#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 0.02 0.99 -0.00 -1.24 -4.25 117.00 112.52 1s3a n LEU 16 Ca 0.00 -0.88 -0.19 0.00 -0.00 0.00 0.00 56.01 54.94 1s3a n LEU 16 Cb 0.00 1.24 -0.14 0.00 -0.00 0.00 0.00 43.42 44.52 1s3a n LEU 16 CO 0.00 -0.28 0.13 0.03 -0.00 0.00 0.00 177.39 177.27 1s3a h ARG 17 N 0.00 0.25 -1.78 1.47 3.08 -1.60 -3.44 114.38 112.37 1s3a h ARG 17 Ca -0.11 -0.41 0.02 0.00 0.07 0.00 0.00 59.98 59.55 1s3a h ARG 17 Cb 0.41 0.15 -0.21 0.00 0.08 0.00 0.00 29.97 30.40 1s3a h ARG 17 CO 0.14 1.18 0.38 -1.83 -1.07 0.00 0.00 179.97 178.77 1s3a s GLU 18 N -2.49 0.81 -0.09 0.04 -1.05 0.07 -4.74 118.70 111.25 1s3a s GLU 18 Ca -0.14 0.19 0.02 0.00 -0.15 0.00 0.00 54.97 54.89 1s3a s GLU 18 Cb 0.00 0.38 0.01 0.00 -0.44 0.00 0.00 34.13 34.09 1s3a s GLU 18 CO 0.80 -0.25 -0.16 0.42 0.95 0.00 0.00 175.26 177.02 1s3a s ILE 19 N -1.19 1.50 -0.27 1.83 -1.09 -0.09 -1.07 121.20 120.82 1s3a s ILE 19 Ca -0.06 -0.67 0.00 0.00 -2.23 0.00 0.00 60.65 57.69 1s3a s ILE 19 Cb -0.00 -1.35 0.08 0.00 -1.58 0.00 0.00 42.46 39.61 1s3a s ILE 19 CO 0.05 0.44 0.02 -0.13 -1.23 0.00 0.00 174.94 174.10 1s3a s ARG 20 N 0.75 1.19 0.08 2.79 0.52 0.57 -0.95 118.95 123.90 1s3a s ARG 20 Ca -0.12 -1.12 -0.31 0.00 -0.52 0.00 0.00 55.73 53.67 1s3a s ARG 20 Cb -0.16 -2.45 -0.06 0.00 0.52 0.00 0.00 34.95 32.80 1s3a s ARG 20 CO 0.02 -0.79 1.22 0.42 0.02 0.00 0.00 175.30 176.20 1s3a s ILE 21 N 1.43 3.88 -0.31 1.52 1.01 0.38 -0.76 121.20 128.36 1s3a s ILE 21 Ca 0.03 1.37 -0.12 0.00 0.00 0.00 0.00 60.65 61.94 1s3a s ILE 21 Cb -0.18 -3.88 -0.03 0.00 0.01 0.00 0.00 42.46 38.38 1s3a s ILE 21 CO -0.13 0.12 0.20 -1.00 0.00 0.00 0.00 174.94 174.13 1s3a s HIS 22 N 0.95 3.22 0.00 3.97 3.76 0.52 0.24 115.29 127.94 1s3a s HIS 22 Ca 0.59 -0.07 0.00 0.00 -0.15 0.00 0.00 55.06 55.43 1s3a s HIS 22 Cb -0.31 -2.41 0.00 0.00 1.11 0.00 0.00 32.58 30.97 1s3a s HIS 22 CO 0.30 -0.26 0.00 -0.11 -0.85 0.00 0.00 174.74 173.82 1s3a n LEU 23 N 5.07 0.00 -0.43 0.89 7.94 0.12 -0.53 117.00 130.06 1s3a n LEU 23 Ca -0.13 0.00 0.01 0.00 -1.11 0.00 0.00 56.01 54.77 1s3a n LEU 23 Cb 0.51 0.00 -0.00 0.00 0.53 0.00 0.00 43.42 44.45 1s3a n LEU 23 CO 0.34 0.00 -0.14 0.00 -1.11 0.00 0.00 177.39 176.48 1s3a n GLN 25 N -1.94 0.00 -2.99 0.00 -0.06 -1.26 -4.08 117.38 107.06 1s3a n GLN 25 Ca -0.00 0.00 -0.35 0.00 -2.00 0.00 0.00 57.00 54.65 1s3a n GLN 25 Cb 0.14 0.00 -0.02 0.00 -4.06 0.00 0.00 30.24 26.30 1s3a n GLN 25 CO 0.00 0.00 0.00 2.89 -0.20 0.00 0.00 177.06 179.75 1s3a n ARG 26 N 0.90 3.98 -3.34 3.69 -4.01 -1.26 -4.79 116.66 111.82 1s3a n ARG 26 Ca 0.00 -4.70 -0.16 0.00 -1.04 0.00 0.00 57.85 51.95 1s3a n ARG 26 Cb 0.00 -2.37 -0.04 0.00 -3.04 0.00 0.00 32.46 27.01 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 0.43 2.28 -3.90 2.89 7.64 -1.26 -5.04 113.62 116.66 1s3a n SER 27 Ca 0.34 -2.14 -0.44 0.00 1.01 0.00 0.00 58.87 57.63 1s3a n SER 27 Cb 0.35 0.28 -0.12 0.00 -1.01 0.00 0.00 64.21 63.70 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 -0.60 0.00 -4.32 1.43 -0.02 -1.26 -4.82 135.00 125.40 1s3a n PRO 28 Ca -0.09 0.00 -0.17 0.00 -2.02 0.00 0.00 63.50 61.22 1s3a n PRO 28 Cb 0.33 -1.33 -0.10 0.00 -0.02 0.00 0.00 33.50 32.37 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 6.74 1.32 0.31 -1.23 0.00 -1.26 -4.37 107.32 108.84 1s3a s GLY 29 Ca 1.14 -1.61 0.11 0.00 0.00 0.00 0.00 44.72 44.36 1s3a s GLY 29 CO 0.51 -1.70 -0.14 -0.45 0.00 0.00 0.00 173.10 171.31 1s3a s SER 30 N -3.26 3.65 -0.04 1.64 0.15 -1.26 -5.00 113.70 109.59 1s3a s SER 30 Ca 0.21 -1.12 0.12 0.00 0.70 0.00 0.00 55.95 55.85 1s3a s SER 30 Cb 0.00 -0.32 -0.23 0.00 -1.71 0.00 0.00 66.02 63.76 1s3a s SER 30 CO 0.05 -0.09 0.68 0.06 1.20 0.00 0.00 173.24 175.13 1s3a h GLN 31 N 2.14 0.01 -0.11 5.44 -0.00 -1.90 -1.35 115.11 119.34 1s3a h GLN 31 Ca -0.41 -0.02 -0.16 0.00 -0.00 0.00 0.00 58.65 58.07 1s3a h GLN 31 Cb 1.25 0.01 -0.01 0.00 -0.00 0.00 0.00 27.48 28.73 1s3a h GLN 31 CO 0.66 0.53 -0.61 0.78 -0.00 0.00 0.00 178.83 180.19 1s3a h GLY 32 N 3.41 0.40 0.68 0.06 0.00 -1.91 0.40 103.07 106.12 1s3a h GLY 32 Ca -0.28 -0.50 -0.03 0.00 0.00 0.00 0.00 47.33 46.52 1s3a h GLY 32 CO 0.08 0.45 -0.28 -2.08 0.00 0.00 0.00 176.54 174.71 1s3a h VAL 33 N 0.27 0.18 -1.00 4.60 2.07 -1.67 -1.13 116.25 119.57 1s3a h VAL 33 Ca -0.01 -0.40 0.19 0.00 0.82 0.00 0.00 66.70 67.30 1s3a h VAL 33 Cb 1.14 0.25 -0.11 0.00 -1.52 0.00 0.00 31.29 31.06 1s3a h VAL 33 CO 0.10 0.03 0.61 0.08 0.02 0.00 0.00 177.57 178.42 1s3a h ARG 34 N -1.12 0.75 -0.14 1.57 0.11 -1.25 0.19 114.38 114.49 1s3a h ARG 34 Ca -0.08 -0.05 0.05 0.00 0.10 0.00 0.00 59.98 60.00 1s3a h ARG 34 Cb 0.65 -0.17 -0.05 0.00 1.11 0.00 0.00 29.97 31.50 1s3a h ARG 34 CO 0.13 0.50 -0.21 -0.44 0.10 0.00 0.00 179.97 180.04 1s3a h ASP 35 N 0.78 -0.67 -0.06 0.08 3.32 -0.78 0.34 116.42 119.43 1s3a h ASP 35 Ca 0.57 0.11 0.03 0.00 0.02 0.00 0.00 57.03 57.77 1s3a h ASP 35 Cb 0.88 0.30 -0.06 0.00 0.22 0.00 0.00 39.33 40.67 1s3a h ASP 35 CO -0.37 -0.26 -0.44 0.15 -1.72 0.00 0.00 179.24 176.60 1s3a h PHE 36 N -0.27 -1.25 -0.78 4.55 3.04 0.27 0.30 116.94 122.80 1s3a h PHE 36 Ca 0.10 0.04 0.15 0.00 3.98 0.00 0.00 57.97 62.25 1s3a h PHE 36 Cb 0.42 0.56 -0.10 0.00 2.56 0.00 0.00 35.95 39.39 1s3a h PHE 36 CO -0.32 -0.50 0.32 0.82 -2.02 0.00 0.00 178.31 176.61 1s3a h ILE 37 N -0.56 0.64 0.00 1.41 1.08 0.39 0.82 117.51 121.30 1s3a h ILE 37 Ca 0.05 -0.16 -0.19 0.00 -0.39 0.00 0.00 64.86 64.17 1s3a h ILE 37 Cb 0.65 0.15 -0.03 0.00 -3.07 0.00 0.00 36.82 34.52 1s3a h ILE 37 CO -0.36 0.08 -1.52 -1.84 -0.69 0.00 0.00 178.15 173.83 1s3a n GLU 38 N -5.00 0.35 0.06 2.37 -0.00 0.11 -4.02 120.64 114.50 1s3a n GLU 38 Ca 0.15 0.15 -0.21 0.00 -0.00 0.00 0.00 57.16 57.26 1s3a n GLU 38 Cb 0.44 -1.09 -0.11 0.00 -0.00 0.00 0.00 31.44 30.68 1s3a n GLU 38 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.13 176.91 1s3a h LYS 39 N -0.61 0.67 0.00 3.44 1.63 -0.66 -3.33 116.57 117.71 1s3a h LYS 39 Ca -0.29 -0.77 0.00 0.00 -0.85 0.00 0.00 60.65 58.74 1s3a h LYS 39 Cb 1.13 0.23 0.00 0.00 -0.60 0.00 0.00 32.23 32.99 1s3a h LYS 39 CO -0.18 1.34 -1.55 -2.13 -3.45 0.00 0.00 179.45 173.48 1s3a n ARG 40 N -3.83 0.76 0.00 1.90 3.00 0.50 -4.71 116.66 114.28 1s3a n ARG 40 Ca -0.12 -0.12 0.00 0.00 -0.00 0.00 0.00 57.85 57.61 1s3a n ARG 40 Cb 0.91 -1.37 0.00 0.00 0.00 0.00 0.00 32.46 32.00 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 -1.93 0.00 0.37 -0.14 4.19 0.27 0.16 117.16 120.08 1s3a n TYR 41 Ca -0.02 0.00 0.14 0.00 3.31 0.00 0.00 57.90 61.33 1s3a n TYR 41 Cb 0.40 -0.22 0.41 0.00 0.49 0.00 0.00 39.34 40.42 1s3a n TYR 41 CO 0.00 0.00 0.00 -0.24 0.91 0.00 0.00 176.86 177.53 1s3a h VAL 42 N 0.00 0.00 0.00 2.97 3.04 -1.87 0.75 116.25 121.14 1s3a h VAL 42 Ca 0.00 -0.62 -0.10 0.00 -1.01 0.00 0.00 66.70 64.97 1s3a h VAL 42 Cb 0.00 1.57 -0.01 0.00 -2.01 0.00 0.00 31.29 30.84 1s3a h VAL 42 CO 0.00 0.00 -0.49 -0.08 -1.01 0.00 0.00 177.57 175.99 1s3a h GLU 43 N 0.00 0.00 0.00 4.17 4.81 -1.29 0.15 114.58 122.42 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 0.71 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.09 1s3a h GLU 43 CO 0.00 0.49 -0.99 1.47 -0.73 0.00 0.00 179.01 179.25 1s3a n LEU 44 N -3.29 0.67 0.07 1.64 -0.00 0.41 -0.21 117.00 116.29 1s3a n LEU 44 Ca 0.01 0.17 -0.08 0.00 -0.00 0.00 0.00 56.01 56.11 1s3a n LEU 44 Cb 0.69 -0.10 0.04 0.00 -0.00 0.00 0.00 43.42 44.05 1s3a n LEU 44 CO 0.40 -0.07 0.35 0.50 -0.00 0.00 0.00 177.39 178.57 1s3a h LYS 45 N 0.00 0.29 0.00 1.47 3.11 -0.70 -0.36 116.57 120.38 1s3a h LYS 45 Ca 0.00 -0.25 -0.19 0.00 -2.81 0.00 0.00 60.65 57.39 1s3a h LYS 45 Cb 0.85 0.06 -0.03 0.00 -1.00 0.00 0.00 32.23 32.10 1s3a h LYS 45 CO 0.00 0.91 -1.29 1.57 -2.81 0.00 0.00 179.45 177.83 1s3a h LYS 46 N 0.19 0.00 -0.20 1.90 2.10 -0.69 -3.22 116.57 116.65 1s3a h LYS 46 Ca -0.03 0.00 -0.13 0.00 -2.00 0.00 0.00 60.65 58.49 1s3a h LYS 46 Cb 1.33 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 32.65 1s3a h LYS 46 CO 0.12 0.46 -0.44 0.00 -2.00 0.00 0.00 179.45 177.60 1s3a h ALA 47 N 1.28 0.88 -2.78 0.07 0.00 -0.39 -3.35 119.26 114.96 1s3a h ALA 47 Ca -0.15 -0.45 -0.60 0.00 0.00 0.00 0.00 54.91 53.71 1s3a h ALA 47 Cb 1.68 -0.10 -0.40 0.00 0.00 0.00 0.00 17.79 18.98 1s3a h ALA 47 CO 0.07 0.65 -0.79 -0.80 0.00 0.00 0.00 179.25 178.37 1s3a s ASN 48 N -6.87 3.14 0.10 0.00 0.01 -0.16 -5.02 114.94 106.14 1s3a s ASN 48 Ca -0.07 -2.86 -0.31 0.00 -0.71 0.00 0.00 52.86 48.92 1s3a s ASN 48 Cb 0.12 -0.87 -0.12 0.00 0.41 0.00 0.00 41.25 40.80 1s3a s ASN 48 CO 0.81 -0.22 1.60 1.55 -1.51 0.00 0.00 177.10 179.33 1s3a h PRO 49 N 6.29 -0.70 -1.24 -0.60 0.13 -1.70 -2.29 132.00 131.89 1s3a h PRO 49 Ca 0.10 0.05 -0.05 0.00 -0.87 0.00 0.00 66.00 65.22 1s3a h PRO 49 Cb 0.90 0.16 -0.03 0.00 0.13 0.00 0.00 31.00 32.16 1s3a h PRO 49 CO 0.45 -0.46 0.07 -3.47 -0.23 0.00 0.00 178.00 174.36 1s3a n ASP 50 N -5.47 3.73 -4.13 1.44 2.03 -1.26 -4.58 116.55 108.31 1s3a n ASP 50 Ca -0.09 -2.25 -0.37 0.00 0.52 0.00 0.00 54.79 52.60 1s3a n ASP 50 Cb 0.38 -0.69 -0.11 0.00 -0.72 0.00 0.00 41.12 39.98 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 -0.32 5.31 0.09 -2.67 0.20 -0.86 0.14 118.68 120.56 1s3a s LEU 51 Ca 0.06 -2.17 -0.31 0.00 0.69 0.00 0.00 54.13 52.39 1s3a s LEU 51 Cb 0.05 -1.86 -0.11 0.00 -0.43 0.00 0.00 46.19 43.84 1s3a s LEU 51 CO 0.01 -0.53 1.86 -2.65 -0.29 0.00 0.00 176.35 174.74 1s3a n PRO 52 N 4.43 2.71 -3.99 0.98 -0.02 -1.26 -4.81 135.00 133.04 1s3a n PRO 52 Ca -0.01 0.99 -0.31 0.00 -2.02 0.00 0.00 63.50 62.15 1s3a n PRO 52 Cb 0.41 -2.88 -0.15 0.00 -0.02 0.00 0.00 33.50 30.86 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 3.12 2.43 -0.09 4.25 1.01 -1.25 -0.91 121.20 129.76 1s3a s ILE 53 Ca 0.84 -2.73 0.00 0.00 0.00 0.00 0.00 60.65 58.76 1s3a s ILE 53 Cb -0.51 -2.75 -0.03 0.00 0.01 0.00 0.00 42.46 39.19 1s3a s ILE 53 CO 0.40 -0.68 -0.08 -0.76 0.00 0.00 0.00 174.94 173.82 1s3a s LEU 54 N 0.43 3.08 -0.14 2.97 1.43 -0.12 -5.02 118.68 121.32 1s3a s LEU 54 Ca 0.13 -0.09 -0.11 0.00 -1.03 0.00 0.00 54.13 53.03 1s3a s LEU 54 Cb -0.22 -1.68 -0.05 0.00 0.03 0.00 0.00 46.19 44.27 1s3a s LEU 54 CO -0.05 0.31 0.23 -0.51 0.23 0.00 0.00 176.35 176.56 1s3a s ILE 55 N -0.49 5.34 0.19 -0.59 -1.16 -1.26 -0.47 121.20 122.77 1s3a s ILE 55 Ca 0.07 0.42 0.06 0.00 -0.51 0.00 0.00 60.65 60.69 1s3a s ILE 55 Cb -0.12 -3.55 -0.05 0.00 0.61 0.00 0.00 42.46 39.35 1s3a s ILE 55 CO 0.02 0.48 -0.10 -0.13 -2.81 0.00 0.00 174.94 172.41 1s3a s ARG 56 N -0.14 1.24 -0.06 3.50 1.81 0.14 -4.88 118.95 120.56 1s3a s ARG 56 Ca 0.15 -1.56 0.02 0.00 -1.72 0.00 0.00 55.73 52.62 1s3a s ARG 56 Cb -0.13 -0.84 0.01 0.00 -0.45 0.00 0.00 34.95 33.54 1s3a s ARG 56 CO 0.04 0.09 -0.11 -1.21 -0.68 0.00 0.00 175.30 173.42 1s3a s GLU 57 N -3.73 1.55 0.03 3.54 2.02 -1.26 0.11 118.70 120.96 1s3a s GLU 57 Ca 0.22 -0.38 0.00 0.00 0.02 0.00 0.00 54.97 54.82 1s3a s GLU 57 Cb 0.02 -1.31 0.00 0.00 0.10 0.00 0.00 34.13 32.94 1s3a s GLU 57 CO 0.05 0.04 0.00 0.00 0.02 0.00 0.00 175.26 175.36 1s3a n SER 59 N 0.44 -1.35 0.00 0.00 3.41 -1.26 -4.99 113.62 109.87 1s3a n SER 59 Ca 0.00 0.34 0.00 0.00 -0.26 0.00 0.00 58.87 58.95 1s3a n SER 59 Cb 0.00 1.51 0.00 0.00 -0.26 0.00 0.00 64.21 65.46 1s3a n SER 59 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 1s3a n ASP 60 N -2.78 0.00 -0.09 4.04 -0.08 -1.26 -5.07 116.55 111.31 1s3a n ASP 60 Ca 0.00 0.00 -0.02 0.00 -1.51 0.00 0.00 54.79 53.26 1s3a n ASP 60 Cb 0.00 0.00 -0.02 0.00 2.34 0.00 0.00 41.12 43.44 1s3a n ASP 60 CO 0.00 0.00 0.00 0.52 0.12 0.00 0.00 177.20 177.84 1s3a n VAL 61 N 0.00 -0.15 0.02 5.18 0.31 -1.26 -4.82 118.33 117.61 1s3a n VAL 61 Ca 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 64.34 65.32 1s3a n VAL 61 Cb 0.00 -1.27 0.00 0.00 -0.91 0.00 0.00 33.84 31.66 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 -3.42 0.00 -3.47 5.55 0.00 -1.26 -4.02 117.38 110.77 1s3a n GLN 62 Ca 0.00 0.00 -0.43 0.00 -0.00 0.00 0.00 57.00 56.57 1s3a n GLN 62 Cb 0.06 0.00 -0.06 0.00 0.00 0.00 0.00 30.24 30.24 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 -1.32 3.02 0.08 3.69 0.05 -1.26 -3.86 135.00 135.40 1s3a s PRO 63 Ca 0.00 -2.20 0.04 0.00 0.05 0.00 0.00 61.00 58.89 1s3a s PRO 63 Cb 0.00 -4.14 -0.04 0.00 0.05 0.00 0.00 34.50 30.37 1s3a s PRO 63 CO 0.00 -1.25 0.01 0.15 0.05 0.00 0.00 177.00 175.96 1s3a s LYS 64 N 0.60 2.61 -0.39 4.56 3.01 0.31 0.28 119.74 130.72 1s3a s LYS 64 Ca 0.13 -0.80 -0.05 0.00 -1.01 0.00 0.00 55.97 54.24 1s3a s LYS 64 Cb -0.19 -2.57 0.09 0.00 -1.01 0.00 0.00 37.83 34.14 1s3a s LYS 64 CO -0.04 0.55 0.19 -1.17 0.51 0.00 0.00 175.35 175.39 1s3a s LEU 65 N -2.22 4.97 -0.08 3.17 2.96 0.11 -0.36 118.68 127.23 1s3a s LEU 65 Ca 0.25 -1.67 -0.18 0.00 -0.22 0.00 0.00 54.13 52.32 1s3a s LEU 65 Cb -0.12 -1.88 -0.05 0.00 0.50 0.00 0.00 46.19 44.65 1s3a s LEU 65 CO 0.18 -0.49 0.48 0.86 -1.32 0.00 0.00 176.35 176.05 1s3a s TRP 66 N 1.28 3.58 -0.01 5.38 -0.11 0.06 -0.37 118.94 128.75 1s3a s TRP 66 Ca 0.04 0.96 0.01 0.00 1.22 0.00 0.00 56.10 58.32 1s3a s TRP 66 Cb -0.22 -2.51 0.00 0.00 -1.50 0.00 0.00 33.47 29.24 1s3a s TRP 66 CO -0.01 0.29 -0.03 0.00 -4.62 0.00 0.00 176.95 172.59 1s3a s ALA 67 N 0.16 0.30 -0.33 5.86 0.00 0.16 -0.32 121.76 127.59 1s3a s ALA 67 Ca 0.26 -0.07 -0.01 0.00 0.00 0.00 0.00 51.96 52.14 1s3a s ALA 67 Cb -0.16 -0.14 0.11 0.00 0.00 0.00 0.00 23.12 22.94 1s3a s ALA 67 CO 0.12 0.04 0.14 0.50 0.00 0.00 0.00 175.76 176.56 1s3a s ARG 68 N 0.19 0.67 0.80 0.00 6.06 -0.24 -0.78 118.95 125.65 1s3a s ARG 68 Ca -0.02 -1.14 -0.12 0.00 -2.50 0.00 0.00 55.73 51.96 1s3a s ARG 68 Cb -0.04 -1.78 0.07 0.00 0.06 0.00 0.00 34.95 33.25 1s3a s ARG 68 CO -0.00 -1.05 1.10 0.71 -2.50 0.00 0.00 175.30 173.56 1s3a s TYR 69 N 1.45 2.86 -2.27 5.12 2.02 0.02 -0.75 117.35 125.79 1s3a s TYR 69 Ca 0.12 1.12 0.20 0.00 -0.37 0.00 0.00 57.07 58.14 1s3a s TYR 69 Cb -0.19 -3.14 0.61 0.00 -0.40 0.00 0.00 41.96 38.85 1s3a s TYR 69 CO -0.20 -1.75 1.47 0.00 -1.57 0.00 0.00 175.55 173.50 1s3a n ALA 70 N -3.41 2.48 0.51 3.71 0.00 -1.26 -1.04 120.51 121.50 1s3a n ALA 70 Ca 0.07 -0.66 0.12 0.00 0.00 0.00 0.00 53.44 52.97 1s3a n ALA 70 Cb 0.57 -1.02 0.45 0.00 0.00 0.00 0.00 19.45 19.45 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 0.64 0.68 0.00 0.00 3.72 -1.26 -4.88 117.46 116.36 1s3a n PHE 71 Ca 0.16 0.24 0.00 0.00 -0.05 0.00 0.00 57.45 57.81 1s3a n PHE 71 Cb 0.39 -0.89 0.00 0.00 -0.94 0.00 0.00 39.48 38.04 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 0.45 1.24 3.80 1.37 0.00 -0.21 -5.03 105.19 106.82 1s3a n GLY 72 Ca 0.04 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.74 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 -0.59 2.72 0.33 1.61 -0.21 -1.25 -4.77 119.66 117.50 1s3a s GLN 73 Ca 0.00 1.03 0.03 0.00 0.02 0.00 0.00 55.36 56.44 1s3a s GLN 73 Cb 0.00 -1.96 -0.04 0.00 1.00 0.00 0.00 33.01 32.01 1s3a s GLN 73 CO 0.00 -1.27 0.12 -1.83 -2.12 0.00 0.00 175.29 170.19 1s3a s GLU 74 N -4.97 1.66 -0.24 2.91 1.03 -1.26 -0.80 118.70 117.03 1s3a s GLU 74 Ca 0.59 -1.95 -0.28 0.00 0.03 0.00 0.00 54.97 53.36 1s3a s GLU 74 Cb -0.15 -0.41 0.15 0.00 -0.80 0.00 0.00 34.13 32.92 1s3a s GLU 74 CO 0.55 -0.38 1.14 -0.08 -1.33 0.00 0.00 175.26 175.16 1s3a s THR 75 N -3.47 0.00 -0.34 1.83 -1.32 0.04 -4.93 115.64 107.44 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 0.06 -1.00 0.14 0.00 -1.51 0.00 0.00 72.50 70.19 1s3a s THR 75 CO 0.16 0.00 0.30 0.54 -2.21 0.00 0.00 174.62 173.41 1s3a s ASN 76 N -0.57 1.90 -0.12 8.08 2.20 -1.10 0.36 114.94 125.69 1s3a s ASN 76 Ca 0.03 -1.55 -0.09 0.00 -0.94 0.00 0.00 52.86 50.31 1s3a s ASN 76 Cb -0.02 0.24 0.04 0.00 -2.00 0.00 0.00 41.25 39.51 1s3a s ASN 76 CO -0.05 -0.31 0.31 0.54 -2.94 0.00 0.00 177.10 174.65 1s3a s VAL 77 N 1.57 -0.02 -0.68 3.54 0.11 0.50 -4.65 120.40 120.78 1s3a s VAL 77 Ca 0.15 0.07 -0.35 0.00 -2.93 0.00 0.00 61.98 58.92 1s3a s VAL 77 Cb -0.17 -0.45 -0.17 0.00 -1.53 0.00 0.00 36.38 34.06 1s3a s VAL 77 CO -0.11 0.03 2.42 -2.65 -3.33 0.00 0.00 175.10 171.46 1s3a n PRO 78 N 3.60 0.33 -0.97 1.54 -0.02 -1.21 0.09 135.00 138.36 1s3a n PRO 78 Ca -0.19 0.05 -0.05 0.00 -2.02 0.00 0.00 63.50 61.29 1s3a n PRO 78 Cb 0.56 -1.91 0.29 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 10.20 5.80 -0.34 2.45 -0.00 0.14 -4.68 117.00 130.57 1s3a n LEU 79 Ca 0.55 -3.26 0.23 0.00 -0.00 0.00 0.00 56.01 53.52 1s3a n LEU 79 Cb 0.11 -0.73 0.48 0.00 -0.00 0.00 0.00 43.42 43.29 1s3a n LEU 79 CO 0.86 0.84 1.19 -1.13 -0.00 0.00 0.00 177.39 179.15 1s3a h ASN 80 N 2.42 0.51 -0.31 1.45 -0.00 -1.88 -1.24 115.58 116.53 1s3a h ASN 80 Ca 0.25 0.12 0.00 0.00 -0.00 0.00 0.00 56.30 56.67 1s3a h ASN 80 Cb 2.24 0.04 0.00 0.00 -0.00 0.00 0.00 38.32 40.60 1s3a h ASN 80 CO 0.69 0.04 0.00 0.59 -0.00 0.00 0.00 177.43 178.75 1s3a n ASN 81 N -4.76 2.92 -4.31 1.15 3.02 -1.26 -4.50 115.26 107.52 1s3a n ASN 81 Ca 0.28 -2.32 -0.29 0.00 -0.03 0.00 0.00 54.58 52.22 1s3a n ASN 81 Cb 0.90 -0.48 -0.15 0.00 -0.61 0.00 0.00 39.78 39.44 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 -1.76 2.17 0.73 3.10 0.08 -0.47 -5.14 117.98 116.69 1s3a s PHE 82 Ca 0.26 -0.40 -0.03 0.00 0.12 0.00 0.00 56.93 56.88 1s3a s PHE 82 Cb 0.18 -1.30 0.12 0.00 -0.57 0.00 0.00 43.02 41.45 1s3a s PHE 82 CO 0.11 0.11 1.01 0.45 -0.10 0.00 0.00 175.22 176.80 1s3a s SER 83 N -1.18 4.36 0.06 1.36 0.15 -1.26 -3.93 113.70 113.25 1s3a s SER 83 Ca 0.10 -0.12 -0.18 0.00 0.70 0.00 0.00 55.95 56.45 1s3a s SER 83 Cb -0.10 -0.31 -0.07 0.00 -1.71 0.00 0.00 66.02 63.83 1s3a s SER 83 CO 0.02 -1.86 1.29 0.00 1.20 0.00 0.00 173.24 173.89 1s3a h ALA 84 N -0.62 -0.75 0.00 5.45 0.00 -1.74 0.34 119.26 121.94 1s3a h ALA 84 Ca -0.39 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.47 1s3a h ALA 84 Cb 1.27 0.72 0.00 0.00 0.00 0.00 0.00 17.79 19.78 1s3a h ALA 84 CO 0.44 -0.83 -0.04 -0.44 0.00 0.00 0.00 179.25 178.38 1s3a h ASP 85 N -0.36 0.00 -0.04 0.00 3.32 -1.96 -1.97 116.42 115.41 1s3a h ASP 85 Ca 0.00 -0.01 -0.05 0.00 0.02 0.00 0.00 57.03 57.00 1s3a h ASP 85 Cb 0.38 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.93 1s3a h ASP 85 CO -0.17 0.00 -0.17 -0.61 -1.72 0.00 0.00 179.24 176.57 1s3a h GLN 86 N 0.00 0.18 -0.64 3.56 -0.00 -1.86 -0.96 115.11 115.39 1s3a h GLN 86 Ca 0.00 -0.14 0.00 0.00 -0.00 0.00 0.00 58.65 58.51 1s3a h GLN 86 Cb 0.86 0.03 -0.03 0.00 0.00 0.00 0.00 27.48 28.34 1s3a h GLN 86 CO 0.00 0.80 0.41 -0.39 0.00 0.00 0.00 178.83 179.65 1s3a h VAL 87 N -0.40 1.17 -0.35 2.39 -1.51 -0.14 0.41 116.25 117.82 1s3a h VAL 87 Ca -0.01 -0.34 -0.02 0.00 -1.23 0.00 0.00 66.70 65.10 1s3a h VAL 87 Cb 0.83 0.25 -0.02 0.00 -2.13 0.00 0.00 31.29 30.22 1s3a h VAL 87 CO 0.04 0.17 0.14 0.71 -1.23 0.00 0.00 177.57 177.40 1s3a h THR 88 N 0.87 1.18 -0.12 7.19 1.35 -1.35 0.26 112.91 122.30 1s3a h THR 88 Ca 0.23 -0.56 -0.13 0.00 -0.55 0.00 0.00 66.41 65.40 1s3a h THR 88 Cb -0.07 0.91 0.00 0.00 -1.73 0.00 0.00 68.15 67.26 1s3a h THR 88 CO -0.05 0.20 -0.44 -0.09 -0.25 0.00 0.00 175.52 174.89 1s3a h ARG 89 N 0.42 0.51 -0.19 4.72 2.43 -0.99 -1.69 114.38 119.58 1s3a h ARG 89 Ca 0.12 -0.39 -0.04 0.00 -0.81 0.00 0.00 59.98 58.85 1s3a h ARG 89 Cb 0.18 0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 29.79 1s3a h ARG 89 CO -0.01 1.01 -0.07 0.00 -1.51 0.00 0.00 179.97 179.39 1s3a h ALA 90 N 0.50 1.53 0.25 2.80 0.00 -0.12 0.20 119.26 124.40 1s3a h ALA 90 Ca -0.02 -0.18 0.01 0.00 0.00 0.00 0.00 54.91 54.72 1s3a h ALA 90 Cb 1.07 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.74 1s3a h ALA 90 CO 0.09 0.34 -0.33 -0.07 0.00 0.00 0.00 179.25 179.28 1s3a h LEU 91 N 0.28 -0.92 -0.67 0.00 4.07 -0.17 0.34 115.31 118.24 1s3a h LEU 91 Ca 0.06 0.09 0.02 0.00 0.08 0.00 0.00 57.88 58.13 1s3a h LEU 91 Cb 0.31 0.33 -0.04 0.00 1.08 0.00 0.00 40.66 42.34 1s3a h LEU 91 CO 0.01 -0.45 0.43 -0.08 -1.08 0.00 0.00 178.44 177.28 1s3a h GLU 92 N -0.64 0.84 0.04 1.13 4.22 -0.39 0.29 114.58 120.08 1s3a h GLU 92 Ca -0.00 -0.05 0.01 0.00 0.08 0.00 0.00 59.36 59.40 1s3a h GLU 92 Cb 0.61 -0.19 -0.03 0.00 0.50 0.00 0.00 28.75 29.65 1s3a h GLU 92 CO -0.11 0.56 -0.28 -0.91 -2.18 0.00 0.00 179.01 176.08 1s3a h ASN 93 N 0.87 -0.85 -0.54 1.04 -0.26 -0.39 -1.18 115.58 114.26 1s3a h ASN 93 Ca 0.26 0.09 0.05 0.00 -0.56 0.00 0.00 56.30 56.14 1s3a h ASN 93 Cb -0.05 0.32 -0.05 0.00 -1.06 0.00 0.00 38.32 37.48 1s3a h ASN 93 CO -0.08 -0.29 0.27 -0.37 -1.06 0.00 0.00 177.43 175.90 1s3a h VAL 94 N -0.38 0.93 0.02 2.81 -1.51 0.42 -1.03 116.25 117.52 1s3a h VAL 94 Ca -0.00 -0.18 -0.30 0.00 -1.23 0.00 0.00 66.70 64.99 1s3a h VAL 94 Cb 0.39 0.37 -0.04 0.00 -2.13 0.00 0.00 31.29 29.88 1s3a h VAL 94 CO -0.16 0.09 -1.72 0.17 -1.23 0.00 0.00 177.57 174.72 1s3a h LEU 95 N 0.52 0.08 -0.11 4.19 8.10 -0.40 0.14 115.31 127.82 1s3a h LEU 95 Ca 0.24 -0.16 -0.21 0.00 0.11 0.00 0.00 57.88 57.86 1s3a h LEU 95 Cb 0.17 -0.02 -0.02 0.00 -0.44 0.00 0.00 40.66 40.35 1s3a h LEU 95 CO -0.18 1.15 -0.98 0.28 -4.11 0.00 0.00 178.44 174.59 1s3a h SER 96 N 0.01 0.16 0.00 0.17 0.02 -1.23 -3.37 113.55 109.31 1s3a h SER 96 Ca -0.29 -0.15 -0.09 0.00 -0.84 0.00 0.00 61.79 60.41 1s3a h SER 96 Cb 2.01 -0.05 -0.08 0.00 0.14 0.00 0.00 62.40 64.42 1s3a h SER 96 CO 0.09 1.05 -0.13 0.61 -1.14 0.00 0.00 176.83 177.31 1s3a n GLY 97 N 1.16 0.51 0.14 -3.77 0.00 -0.77 -4.91 105.19 97.55 1s3a n GLY 97 Ca -0.03 -0.08 -0.28 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.77 0.60 0.00 1.61 0.00 0.42 -4.90 118.16 115.11 1s3a n LYS 98 Ca -0.10 0.25 0.00 0.00 0.00 0.00 0.00 58.31 58.46 1s3a n LYS 98 Cb 0.70 -1.50 0.00 0.00 0.00 0.00 0.00 35.03 34.23 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40