#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 -0.01 0.99 -0.00 -0.97 -4.24 117.00 112.77 1s3a n LEU 16 Ca 0.00 -0.37 -0.16 0.00 -0.00 0.00 0.00 56.01 55.49 1s3a n LEU 16 Cb 0.00 0.55 -0.14 0.00 -0.00 0.00 0.00 43.42 43.83 1s3a n LEU 16 CO 0.00 -0.12 -0.69 0.54 -0.00 0.00 0.00 177.39 177.11 1s3a n ARG 17 N -0.08 0.70 -3.58 1.47 1.74 -0.46 -4.66 116.66 111.80 1s3a n ARG 17 Ca -0.01 0.27 -0.11 0.00 -0.77 0.00 0.00 57.85 57.23 1s3a n ARG 17 Cb 0.08 -1.74 -0.05 0.00 -1.02 0.00 0.00 32.46 29.73 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 -2.57 0.64 -0.08 5.56 -1.05 0.27 -4.66 118.70 116.80 1s3a s GLU 18 Ca -0.15 0.21 0.02 0.00 -0.15 0.00 0.00 54.97 54.91 1s3a s GLU 18 Cb 0.07 0.30 0.01 0.00 -0.44 0.00 0.00 34.13 34.08 1s3a s GLU 18 CO 0.79 -0.19 -0.13 0.42 0.95 0.00 0.00 175.26 177.10 1s3a s ILE 19 N -0.97 1.26 -0.21 1.83 -1.09 -0.25 -1.20 121.20 120.56 1s3a s ILE 19 Ca -0.02 -0.53 -0.00 0.00 -2.23 0.00 0.00 60.65 57.86 1s3a s ILE 19 Cb -0.01 -1.16 0.06 0.00 -1.58 0.00 0.00 42.46 39.77 1s3a s ILE 19 CO 0.02 0.39 -0.03 -0.13 -1.23 0.00 0.00 174.94 173.96 1s3a s ARG 20 N 0.80 1.33 0.33 2.79 0.52 0.89 -0.75 118.95 124.85 1s3a s ARG 20 Ca -0.12 -0.76 -0.26 0.00 -0.52 0.00 0.00 55.73 54.07 1s3a s ARG 20 Cb -0.16 -2.37 -0.10 0.00 0.52 0.00 0.00 34.95 32.85 1s3a s ARG 20 CO 0.02 -0.58 0.98 0.42 0.02 0.00 0.00 175.30 176.16 1s3a s ILE 21 N 1.56 4.04 -0.28 1.52 1.01 0.49 -0.31 121.20 129.23 1s3a s ILE 21 Ca -0.03 1.70 -0.13 0.00 0.00 0.00 0.00 60.65 62.19 1s3a s ILE 21 Cb -0.18 -3.95 -0.04 0.00 0.01 0.00 0.00 42.46 38.30 1s3a s ILE 21 CO -0.07 0.15 0.28 -1.00 0.00 0.00 0.00 174.94 174.30 1s3a s HIS 22 N -1.57 3.23 0.15 3.97 3.76 0.18 0.11 115.29 125.12 1s3a s HIS 22 Ca 0.51 0.26 0.06 0.00 -0.15 0.00 0.00 55.06 55.73 1s3a s HIS 22 Cb -0.21 -2.48 -0.04 0.00 1.11 0.00 0.00 32.58 30.96 1s3a s HIS 22 CO 0.26 -0.20 -0.12 -1.17 -0.85 0.00 0.00 174.74 172.66 1s3a s LEU 23 N 1.92 2.50 0.00 0.89 2.96 0.15 -3.40 118.68 123.69 1s3a s LEU 23 Ca 0.11 -0.95 0.00 0.00 -0.22 0.00 0.00 54.13 53.07 1s3a s LEU 23 Cb -0.16 -0.48 0.00 0.00 0.50 0.00 0.00 46.19 46.06 1s3a s LEU 23 CO 0.10 -0.24 0.00 0.00 -1.32 0.00 0.00 176.35 174.89 1s3a s GLN 25 N -1.60 1.05 0.18 0.00 2.00 -1.26 -4.93 119.66 115.10 1s3a s GLN 25 Ca 0.00 -2.22 0.00 0.00 -2.00 0.00 0.00 55.36 51.14 1s3a s GLN 25 Cb 0.00 -1.61 0.00 0.00 0.80 0.00 0.00 33.01 32.20 1s3a s GLN 25 CO 0.00 -1.38 0.00 -2.13 -0.50 0.00 0.00 175.29 171.28 1s3a n ARG 26 N 2.77 0.00 -0.37 1.67 0.00 -1.26 -5.11 116.66 114.37 1s3a n ARG 26 Ca 0.29 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 58.14 1s3a n ARG 26 Cb 0.46 -0.13 0.00 0.00 0.00 0.00 0.00 32.46 32.80 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 -3.27 1.09 0.00 6.15 7.64 -1.25 -4.95 113.62 119.03 1s3a n SER 27 Ca 0.00 -0.24 0.00 0.00 1.01 0.00 0.00 58.87 59.64 1s3a n SER 27 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 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 -0.11 0.00 -2.23 1.43 -0.02 -1.26 -4.82 135.00 127.99 1s3a n PRO 28 Ca 0.00 0.00 -0.43 0.00 -2.02 0.00 0.00 63.50 61.05 1s3a n PRO 28 Cb 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 33.50 33.46 1s3a n PRO 28 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1s3a s GLY 29 N 0.00 1.54 -0.16 -1.23 0.00 -1.26 -4.51 107.32 101.70 1s3a s GLY 29 Ca 0.00 0.62 -0.03 0.00 0.00 0.00 0.00 44.72 45.31 1s3a s GLY 29 CO 0.00 2.76 -0.06 -0.56 0.00 0.00 0.00 173.10 175.24 1s3a s SER 30 N 2.78 4.50 -0.02 1.64 0.01 -1.26 -4.98 113.70 116.37 1s3a s SER 30 Ca 0.64 -0.23 0.06 0.00 1.31 0.00 0.00 55.95 57.73 1s3a s SER 30 Cb -0.26 -1.73 -0.24 0.00 0.21 0.00 0.00 66.02 64.00 1s3a s SER 30 CO 0.22 0.13 0.75 0.06 0.41 0.00 0.00 173.24 174.81 1s3a h GLN 31 N 6.98 0.08 0.00 12.44 -0.00 -1.93 -1.65 115.11 131.03 1s3a h GLN 31 Ca -0.31 -0.14 -0.14 0.00 -0.00 0.00 0.00 58.65 58.05 1s3a h GLN 31 Cb 1.19 0.05 -0.02 0.00 -0.00 0.00 0.00 27.48 28.70 1s3a h GLN 31 CO 0.60 0.78 -0.68 0.78 -0.00 0.00 0.00 178.83 180.31 1s3a h GLY 32 N 2.77 0.00 0.90 0.06 0.00 -1.88 -0.32 103.07 104.60 1s3a h GLY 32 Ca -0.26 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 46.91 1s3a h GLY 32 CO 0.10 0.00 -0.62 -0.39 0.00 0.00 0.00 176.54 175.63 1s3a h VAL 33 N 0.00 1.37 -0.90 4.60 -1.51 -1.67 -1.27 116.25 116.87 1s3a h VAL 33 Ca -0.01 -1.97 0.10 0.00 -1.23 0.00 0.00 66.70 63.58 1s3a h VAL 33 Cb 1.31 2.35 -0.07 0.00 -2.13 0.00 0.00 31.29 32.75 1s3a h VAL 33 CO 0.09 0.59 0.58 -0.09 -1.23 0.00 0.00 177.57 177.51 1s3a h ARG 34 N 0.10 0.88 -0.30 5.19 2.43 -1.22 0.25 114.38 121.71 1s3a h ARG 34 Ca -0.06 -0.05 0.06 0.00 -0.81 0.00 0.00 59.98 59.11 1s3a h ARG 34 Cb 1.29 -0.20 -0.05 0.00 -0.42 0.00 0.00 29.97 30.58 1s3a h ARG 34 CO 0.12 0.58 -0.04 -0.44 -1.51 0.00 0.00 179.97 178.68 1s3a h ASP 35 N 0.91 -0.22 0.13 -3.80 3.32 -0.80 0.47 116.42 116.44 1s3a h ASP 35 Ca 0.42 0.08 0.01 0.00 0.02 0.00 0.00 57.03 57.56 1s3a h ASP 35 Cb 0.39 0.16 -0.04 0.00 0.22 0.00 0.00 39.33 40.06 1s3a h ASP 35 CO -0.18 -0.07 -0.47 0.15 -1.72 0.00 0.00 179.24 176.95 1s3a h PHE 36 N 0.04 -1.37 -0.22 4.55 3.04 0.13 0.18 116.94 123.29 1s3a h PHE 36 Ca 0.15 0.03 0.06 0.00 3.98 0.00 0.00 57.97 62.20 1s3a h PHE 36 Cb 0.21 0.58 -0.01 0.00 2.56 0.00 0.00 35.95 39.29 1s3a h PHE 36 CO -0.26 -0.54 0.19 0.82 -2.02 0.00 0.00 178.31 176.49 1s3a h ILE 37 N -0.69 0.69 0.00 1.41 1.08 0.54 0.95 117.51 121.48 1s3a h ILE 37 Ca -0.01 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.46 1s3a h ILE 37 Cb 0.69 0.86 0.00 0.00 -3.07 0.00 0.00 36.82 35.30 1s3a h ILE 37 CO -0.24 0.00 -0.59 -0.62 -0.69 0.00 0.00 178.15 176.01 1s3a n GLU 38 N -4.17 0.31 0.14 2.37 -0.58 0.16 -4.25 120.64 114.62 1s3a n GLU 38 Ca 0.02 0.12 -0.24 0.00 -0.42 0.00 0.00 57.16 56.64 1s3a n GLU 38 Cb 0.33 -1.02 -0.16 0.00 -0.57 0.00 0.00 31.44 30.02 1s3a n GLU 38 CO 0.00 0.00 0.00 -0.22 -0.48 0.00 0.00 177.13 176.43 1s3a h LYS 39 N -0.59 0.53 0.00 3.49 3.64 -0.78 -3.33 116.57 119.54 1s3a h LYS 39 Ca 0.00 -0.90 0.00 0.00 -1.27 0.00 0.00 60.65 58.48 1s3a h LYS 39 Cb 0.59 0.33 0.00 0.00 -0.41 0.00 0.00 32.23 32.74 1s3a h LYS 39 CO 0.00 1.43 -1.61 -2.13 -2.27 0.00 0.00 179.45 174.87 1s3a n ARG 40 N -3.76 0.61 0.00 1.90 3.00 -0.21 -4.60 116.66 113.61 1s3a n ARG 40 Ca -0.17 -0.08 0.00 0.00 -0.00 0.00 0.00 57.85 57.60 1s3a n ARG 40 Cb 1.08 -1.62 0.00 0.00 0.00 0.00 0.00 32.46 31.92 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 -2.36 0.00 -0.04 -0.14 9.36 0.32 0.12 117.16 124.41 1s3a n TYR 41 Ca -0.02 0.00 0.02 0.00 3.32 0.00 0.00 57.90 61.22 1s3a n TYR 41 Cb 0.55 -0.30 0.35 0.00 -0.63 0.00 0.00 39.34 39.31 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 1.15 -0.16 2.97 3.04 -1.83 0.58 116.25 122.00 1s3a h VAL 42 Ca 0.00 -0.39 -0.08 0.00 -1.01 0.00 0.00 66.70 65.22 1s3a h VAL 42 Cb 0.00 0.54 -0.01 0.00 -2.01 0.00 0.00 31.29 29.81 1s3a h VAL 42 CO 0.00 0.17 -0.27 -0.33 -1.01 0.00 0.00 177.57 176.12 1s3a h GLU 43 N 0.63 0.31 0.00 4.17 4.39 -1.34 -1.26 114.58 121.48 1s3a h GLU 43 Ca 0.16 -0.11 -0.06 0.00 0.34 0.00 0.00 59.36 59.69 1s3a h GLU 43 Cb 0.04 -0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 28.66 1s3a h GLU 43 CO -0.03 0.56 -0.36 1.37 -1.16 0.00 0.00 179.01 179.40 1s3a h LEU 44 N 0.27 0.00 -0.35 1.33 8.10 0.30 0.63 115.31 125.59 1s3a h LEU 44 Ca 0.04 0.00 -0.12 0.00 0.11 0.00 0.00 57.88 57.92 1s3a h LEU 44 Cb 0.63 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.84 1s3a h LEU 44 CO 0.05 0.28 -0.23 0.11 -4.11 0.00 0.00 178.44 174.53 1s3a h LYS 45 N 0.00 0.77 0.00 0.17 1.57 -0.75 -2.92 116.57 115.41 1s3a h LYS 45 Ca -0.01 -0.37 -0.14 0.00 -1.87 0.00 0.00 60.65 58.27 1s3a h LYS 45 Cb 1.22 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 33.50 1s3a h LYS 45 CO 0.04 0.99 -1.13 1.57 -0.57 0.00 0.00 179.45 180.35 1s3a h LYS 46 N 0.56 0.00 -0.19 3.15 2.10 -1.05 -3.33 116.57 117.81 1s3a h LYS 46 Ca 0.07 0.00 -0.14 0.00 -2.00 0.00 0.00 60.65 58.58 1s3a h LYS 46 Cb 0.79 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 32.11 1s3a h LYS 46 CO 0.06 0.32 -0.47 0.00 -2.00 0.00 0.00 179.45 177.37 1s3a h ALA 47 N 1.49 0.84 -2.75 0.07 0.00 0.24 -3.34 119.26 115.81 1s3a h ALA 47 Ca -0.11 -0.47 -0.60 0.00 0.00 0.00 0.00 54.91 53.73 1s3a h ALA 47 Cb 1.48 -0.10 -0.40 0.00 0.00 0.00 0.00 17.79 18.77 1s3a h ALA 47 CO 0.05 0.66 -0.79 -0.80 0.00 0.00 0.00 179.25 178.37 1s3a s ASN 48 N -6.88 3.08 0.10 0.00 0.01 -1.11 -4.98 114.94 105.16 1s3a s ASN 48 Ca -0.07 -3.14 -0.23 0.00 -0.71 0.00 0.00 52.86 48.71 1s3a s ASN 48 Cb 0.12 -0.94 -0.13 0.00 0.41 0.00 0.00 41.25 40.71 1s3a s ASN 48 CO 0.82 -0.18 1.73 1.55 -1.51 0.00 0.00 177.10 179.51 1s3a h PRO 49 N 5.92 -0.06 -1.67 -0.60 0.13 -1.70 -2.37 132.00 131.65 1s3a h PRO 49 Ca 0.15 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 65.12 1s3a h PRO 49 Cb 0.87 0.01 -0.07 0.00 0.13 0.00 0.00 31.00 31.94 1s3a h PRO 49 CO 0.50 -0.04 0.21 -3.47 -0.23 0.00 0.00 178.00 174.96 1s3a n ASP 50 N -5.14 5.61 -3.78 1.44 2.03 -1.26 -4.56 116.55 110.89 1s3a n ASP 50 Ca -0.07 -2.70 -0.30 0.00 0.52 0.00 0.00 54.79 52.24 1s3a n ASP 50 Cb 0.07 -1.04 -0.15 0.00 -0.72 0.00 0.00 41.12 39.29 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 -0.91 2.69 0.14 -2.67 0.20 -0.89 -0.19 118.68 117.06 1s3a s LEU 51 Ca 0.15 -1.78 -0.34 0.00 0.69 0.00 0.00 54.13 52.85 1s3a s LEU 51 Cb 0.12 -1.00 -0.14 0.00 -0.43 0.00 0.00 46.19 44.74 1s3a s LEU 51 CO 0.00 -0.40 1.54 -2.65 -0.29 0.00 0.00 176.35 174.55 1s3a n PRO 52 N 4.68 1.98 -3.71 0.98 -0.02 -1.26 -4.88 135.00 132.76 1s3a n PRO 52 Ca -0.00 0.71 -0.37 0.00 -2.02 0.00 0.00 63.50 61.82 1s3a n PRO 52 Cb 0.42 -2.46 -0.10 0.00 -0.02 0.00 0.00 33.50 31.33 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 0.90 3.64 0.06 4.25 -1.09 -1.26 -1.10 121.20 126.61 1s3a s ILE 53 Ca 0.80 -2.36 0.09 0.00 -2.23 0.00 0.00 60.65 56.95 1s3a s ILE 53 Cb -0.73 -3.43 -0.03 0.00 -1.58 0.00 0.00 42.46 36.70 1s3a s ILE 53 CO 0.40 -0.78 -0.23 -0.76 -1.23 0.00 0.00 174.94 172.33 1s3a s LEU 54 N 0.70 2.36 -0.25 2.97 2.01 0.07 -5.03 118.68 121.52 1s3a s LEU 54 Ca 0.11 -0.56 -0.05 0.00 0.01 0.00 0.00 54.13 53.64 1s3a s LEU 54 Cb -0.22 -1.36 -0.00 0.00 0.01 0.00 0.00 46.19 44.61 1s3a s LEU 54 CO -0.04 0.24 0.02 -0.63 1.01 0.00 0.00 176.35 176.95 1s3a s ILE 55 N -0.91 3.68 0.44 -0.59 1.09 -1.26 -0.38 121.20 123.28 1s3a s ILE 55 Ca 0.13 -0.57 0.07 0.00 -1.10 0.00 0.00 60.65 59.19 1s3a s ILE 55 Cb -0.10 -2.79 -0.02 0.00 -1.06 0.00 0.00 42.46 38.49 1s3a s ILE 55 CO 0.04 0.26 0.31 -0.13 -0.10 0.00 0.00 174.94 175.32 1s3a s ARG 56 N 1.49 2.36 0.17 2.79 0.52 0.29 -4.91 118.95 121.67 1s3a s ARG 56 Ca 0.04 -1.75 0.09 0.00 -0.52 0.00 0.00 55.73 53.59 1s3a s ARG 56 Cb -0.16 -2.17 -0.04 0.00 0.52 0.00 0.00 34.95 33.10 1s3a s ARG 56 CO -0.00 -0.25 -0.19 -1.21 0.02 0.00 0.00 175.30 173.67 1s3a s GLU 57 N -4.07 1.32 0.00 3.54 2.02 -1.25 0.30 118.70 120.55 1s3a s GLU 57 Ca 0.43 -1.44 0.00 0.00 0.02 0.00 0.00 54.97 53.97 1s3a s GLU 57 Cb -0.00 -1.41 0.00 0.00 0.10 0.00 0.00 34.13 32.81 1s3a s GLU 57 CO 0.24 0.29 0.00 0.00 0.02 0.00 0.00 175.26 175.81 1s3a n SER 59 N 0.55 0.00 0.00 0.00 7.64 -1.26 -4.17 113.62 116.38 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 -0.90 -3.01 0.00 0.00 175.04 171.13 1s3a n ASP 60 N 2.66 0.00 0.00 6.43 5.68 -1.26 -5.06 116.55 125.00 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 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 39.98 1s3a n ASP 60 CO 0.00 0.00 0.00 1.33 -1.33 0.00 0.00 177.20 177.20 1s3a n VAL 61 N -0.84 0.00 0.00 2.12 0.24 -1.26 -4.80 118.33 113.79 1s3a n VAL 61 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 1s3a n VAL 61 Cb 0.00 -0.07 0.00 0.00 -1.47 0.00 0.00 33.84 32.30 1s3a n VAL 61 CO 0.00 0.00 0.00 1.67 -2.14 0.00 0.00 176.83 176.36 1s3a n GLN 62 N 0.00 0.00 -2.89 7.34 7.27 -1.26 -3.82 117.38 124.02 1s3a n GLN 62 Ca 0.00 0.00 -0.44 0.00 0.07 0.00 0.00 57.00 56.63 1s3a n GLN 62 Cb 0.00 0.00 -0.01 0.00 2.41 0.00 0.00 30.24 32.64 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 3.98 0.16 3.69 0.04 -1.25 -4.23 135.00 137.40 1s3a s PRO 63 Ca 0.00 -2.32 0.03 0.00 0.04 0.00 0.00 61.00 58.75 1s3a s PRO 63 Cb 0.00 -5.11 -0.03 0.00 0.04 0.00 0.00 34.50 29.40 1s3a s PRO 63 CO 0.00 -1.84 0.27 0.15 0.04 0.00 0.00 177.00 175.62 1s3a s LYS 64 N 2.20 3.35 -0.38 4.56 3.01 -1.22 0.46 119.74 131.72 1s3a s LYS 64 Ca 0.42 -0.66 -0.06 0.00 -1.01 0.00 0.00 55.97 54.66 1s3a s LYS 64 Cb -0.02 -2.90 0.07 0.00 -1.01 0.00 0.00 37.83 33.97 1s3a s LYS 64 CO -0.01 0.50 0.17 -1.17 0.51 0.00 0.00 175.35 175.36 1s3a s LEU 65 N -3.32 4.81 -0.13 3.17 2.96 0.18 -0.65 118.68 125.71 1s3a s LEU 65 Ca 0.34 -1.52 -0.22 0.00 -0.22 0.00 0.00 54.13 52.50 1s3a s LEU 65 Cb -0.11 -1.88 -0.03 0.00 0.50 0.00 0.00 46.19 44.67 1s3a s LEU 65 CO 0.28 -0.45 0.67 0.86 -1.32 0.00 0.00 176.35 176.38 1s3a s TRP 66 N 1.32 3.48 -0.01 5.38 -0.11 0.58 -0.10 118.94 129.48 1s3a s TRP 66 Ca 0.02 1.10 0.03 0.00 1.22 0.00 0.00 56.10 58.47 1s3a s TRP 66 Cb -0.22 -2.80 -0.00 0.00 -1.50 0.00 0.00 33.47 28.95 1s3a s TRP 66 CO 0.00 -0.03 -0.09 0.00 -4.62 0.00 0.00 176.95 172.21 1s3a s ALA 67 N 1.32 0.79 -0.32 5.86 0.00 0.25 -0.08 121.76 129.58 1s3a s ALA 67 Ca 0.33 -0.37 -0.02 0.00 0.00 0.00 0.00 51.96 51.90 1s3a s ALA 67 Cb -0.17 -0.23 0.11 0.00 0.00 0.00 0.00 23.12 22.84 1s3a s ALA 67 CO 0.14 0.17 0.15 0.50 0.00 0.00 0.00 175.76 176.72 1s3a s ARG 68 N -0.08 0.43 0.82 0.00 6.06 -0.34 0.22 118.95 126.05 1s3a s ARG 68 Ca 0.01 -0.91 -0.12 0.00 -2.50 0.00 0.00 55.73 52.22 1s3a s ARG 68 Cb -0.05 -1.38 0.08 0.00 0.06 0.00 0.00 34.95 33.66 1s3a s ARG 68 CO -0.00 -1.08 1.10 0.71 -2.50 0.00 0.00 175.30 173.53 1s3a s TYR 69 N 1.65 2.75 -2.47 5.12 2.02 -0.28 -0.57 117.35 125.58 1s3a s TYR 69 Ca 0.12 1.13 0.27 0.00 -0.37 0.00 0.00 57.07 58.22 1s3a s TYR 69 Cb -0.19 -3.15 1.03 0.00 -0.40 0.00 0.00 41.96 39.25 1s3a s TYR 69 CO -0.23 -1.89 1.73 0.00 -1.57 0.00 0.00 175.55 173.59 1s3a n ALA 70 N -3.51 2.57 0.26 3.71 0.00 -1.26 -1.31 120.51 120.98 1s3a n ALA 70 Ca 0.07 -0.45 0.15 0.00 0.00 0.00 0.00 53.44 53.21 1s3a n ALA 70 Cb 0.56 -1.16 0.62 0.00 0.00 0.00 0.00 19.45 19.48 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 2.31 0.00 -2.01 0.00 3.57 -1.90 -3.47 116.94 115.44 1s3a h PHE 71 Ca 0.00 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.50 1s3a h PHE 71 Cb 0.49 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.23 1s3a h PHE 71 CO 0.01 0.06 0.00 0.41 -2.23 0.00 0.00 178.31 176.56 1s3a n GLY 72 N 0.07 0.47 3.06 2.40 0.00 -0.42 -5.08 105.19 105.68 1s3a n GLY 72 Ca 0.00 -0.46 -0.20 0.00 0.00 0.00 0.00 46.02 45.36 1s3a n GLY 72 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1s3a s GLN 73 N -3.85 0.91 0.36 1.61 0.74 -1.24 -4.99 119.66 113.21 1s3a s GLN 73 Ca 0.00 -0.42 0.07 0.00 0.05 0.00 0.00 55.36 55.07 1s3a s GLN 73 Cb 0.00 -0.88 -0.02 0.00 1.10 0.00 0.00 33.01 33.21 1s3a s GLN 73 CO 0.00 0.24 0.36 -1.83 -0.55 0.00 0.00 175.29 173.51 1s3a s GLU 74 N -0.30 2.74 -0.24 1.67 1.03 -1.26 -1.12 118.70 121.21 1s3a s GLU 74 Ca 0.04 -1.32 -0.16 0.00 0.03 0.00 0.00 54.97 53.56 1s3a s GLU 74 Cb -0.04 -2.52 0.07 0.00 -0.80 0.00 0.00 34.13 30.83 1s3a s GLU 74 CO -0.00 -0.02 0.61 0.99 -1.33 0.00 0.00 175.26 175.50 1s3a s THR 75 N -2.34 -0.01 -0.37 1.83 2.01 0.13 -4.94 115.64 111.97 1s3a s THR 75 Ca 0.45 0.02 0.02 0.00 0.31 0.00 0.00 61.69 62.49 1s3a s THR 75 Cb -0.06 -0.87 0.15 0.00 0.01 0.00 0.00 72.50 71.73 1s3a s THR 75 CO 0.28 0.01 0.34 0.54 -0.69 0.00 0.00 174.62 175.10 1s3a s ASN 76 N 1.14 1.53 -0.16 3.53 2.20 -1.07 0.87 114.94 122.98 1s3a s ASN 76 Ca -0.06 -1.71 -0.11 0.00 -0.94 0.00 0.00 52.86 50.03 1s3a s ASN 76 Cb -0.05 0.36 0.05 0.00 -2.00 0.00 0.00 41.25 39.61 1s3a s ASN 76 CO -0.11 -0.27 0.41 0.54 -2.94 0.00 0.00 177.10 174.73 1s3a s VAL 77 N 1.35 -0.02 -0.42 3.54 0.11 0.86 -4.71 120.40 121.11 1s3a s VAL 77 Ca 0.17 0.06 -0.41 0.00 -2.93 0.00 0.00 61.98 58.87 1s3a s VAL 77 Cb -0.17 -0.59 -0.16 0.00 -1.53 0.00 0.00 36.38 33.92 1s3a s VAL 77 CO -0.02 0.02 2.00 -2.65 -3.33 0.00 0.00 175.10 171.12 1s3a n PRO 78 N 3.72 0.50 -0.45 1.54 -0.02 -1.24 0.47 135.00 139.53 1s3a n PRO 78 Ca -0.19 0.16 0.08 0.00 -2.02 0.00 0.00 63.50 61.52 1s3a n PRO 78 Cb 0.56 -1.87 0.26 0.00 -0.02 0.00 0.00 33.50 32.43 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 7.21 3.94 -0.30 2.45 -0.00 0.17 -4.70 117.00 125.77 1s3a n LEU 79 Ca 0.42 -2.69 0.25 0.00 -0.00 0.00 0.00 56.01 53.99 1s3a n LEU 79 Cb 0.06 -0.49 0.56 0.00 -0.00 0.00 0.00 43.42 43.55 1s3a n LEU 79 CO 0.84 0.70 1.24 -1.13 -0.00 0.00 0.00 177.39 179.04 1s3a h ASN 80 N 2.35 0.34 -0.00 1.45 -0.73 -1.89 -1.91 115.58 115.20 1s3a h ASN 80 Ca 0.00 0.06 0.00 0.00 1.87 0.00 0.00 56.30 58.23 1s3a h ASN 80 Cb 1.33 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.92 1s3a h ASN 80 CO 0.20 0.08 0.00 0.59 -0.37 0.00 0.00 177.43 177.92 1s3a n ASN 81 N -4.52 0.03 -4.41 1.15 3.02 -1.26 -4.76 115.26 104.51 1s3a n ASN 81 Ca 0.24 -1.16 -0.31 0.00 -0.03 0.00 0.00 54.58 53.33 1s3a n ASN 81 Cb 0.92 -0.00 -0.14 0.00 -0.61 0.00 0.00 39.78 39.95 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 -2.00 2.47 0.78 3.10 0.08 -0.72 -5.09 117.98 116.60 1s3a s PHE 82 Ca 0.41 -0.32 -0.13 0.00 0.12 0.00 0.00 56.93 57.01 1s3a s PHE 82 Cb 0.19 -1.45 0.18 0.00 -0.57 0.00 0.00 43.02 41.37 1s3a s PHE 82 CO 0.31 0.19 1.01 0.43 -0.10 0.00 0.00 175.22 177.06 1s3a n SER 83 N 1.72 -0.13 0.19 1.36 7.64 -1.26 -3.95 113.62 119.18 1s3a n SER 83 Ca -0.16 -1.33 -0.17 0.00 1.01 0.00 0.00 58.87 58.21 1s3a n SER 83 Cb 0.52 -0.78 -0.10 0.00 -1.01 0.00 0.00 64.21 62.84 1s3a n SER 83 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1s3a h ALA 84 N -1.92 -1.06 -0.40 -0.43 0.00 -1.66 0.28 119.26 114.07 1s3a h ALA 84 Ca -0.33 -0.14 -0.13 0.00 0.00 0.00 0.00 54.91 54.30 1s3a h ALA 84 Cb 0.92 0.82 -0.01 0.00 0.00 0.00 0.00 17.79 19.52 1s3a h ALA 84 CO 0.23 -1.14 -0.27 0.22 0.00 0.00 0.00 179.25 178.29 1s3a h ASP 85 N -0.85 0.92 -0.05 0.00 3.58 -1.94 -1.67 116.42 116.41 1s3a h ASP 85 Ca -0.03 -0.43 0.04 0.00 0.42 0.00 0.00 57.03 57.03 1s3a h ASP 85 Cb 0.79 -0.26 -0.05 0.00 1.72 0.00 0.00 39.33 41.54 1s3a h ASP 85 CO -0.19 1.16 -0.24 1.56 -2.88 0.00 0.00 179.24 178.65 1s3a h GLN 86 N 0.70 -0.34 -0.65 0.28 1.08 -1.88 0.31 115.11 114.61 1s3a h GLN 86 Ca 0.08 0.02 -0.00 0.00 -1.45 0.00 0.00 58.65 57.30 1s3a h GLN 86 Cb 0.84 0.08 -0.03 0.00 -0.05 0.00 0.00 27.48 28.32 1s3a h GLN 86 CO 0.07 -0.22 0.39 -0.39 -0.95 0.00 0.00 178.83 177.73 1s3a h VAL 87 N -0.35 1.19 -0.27 -0.54 -1.51 -0.31 0.22 116.25 114.69 1s3a h VAL 87 Ca 0.08 -0.43 -0.09 0.00 -1.23 0.00 0.00 66.70 65.02 1s3a h VAL 87 Cb 0.46 0.30 -0.01 0.00 -2.13 0.00 0.00 31.29 29.90 1s3a h VAL 87 CO -0.25 0.20 -0.23 0.71 -1.23 0.00 0.00 177.57 176.77 1s3a h THR 88 N 0.89 1.26 0.00 7.19 1.35 -0.59 0.34 112.91 123.35 1s3a h THR 88 Ca 0.23 -1.23 -0.17 0.00 -0.55 0.00 0.00 66.41 64.70 1s3a h THR 88 Cb -0.02 1.30 -0.03 0.00 -1.73 0.00 0.00 68.15 67.68 1s3a h THR 88 CO -0.04 0.39 -1.37 -0.09 -0.25 0.00 0.00 175.52 174.16 1s3a h ARG 89 N 0.45 0.00 -0.54 4.72 2.43 -0.29 -1.56 114.38 119.59 1s3a h ARG 89 Ca 0.07 0.00 -0.08 0.00 -0.81 0.00 0.00 59.98 59.16 1s3a h ARG 89 Cb 0.64 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.17 1s3a h ARG 89 CO 0.05 0.30 0.01 0.00 -1.51 0.00 0.00 179.97 178.81 1s3a h ALA 90 N 1.42 0.99 0.38 2.80 0.00 -0.32 0.79 119.26 125.33 1s3a h ALA 90 Ca -0.16 -0.28 -0.00 0.00 0.00 0.00 0.00 54.91 54.47 1s3a h ALA 90 Cb 1.58 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 19.13 1s3a h ALA 90 CO 0.05 0.62 -0.48 -0.07 0.00 0.00 0.00 179.25 179.37 1s3a h LEU 91 N 0.85 -1.33 -0.81 0.00 4.07 -0.22 -0.82 115.31 117.04 1s3a h LEU 91 Ca 0.16 0.12 0.08 0.00 0.08 0.00 0.00 57.88 58.32 1s3a h LEU 91 Cb 0.49 0.46 -0.07 0.00 1.08 0.00 0.00 40.66 42.62 1s3a h LEU 91 CO 0.02 -0.61 0.47 -0.08 -1.08 0.00 0.00 178.44 177.17 1s3a h GLU 92 N -0.89 0.79 -0.00 1.13 4.81 -1.12 0.33 114.58 119.63 1s3a h GLU 92 Ca -0.04 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.15 1s3a h GLU 92 Cb 0.80 -0.18 -0.01 0.00 0.63 0.00 0.00 28.75 30.00 1s3a h GLU 92 CO -0.12 0.52 -0.08 -0.91 -0.73 0.00 0.00 179.01 177.70 1s3a h ASN 93 N 0.81 -0.23 -0.60 1.04 2.35 -0.62 -0.42 115.58 117.91 1s3a h ASN 93 Ca 0.38 0.03 0.01 0.00 -0.55 0.00 0.00 56.30 56.17 1s3a h ASN 93 Cb 0.31 0.09 -0.03 0.00 0.05 0.00 0.00 38.32 38.73 1s3a h ASN 93 CO -0.23 -0.07 0.38 -0.37 -1.65 0.00 0.00 177.43 175.49 1s3a h VAL 94 N -0.09 1.12 0.08 2.81 -1.51 -0.53 0.32 116.25 118.45 1s3a h VAL 94 Ca 0.00 -0.27 -0.35 0.00 -1.23 0.00 0.00 66.70 64.86 1s3a h VAL 94 Cb 0.10 0.28 -0.03 0.00 -2.13 0.00 0.00 31.29 29.51 1s3a h VAL 94 CO -0.05 0.14 -1.97 0.00 -1.23 0.00 0.00 177.57 174.46 1s3a n LEU 95 N -4.70 2.14 0.07 4.19 -0.00 0.11 -0.69 117.00 118.13 1s3a n LEU 95 Ca 0.05 0.23 0.10 0.00 -0.00 0.00 0.00 56.01 56.39 1s3a n LEU 95 Cb 0.04 -0.73 -0.04 0.00 -0.00 0.00 0.00 43.42 42.69 1s3a n LEU 95 CO 0.34 0.73 -0.17 -1.20 -0.00 0.00 0.00 177.39 177.10 1s3a n SER 96 N -3.33 0.68 0.00 1.45 7.64 -0.18 -4.33 113.62 115.54 1s3a n SER 96 Ca -0.29 0.27 0.00 0.00 1.01 0.00 0.00 58.87 59.86 1s3a n SER 96 Cb 1.05 0.71 0.00 0.00 -1.01 0.00 0.00 64.21 64.96 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 1.23 0.17 0.02 0.23 0.00 -0.50 -4.81 105.19 101.53 1s3a n GLY 97 Ca -0.02 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.09 1s3a n GLY 97 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1s3a n LYS 98 N -1.24 0.66 0.00 1.61 5.02 0.14 -4.96 118.16 119.39 1s3a n LYS 98 Ca 0.00 -0.17 0.00 0.00 -2.02 0.00 0.00 58.31 56.12 1s3a n LYS 98 Cb 0.00 -1.53 0.00 0.00 -0.02 0.00 0.00 35.03 33.48 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88