#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 1.12 0.05 0.99 0.05 -1.24 -3.26 118.68 116.38 1s3a s LEU 16 Ca 0.00 -1.43 0.18 0.00 0.05 0.00 0.00 54.13 52.92 1s3a s LEU 16 Cb 0.00 0.99 -0.15 0.00 -2.05 0.00 0.00 46.19 44.98 1s3a s LEU 16 CO 0.00 -1.09 0.77 0.54 -0.55 0.00 0.00 176.35 176.02 1s3a n ARG 17 N -0.46 0.63 -3.64 1.48 1.74 -0.15 -4.59 116.66 111.67 1s3a n ARG 17 Ca 0.02 0.17 -0.09 0.00 -0.77 0.00 0.00 57.85 57.19 1s3a n ARG 17 Cb 0.63 -1.77 -0.07 0.00 -1.02 0.00 0.00 32.46 30.23 1s3a n ARG 17 CO 0.00 0.00 0.00 -1.83 -1.52 0.00 0.00 177.63 174.28 1s3a s GLU 18 N -2.97 0.48 -0.08 5.56 -1.05 0.03 -4.79 118.70 115.88 1s3a s GLU 18 Ca -0.04 0.55 0.03 0.00 -0.15 0.00 0.00 54.97 55.36 1s3a s GLU 18 Cb 0.09 0.23 -0.01 0.00 -0.44 0.00 0.00 34.13 34.00 1s3a s GLU 18 CO 0.82 -0.06 -0.19 -1.50 0.95 0.00 0.00 175.26 175.28 1s3a s ILE 19 N 0.17 2.62 -0.19 1.83 1.10 -0.24 -1.07 121.20 125.43 1s3a s ILE 19 Ca 0.03 -0.85 -0.03 0.00 -0.51 0.00 0.00 60.65 59.29 1s3a s ILE 19 Cb -0.05 -2.03 0.06 0.00 0.15 0.00 0.00 42.46 40.60 1s3a s ILE 19 CO -0.07 0.56 0.05 -0.13 -2.11 0.00 0.00 174.94 173.25 1s3a s ARG 20 N -0.10 0.48 0.25 3.50 0.52 0.11 -0.81 118.95 122.90 1s3a s ARG 20 Ca -0.04 -0.32 -0.30 0.00 -0.52 0.00 0.00 55.73 54.56 1s3a s ARG 20 Cb -0.14 -2.02 -0.09 0.00 0.52 0.00 0.00 34.95 33.21 1s3a s ARG 20 CO 0.04 -0.65 1.31 0.42 0.02 0.00 0.00 175.30 176.44 1s3a s ILE 21 N 1.94 3.02 -0.32 1.52 1.01 0.69 0.02 121.20 129.09 1s3a s ILE 21 Ca -0.00 0.91 -0.09 0.00 0.00 0.00 0.00 60.65 61.46 1s3a s ILE 21 Cb -0.17 -3.58 0.00 0.00 0.01 0.00 0.00 42.46 38.73 1s3a s ILE 21 CO -0.08 0.17 0.15 -2.28 0.00 0.00 0.00 174.94 172.90 1s3a s HIS 22 N -0.37 3.19 0.00 3.97 2.46 0.18 0.11 115.29 124.83 1s3a s HIS 22 Ca 0.54 -0.71 0.00 0.00 0.47 0.00 0.00 55.06 55.36 1s3a s HIS 22 Cb -0.38 -2.36 0.00 0.00 -0.13 0.00 0.00 32.58 29.72 1s3a s HIS 22 CO 0.43 -0.51 0.00 -0.11 -2.47 0.00 0.00 174.74 172.08 1s3a n LEU 23 N 4.97 0.00 0.00 8.88 7.94 -0.34 -1.13 117.00 137.32 1s3a n LEU 23 Ca -0.13 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.77 1s3a n LEU 23 Cb 0.48 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.43 1s3a n LEU 23 CO 0.34 -0.23 0.00 0.00 -1.11 0.00 0.00 177.39 176.39 1s3a n GLN 25 N -0.07 1.59 -0.12 0.00 3.00 -1.26 -4.69 117.38 115.84 1s3a n GLN 25 Ca 0.00 -1.56 -0.24 0.00 -0.01 0.00 0.00 57.00 55.19 1s3a n GLN 25 Cb 0.00 -1.23 -0.11 0.00 0.00 0.00 0.00 30.24 28.89 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 0.56 0.62 -3.78 -1.09 0.00 -1.26 -5.01 116.66 106.70 1s3a n ARG 26 Ca 0.09 0.24 -0.21 0.00 -0.00 0.00 0.00 57.85 57.97 1s3a n ARG 26 Cb 0.34 -1.54 -0.03 0.00 0.00 0.00 0.00 32.46 31.23 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 -7.03 5.48 -0.05 6.15 0.01 -1.24 -4.99 113.70 112.04 1s3a s SER 27 Ca -0.35 -0.39 -0.04 0.00 1.31 0.00 0.00 55.95 56.48 1s3a s SER 27 Cb 0.11 -1.10 -0.02 0.00 0.21 0.00 0.00 66.02 65.22 1s3a s SER 27 CO 0.56 -0.33 0.20 -2.65 0.41 0.00 0.00 173.24 171.43 1s3a n PRO 28 N -1.41 0.00 -0.78 12.44 -0.02 -1.26 -4.71 135.00 139.26 1s3a n PRO 28 Ca -0.02 0.00 -0.10 0.00 -2.02 0.00 0.00 63.50 61.36 1s3a n PRO 28 Cb 0.59 -0.14 0.07 0.00 -0.02 0.00 0.00 33.50 34.00 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 0.69 -0.91 3.17 -1.23 0.00 -1.26 -4.48 105.19 101.16 1s3a n GLY 29 Ca 0.05 -1.74 -0.11 0.00 0.00 0.00 0.00 46.02 44.22 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 -2.66 -0.40 -0.08 1.61 0.01 -1.26 -4.98 113.70 105.94 1s3a s SER 30 Ca 0.26 0.72 -0.14 0.00 1.31 0.00 0.00 55.95 58.10 1s3a s SER 30 Cb -0.01 0.61 -0.29 0.00 0.21 0.00 0.00 66.02 66.54 1s3a s SER 30 CO 0.18 -0.18 0.59 0.06 0.41 0.00 0.00 173.24 174.31 1s3a h GLN 31 N 7.10 0.30 0.00 12.44 -0.00 -1.89 -1.32 115.11 131.73 1s3a h GLN 31 Ca -0.38 -0.52 -0.09 0.00 -0.00 0.00 0.00 58.65 57.66 1s3a h GLN 31 Cb 1.17 0.19 -0.01 0.00 -0.00 0.00 0.00 27.48 28.83 1s3a h GLN 31 CO 0.33 1.25 -0.45 0.78 -0.00 0.00 0.00 178.83 180.74 1s3a h GLY 32 N 0.32 0.00 0.82 0.06 0.00 -1.88 -0.16 103.07 102.22 1s3a h GLY 32 Ca -0.32 0.00 -0.15 0.00 0.00 0.00 0.00 47.33 46.86 1s3a h GLY 32 CO 0.11 0.00 -0.55 -0.39 0.00 0.00 0.00 176.54 175.70 1s3a h VAL 33 N 0.00 1.40 -0.69 4.60 -1.51 -1.59 -1.49 116.25 116.97 1s3a h VAL 33 Ca -0.00 -1.96 0.14 0.00 -1.23 0.00 0.00 66.70 63.65 1s3a h VAL 33 Cb 0.81 2.43 -0.10 0.00 -2.13 0.00 0.00 31.29 32.30 1s3a h VAL 33 CO 0.06 0.58 0.15 -0.09 -1.23 0.00 0.00 177.57 177.03 1s3a h ARG 34 N -0.02 0.24 0.02 5.19 2.43 -0.86 0.49 114.38 121.88 1s3a h ARG 34 Ca -0.06 -0.01 0.03 0.00 -0.81 0.00 0.00 59.98 59.13 1s3a h ARG 34 Cb 1.23 -0.06 -0.04 0.00 -0.42 0.00 0.00 29.97 30.68 1s3a h ARG 34 CO 0.11 0.16 -0.27 -0.44 -1.51 0.00 0.00 179.97 178.02 1s3a h ASP 35 N 0.25 -0.79 -0.02 -3.80 3.32 -0.95 0.25 116.42 114.68 1s3a h ASP 35 Ca 0.38 0.10 0.03 0.00 0.02 0.00 0.00 57.03 57.57 1s3a h ASP 35 Cb 0.63 0.32 -0.06 0.00 0.22 0.00 0.00 39.33 40.44 1s3a h ASP 35 CO -0.49 -0.34 -0.43 0.15 -1.72 0.00 0.00 179.24 176.41 1s3a h PHE 36 N -0.43 -1.22 -0.97 4.55 3.04 0.03 0.60 116.94 122.54 1s3a h PHE 36 Ca 0.06 0.04 0.19 0.00 3.98 0.00 0.00 57.97 62.23 1s3a h PHE 36 Cb 0.50 0.54 -0.11 0.00 2.56 0.00 0.00 35.95 39.44 1s3a h PHE 36 CO -0.29 -0.50 0.57 0.82 -2.02 0.00 0.00 178.31 176.89 1s3a h ILE 37 N -0.57 0.70 0.00 1.41 1.08 0.59 1.07 117.51 121.79 1s3a h ILE 37 Ca 0.05 -0.25 0.00 0.00 -0.39 0.00 0.00 64.86 64.27 1s3a h ILE 37 Cb 0.65 -0.09 0.00 0.00 -3.07 0.00 0.00 36.82 34.31 1s3a h ILE 37 CO -0.33 0.13 -0.60 1.21 -0.69 0.00 0.00 178.15 177.86 1s3a n GLU 38 N -4.80 0.32 0.09 2.37 2.13 0.82 -4.08 120.64 117.49 1s3a n GLU 38 Ca 0.22 0.13 -0.15 0.00 0.66 0.00 0.00 57.16 58.02 1s3a n GLU 38 Cb 0.56 -1.04 -0.14 0.00 0.27 0.00 0.00 31.44 31.09 1s3a n GLU 38 CO 0.00 0.00 0.00 -0.22 -0.41 0.00 0.00 177.13 176.50 1s3a h LYS 39 N -0.60 0.24 0.00 5.31 3.64 -0.11 -3.30 116.57 121.73 1s3a h LYS 39 Ca 0.00 -0.40 0.00 0.00 -1.27 0.00 0.00 60.65 58.98 1s3a h LYS 39 Cb 0.60 0.15 0.00 0.00 -0.41 0.00 0.00 32.23 32.57 1s3a h LYS 39 CO 0.00 1.17 -1.96 -2.13 -2.27 0.00 0.00 179.45 174.26 1s3a n ARG 40 N -3.49 0.65 -0.29 1.90 3.00 0.10 -4.57 116.66 113.97 1s3a n ARG 40 Ca -0.09 -0.19 -0.08 0.00 -0.00 0.00 0.00 57.85 57.50 1s3a n ARG 40 Cb 1.02 -1.53 -0.07 0.00 0.00 0.00 0.00 32.46 31.88 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 -2.27 -0.31 -0.21 -0.14 9.36 0.36 0.15 117.16 124.11 1s3a n TYR 41 Ca -0.04 0.87 -0.02 0.00 3.32 0.00 0.00 57.90 62.03 1s3a n TYR 41 Cb 0.57 -0.54 0.17 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 1.23 0.00 2.97 3.04 -1.80 0.28 116.25 121.96 1s3a h VAL 42 Ca 0.11 -0.66 -0.07 0.00 -1.01 0.00 0.00 66.70 65.06 1s3a h VAL 42 Cb 0.29 0.36 -0.01 0.00 -2.01 0.00 0.00 31.29 29.92 1s3a h VAL 42 CO -0.66 0.28 -0.36 -0.33 -1.01 0.00 0.00 177.57 175.49 1s3a h GLU 43 N 0.98 0.00 -0.07 4.17 4.39 -1.01 -0.30 114.58 122.74 1s3a h GLU 43 Ca 0.24 0.00 -0.09 0.00 0.34 0.00 0.00 59.36 59.85 1s3a h GLU 43 Cb 0.13 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.78 1s3a h GLU 43 CO -0.03 0.36 -0.29 1.25 -1.16 0.00 0.00 179.01 179.14 1s3a h LEU 44 N 0.00 0.37 -0.94 1.33 5.85 0.29 0.63 115.31 122.85 1s3a h LEU 44 Ca -0.00 -0.64 -0.09 0.00 0.84 0.00 0.00 57.88 57.98 1s3a h LEU 44 Cb 1.04 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.95 1s3a h LEU 44 CO 0.05 0.95 -0.22 0.50 -0.34 0.00 0.00 178.44 179.37 1s3a h LYS 45 N -0.18 0.51 0.07 1.25 3.64 -0.39 -2.35 116.57 119.12 1s3a h LYS 45 Ca -0.02 -0.19 -0.30 0.00 -1.27 0.00 0.00 60.65 58.87 1s3a h LYS 45 Cb 0.94 -0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 32.70 1s3a h LYS 45 CO 0.06 0.71 -1.62 1.57 -2.27 0.00 0.00 179.45 177.90 1s3a h LYS 46 N 0.46 0.15 -0.01 1.90 2.10 -1.00 -3.35 116.57 116.82 1s3a h LYS 46 Ca 0.07 -0.26 -0.20 0.00 -2.00 0.00 0.00 60.65 58.26 1s3a h LYS 46 Cb 0.64 0.10 -0.01 0.00 -0.90 0.00 0.00 32.23 32.07 1s3a h LYS 46 CO 0.05 0.93 -0.87 0.00 -2.00 0.00 0.00 179.45 177.56 1s3a h ALA 47 N 0.62 0.49 -3.04 0.07 0.00 0.39 -3.33 119.26 114.46 1s3a h ALA 47 Ca -0.27 -0.69 -0.62 0.00 0.00 0.00 0.00 54.91 53.33 1s3a h ALA 47 Cb 2.00 -0.05 -0.41 0.00 0.00 0.00 0.00 17.79 19.32 1s3a h ALA 47 CO 0.12 0.85 -0.62 -0.80 0.00 0.00 0.00 179.25 178.80 1s3a s ASN 48 N -6.99 4.41 0.25 0.00 0.01 -0.90 -4.89 114.94 106.83 1s3a s ASN 48 Ca -0.04 -3.66 0.05 0.00 -0.71 0.00 0.00 52.86 48.50 1s3a s ASN 48 Cb 0.10 -1.50 0.30 0.00 0.41 0.00 0.00 41.25 40.56 1s3a s ASN 48 CO 0.84 -0.11 1.60 1.55 -1.51 0.00 0.00 177.10 179.47 1s3a h PRO 49 N 5.57 0.26 -0.82 -0.60 0.13 -1.70 -2.47 132.00 132.37 1s3a h PRO 49 Ca 0.13 -0.16 0.00 0.00 -0.87 0.00 0.00 66.00 65.10 1s3a h PRO 49 Cb 0.79 0.02 0.00 0.00 0.13 0.00 0.00 31.00 31.93 1s3a h PRO 49 CO 0.67 0.73 0.00 -3.47 -0.23 0.00 0.00 178.00 175.71 1s3a n ASP 50 N -3.92 0.82 -3.61 1.44 2.03 -1.26 -4.44 116.55 107.60 1s3a n ASP 50 Ca -0.02 -1.68 -0.29 0.00 0.52 0.00 0.00 54.79 53.32 1s3a n ASP 50 Cb 0.57 -0.41 -0.15 0.00 -0.72 0.00 0.00 41.12 40.41 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 -0.02 1.20 0.13 -2.67 0.20 -0.93 -0.10 118.68 116.49 1s3a s LEU 51 Ca 0.00 -1.44 -0.35 0.00 0.69 0.00 0.00 54.13 53.03 1s3a s LEU 51 Cb 0.00 -0.55 -0.16 0.00 -0.43 0.00 0.00 46.19 45.05 1s3a s LEU 51 CO 0.00 -0.43 1.24 -2.65 -0.29 0.00 0.00 176.35 174.22 1s3a n PRO 52 N 5.07 1.14 -4.01 0.98 -0.02 -1.26 -4.90 135.00 131.99 1s3a n PRO 52 Ca -0.04 0.41 -0.31 0.00 -2.02 0.00 0.00 63.50 61.53 1s3a n PRO 52 Cb 0.42 -1.97 -0.15 0.00 -0.02 0.00 0.00 33.50 31.78 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 0.11 2.07 0.21 4.25 -1.09 -1.26 -1.07 121.20 124.42 1s3a s ILE 53 Ca 0.78 -1.93 0.06 0.00 -2.23 0.00 0.00 60.65 57.34 1s3a s ILE 53 Cb -0.90 -2.39 -0.05 0.00 -1.58 0.00 0.00 42.46 37.54 1s3a s ILE 53 CO 0.50 -0.36 -0.10 -0.76 -1.23 0.00 0.00 174.94 172.99 1s3a s LEU 54 N 1.07 2.49 -0.05 2.97 2.01 0.01 -5.01 118.68 122.16 1s3a s LEU 54 Ca 0.02 -1.07 0.04 0.00 0.01 0.00 0.00 54.13 53.14 1s3a s LEU 54 Cb -0.19 -0.54 -0.00 0.00 0.01 0.00 0.00 46.19 45.47 1s3a s LEU 54 CO -0.08 -0.28 -0.18 -0.63 1.01 0.00 0.00 176.35 176.19 1s3a s ILE 55 N -3.12 1.55 0.43 -0.59 1.09 -1.26 -0.22 121.20 119.08 1s3a s ILE 55 Ca 0.23 -0.77 0.06 0.00 -1.10 0.00 0.00 60.65 59.07 1s3a s ILE 55 Cb 0.02 -1.34 -0.06 0.00 -1.06 0.00 0.00 42.46 40.02 1s3a s ILE 55 CO 0.06 0.44 0.09 -0.13 -0.10 0.00 0.00 174.94 175.30 1s3a s ARG 56 N 0.09 2.10 0.40 2.79 0.52 0.31 -4.86 118.95 120.30 1s3a s ARG 56 Ca -0.06 -2.05 0.08 0.00 -0.52 0.00 0.00 55.73 53.17 1s3a s ARG 56 Cb -0.13 -1.76 0.00 0.00 0.52 0.00 0.00 34.95 33.58 1s3a s ARG 56 CO 0.03 -0.14 0.52 -1.21 0.02 0.00 0.00 175.30 174.52 1s3a s GLU 57 N -3.83 2.85 0.00 3.54 2.02 -1.26 -1.20 118.70 120.82 1s3a s GLU 57 Ca 0.33 -1.23 0.00 0.00 0.02 0.00 0.00 54.97 54.09 1s3a s GLU 57 Cb 0.06 -2.72 0.00 0.00 0.10 0.00 0.00 34.13 31.58 1s3a s GLU 57 CO 0.18 -0.18 0.00 0.00 0.02 0.00 0.00 175.26 175.28 1s3a n SER 59 N 0.00 0.00 0.00 0.00 7.64 -1.26 -4.56 113.62 115.44 1s3a n SER 59 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1s3a n SER 59 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 1s3a n SER 59 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 1s3a n ASP 60 N 0.52 0.00 0.01 6.43 8.00 -1.26 -5.07 116.55 125.18 1s3a n ASP 60 Ca 0.00 0.00 -0.02 0.00 0.71 0.00 0.00 54.79 55.48 1s3a n ASP 60 Cb 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 41.12 41.09 1s3a n ASP 60 CO 0.00 0.00 0.00 0.52 -0.39 0.00 0.00 177.20 177.33 1s3a n VAL 61 N 0.00 1.23 0.00 2.53 0.31 -1.26 -4.97 118.33 116.17 1s3a n VAL 61 Ca 0.00 0.32 0.00 0.00 -0.01 0.00 0.00 64.34 64.65 1s3a n VAL 61 Cb 0.00 -1.75 0.00 0.00 -0.91 0.00 0.00 33.84 31.18 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 -3.69 0.00 -2.71 5.55 0.00 -1.26 -3.59 117.38 111.68 1s3a n GLN 62 Ca -0.04 0.00 -0.42 0.00 -0.00 0.00 0.00 57.00 56.54 1s3a n GLN 62 Cb 0.15 0.00 0.01 0.00 0.00 0.00 0.00 30.24 30.41 1s3a n GLN 62 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.06 176.71 1s3a n PRO 63 N -1.82 4.88 -3.88 3.69 -0.04 -1.26 -3.33 135.00 133.25 1s3a n PRO 63 Ca 0.00 -4.45 -0.32 0.00 -0.04 0.00 0.00 63.50 58.70 1s3a n PRO 63 Cb 0.00 -2.53 -0.04 0.00 -0.04 0.00 0.00 33.50 30.89 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 -3.15 3.47 -0.20 0.54 3.01 -0.28 0.41 119.74 123.54 1s3a s LYS 64 Ca 0.37 -0.36 0.02 0.00 -1.01 0.00 0.00 55.97 54.98 1s3a s LYS 64 Cb 0.13 -3.03 0.03 0.00 -1.01 0.00 0.00 37.83 33.95 1s3a s LYS 64 CO -0.02 0.61 -0.18 -0.51 0.51 0.00 0.00 175.35 175.76 1s3a s LEU 65 N -2.40 2.47 -0.01 3.17 2.01 0.54 0.50 118.68 124.96 1s3a s LEU 65 Ca 0.34 -0.84 -0.23 0.00 0.01 0.00 0.00 54.13 53.41 1s3a s LEU 65 Cb -0.13 -1.50 -0.05 0.00 0.01 0.00 0.00 46.19 44.52 1s3a s LEU 65 CO 0.26 -0.05 0.68 0.86 1.01 0.00 0.00 176.35 179.11 1s3a s TRP 66 N 1.24 3.67 -0.02 0.29 -0.11 0.10 -0.19 118.94 123.92 1s3a s TRP 66 Ca 0.01 1.30 0.02 0.00 1.22 0.00 0.00 56.10 58.65 1s3a s TRP 66 Cb -0.15 -2.74 0.01 0.00 -1.50 0.00 0.00 33.47 29.09 1s3a s TRP 66 CO -0.11 0.24 -0.06 0.00 -4.62 0.00 0.00 176.95 172.41 1s3a s ALA 67 N 0.17 0.59 -0.34 5.86 0.00 0.32 0.04 121.76 128.40 1s3a s ALA 67 Ca 0.35 -0.19 -0.01 0.00 0.00 0.00 0.00 51.96 52.12 1s3a s ALA 67 Cb -0.19 -0.24 0.11 0.00 0.00 0.00 0.00 23.12 22.80 1s3a s ALA 67 CO 0.19 0.08 0.15 0.50 0.00 0.00 0.00 175.76 176.69 1s3a s ARG 68 N 0.25 0.71 0.80 0.00 6.06 -0.23 -0.23 118.95 126.31 1s3a s ARG 68 Ca -0.03 -1.22 -0.11 0.00 -2.50 0.00 0.00 55.73 51.87 1s3a s ARG 68 Cb -0.07 -1.79 0.07 0.00 0.06 0.00 0.00 34.95 33.23 1s3a s ARG 68 CO -0.00 -1.07 1.09 0.71 -2.50 0.00 0.00 175.30 173.53 1s3a s TYR 69 N 1.34 2.63 -1.89 5.12 2.02 -0.24 -0.79 117.35 125.55 1s3a s TYR 69 Ca 0.13 1.36 0.27 0.00 -0.37 0.00 0.00 57.07 58.46 1s3a s TYR 69 Cb -0.20 -3.07 0.96 0.00 -0.40 0.00 0.00 41.96 39.25 1s3a s TYR 69 CO -0.17 -1.90 1.69 0.00 -1.57 0.00 0.00 175.55 173.60 1s3a n ALA 70 N -3.56 2.89 0.20 3.71 0.00 -1.20 -1.37 120.51 121.18 1s3a n ALA 70 Ca 0.08 -0.37 0.08 0.00 0.00 0.00 0.00 53.44 53.22 1s3a n ALA 70 Cb 0.54 -1.20 0.37 0.00 0.00 0.00 0.00 19.45 19.17 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 1.25 0.00 0.00 0.00 0.04 -1.93 -3.47 116.94 112.83 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 0.46 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.61 1s3a h PHE 71 CO 0.00 0.30 0.00 0.41 -0.60 0.00 0.00 178.31 178.42 1s3a n GLY 72 N 0.28 0.93 3.93 -1.45 0.00 -0.47 -5.10 105.19 103.31 1s3a n GLY 72 Ca 0.00 -0.07 -0.25 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.56 3.24 0.42 1.61 1.11 -1.26 -4.85 119.66 119.38 1s3a s GLN 73 Ca 0.00 -0.21 0.07 0.00 0.01 0.00 0.00 55.36 55.23 1s3a s GLN 73 Cb 0.00 -2.49 -0.04 0.00 -1.01 0.00 0.00 33.01 29.47 1s3a s GLN 73 CO 0.00 -0.24 0.23 -1.83 0.01 0.00 0.00 175.29 173.46 1s3a s GLU 74 N -4.62 2.29 -0.28 2.91 1.03 -1.26 -1.08 118.70 117.69 1s3a s GLU 74 Ca 0.47 -1.79 -0.20 0.00 0.03 0.00 0.00 54.97 53.48 1s3a s GLU 74 Cb -0.10 -2.06 0.11 0.00 -0.80 0.00 0.00 34.13 31.28 1s3a s GLU 74 CO 0.40 -0.15 0.90 0.99 -1.33 0.00 0.00 175.26 176.06 1s3a s THR 75 N -2.58 0.00 -0.37 1.83 2.01 0.68 -4.92 115.64 112.29 1s3a s THR 75 Ca 0.42 0.00 0.02 0.00 0.31 0.00 0.00 61.69 62.44 1s3a s THR 75 Cb 0.02 -1.00 0.15 0.00 0.01 0.00 0.00 72.50 71.68 1s3a s THR 75 CO 0.23 0.00 0.33 0.54 -0.69 0.00 0.00 174.62 175.04 1s3a s ASN 76 N 0.92 1.64 -0.10 3.53 2.20 -1.16 0.12 114.94 122.08 1s3a s ASN 76 Ca -0.04 -1.77 -0.06 0.00 -0.94 0.00 0.00 52.86 50.05 1s3a s ASN 76 Cb -0.05 0.30 0.04 0.00 -2.00 0.00 0.00 41.25 39.55 1s3a s ASN 76 CO -0.11 -0.27 0.25 0.54 -2.94 0.00 0.00 177.10 174.57 1s3a s VAL 77 N 1.31 -0.04 -0.42 3.54 0.11 0.73 -4.70 120.40 120.94 1s3a s VAL 77 Ca 0.17 0.13 -0.31 0.00 -2.93 0.00 0.00 61.98 59.05 1s3a s VAL 77 Cb -0.17 -0.38 -0.10 0.00 -1.53 0.00 0.00 36.38 34.20 1s3a s VAL 77 CO -0.01 0.05 2.31 -2.65 -3.33 0.00 0.00 175.10 171.47 1s3a n PRO 78 N 4.08 1.16 -1.33 1.54 -0.02 -1.22 -0.34 135.00 138.88 1s3a n PRO 78 Ca -0.24 0.24 -0.20 0.00 -2.02 0.00 0.00 63.50 61.28 1s3a n PRO 78 Cb 0.54 -2.80 0.12 0.00 -0.02 0.00 0.00 33.50 31.33 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 11.93 5.57 -0.59 2.45 -0.00 0.17 -4.82 117.00 131.72 1s3a n LEU 79 Ca 0.40 -4.17 0.45 0.00 -0.00 0.00 0.00 56.01 52.69 1s3a n LEU 79 Cb 0.34 -0.67 0.72 0.00 -0.00 0.00 0.00 43.42 43.81 1s3a n LEU 79 CO 0.74 1.54 1.29 -3.20 -0.00 0.00 0.00 177.39 177.76 1s3a n ASN 80 N -0.96 0.07 -1.78 1.45 4.05 -1.26 -2.16 115.26 114.66 1s3a n ASN 80 Ca 0.47 1.04 0.05 0.00 0.45 0.00 0.00 54.58 56.59 1s3a n ASN 80 Cb 0.98 -0.52 0.36 0.00 1.23 0.00 0.00 39.78 41.84 1s3a n ASN 80 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 177.26 174.80 1s3a n ASN 81 N -4.04 5.26 -4.26 1.20 3.02 -1.26 -4.77 115.26 110.42 1s3a n ASN 81 Ca 0.40 -2.87 -0.25 0.00 -0.03 0.00 0.00 54.58 51.83 1s3a n ASN 81 Cb 1.73 -0.68 -0.14 0.00 -0.61 0.00 0.00 39.78 40.09 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 -2.62 1.80 0.78 3.10 0.08 -0.92 -5.09 117.98 115.11 1s3a s PHE 82 Ca 0.50 -0.38 -0.08 0.00 0.12 0.00 0.00 56.93 57.08 1s3a s PHE 82 Cb 0.38 -1.06 0.11 0.00 -0.57 0.00 0.00 43.02 41.88 1s3a s PHE 82 CO 0.14 0.11 1.10 -1.12 -0.10 0.00 0.00 175.22 175.35 1s3a s SER 83 N -1.33 4.29 0.17 1.36 0.01 -1.26 -3.52 113.70 113.42 1s3a s SER 83 Ca 0.07 0.27 -0.24 0.00 1.31 0.00 0.00 55.95 57.36 1s3a s SER 83 Cb -0.09 -0.71 0.05 0.00 0.21 0.00 0.00 66.02 65.48 1s3a s SER 83 CO 0.02 -1.95 1.58 0.00 0.41 0.00 0.00 173.24 173.30 1s3a h ALA 84 N -0.87 -0.26 -0.08 1.44 0.00 -1.68 0.20 119.26 118.00 1s3a h ALA 84 Ca -0.43 0.11 -0.15 0.00 0.00 0.00 0.00 54.91 54.45 1s3a h ALA 84 Cb 1.29 0.87 -0.01 0.00 0.00 0.00 0.00 17.79 19.94 1s3a h ALA 84 CO 0.51 -0.79 -0.59 -0.44 0.00 0.00 0.00 179.25 177.95 1s3a h ASP 85 N -0.24 0.31 0.11 0.00 3.32 -1.95 -1.76 116.42 116.21 1s3a h ASP 85 Ca 0.18 -0.17 -0.01 0.00 0.02 0.00 0.00 57.03 57.05 1s3a h ASP 85 Cb 0.56 -0.09 0.00 0.00 0.22 0.00 0.00 39.33 40.02 1s3a h ASP 85 CO -0.64 0.83 -0.05 1.56 -1.72 0.00 0.00 179.24 179.21 1s3a h GLN 86 N 0.21 -0.14 -0.89 3.56 1.08 -1.67 0.41 115.11 117.67 1s3a h GLN 86 Ca -0.00 0.01 -0.02 0.00 -1.45 0.00 0.00 58.65 57.19 1s3a h GLN 86 Cb 1.09 0.03 -0.04 0.00 -0.05 0.00 0.00 27.48 28.51 1s3a h GLN 86 CO 0.09 0.18 0.49 -0.39 -0.95 0.00 0.00 178.83 178.26 1s3a h VAL 87 N -0.47 1.25 -0.15 -0.54 -1.51 -0.60 0.22 116.25 114.45 1s3a h VAL 87 Ca -0.01 -0.62 -0.05 0.00 -1.23 0.00 0.00 66.70 64.78 1s3a h VAL 87 Cb 0.38 0.05 -0.00 0.00 -2.13 0.00 0.00 31.29 29.59 1s3a h VAL 87 CO 0.02 0.28 -0.11 0.71 -1.23 0.00 0.00 177.57 177.25 1s3a h THR 88 N 1.24 1.33 -0.10 7.19 1.35 -1.15 -0.03 112.91 122.73 1s3a h THR 88 Ca 0.31 -1.22 -0.21 0.00 -0.55 0.00 0.00 66.41 64.74 1s3a h THR 88 Cb 0.01 1.80 0.01 0.00 -1.73 0.00 0.00 68.15 68.25 1s3a h THR 88 CO -0.05 0.36 -0.75 -0.09 -0.25 0.00 0.00 175.52 174.73 1s3a h ARG 89 N -0.01 0.69 -0.23 4.72 2.43 -0.83 -1.52 114.38 119.63 1s3a h ARG 89 Ca 0.03 -0.61 -0.07 0.00 -0.81 0.00 0.00 59.98 58.53 1s3a h ARG 89 Cb 0.62 0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 30.29 1s3a h ARG 89 CO 0.03 1.21 -0.15 0.00 -1.51 0.00 0.00 179.97 179.56 1s3a h ALA 90 N 0.48 1.32 0.42 2.80 0.00 -0.63 -0.08 119.26 123.57 1s3a h ALA 90 Ca -0.07 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 54.58 1s3a h ALA 90 Cb 1.40 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 19.06 1s3a h ALA 90 CO 0.15 0.46 -0.33 -0.07 0.00 0.00 0.00 179.25 179.46 1s3a h LEU 91 N 0.36 -0.87 -1.01 0.00 4.07 -0.76 0.46 115.31 117.56 1s3a h LEU 91 Ca 0.07 0.07 0.02 0.00 0.08 0.00 0.00 57.88 58.11 1s3a h LEU 91 Cb 0.48 0.28 -0.05 0.00 1.08 0.00 0.00 40.66 42.44 1s3a h LEU 91 CO 0.03 -0.49 0.66 -0.08 -1.08 0.00 0.00 178.44 177.49 1s3a h GLU 92 N -0.74 1.29 0.56 1.13 4.22 -0.80 0.42 114.58 120.65 1s3a h GLU 92 Ca -0.04 -0.08 -0.02 0.00 0.08 0.00 0.00 59.36 59.31 1s3a h GLU 92 Cb 0.64 -0.29 -0.02 0.00 0.50 0.00 0.00 28.75 29.59 1s3a h GLU 92 CO -0.01 0.85 -0.48 -0.91 -2.18 0.00 0.00 179.01 176.29 1s3a h ASN 93 N 1.33 -1.29 -0.64 1.04 2.35 -0.87 -0.21 115.58 117.29 1s3a h ASN 93 Ca 0.38 0.09 -0.00 0.00 -0.55 0.00 0.00 56.30 56.22 1s3a h ASN 93 Cb -0.09 0.41 -0.03 0.00 0.05 0.00 0.00 38.32 38.66 1s3a h ASN 93 CO -0.10 -0.66 0.39 -0.37 -1.65 0.00 0.00 177.43 175.04 1s3a h VAL 94 N -1.01 1.18 0.00 2.81 -1.51 0.15 -1.51 116.25 116.36 1s3a h VAL 94 Ca -0.07 -0.40 0.00 0.00 -1.23 0.00 0.00 66.70 64.99 1s3a h VAL 94 Cb 0.86 0.30 0.00 0.00 -2.13 0.00 0.00 31.29 30.31 1s3a h VAL 94 CO -0.02 0.19 -0.89 0.00 -1.23 0.00 0.00 177.57 175.63 1s3a n LEU 95 N -4.59 0.63 0.02 4.19 -0.00 0.14 -0.10 117.00 117.29 1s3a n LEU 95 Ca 0.05 0.03 0.10 0.00 -0.00 0.00 0.00 56.01 56.18 1s3a n LEU 95 Cb 0.05 -0.13 -0.12 0.00 -0.00 0.00 0.00 43.42 43.23 1s3a n LEU 95 CO 0.36 0.03 -0.54 -1.20 -0.00 0.00 0.00 177.39 176.05 1s3a n SER 96 N -1.94 0.28 0.00 1.45 7.64 -0.10 -1.64 113.62 119.31 1s3a n SER 96 Ca 0.03 0.11 0.00 0.00 1.01 0.00 0.00 58.87 60.01 1s3a n SER 96 Cb 0.43 1.43 0.00 0.00 -1.01 0.00 0.00 64.21 65.06 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 1.27 0.63 0.01 0.23 0.00 -0.65 -4.56 105.19 102.13 1s3a n GLY 97 Ca -0.05 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 0.00 0.02 0.00 1.61 0.00 0.86 -4.97 118.16 115.68 1s3a n LYS 98 Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 58.31 58.32 1s3a n LYS 98 Cb 0.37 -0.52 0.00 0.00 0.00 0.00 0.00 35.03 34.88 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40