#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 0.46 -0.05 0.99 0.05 -1.20 -4.07 118.68 114.88 1s3a s LEU 16 Ca 0.00 -1.20 0.11 0.00 0.05 0.00 0.00 54.13 53.09 1s3a s LEU 16 Cb 0.00 2.04 -0.23 0.00 -2.05 0.00 0.00 46.19 45.95 1s3a s LEU 16 CO 0.00 -1.39 0.65 0.54 -0.55 0.00 0.00 176.35 175.60 1s3a n ARG 17 N -0.51 0.64 -3.56 1.48 1.74 -0.87 -4.67 116.66 110.91 1s3a n ARG 17 Ca -0.03 0.30 -0.14 0.00 -0.77 0.00 0.00 57.85 57.21 1s3a n ARG 17 Cb 0.61 -1.79 -0.06 0.00 -1.02 0.00 0.00 32.46 30.20 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 -2.60 0.82 -0.04 5.56 1.03 0.19 -4.73 118.70 118.93 1s3a s GLU 18 Ca -0.06 0.35 0.03 0.00 0.03 0.00 0.00 54.97 55.32 1s3a s GLU 18 Cb 0.08 0.39 0.01 0.00 -0.80 0.00 0.00 34.13 33.81 1s3a s GLU 18 CO 0.82 -0.23 -0.11 0.42 -1.33 0.00 0.00 175.26 174.84 1s3a s ILE 19 N -0.82 0.99 -0.15 1.83 -1.09 0.07 -0.43 121.20 121.60 1s3a s ILE 19 Ca -0.05 -0.44 -0.01 0.00 -2.23 0.00 0.00 60.65 57.93 1s3a s ILE 19 Cb -0.01 -0.89 0.04 0.00 -1.58 0.00 0.00 42.46 40.01 1s3a s ILE 19 CO 0.04 0.31 -0.05 -0.13 -1.23 0.00 0.00 174.94 173.89 1s3a s ARG 20 N 0.41 1.33 0.06 2.79 3.00 0.14 -1.16 118.95 125.52 1s3a s ARG 20 Ca -0.08 -0.41 -0.28 0.00 0.00 0.00 0.00 55.73 54.96 1s3a s ARG 20 Cb -0.12 -1.85 -0.05 0.00 0.00 0.00 0.00 34.95 32.93 1s3a s ARG 20 CO 0.02 -0.40 0.91 0.42 0.00 0.00 0.00 175.30 176.24 1s3a s ILE 21 N 1.69 4.66 -0.29 1.52 1.01 0.12 -0.14 121.20 129.77 1s3a s ILE 21 Ca 0.02 1.94 -0.12 0.00 0.00 0.00 0.00 60.65 62.48 1s3a s ILE 21 Cb -0.15 -4.26 -0.04 0.00 0.01 0.00 0.00 42.46 38.02 1s3a s ILE 21 CO -0.08 0.29 0.24 -1.00 0.00 0.00 0.00 174.94 174.40 1s3a s HIS 22 N 0.23 3.23 0.00 3.97 3.76 0.32 0.90 115.29 127.69 1s3a s HIS 22 Ca 0.46 0.11 0.00 0.00 -0.15 0.00 0.00 55.06 55.48 1s3a s HIS 22 Cb -0.22 -2.45 0.00 0.00 1.11 0.00 0.00 32.58 31.02 1s3a s HIS 22 CO 0.27 -0.22 0.00 -0.11 -0.85 0.00 0.00 174.74 173.83 1s3a n LEU 23 N 5.14 0.00 -1.82 0.89 7.94 0.21 -1.38 117.00 127.99 1s3a n LEU 23 Ca -0.12 0.00 -0.01 0.00 -1.11 0.00 0.00 56.01 54.76 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 0.35 0.00 -0.02 0.00 -1.11 0.00 0.00 177.39 176.61 1s3a s GLN 25 N -1.13 3.16 0.00 0.00 0.00 -1.26 -4.17 119.66 116.26 1s3a s GLN 25 Ca 0.04 1.19 0.00 0.00 -0.00 0.00 0.00 55.36 56.59 1s3a s GLN 25 Cb -0.01 -4.24 0.00 0.00 0.00 0.00 0.00 33.01 28.76 1s3a s GLN 25 CO 0.19 -2.07 0.00 -2.13 0.00 0.00 0.00 175.29 171.27 1s3a n ARG 26 N 8.59 0.00 -0.00 9.60 0.00 -1.26 -5.13 116.66 128.46 1s3a n ARG 26 Ca 0.22 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 58.07 1s3a n ARG 26 Cb 0.48 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.94 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 -2.26 0.00 -2.54 6.15 7.64 -1.26 -4.87 113.62 116.47 1s3a n SER 27 Ca 0.00 -0.01 -0.28 0.00 1.01 0.00 0.00 58.87 59.59 1s3a n SER 27 Cb 0.00 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.12 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 -0.01 0.00 -1.76 1.43 -0.02 -1.26 -4.82 135.00 128.56 1s3a n PRO 28 Ca 0.00 0.00 -0.41 0.00 -2.02 0.00 0.00 63.50 61.07 1s3a n PRO 28 Cb 0.00 -0.87 0.00 0.00 -0.02 0.00 0.00 33.50 32.62 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 3.99 1.07 2.65 -1.23 0.00 -1.26 -4.74 105.19 105.68 1s3a n GLY 29 Ca 0.36 0.28 -0.22 0.00 0.00 0.00 0.00 46.02 46.43 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 -0.24 1.62 -0.07 1.61 0.01 -1.26 -5.00 113.70 110.38 1s3a s SER 30 Ca 0.56 -0.20 0.14 0.00 1.31 0.00 0.00 55.95 57.76 1s3a s SER 30 Cb -0.48 -0.16 -0.23 0.00 0.21 0.00 0.00 66.02 65.36 1s3a s SER 30 CO 0.62 -0.29 0.56 0.00 0.41 0.00 0.00 173.24 174.53 1s3a n GLN 31 N 5.29 0.64 -0.07 12.44 10.64 -1.26 -1.70 117.38 143.36 1s3a n GLN 31 Ca -0.05 0.23 -0.04 0.00 -1.83 0.00 0.00 57.00 55.31 1s3a n GLN 31 Cb 0.50 -1.74 0.17 0.00 -0.86 0.00 0.00 30.24 28.31 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 3.63 0.75 0.42 2.61 0.00 -1.88 0.14 103.07 108.73 1s3a h GLY 32 Ca -0.33 -0.54 -0.01 0.00 0.00 0.00 0.00 47.33 46.46 1s3a h GLY 32 CO 0.07 0.49 -0.06 -0.24 0.00 0.00 0.00 176.54 176.80 1s3a h VAL 33 N 0.63 1.05 -0.78 4.60 3.04 -1.77 -1.47 116.25 121.56 1s3a h VAL 33 Ca 0.11 -1.15 0.08 0.00 -1.01 0.00 0.00 66.70 64.74 1s3a h VAL 33 Cb 0.53 1.72 -0.11 0.00 -2.01 0.00 0.00 31.29 31.42 1s3a h VAL 33 CO 0.03 0.26 -0.54 -0.09 -1.01 0.00 0.00 177.57 176.21 1s3a h ARG 34 N -0.75 -0.14 -0.96 4.17 2.43 -1.21 0.53 114.38 118.46 1s3a h ARG 34 Ca -0.02 0.01 0.08 0.00 -0.81 0.00 0.00 59.98 59.24 1s3a h ARG 34 Cb 0.54 0.03 -0.07 0.00 -0.42 0.00 0.00 29.97 30.05 1s3a h ARG 34 CO 0.03 -0.09 0.61 -0.44 -1.51 0.00 0.00 179.97 178.56 1s3a h ASP 35 N -0.14 0.94 0.35 -3.80 3.32 -0.76 0.49 116.42 116.82 1s3a h ASP 35 Ca 0.15 0.02 -0.02 0.00 0.02 0.00 0.00 57.03 57.21 1s3a h ASP 35 Cb 0.50 -0.17 0.00 0.00 0.22 0.00 0.00 39.33 39.88 1s3a h ASP 35 CO -0.82 0.57 -0.18 0.15 -1.72 0.00 0.00 179.24 177.25 1s3a h PHE 36 N 1.06 -0.46 -0.67 4.55 3.04 0.11 0.31 116.94 124.88 1s3a h PHE 36 Ca 0.43 -0.01 0.10 0.00 3.98 0.00 0.00 57.97 62.47 1s3a h PHE 36 Cb 0.26 0.15 -0.04 0.00 2.56 0.00 0.00 35.95 38.88 1s3a h PHE 36 CO -0.01 -0.28 0.45 0.82 -2.02 0.00 0.00 178.31 177.26 1s3a h ILE 37 N -0.48 0.91 0.00 1.41 1.08 0.18 0.78 117.51 121.39 1s3a h ILE 37 Ca -0.05 -0.18 0.00 0.00 -0.39 0.00 0.00 64.86 64.24 1s3a h ILE 37 Cb 0.38 0.34 0.00 0.00 -3.07 0.00 0.00 36.82 34.47 1s3a h ILE 37 CO 0.07 0.10 -0.64 1.21 -0.69 0.00 0.00 178.15 178.20 1s3a n GLU 38 N -4.48 0.34 0.12 2.37 2.13 0.15 -3.74 120.64 117.53 1s3a n GLU 38 Ca 0.11 0.13 0.03 0.00 0.66 0.00 0.00 57.16 58.10 1s3a n GLU 38 Cb 0.36 -1.08 0.02 0.00 0.27 0.00 0.00 31.44 31.00 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 -0.64 0.00 0.00 5.31 3.64 -0.55 -3.38 116.57 120.95 1s3a h LYS 39 Ca 0.00 0.00 -0.14 0.00 -1.27 0.00 0.00 60.65 59.24 1s3a h LYS 39 Cb 0.64 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.43 1s3a h LYS 39 CO 0.00 0.39 -1.57 -2.13 -2.27 0.00 0.00 179.45 173.88 1s3a n ARG 40 N -3.12 2.38 -0.22 1.90 3.00 -0.29 -4.73 116.66 115.58 1s3a n ARG 40 Ca -0.00 -0.01 -0.06 0.00 -0.00 0.00 0.00 57.85 57.78 1s3a n ARG 40 Cb 0.73 -1.22 -0.05 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 -2.27 -0.24 -0.01 -0.14 9.36 0.26 0.16 117.16 124.28 1s3a n TYR 41 Ca -0.13 0.67 -0.07 0.00 3.32 0.00 0.00 57.90 61.69 1s3a n TYR 41 Cb 0.73 -0.51 0.10 0.00 -0.63 0.00 0.00 39.34 39.03 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 1.30 0.00 2.97 3.04 -1.88 -0.79 116.25 120.89 1s3a h VAL 42 Ca 0.09 -1.58 0.00 0.00 -1.01 0.00 0.00 66.70 64.20 1s3a h VAL 42 Cb 0.22 1.56 0.00 0.00 -2.01 0.00 0.00 31.29 31.06 1s3a h VAL 42 CO -0.50 0.50 0.00 -0.08 -1.01 0.00 0.00 177.57 176.47 1s3a h GLU 43 N 0.47 0.00 -0.09 4.17 4.81 -0.54 -0.80 114.58 122.61 1s3a h GLU 43 Ca 0.04 0.00 -0.15 0.00 -0.13 0.00 0.00 59.36 59.12 1s3a h GLU 43 Cb 0.91 0.00 0.01 0.00 0.63 0.00 0.00 28.75 30.30 1s3a h GLU 43 CO 0.08 0.00 -0.54 1.25 -0.73 0.00 0.00 179.01 179.07 1s3a h LEU 44 N 0.00 0.63 -0.63 1.64 5.85 0.25 0.25 115.31 123.30 1s3a h LEU 44 Ca 0.00 -0.66 -0.13 0.00 0.84 0.00 0.00 57.88 57.93 1s3a h LEU 44 Cb 0.63 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 41.46 1s3a h LEU 44 CO 0.00 1.19 -0.32 0.50 -0.34 0.00 0.00 178.44 179.48 1s3a h LYS 45 N 0.12 0.73 0.00 1.25 3.64 -0.89 -2.65 116.57 118.76 1s3a h LYS 45 Ca -0.04 -0.33 -0.10 0.00 -1.27 0.00 0.00 60.65 58.91 1s3a h LYS 45 Cb 1.20 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.99 1s3a h LYS 45 CO 0.11 0.95 -0.46 1.57 -2.27 0.00 0.00 179.45 179.34 1s3a h LYS 46 N 0.62 0.00 0.00 1.90 2.10 -1.09 -3.27 116.57 116.83 1s3a h LYS 46 Ca 0.07 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.72 1s3a h LYS 46 Cb 0.84 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.17 1s3a h LYS 46 CO 0.07 0.46 -0.55 0.00 -2.00 0.00 0.00 179.45 177.43 1s3a n ALA 47 N -2.22 2.91 -3.60 0.07 0.00 0.89 -4.41 120.51 114.15 1s3a n ALA 47 Ca 0.02 -0.23 -0.28 0.00 0.00 0.00 0.00 53.44 52.95 1s3a n ALA 47 Cb 0.71 -1.20 -0.11 0.00 0.00 0.00 0.00 19.45 18.85 1s3a n ALA 47 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.50 176.70 1s3a s ASN 48 N -4.13 2.92 0.11 0.00 -0.87 -1.01 -5.01 114.94 106.95 1s3a s ASN 48 Ca 0.07 -3.07 -0.29 0.00 -1.57 0.00 0.00 52.86 48.00 1s3a s ASN 48 Cb 0.14 -0.86 -0.09 0.00 -0.02 0.00 0.00 41.25 40.42 1s3a s ASN 48 CO 0.71 -0.19 1.61 1.55 -2.57 0.00 0.00 177.10 178.21 1s3a h PRO 49 N 5.97 -0.58 -1.83 -0.60 0.13 -1.77 -2.09 132.00 131.23 1s3a h PRO 49 Ca 0.15 0.04 -0.28 0.00 -0.87 0.00 0.00 66.00 65.05 1s3a h PRO 49 Cb 0.88 0.13 -0.11 0.00 0.13 0.00 0.00 31.00 32.04 1s3a h PRO 49 CO 0.47 -0.38 0.17 -3.47 -0.23 0.00 0.00 178.00 174.56 1s3a n ASP 50 N -5.44 6.01 -3.87 1.44 2.03 -1.26 -4.68 116.55 110.78 1s3a n ASP 50 Ca -0.07 -2.86 -0.30 0.00 0.52 0.00 0.00 54.79 52.08 1s3a n ASP 50 Cb 0.35 -1.19 -0.15 0.00 -0.72 0.00 0.00 41.12 39.42 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 -1.20 3.60 0.13 -2.67 2.96 -0.79 -0.22 118.68 120.50 1s3a s LEU 51 Ca 0.39 -2.21 -0.34 0.00 -0.22 0.00 0.00 54.13 51.75 1s3a s LEU 51 Cb 0.24 -1.30 -0.13 0.00 0.50 0.00 0.00 46.19 45.50 1s3a s LEU 51 CO -0.06 -0.35 1.64 -2.65 -1.32 0.00 0.00 176.35 173.61 1s3a n PRO 52 N 4.14 2.23 -3.77 0.98 -0.02 -1.26 -4.87 135.00 132.42 1s3a n PRO 52 Ca 0.03 0.80 -0.29 0.00 -2.02 0.00 0.00 63.50 62.03 1s3a n PRO 52 Cb 0.39 -2.60 -0.16 0.00 -0.02 0.00 0.00 33.50 31.12 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 1.44 0.87 0.02 4.25 1.01 -1.25 -0.75 121.20 126.78 1s3a s ILE 53 Ca 0.81 -1.06 0.07 0.00 0.00 0.00 0.00 60.65 60.46 1s3a s ILE 53 Cb -0.66 -1.46 -0.03 0.00 0.01 0.00 0.00 42.46 40.32 1s3a s ILE 53 CO 0.39 -0.40 -0.19 -0.76 0.00 0.00 0.00 174.94 173.98 1s3a s LEU 54 N 1.66 2.51 -0.44 2.97 2.01 -0.31 -5.02 118.68 122.07 1s3a s LEU 54 Ca 0.03 -0.40 -0.09 0.00 0.01 0.00 0.00 54.13 53.67 1s3a s LEU 54 Cb -0.17 -1.48 0.09 0.00 0.01 0.00 0.00 46.19 44.64 1s3a s LEU 54 CO -0.15 0.28 0.29 -0.51 1.01 0.00 0.00 176.35 177.27 1s3a s ILE 55 N -0.83 4.24 0.52 -0.59 -1.16 -1.26 -0.70 121.20 121.41 1s3a s ILE 55 Ca 0.13 -1.52 0.06 0.00 -0.51 0.00 0.00 60.65 58.81 1s3a s ILE 55 Cb -0.10 -3.66 0.05 0.00 0.61 0.00 0.00 42.46 39.35 1s3a s ILE 55 CO 0.03 -0.60 0.72 -0.13 -2.81 0.00 0.00 174.94 172.15 1s3a s ARG 56 N 1.41 2.50 0.56 3.50 1.81 0.26 -4.94 118.95 124.05 1s3a s ARG 56 Ca 0.04 -1.27 -0.01 0.00 -1.72 0.00 0.00 55.73 52.77 1s3a s ARG 56 Cb -0.24 -2.63 0.03 0.00 -0.45 0.00 0.00 34.95 31.65 1s3a s ARG 56 CO 0.01 -0.65 0.81 -2.00 -0.68 0.00 0.00 175.30 172.79 1s3a s GLU 57 N -4.60 2.66 -0.25 3.54 2.12 -1.26 -0.61 118.70 120.30 1s3a s GLU 57 Ca 0.59 -0.51 -0.28 0.00 0.36 0.00 0.00 54.97 55.12 1s3a s GLU 57 Cb -0.08 -2.42 -0.04 0.00 0.26 0.00 0.00 34.13 31.85 1s3a s GLU 57 CO 0.37 -0.69 2.09 0.00 -0.54 0.00 0.00 175.26 176.48 1s3a n SER 59 N 11.19 1.54 -0.49 0.00 7.64 -1.26 -5.02 113.62 127.21 1s3a n SER 59 Ca 0.28 -0.24 0.00 0.00 1.01 0.00 0.00 58.87 59.92 1s3a n SER 59 Cb 0.45 0.79 0.00 0.00 -1.01 0.00 0.00 64.21 64.44 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 -0.94 0.00 -0.15 6.43 9.92 -1.26 -5.07 116.55 125.47 1s3a n ASP 60 Ca 0.00 -0.49 -0.04 0.00 -0.53 0.00 0.00 54.79 53.73 1s3a n ASP 60 Cb 0.00 0.00 -0.04 0.00 -0.64 0.00 0.00 41.12 40.44 1s3a n ASP 60 CO 0.00 0.00 0.00 0.52 0.13 0.00 0.00 177.20 177.85 1s3a n VAL 61 N 0.00 -0.25 0.03 2.53 0.31 -1.26 -4.86 118.33 114.83 1s3a n VAL 61 Ca 0.00 1.50 0.00 0.00 -0.01 0.00 0.00 64.34 65.83 1s3a n VAL 61 Cb 0.00 -1.92 0.00 0.00 -0.91 0.00 0.00 33.84 31.01 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 -3.80 0.00 -3.34 5.55 7.27 -1.26 -4.47 117.38 117.33 1s3a n GLN 62 Ca 0.01 0.00 -0.39 0.00 0.07 0.00 0.00 57.00 56.68 1s3a n GLN 62 Cb 0.09 0.00 -0.03 0.00 2.41 0.00 0.00 30.24 32.72 1s3a n GLN 62 CO 0.00 0.00 0.00 -0.35 0.07 0.00 0.00 177.06 176.78 1s3a n PRO 63 N -2.71 3.43 -3.99 3.69 -0.04 -1.26 -3.85 135.00 130.27 1s3a n PRO 63 Ca 0.00 -4.52 -0.33 0.00 -0.04 0.00 0.00 63.50 58.60 1s3a n PRO 63 Cb 0.00 -2.46 -0.06 0.00 -0.04 0.00 0.00 33.50 30.94 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 -1.94 3.27 -0.46 0.54 3.01 -0.48 0.35 119.74 124.03 1s3a s LYS 64 Ca 0.31 -0.39 -0.11 0.00 -1.01 0.00 0.00 55.97 54.77 1s3a s LYS 64 Cb -0.01 -2.99 0.10 0.00 -1.01 0.00 0.00 37.83 33.91 1s3a s LYS 64 CO -0.03 0.67 0.34 -1.17 0.51 0.00 0.00 175.35 175.67 1s3a s LEU 65 N -1.81 5.57 -0.37 3.17 2.96 0.13 -0.53 118.68 127.80 1s3a s LEU 65 Ca 0.25 -1.68 -0.21 0.00 -0.22 0.00 0.00 54.13 52.27 1s3a s LEU 65 Cb -0.12 -2.05 0.01 0.00 0.50 0.00 0.00 46.19 44.52 1s3a s LEU 65 CO 0.16 -0.66 0.65 0.86 -1.32 0.00 0.00 176.35 176.04 1s3a s TRP 66 N 1.45 3.13 -0.03 5.38 -0.11 0.81 -0.56 118.94 129.00 1s3a s TRP 66 Ca 0.04 0.28 0.06 0.00 1.22 0.00 0.00 56.10 57.71 1s3a s TRP 66 Cb -0.25 -3.21 -0.02 0.00 -1.50 0.00 0.00 33.47 28.49 1s3a s TRP 66 CO 0.02 -0.69 -0.23 0.00 -4.62 0.00 0.00 176.95 171.43 1s3a s ALA 67 N 2.77 2.29 -0.34 5.86 0.00 0.29 0.27 121.76 132.91 1s3a s ALA 67 Ca 0.25 -1.07 -0.01 0.00 0.00 0.00 0.00 51.96 51.12 1s3a s ALA 67 Cb -0.14 -0.68 0.12 0.00 0.00 0.00 0.00 23.12 22.41 1s3a s ALA 67 CO 0.16 0.51 0.16 0.50 0.00 0.00 0.00 175.76 177.10 1s3a s ARG 68 N -0.56 0.60 0.91 0.00 6.06 0.43 -0.06 118.95 126.33 1s3a s ARG 68 Ca 0.08 -1.13 -0.12 0.00 -2.50 0.00 0.00 55.73 52.05 1s3a s ARG 68 Cb -0.11 -1.60 0.14 0.00 0.06 0.00 0.00 34.95 33.44 1s3a s ARG 68 CO 0.00 -1.09 1.13 0.71 -2.50 0.00 0.00 175.30 173.55 1s3a s TYR 69 N 1.40 2.51 -2.42 5.12 2.02 -0.33 -0.64 117.35 125.02 1s3a s TYR 69 Ca 0.13 0.90 0.25 0.00 -0.37 0.00 0.00 57.07 57.98 1s3a s TYR 69 Cb -0.20 -3.35 0.94 0.00 -0.40 0.00 0.00 41.96 38.96 1s3a s TYR 69 CO -0.17 -2.35 1.68 0.00 -1.57 0.00 0.00 175.55 173.13 1s3a n ALA 70 N -3.77 2.55 1.06 3.71 0.00 -1.26 -1.27 120.51 121.55 1s3a n ALA 70 Ca 0.06 -0.47 0.14 0.00 0.00 0.00 0.00 53.44 53.17 1s3a n ALA 70 Cb 0.59 -1.14 0.63 0.00 0.00 0.00 0.00 19.45 19.53 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 0.23 0.00 -0.25 0.00 3.72 -1.26 -4.89 117.46 115.00 1s3a n PHE 71 Ca 0.18 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.58 1s3a n PHE 71 Cb 0.35 -0.45 0.00 0.00 -0.94 0.00 0.00 39.48 38.44 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 1.33 1.98 3.79 1.37 0.00 -0.39 -5.01 105.19 108.26 1s3a n GLY 72 Ca 0.08 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.78 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 -0.18 3.16 0.36 1.61 -0.21 -1.26 -4.75 119.66 118.38 1s3a s GLN 73 Ca 0.00 1.26 0.08 0.00 0.02 0.00 0.00 55.36 56.72 1s3a s GLN 73 Cb 0.00 -2.01 -0.04 0.00 1.00 0.00 0.00 33.01 31.97 1s3a s GLN 73 CO 0.00 -0.95 0.21 -1.83 -2.12 0.00 0.00 175.29 170.61 1s3a s GLU 74 N -4.08 2.47 -0.28 2.91 1.03 -1.26 -1.18 118.70 118.31 1s3a s GLU 74 Ca 0.65 -1.51 -0.16 0.00 0.03 0.00 0.00 54.97 53.98 1s3a s GLU 74 Cb -0.17 -2.26 0.09 0.00 -0.80 0.00 0.00 34.13 30.98 1s3a s GLU 74 CO 0.38 0.05 0.72 0.99 -1.33 0.00 0.00 175.26 176.07 1s3a s THR 75 N -2.42 0.00 -0.36 1.83 2.01 0.92 -4.92 115.64 112.71 1s3a s THR 75 Ca 0.40 0.00 0.01 0.00 0.31 0.00 0.00 61.69 62.41 1s3a s THR 75 Cb -0.03 -1.00 0.15 0.00 0.01 0.00 0.00 72.50 71.63 1s3a s THR 75 CO 0.24 0.00 0.28 0.54 -0.69 0.00 0.00 174.62 174.99 1s3a s ASN 76 N 1.59 2.18 -0.16 3.53 2.20 -1.06 0.11 114.94 123.33 1s3a s ASN 76 Ca -0.10 -1.89 -0.09 0.00 -0.94 0.00 0.00 52.86 49.84 1s3a s ASN 76 Cb -0.05 0.03 0.06 0.00 -2.00 0.00 0.00 41.25 39.29 1s3a s ASN 76 CO -0.19 -0.29 0.39 0.54 -2.94 0.00 0.00 177.10 174.61 1s3a s VAL 77 N 1.27 -0.02 -0.47 3.54 0.11 0.27 -4.73 120.40 120.36 1s3a s VAL 77 Ca 0.17 0.09 -0.33 0.00 -2.93 0.00 0.00 61.98 58.98 1s3a s VAL 77 Cb -0.19 -0.58 -0.12 0.00 -1.53 0.00 0.00 36.38 33.95 1s3a s VAL 77 CO -0.02 0.04 2.30 -2.65 -3.33 0.00 0.00 175.10 171.44 1s3a n PRO 78 N 4.09 0.88 -0.89 1.54 -0.02 -1.21 0.22 135.00 139.60 1s3a n PRO 78 Ca -0.22 0.19 -0.16 0.00 -2.02 0.00 0.00 63.50 61.29 1s3a n PRO 78 Cb 0.55 -2.45 0.15 0.00 -0.02 0.00 0.00 33.50 31.73 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 10.88 5.68 -0.28 2.45 -0.00 0.15 -4.61 117.00 131.27 1s3a n LEU 79 Ca 0.45 -3.00 0.31 0.00 -0.00 0.00 0.00 56.01 53.77 1s3a n LEU 79 Cb 0.24 -0.74 0.71 0.00 -0.00 0.00 0.00 43.42 43.63 1s3a n LEU 79 CO 0.78 0.87 1.29 -1.13 -0.00 0.00 0.00 177.39 179.21 1s3a h ASN 80 N 0.96 0.07 -0.02 1.45 -0.00 -1.88 -0.96 115.58 115.20 1s3a h ASN 80 Ca 0.43 0.01 0.00 0.00 -0.00 0.00 0.00 56.30 56.74 1s3a h ASN 80 Cb 2.33 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 40.65 1s3a h ASN 80 CO 0.78 0.01 0.00 0.59 -0.00 0.00 0.00 177.43 178.82 1s3a n ASN 81 N -4.27 1.30 -4.44 1.15 3.02 -1.26 -4.79 115.26 105.97 1s3a n ASN 81 Ca 0.23 -1.44 -0.24 0.00 -0.03 0.00 0.00 54.58 53.11 1s3a n ASN 81 Cb 1.11 -0.00 -0.01 0.00 -0.61 0.00 0.00 39.78 40.27 1s3a n ASN 81 CO 0.00 0.00 0.00 0.49 -2.62 0.00 0.00 177.26 175.13 1s3a n PHE 82 N 0.02 -0.32 -4.54 3.10 3.72 -0.37 -5.10 117.46 113.97 1s3a n PHE 82 Ca 0.20 -2.07 -0.25 0.00 -0.05 0.00 0.00 57.45 55.28 1s3a n PHE 82 Cb 0.32 -0.37 -0.10 0.00 -0.94 0.00 0.00 39.48 38.39 1s3a n PHE 82 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 176.76 177.16 1s3a s SER 83 N -3.73 3.00 0.04 4.37 0.15 -1.26 -3.70 113.70 112.57 1s3a s SER 83 Ca 0.21 -1.46 -0.14 0.00 0.70 0.00 0.00 55.95 55.26 1s3a s SER 83 Cb -0.02 0.03 -0.06 0.00 -1.71 0.00 0.00 66.02 64.26 1s3a s SER 83 CO 0.13 -0.66 1.22 0.00 1.20 0.00 0.00 173.24 175.13 1s3a h ALA 84 N 1.88 -0.69 -0.02 5.45 0.00 -1.81 0.84 119.26 124.92 1s3a h ALA 84 Ca -0.41 -0.04 -0.19 0.00 0.00 0.00 0.00 54.91 54.27 1s3a h ALA 84 Cb 1.26 0.67 -0.01 0.00 0.00 0.00 0.00 17.79 19.71 1s3a h ALA 84 CO 0.70 -0.75 -0.83 -0.44 0.00 0.00 0.00 179.25 177.93 1s3a h ASP 85 N -0.27 0.32 0.03 0.00 5.19 -1.94 -1.97 116.42 117.77 1s3a h ASP 85 Ca 0.00 -0.25 -0.16 0.00 -0.62 0.00 0.00 57.03 56.01 1s3a h ASP 85 Cb 0.29 -0.10 -0.01 0.00 0.18 0.00 0.00 39.33 39.70 1s3a h ASP 85 CO -0.14 1.02 -0.55 -0.61 -3.12 0.00 0.00 179.24 175.84 1s3a h GLN 86 N 0.15 0.56 -0.25 3.56 -0.00 -1.95 0.11 115.11 117.29 1s3a h GLN 86 Ca -0.04 -0.35 -0.02 0.00 -0.00 0.00 0.00 58.65 58.24 1s3a h GLN 86 Cb 1.44 0.04 -0.01 0.00 0.00 0.00 0.00 27.48 28.95 1s3a h GLN 86 CO 0.13 0.96 0.08 -0.39 0.00 0.00 0.00 178.83 179.62 1s3a h VAL 87 N 0.43 1.19 -0.08 2.39 -1.51 0.87 0.37 116.25 119.90 1s3a h VAL 87 Ca 0.01 -0.61 -0.03 0.00 -1.23 0.00 0.00 66.70 64.83 1s3a h VAL 87 Cb 1.10 1.12 -0.01 0.00 -2.13 0.00 0.00 31.29 31.37 1s3a h VAL 87 CO 0.10 0.20 -0.10 0.71 -1.23 0.00 0.00 177.57 177.25 1s3a h THR 88 N 0.25 1.13 0.14 7.19 1.35 -1.05 0.67 112.91 122.59 1s3a h THR 88 Ca 0.08 -0.56 -0.20 0.00 -0.55 0.00 0.00 66.41 65.19 1s3a h THR 88 Cb 0.23 1.18 0.02 0.00 -1.73 0.00 0.00 68.15 67.85 1s3a h THR 88 CO -0.00 0.17 -0.88 -0.09 -0.25 0.00 0.00 175.52 174.47 1s3a h ARG 89 N 0.12 0.30 -0.42 4.72 9.65 -0.61 -1.18 114.38 126.96 1s3a h ARG 89 Ca 0.03 -0.52 -0.03 0.00 -1.10 0.00 0.00 59.98 58.36 1s3a h ARG 89 Cb 0.26 0.19 -0.02 0.00 -1.39 0.00 0.00 29.97 29.01 1s3a h ARG 89 CO 0.02 1.25 0.11 0.00 2.80 0.00 0.00 179.97 184.15 1s3a h ALA 90 N 0.07 1.42 0.36 2.80 0.00 0.24 0.29 119.26 124.44 1s3a h ALA 90 Ca -0.16 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.59 1s3a h ALA 90 Cb 1.67 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 19.27 1s3a h ALA 90 CO 0.15 0.43 -0.24 -0.07 0.00 0.00 0.00 179.25 179.51 1s3a h LEU 91 N 0.60 -0.62 -0.60 0.00 4.07 0.37 0.36 115.31 119.50 1s3a h LEU 91 Ca 0.14 0.04 0.05 0.00 0.08 0.00 0.00 57.88 58.19 1s3a h LEU 91 Cb 0.21 0.19 -0.05 0.00 1.08 0.00 0.00 40.66 42.09 1s3a h LEU 91 CO -0.01 -0.38 0.33 -0.08 -1.08 0.00 0.00 178.44 177.22 1s3a h GLU 92 N -0.59 0.60 0.19 1.13 4.22 -0.52 0.61 114.58 120.22 1s3a h GLU 92 Ca -0.03 -0.04 -0.00 0.00 0.08 0.00 0.00 59.36 59.37 1s3a h GLU 92 Cb 0.50 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.60 1s3a h GLU 92 CO 0.02 0.40 -0.28 -0.91 -2.18 0.00 0.00 179.01 176.05 1s3a h ASN 93 N 0.62 -0.81 -0.47 1.04 -0.26 -0.26 0.14 115.58 115.57 1s3a h ASN 93 Ca 0.26 0.07 0.06 0.00 -0.56 0.00 0.00 56.30 56.14 1s3a h ASN 93 Cb 0.15 0.28 -0.05 0.00 -1.06 0.00 0.00 38.32 37.64 1s3a h ASN 93 CO -0.16 -0.34 0.16 -0.37 -1.06 0.00 0.00 177.43 175.66 1s3a h VAL 94 N -0.50 0.83 -0.02 2.81 -1.51 0.64 -0.41 116.25 118.10 1s3a h VAL 94 Ca -0.02 -0.11 0.00 0.00 -1.23 0.00 0.00 66.70 65.33 1s3a h VAL 94 Cb 0.45 0.47 0.00 0.00 -2.13 0.00 0.00 31.29 30.09 1s3a h VAL 94 CO -0.09 0.06 -0.36 0.00 -1.23 0.00 0.00 177.57 175.95 1s3a n LEU 95 N -5.01 2.02 -0.02 4.19 -0.00 0.20 -0.42 117.00 117.95 1s3a n LEU 95 Ca 0.04 -0.80 -0.04 0.00 -0.00 0.00 0.00 56.01 55.22 1s3a n LEU 95 Cb 0.19 0.00 -0.13 0.00 -0.00 0.00 0.00 43.42 43.48 1s3a n LEU 95 CO 0.25 0.37 -0.65 -0.24 -0.00 0.00 0.00 177.39 177.12 1s3a n SER 96 N 0.13 0.53 0.00 1.45 2.88 0.03 -1.13 113.62 117.51 1s3a n SER 96 Ca 0.09 0.24 0.00 0.00 -1.33 0.00 0.00 58.87 57.87 1s3a n SER 96 Cb 0.44 0.53 0.00 0.00 -0.75 0.00 0.00 64.21 64.43 1s3a n SER 96 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1s3a n GLY 97 N 1.52 0.00 0.13 0.46 0.00 -0.71 -4.54 105.19 102.05 1s3a n GLY 97 Ca -0.18 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.65 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 0.67 0.00 1.61 4.81 0.44 -4.90 118.16 120.78 1s3a n LYS 98 Ca 0.00 0.19 0.05 0.00 -0.87 0.00 0.00 58.31 57.68 1s3a n LYS 98 Cb 0.00 -1.56 0.28 0.00 0.02 0.00 0.00 35.03 33.77 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57