0.00 0.00 0.00 174.94 174.46 1s3a s HIS 22 N 3.66 3.24 0.00 3.97 3.76 0.50 0.67 115.29 131.09 1s3a s HIS 22 Ca 0.61 0.68 0.00 0.00 -0.15 0.00 0.00 55.06 56.19 1s3a s HIS 22 Cb -0.25 -2.94 0.00 0.00 1.11 0.00 0.00 32.58 30.49 1s3a s HIS 22 CO 0.19 -0.42 0.00 1.28 -0.85 0.00 0.00 174.74 174.94 1s3a n LEU 23 N 5.83 0.00 -1.18 0.89 4.77 0.11 -1.03 117.00 126.40 1s3a n LEU 23 Ca -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.97 1s3a n LEU 23 Cb 0.49 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.58 1s3a n LEU 23 CO 0.45 0.00 0.00 0.00 -1.33 0.00 0.00 177.39 176.51 1s3a s GLN 25 N -0.39 2.70 0.09 0.00 2.00 -1.26 -4.46 119.66 118.35 1s3a s GLN 25 Ca 0.00 1.67 0.00 0.00 -2.00 0.00 0.00 55.36 55.03 1s3a s GLN 25 Cb 0.00 -4.45 0.00 0.00 0.80 0.00 0.00 33.01 29.36 1s3a s GLN 25 CO 0.00 -2.59 0.00 -2.13 -0.50 0.00 0.00 175.29 170.07 1s3a n ARG 26 N 8.86 0.00 -2.63 1.67 0.00 -1.26 -5.11 116.66 118.19 1s3a n ARG 26 Ca 0.32 0.00 -0.16 0.00 -0.00 0.00 0.00 57.85 58.01 1s3a n ARG 26 Cb 0.49 0.00 0.06 0.00 0.00 0.00 0.00 32.46 33.01 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 -2.76 1.74 -3.31 6.15 7.64 -1.13 -4.95 113.62 116.99 1s3a n SER 27 Ca 0.00 -2.27 -0.34 0.00 1.01 0.00 0.00 58.87 57.28 1s3a n SER 27 Cb 0.00 -0.35 -0.11 0.00 -1.01 0.00 0.00 64.21 62.75 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 -2.04 0.00 -3.02 1.43 -0.02 -1.26 -4.71 135.00 125.38 1s3a n PRO 28 Ca 0.13 0.00 -0.20 0.00 -2.02 0.00 0.00 63.50 61.42 1s3a n PRO 28 Cb 0.49 -1.12 0.07 0.00 -0.02 0.00 0.00 33.50 32.92 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 5.00 1.98 3.34 -1.23 0.00 -1.26 -4.41 105.19 108.61 1s3a n GLY 29 Ca 0.47 -2.23 -0.32 0.00 0.00 0.00 0.00 46.02 43.94 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 -4.63 3.43 0.04 1.61 0.01 -1.26 -4.96 113.70 107.93 1s3a s SER 30 Ca 0.61 -0.40 0.13 0.00 1.31 0.00 0.00 55.95 57.60 1s3a s SER 30 Cb -0.05 -0.88 -0.18 0.00 0.21 0.00 0.00 66.02 65.13 1s3a s SER 30 CO 0.39 0.27 0.86 0.06 0.41 0.00 0.00 173.24 175.23 1s3a h GLN 31 N 5.89 0.00 0.00 12.44 3.07 -1.88 -1.57 115.11 133.06 1s3a h GLN 31 Ca -0.36 0.00 -0.11 0.00 0.09 0.00 0.00 58.65 58.26 1s3a h GLN 31 Cb 1.17 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 28.71 1s3a h GLN 31 CO 0.49 0.50 -0.54 0.78 0.09 0.00 0.00 178.83 180.15 1s3a h GLY 32 N 3.50 0.00 0.53 0.06 0.00 -1.90 0.39 103.07 105.64 1s3a h GLY 32 Ca -0.19 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.06 1s3a h GLY 32 CO 0.07 0.00 -0.31 -0.24 0.00 0.00 0.00 176.54 176.07 1s3a h VAL 33 N 0.00 1.51 -0.96 4.60 3.04 -1.73 -1.14 116.25 121.58 1s3a h VAL 33 Ca -0.01 -1.93 0.11 0.00 -1.01 0.00 0.00 66.70 63.87 1s3a h VAL 33 Cb 0.99 2.68 -0.13 0.00 -2.01 0.00 0.00 31.29 32.82 1s3a h VAL 33 CO 0.07 0.53 -0.49 -1.14 -1.01 0.00 0.00 177.57 175.54 1s3a n ARG 34 N -4.46 -0.34 -0.04 4.17 0.63 -0.60 0.68 116.66 116.70 1s3a n ARG 34 Ca -0.10 1.46 -0.08 0.00 -0.92 0.00 0.00 57.85 58.21 1s3a n ARG 34 Cb 0.52 -2.16 -0.02 0.00 0.45 0.00 0.00 32.46 31.26 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 -0.51 -0.09 6.15 3.32 -0.90 0.77 116.42 125.16 1s3a h ASP 35 Ca 0.23 0.10 0.04 0.00 0.02 0.00 0.00 57.03 57.42 1s3a h ASP 35 Cb 0.47 0.26 -0.06 0.00 0.22 0.00 0.00 39.33 40.21 1s3a h ASP 35 CO -0.92 -0.20 -0.46 0.15 -1.72 0.00 0.00 179.24 176.08 1s3a h PHE 36 N -0.16 -1.34 -0.77 4.55 3.04 0.22 0.27 116.94 122.74 1s3a h PHE 36 Ca 0.12 0.05 0.15 0.00 3.98 0.00 0.00 57.97 62.27 1s3a h PHE 36 Cb 0.35 0.60 -0.10 0.00 2.56 0.00 0.00 35.95 39.36 1s3a h PHE 36 CO -0.31 -0.51 0.31 0.82 -2.02 0.00 0.00 178.31 176.60 1s3a h ILE 37 N -0.56 0.65 0.00 1.41 1.08 0.14 0.85 117.51 121.08 1s3a h ILE 37 Ca 0.05 -0.16 -0.31 0.00 -0.39 0.00 0.00 64.86 64.06 1s3a h ILE 37 Cb 0.66 0.16 -0.05 0.00 -3.07 0.00 0.00 36.82 34.52 1s3a h ILE 37 CO -0.39 0.08 -2.02 -1.84 -0.69 0.00 0.00 178.15 173.30 1s3a n GLU 38 N -5.00 0.39 0.11 2.37 0.28 0.15 -3.95 120.64 115.00 1s3a n GLU 38 Ca 0.15 0.17 -0.23 0.00 -0.16 0.00 0.00 57.16 57.09 1s3a n GLU 38 Cb 0.43 -1.15 -0.15 0.00 1.43 0.00 0.00 31.44 32.00 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 0.46 0.00 3.44 3.64 -0.71 -3.35 116.57 119.39 1s3a h LYS 39 Ca -0.46 -0.78 0.00 0.00 -1.27 0.00 0.00 60.65 58.14 1s3a h LYS 39 Cb 1.41 0.29 0.00 0.00 -0.41 0.00 0.00 32.23 33.52 1s3a h LYS 39 CO -0.28 1.37 -1.59 -2.13 -2.27 0.00 0.00 179.45 174.55 1s3a n ARG 40 N -3.64 0.43 0.00 1.90 3.00 0.45 -4.68 116.66 114.12 1s3a n ARG 40 Ca -0.20 -0.11 0.00 0.00 -0.00 0.00 0.00 57.85 57.54 1s3a n ARG 40 Cb 1.09 -1.53 0.00 0.00 0.00 0.00 0.00 32.46 32.02 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 -2.02 0.00 0.02 -0.14 9.36 0.28 0.63 117.16 125.29 1s3a n TYR 41 Ca -0.01 0.00 0.06 0.00 3.32 0.00 0.00 57.90 61.27 1s3a n TYR 41 Cb 0.49 -0.36 0.47 0.00 -0.63 0.00 0.00 39.34 39.30 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 1.05 0.00 2.97 3.04 -1.85 0.96 116.25 122.42 1s3a h VAL 42 Ca 0.00 -0.16 -0.11 0.00 -1.01 0.00 0.00 66.70 65.43 1s3a h VAL 42 Cb 0.00 0.56 -0.02 0.00 -2.01 0.00 0.00 31.29 29.82 1s3a h VAL 42 CO 0.00 0.08 -0.51 -0.33 -1.01 0.00 0.00 177.57 175.80 1s3a h GLU 43 N 0.45 0.00 0.00 4.17 4.39 -1.19 -0.26 114.58 122.15 1s3a h GLU 43 Ca 0.15 0.00 -0.09 0.00 0.34 0.00 0.00 59.36 59.76 1s3a h GLU 43 Cb 0.05 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.69 1s3a h GLU 43 CO -0.04 0.51 -0.84 1.37 -1.16 0.00 0.00 179.01 178.85 1s3a h LEU 44 N 0.00 0.00 -0.32 1.33 8.10 0.24 0.64 115.31 125.29 1s3a h LEU 44 Ca -0.01 0.00 -0.18 0.00 0.11 0.00 0.00 57.88 57.80 1s3a h LEU 44 Cb 1.08 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 41.30 1s3a h LEU 44 CO 0.07 0.35 -0.55 0.50 -4.11 0.00 0.00 178.44 174.69 1s3a h LYS 45 N 0.00 0.84 0.07 0.17 3.64 -0.71 -1.49 116.57 119.10 1s3a h LYS 45 Ca -0.06 -0.54 -0.27 0.00 -1.27 0.00 0.00 60.65 58.52 1s3a h LYS 45 Cb 1.31 0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 33.18 1s3a h LYS 45 CO 0.04 1.17 -1.32 1.57 -2.27 0.00 0.00 179.45 178.63 1s3a h LYS 46 N 0.64 0.15 0.00 1.90 2.10 -1.05 -3.35 116.57 116.96 1s3a h LYS 46 Ca 0.01 -0.26 -0.06 0.00 -2.00 0.00 0.00 60.65 58.35 1s3a h LYS 46 Cb 1.16 0.10 -0.01 0.00 -0.90 0.00 0.00 32.23 32.57 1s3a h LYS 46 CO 0.12 1.03 -0.81 0.00 -2.00 0.00 0.00 179.45 177.79 1s3a h ALA 47 N 0.73 0.67 -2.72 0.07 0.00 -0.90 -3.36 119.26 113.74 1s3a h ALA 47 Ca -0.15 -0.29 -0.61 0.00 0.00 0.00 0.00 54.91 53.86 1s3a h ALA 47 Cb 1.93 0.06 -0.42 0.00 0.00 0.00 0.00 17.79 19.36 1s3a h ALA 47 CO 0.15 0.33 -0.60 0.09 0.00 0.00 0.00 179.25 179.23 1s3a n ASN 48 N -2.91 3.19 0.02 0.00 4.13 -0.56 -4.96 115.26 114.17 1s3a n ASN 48 Ca -0.01 -3.28 -0.12 0.00 1.68 0.00 0.00 54.58 52.85 1s3a n ASN 48 Cb 0.65 -0.72 -0.07 0.00 -1.54 0.00 0.00 39.78 38.09 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 4.92 0.03 -0.92 3.52 0.13 -1.73 -2.51 132.00 135.44 1s3a h PRO 49 Ca 0.17 -0.01 -0.15 0.00 -0.87 0.00 0.00 66.00 65.14 1s3a h PRO 49 Cb 0.72 -0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.76 1s3a h PRO 49 CO 0.75 0.16 0.19 -3.47 -0.23 0.00 0.00 178.00 175.40 1s3a n ASP 50 N -5.01 3.31 -4.01 1.44 2.03 -1.26 -4.59 116.55 108.47 1s3a n ASP 50 Ca -0.07 -2.64 -0.31 0.00 0.52 0.00 0.00 54.79 52.29 1s3a n ASP 50 Cb 0.09 -0.63 -0.14 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 -1.46 4.68 0.11 -2.67 1.98 -0.95 -0.36 118.68 120.01 1s3a s LEU 51 Ca 0.26 -2.39 -0.35 0.00 -2.89 0.00 0.00 54.13 48.76 1s3a s LEU 51 Cb 0.21 -1.64 -0.14 0.00 0.66 0.00 0.00 46.19 45.28 1s3a s LEU 51 CO 0.06 -0.35 1.55 -2.65 -1.89 0.00 0.00 176.35 173.08 1s3a n PRO 52 N 3.95 1.90 -3.65 0.98 -0.02 -1.26 -4.89 135.00 132.00 1s3a n PRO 52 Ca 0.04 0.69 -0.39 0.00 -2.02 0.00 0.00 63.50 61.82 1s3a n PRO 52 Cb 0.39 -2.43 -0.10 0.00 -0.02 0.00 0.00 33.50 31.35 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 1.15 3.81 -0.05 4.25 -1.09 -1.26 -1.26 121.20 126.75 1s3a s ILE 53 Ca 0.82 -1.90 0.03 0.00 -2.23 0.00 0.00 60.65 57.36 1s3a s ILE 53 Cb -0.75 -3.55 0.01 0.00 -1.58 0.00 0.00 42.46 36.58 1s3a s ILE 53 CO 0.42 -0.74 -0.12 -0.76 -1.23 0.00 0.00 174.94 172.51 1s3a s LEU 54 N 1.27 1.71 -0.23 2.97 1.43 0.09 -5.03 118.68 120.89 1s3a s LEU 54 Ca 0.07 -0.28 -0.18 0.00 -1.03 0.00 0.00 54.13 52.71 1s3a s LEU 54 Cb -0.25 -0.78 -0.03 0.00 0.03 0.00 0.00 46.19 45.16 1s3a s LEU 54 CO -0.02 0.06 0.49 -0.63 0.23 0.00 0.00 176.35 176.48 1s3a s ILE 55 N 0.46 5.11 0.38 -0.59 1.09 -1.26 0.04 121.20 126.44 1s3a s ILE 55 Ca -0.10 0.87 0.04 0.00 -1.10 0.00 0.00 60.65 60.35 1s3a s ILE 55 Cb -0.14 -3.81 -0.05 0.00 -1.06 0.00 0.00 42.46 37.40 1s3a s ILE 55 CO 0.03 0.15 0.06 -0.13 -0.10 0.00 0.00 174.94 174.94 1s3a s ARG 56 N 1.90 1.85 0.76 2.79 1.81 0.21 -4.90 118.95 123.37 1s3a s ARG 56 Ca 0.22 -2.08 -0.10 0.00 -1.72 0.00 0.00 55.73 52.05 1s3a s ARG 56 Cb -0.15 -1.05 0.07 0.00 -0.45 0.00 0.00 34.95 33.36 1s3a s ARG 56 CO 0.09 -0.25 1.10 -1.21 -0.68 0.00 0.00 175.30 174.36 1s3a s GLU 57 N -3.82 2.13 0.99 3.54 2.02 -1.26 0.09 118.70 122.40 1s3a s GLU 57 Ca 0.29 -0.01 -0.13 0.00 0.02 0.00 0.00 54.97 55.15 1s3a s GLU 57 Cb 0.07 -2.05 0.11 0.00 0.10 0.00 0.00 34.13 32.36 1s3a s GLU 57 CO 0.14 -1.40 0.64 0.00 0.02 0.00 0.00 175.26 174.66 1s3a n SER 59 N -2.65 0.00 -4.25 0.00 3.41 -1.26 -4.95 113.62 103.92 1s3a n SER 59 Ca 0.07 0.00 -0.43 0.00 -0.26 0.00 0.00 58.87 58.25 1s3a n SER 59 Cb 0.54 0.04 -0.04 0.00 -0.26 0.00 0.00 64.21 64.49 1s3a n SER 59 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1s3a s ASP 60 N 0.68 6.50 0.00 4.04 1.01 -1.26 -4.84 116.67 122.80 1s3a s ASP 60 Ca 0.00 -3.13 0.00 0.00 0.71 0.00 0.00 52.55 50.13 1s3a s ASP 60 Cb 0.00 -2.10 0.00 0.00 1.01 0.00 0.00 42.92 41.83 1s3a s ASP 60 CO 0.00 -0.40 0.00 0.52 0.21 0.00 0.00 175.17 175.50 1s3a n VAL 61 N 3.28 0.00 0.00 -1.27 0.31 -1.26 -4.34 118.33 115.05 1s3a n VAL 61 Ca 0.17 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.50 1s3a n VAL 61 Cb 0.42 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.35 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 0.00 0.00 -3.58 5.55 0.00 -1.26 -2.83 117.38 115.26 1s3a n GLN 62 Ca 0.00 0.00 -0.40 0.00 -0.00 0.00 0.00 57.00 56.60 1s3a n GLN 62 Cb 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 30.24 30.15 1s3a n GLN 62 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.06 175.81 1s3a s PRO 63 N -0.95 2.43 0.14 3.69 0.04 -1.26 -3.96 135.00 135.14 1s3a s PRO 63 Ca 0.00 -1.75 0.10 0.00 0.04 0.00 0.00 61.00 59.39 1s3a s PRO 63 Cb 0.00 -3.88 -0.04 0.00 0.04 0.00 0.00 34.50 30.62 1s3a s PRO 63 CO 0.00 -1.17 -0.24 0.15 0.04 0.00 0.00 177.00 175.78 1s3a s LYS 64 N 1.34 1.37 -0.30 4.56 3.01 -0.20 -0.12 119.74 129.41 1s3a s LYS 64 Ca 0.06 -1.37 -0.12 0.00 -1.01 0.00 0.00 55.97 53.53 1s3a s LYS 64 Cb -0.26 -1.75 -0.04 0.00 -1.01 0.00 0.00 37.83 34.78 1s3a s LYS 64 CO -0.01 0.40 0.24 -0.51 0.51 0.00 0.00 175.35 175.98 1s3a s LEU 65 N -2.24 4.16 -0.43 3.17 2.01 0.21 -0.37 118.68 125.19 1s3a s LEU 65 Ca 0.14 -0.07 -0.20 0.00 0.01 0.00 0.00 54.13 54.02 1s3a s LEU 65 Cb -0.09 -2.19 0.02 0.00 0.01 0.00 0.00 46.19 43.94 1s3a s LEU 65 CO 0.07 -0.13 0.62 0.86 1.01 0.00 0.00 176.35 178.78 1s3a s TRP 66 N 1.82 3.08 -0.12 0.29 -0.11 0.11 0.34 118.94 124.35 1s3a s TRP 66 Ca 0.08 -0.06 -0.01 0.00 1.22 0.00 0.00 56.10 57.33 1s3a s TRP 66 Cb -0.16 -3.28 -0.02 0.00 -1.50 0.00 0.00 33.47 28.50 1s3a s TRP 66 CO 0.11 -0.83 -0.09 0.00 -4.62 0.00 0.00 176.95 171.51 1s3a s ALA 67 N 2.74 2.80 -0.31 5.86 0.00 0.16 0.02 121.76 133.03 1s3a s ALA 67 Ca 0.22 -0.88 -0.02 0.00 0.00 0.00 0.00 51.96 51.28 1s3a s ALA 67 Cb -0.14 -1.30 0.10 0.00 0.00 0.00 0.00 23.12 21.78 1s3a s ALA 67 CO 0.18 0.32 0.13 0.50 0.00 0.00 0.00 175.76 176.89 1s3a s ARG 68 N 0.05 0.44 0.40 0.00 6.06 -0.44 -1.03 118.95 124.43 1s3a s ARG 68 Ca -0.03 -0.84 -0.05 0.00 -2.50 0.00 0.00 55.73 52.31 1s3a s ARG 68 Cb -0.14 -1.50 -0.04 0.00 0.06 0.00 0.00 34.95 33.32 1s3a s ARG 68 CO 0.04 -1.03 0.69 0.71 -2.50 0.00 0.00 175.30 173.20 1s3a s TYR 69 N 1.78 3.52 -2.00 5.12 2.02 -0.46 -0.76 117.35 126.56 1s3a s TYR 69 Ca 0.10 0.73 0.15 0.00 -0.37 0.00 0.00 57.07 57.68 1s3a s TYR 69 Cb -0.17 -2.20 0.89 0.00 -0.40 0.00 0.00 41.96 40.08 1s3a s TYR 69 CO -0.28 -0.07 1.49 0.00 -1.57 0.00 0.00 175.55 175.12 1s3a n ALA 70 N -1.71 2.48 0.33 3.71 0.00 -1.26 -0.82 120.51 123.23 1s3a n ALA 70 Ca -0.01 -0.09 0.15 0.00 0.00 0.00 0.00 53.44 53.49 1s3a n ALA 70 Cb 0.55 -1.24 0.64 0.00 0.00 0.00 0.00 19.45 19.40 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 0.00 0.00 -0.01 0.00 0.04 -1.93 -3.46 116.94 111.59 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 0.00 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.15 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 -0.14 0.65 3.53 -1.45 0.00 -0.00 -5.06 105.19 102.72 1s3a n GLY 72 Ca 0.01 -0.74 -0.25 0.00 0.00 0.00 0.00 46.02 45.03 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 -3.50 1.79 0.24 1.61 -0.21 -1.21 -4.99 119.66 113.39 1s3a s GLN 73 Ca 0.00 -1.89 -0.04 0.00 0.02 0.00 0.00 55.36 53.45 1s3a s GLN 73 Cb 0.00 -1.73 -0.02 0.00 1.00 0.00 0.00 33.01 32.26 1s3a s GLN 73 CO 0.00 0.19 0.28 -1.83 -2.12 0.00 0.00 175.29 171.82 1s3a s GLU 74 N -3.59 1.43 -0.25 2.91 1.03 -1.26 -1.36 118.70 117.62 1s3a s GLU 74 Ca 0.32 -1.57 -0.27 0.00 0.03 0.00 0.00 54.97 53.48 1s3a s GLU 74 Cb 0.00 0.35 0.15 0.00 -0.80 0.00 0.00 34.13 33.83 1s3a s GLU 74 CO 0.16 -0.53 1.16 -0.08 -1.33 0.00 0.00 175.26 174.64 1s3a s THR 75 N -3.93 0.00 -0.42 1.83 -1.32 -0.20 -4.96 115.64 106.65 1s3a s THR 75 Ca 0.33 0.00 0.02 0.00 -1.21 0.00 0.00 61.69 60.83 1s3a s THR 75 Cb 0.04 -1.00 0.13 0.00 -1.51 0.00 0.00 72.50 70.15 1s3a s THR 75 CO 0.13 0.00 0.21 0.54 -2.21 0.00 0.00 174.62 173.29 1s3a s ASN 76 N -0.32 3.80 -0.07 8.08 2.20 -1.20 0.37 114.94 127.80 1s3a s ASN 76 Ca 0.04 -2.46 -0.03 0.00 -0.94 0.00 0.00 52.86 49.46 1s3a s ASN 76 Cb -0.03 -1.07 0.04 0.00 -2.00 0.00 0.00 41.25 38.19 1s3a s ASN 76 CO -0.07 -0.29 0.16 0.54 -2.94 0.00 0.00 177.10 174.50 1s3a s VAL 77 N 0.55 -0.06 -0.37 3.54 0.11 0.15 -4.77 120.40 119.56 1s3a s VAL 77 Ca 0.16 0.19 -0.43 0.00 -2.93 0.00 0.00 61.98 58.97 1s3a s VAL 77 Cb -0.23 -0.27 -0.17 0.00 -1.53 0.00 0.00 36.38 34.18 1s3a s VAL 77 CO -0.04 0.08 1.73 -2.65 -3.33 0.00 0.00 175.10 170.89 1s3a n PRO 78 N 4.28 0.72 -0.86 1.54 -0.02 -1.22 0.65 135.00 140.09 1s3a n PRO 78 Ca -0.25 0.26 0.00 0.00 -2.02 0.00 0.00 63.50 61.49 1s3a n PRO 78 Cb 0.52 -1.89 0.31 0.00 -0.02 0.00 0.00 33.50 32.42 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 5.16 5.40 -0.04 2.45 -0.00 0.84 -4.77 117.00 126.04 1s3a n LEU 79 Ca 0.30 -3.16 0.24 0.00 -0.00 0.00 0.00 56.01 53.39 1s3a n LEU 79 Cb 0.06 -0.68 0.70 0.00 -0.00 0.00 0.00 43.42 43.49 1s3a n LEU 79 CO 0.84 0.77 1.22 -1.13 -0.00 0.00 0.00 177.39 179.10 1s3a h ASN 80 N 2.67 0.00 0.70 1.45 -0.00 -1.89 -1.62 115.58 116.89 1s3a h ASN 80 Ca 0.14 0.00 0.00 0.00 -0.00 0.00 0.00 56.30 56.44 1s3a h ASN 80 Cb 2.02 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 40.34 1s3a h ASN 80 CO 0.55 0.00 -0.94 -3.20 -0.00 0.00 0.00 177.43 173.84 1s3a n ASN 81 N -3.75 0.67 -4.40 1.15 2.85 -1.26 -4.68 115.26 105.84 1s3a n ASN 81 Ca 0.13 0.05 -0.21 0.00 -0.11 0.00 0.00 54.58 54.44 1s3a n ASN 81 Cb 0.88 0.55 0.11 0.00 1.24 0.00 0.00 39.78 42.56 1s3a n ASN 81 CO 0.00 0.00 0.00 0.49 -2.11 0.00 0.00 177.26 175.64 1s3a n PHE 82 N -2.22 -2.93 -4.53 1.20 3.72 -0.61 -5.04 117.46 107.04 1s3a n PHE 82 Ca 0.02 -1.66 -0.29 0.00 -0.05 0.00 0.00 57.45 55.46 1s3a n PHE 82 Cb 0.47 -0.67 -0.08 0.00 -0.94 0.00 0.00 39.48 38.26 1s3a n PHE 82 CO 0.00 0.00 0.00 -1.12 -0.05 0.00 0.00 176.76 175.59 1s3a s SER 83 N -4.77 4.14 0.07 4.37 0.01 -1.26 -3.89 113.70 112.38 1s3a s SER 83 Ca 0.62 -1.44 -0.19 0.00 1.31 0.00 0.00 55.95 56.25 1s3a s SER 83 Cb -0.04 0.06 -0.07 0.00 0.21 0.00 0.00 66.02 66.19 1s3a s SER 83 CO 0.41 -0.70 1.32 0.00 0.41 0.00 0.00 173.24 174.68 1s3a h ALA 84 N 1.44 -0.60 0.00 1.44 0.00 -1.74 0.56 119.26 120.36 1s3a h ALA 84 Ca -0.43 -0.01 -0.14 0.00 0.00 0.00 0.00 54.91 54.34 1s3a h ALA 84 Cb 1.28 0.93 -0.02 0.00 0.00 0.00 0.00 17.79 19.98 1s3a h ALA 84 CO 0.74 -0.75 -0.65 -0.44 0.00 0.00 0.00 179.25 178.15 1s3a h ASP 85 N -0.25 0.00 0.15 0.00 3.32 -1.96 -1.98 116.42 115.70 1s3a h ASP 85 Ca 0.04 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.08 1s3a h ASP 85 Cb 0.35 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.91 1s3a h ASP 85 CO -0.33 0.65 -0.07 1.56 -1.72 0.00 0.00 179.24 179.32 1s3a h GLN 86 N 0.00 -0.19 -0.58 3.56 1.08 -1.85 -1.01 115.11 116.11 1s3a h GLN 86 Ca -0.01 0.01 0.04 0.00 -1.45 0.00 0.00 58.65 57.25 1s3a h GLN 86 Cb 1.18 0.04 -0.05 0.00 -0.05 0.00 0.00 27.48 28.61 1s3a h GLN 86 CO 0.08 0.08 0.32 -0.39 -0.95 0.00 0.00 178.83 177.97 1s3a h VAL 87 N -0.46 1.00 0.08 -0.54 -1.51 0.23 0.18 116.25 115.22 1s3a h VAL 87 Ca -0.02 -0.21 -0.00 0.00 -1.23 0.00 0.00 66.70 65.23 1s3a h VAL 87 Cb 0.36 0.32 0.00 0.00 -2.13 0.00 0.00 31.29 29.84 1s3a h VAL 87 CO 0.03 0.11 -0.04 0.71 -1.23 0.00 0.00 177.57 177.16 1s3a h THR 88 N 0.62 1.07 0.13 7.19 1.35 -1.28 0.13 112.91 122.12 1s3a h THR 88 Ca 0.25 -0.50 -0.30 0.00 -0.55 0.00 0.00 66.41 65.31 1s3a h THR 88 Cb 0.11 1.39 0.03 0.00 -1.73 0.00 0.00 68.15 67.95 1s3a h THR 88 CO -0.15 0.12 -1.25 -0.09 -0.25 0.00 0.00 175.52 173.90 1s3a h ARG 89 N -0.33 0.56 -0.25 4.72 9.65 -1.11 -1.83 114.38 125.80 1s3a h ARG 89 Ca -0.01 -0.77 -0.06 0.00 -1.10 0.00 0.00 59.98 58.03 1s3a h ARG 89 Cb 0.28 0.26 -0.01 0.00 -1.39 0.00 0.00 29.97 29.11 1s3a h ARG 89 CO 0.02 1.35 -0.13 0.00 2.80 0.00 0.00 179.97 184.01 1s3a h ALA 90 N 0.34 1.33 0.08 2.80 0.00 -0.68 0.27 119.26 123.41 1s3a h ALA 90 Ca -0.18 -0.25 0.02 0.00 0.00 0.00 0.00 54.91 54.50 1s3a h ALA 90 Cb 1.93 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 19.57 1s3a h ALA 90 CO 0.23 0.45 -0.26 -0.07 0.00 0.00 0.00 179.25 179.61 1s3a h LEU 91 N 0.38 -0.74 -0.58 0.00 4.07 -0.77 0.26 115.31 117.94 1s3a h LEU 91 Ca 0.07 0.09 -0.06 0.00 0.08 0.00 0.00 57.88 58.06 1s3a h LEU 91 Cb 0.45 0.29 -0.02 0.00 1.08 0.00 0.00 40.66 42.46 1s3a h LEU 91 CO 0.03 -0.34 0.12 -0.08 -1.08 0.00 0.00 178.44 177.08 1s3a h GLU 92 N -0.44 0.94 0.08 1.13 4.81 -0.70 0.76 114.58 121.15 1s3a h GLU 92 Ca 0.04 -0.24 0.01 0.00 -0.13 0.00 0.00 59.36 59.04 1s3a h GLU 92 Cb 0.49 -0.12 -0.03 0.00 0.63 0.00 0.00 28.75 29.72 1s3a h GLU 92 CO -0.17 0.88 -0.33 -0.91 -0.73 0.00 0.00 179.01 177.75 1s3a h ASN 93 N 0.84 -0.98 0.00 1.04 -0.26 -0.22 0.21 115.58 116.21 1s3a h ASN 93 Ca 0.18 0.10 0.03 0.00 -0.56 0.00 0.00 56.30 56.05 1s3a h ASN 93 Cb 0.38 0.36 -0.04 0.00 -1.06 0.00 0.00 38.32 37.97 1s3a h ASN 93 CO 0.01 -0.34 -0.20 -0.37 -1.06 0.00 0.00 177.43 175.47 1s3a h VAL 94 N -0.47 0.53 0.00 2.81 -1.51 -0.18 -1.45 116.25 115.99 1s3a h VAL 94 Ca -0.00 0.00 -0.26 0.00 -1.23 0.00 0.00 66.70 65.21 1s3a h VAL 94 Cb 0.47 0.53 -0.05 0.00 -2.13 0.00 0.00 31.29 30.11 1s3a h VAL 94 CO -0.17 0.00 -2.22 0.00 -1.23 0.00 0.00 177.57 173.95 1s3a n LEU 95 N -5.33 0.00 0.17 4.19 -0.00 0.23 0.36 117.00 116.63 1s3a n LEU 95 Ca -0.05 0.00 0.11 0.00 -0.00 0.00 0.00 56.01 56.08 1s3a n LEU 95 Cb 0.24 0.35 0.09 0.00 -0.00 0.00 0.00 43.42 44.10 1s3a n LEU 95 CO 0.24 0.35 0.46 0.28 -0.00 0.00 0.00 177.39 178.72 1s3a h SER 96 N 0.00 0.00 0.00 1.45 0.02 -1.06 -3.41 113.55 110.55 1s3a h SER 96 Ca -0.38 0.00 -0.11 0.00 -0.84 0.00 0.00 61.79 60.46 1s3a h SER 96 Cb 1.85 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 64.37 1s3a h SER 96 CO 0.02 0.02 -1.37 0.61 -1.14 0.00 0.00 176.83 174.97 1s3a n GLY 97 N 1.14 -0.10 0.14 -3.77 0.00 -0.59 -4.73 105.19 97.27 1s3a n GLY 97 Ca 0.02 -0.04 -0.26 0.00 0.00 0.00 0.00 46.02 45.75 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 -3.08 0.61 0.00 1.61 -0.00 0.11 -5.03 118.16 112.38 1s3a n LYS 98 Ca -0.12 0.22 0.00 0.00 -0.00 0.00 0.00 58.31 58.41 1s3a n LYS 98 Cb 0.60 -1.50 0.00 0.00 -0.00 0.00 0.00 35.03 34.13 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40