#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 0.58 0.10 0.99 0.05 -0.50 -3.96 118.68 115.93 1s3a s LEU 16 Ca 0.00 -1.28 0.18 0.00 0.05 0.00 0.00 54.13 53.08 1s3a s LEU 16 Cb 0.00 1.94 -0.10 0.00 -2.05 0.00 0.00 46.19 45.98 1s3a s LEU 16 CO 0.00 -1.39 0.89 0.03 -0.55 0.00 0.00 176.35 175.34 1s3a h ARG 17 N 2.10 0.00 -1.45 1.48 3.08 -1.11 -3.42 114.38 115.06 1s3a h ARG 17 Ca -0.29 0.00 0.11 0.00 0.07 0.00 0.00 59.98 59.87 1s3a h ARG 17 Cb 1.24 0.00 -0.25 0.00 0.08 0.00 0.00 29.97 31.05 1s3a h ARG 17 CO 0.38 0.25 0.62 -1.83 -1.07 0.00 0.00 179.97 178.32 1s3a s GLU 18 N -2.99 0.46 -0.13 0.04 -1.05 0.55 -4.70 118.70 110.89 1s3a s GLU 18 Ca -0.02 0.19 0.01 0.00 -0.15 0.00 0.00 54.97 55.00 1s3a s GLU 18 Cb 0.09 0.22 0.02 0.00 -0.44 0.00 0.00 34.13 34.01 1s3a s GLU 18 CO 0.80 -0.13 -0.15 0.42 0.95 0.00 0.00 175.26 177.15 1s3a s ILE 19 N -0.81 1.56 -0.31 1.83 -1.09 -0.24 -0.94 121.20 121.20 1s3a s ILE 19 Ca 0.01 -0.66 0.03 0.00 -2.23 0.00 0.00 60.65 57.80 1s3a s ILE 19 Cb -0.02 -1.44 0.08 0.00 -1.58 0.00 0.00 42.46 39.51 1s3a s ILE 19 CO -0.02 0.46 0.00 -0.13 -1.23 0.00 0.00 174.94 174.01 1s3a s ARG 20 N 1.16 1.85 0.07 2.79 0.52 0.11 -0.85 118.95 124.60 1s3a s ARG 20 Ca -0.02 -1.65 -0.30 0.00 -0.52 0.00 0.00 55.73 53.24 1s3a s ARG 20 Cb -0.14 -3.12 -0.05 0.00 0.52 0.00 0.00 34.95 32.15 1s3a s ARG 20 CO -0.05 -0.80 1.07 0.42 0.02 0.00 0.00 175.30 175.97 1s3a s ILE 21 N 1.01 4.35 -0.30 1.52 1.01 0.13 -0.24 121.20 128.69 1s3a s ILE 21 Ca 0.03 1.78 -0.17 0.00 0.00 0.00 0.00 60.65 62.28 1s3a s ILE 21 Cb -0.20 -4.14 -0.02 0.00 0.01 0.00 0.00 42.46 38.12 1s3a s ILE 21 CO -0.06 0.19 0.48 -1.00 0.00 0.00 0.00 174.94 174.54 1s3a s HIS 22 N 0.65 3.23 -0.04 3.97 3.76 0.13 0.73 115.29 127.72 1s3a s HIS 22 Ca 0.53 0.40 0.03 0.00 -0.15 0.00 0.00 55.06 55.86 1s3a s HIS 22 Cb -0.26 -2.76 0.01 0.00 1.11 0.00 0.00 32.58 30.68 1s3a s HIS 22 CO 0.30 -0.37 -0.11 -1.17 -0.85 0.00 0.00 174.74 172.54 1s3a s LEU 23 N 2.28 1.71 0.30 0.89 2.96 0.17 -3.54 118.68 123.45 1s3a s LEU 23 Ca 0.19 -0.25 -0.10 0.00 -0.22 0.00 0.00 54.13 53.75 1s3a s LEU 23 Cb -0.16 -0.71 0.01 0.00 0.50 0.00 0.00 46.19 45.83 1s3a s LEU 23 CO 0.11 0.06 0.53 0.00 -1.32 0.00 0.00 176.35 175.73 1s3a n GLN 25 N -0.47 2.14 -0.10 0.00 0.00 -1.26 -4.88 117.38 112.81 1s3a n GLN 25 Ca -0.02 -3.66 -0.15 0.00 -0.00 0.00 0.00 57.00 53.18 1s3a n GLN 25 Cb 0.61 -1.75 -0.05 0.00 0.00 0.00 0.00 30.24 29.05 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 -0.62 0.54 -2.01 3.69 0.00 -1.26 -5.03 116.66 111.98 1s3a n ARG 26 Ca 0.15 0.26 -0.09 0.00 -0.00 0.00 0.00 57.85 58.17 1s3a n ARG 26 Cb 0.84 -1.48 0.03 0.00 0.00 0.00 0.00 32.46 31.85 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 -4.41 1.10 -0.41 6.15 7.64 -1.26 -4.95 113.62 117.47 1s3a n SER 27 Ca -0.26 -1.73 -0.05 0.00 1.01 0.00 0.00 58.87 57.84 1s3a n SER 27 Cb 0.61 -0.17 -0.01 0.00 -1.01 0.00 0.00 64.21 63.63 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 -1.50 0.00 -1.64 1.43 -0.02 -1.26 -4.75 135.00 127.25 1s3a n PRO 28 Ca 0.06 0.00 -0.46 0.00 -2.02 0.00 0.00 63.50 61.08 1s3a n PRO 28 Cb 0.28 -0.14 -0.03 0.00 -0.02 0.00 0.00 33.50 33.59 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 0.65 0.56 3.17 -1.23 0.00 -1.26 -4.79 105.19 102.29 1s3a n GLY 29 Ca 0.06 0.50 -0.33 0.00 0.00 0.00 0.00 46.02 46.25 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 0.20 3.48 -0.08 1.61 0.01 -1.26 -4.96 113.70 112.70 1s3a s SER 30 Ca 0.69 -0.62 0.14 0.00 1.31 0.00 0.00 55.95 57.47 1s3a s SER 30 Cb -0.71 -1.55 -0.23 0.00 0.21 0.00 0.00 66.02 63.74 1s3a s SER 30 CO 0.50 -0.01 0.54 0.00 0.41 0.00 0.00 173.24 174.68 1s3a n GLN 31 N 4.66 0.64 -0.25 12.44 10.64 -1.26 -1.48 117.38 142.77 1s3a n GLN 31 Ca -0.20 0.23 -0.07 0.00 -1.83 0.00 0.00 57.00 55.13 1s3a n GLN 31 Cb 0.50 -1.74 0.04 0.00 -0.86 0.00 0.00 30.24 28.19 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 3.60 1.13 0.33 2.61 0.00 -1.82 0.79 103.07 109.71 1s3a h GLY 32 Ca -0.34 -0.65 -0.01 0.00 0.00 0.00 0.00 47.33 46.33 1s3a h GLY 32 CO 0.07 0.61 -0.06 -0.39 0.00 0.00 0.00 176.54 176.76 1s3a h VAL 33 N 0.99 0.93 -0.97 4.60 -1.51 -1.82 -1.58 116.25 116.89 1s3a h VAL 33 Ca 0.22 -1.22 0.09 0.00 -1.23 0.00 0.00 66.70 64.56 1s3a h VAL 33 Cb 0.27 1.58 -0.12 0.00 -2.13 0.00 0.00 31.29 30.89 1s3a h VAL 33 CO -0.01 0.25 -0.56 -1.14 -1.23 0.00 0.00 177.57 174.88 1s3a n ARG 34 N -4.89 -0.41 -0.33 5.19 0.63 -0.55 0.81 116.66 117.11 1s3a n ARG 34 Ca -0.08 1.46 -0.04 0.00 -0.92 0.00 0.00 57.85 58.28 1s3a n ARG 34 Cb 0.27 -2.15 0.09 0.00 0.45 0.00 0.00 32.46 31.11 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 1.07 0.34 6.15 3.32 -0.91 0.29 116.42 126.68 1s3a h ASP 35 Ca 0.17 -0.07 -0.00 0.00 0.02 0.00 0.00 57.03 57.14 1s3a h ASP 35 Cb 0.41 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 39.66 1s3a h ASP 35 CO -0.91 0.83 -0.41 0.15 -1.72 0.00 0.00 179.24 177.18 1s3a h PHE 36 N 1.22 -1.13 -0.00 4.55 3.04 0.25 0.25 116.94 125.12 1s3a h PHE 36 Ca 0.32 0.01 0.00 0.00 3.98 0.00 0.00 57.97 62.28 1s3a h PHE 36 Cb -0.03 0.45 -0.00 0.00 2.56 0.00 0.00 35.95 38.93 1s3a h PHE 36 CO 0.00 -0.55 0.00 0.82 -2.02 0.00 0.00 178.31 176.56 1s3a h ILE 37 N -0.79 0.88 0.00 1.41 1.08 0.16 0.70 117.51 120.95 1s3a h ILE 37 Ca -0.02 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.45 1s3a h ILE 37 Cb 0.73 1.00 0.00 0.00 -3.07 0.00 0.00 36.82 35.48 1s3a h ILE 37 CO -0.11 0.00 -0.55 -0.62 -0.69 0.00 0.00 178.15 176.18 1s3a n GLU 38 N -4.37 0.29 -0.01 2.37 -0.58 0.93 -4.03 120.64 115.23 1s3a n GLU 38 Ca -0.03 0.12 -0.14 0.00 -0.42 0.00 0.00 57.16 56.69 1s3a n GLU 38 Cb 0.09 -0.98 -0.02 0.00 -0.57 0.00 0.00 31.44 29.96 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 -0.55 0.70 0.00 3.49 3.11 -0.63 -3.30 116.57 119.38 1s3a h LYS 39 Ca 0.00 -0.52 0.00 0.00 -2.81 0.00 0.00 60.65 57.32 1s3a h LYS 39 Cb 0.55 0.09 0.00 0.00 -1.00 0.00 0.00 32.23 31.87 1s3a h LYS 39 CO 0.00 1.14 -0.71 -2.13 -2.81 0.00 0.00 179.45 174.93 1s3a n ARG 40 N -3.93 2.76 0.00 1.90 3.00 -0.41 -4.80 116.66 115.17 1s3a n ARG 40 Ca -0.05 -0.02 0.00 0.00 -0.00 0.00 0.00 57.85 57.78 1s3a n ARG 40 Cb 0.69 -1.07 0.00 0.00 0.00 0.00 0.00 32.46 32.08 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 -1.38 0.00 0.26 -0.14 9.36 0.23 0.11 117.16 125.59 1s3a n TYR 41 Ca 0.01 0.00 0.09 0.00 3.32 0.00 0.00 57.90 61.32 1s3a n TYR 41 Cb 0.20 -0.26 0.66 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 0.90 0.00 2.97 3.04 -1.87 0.71 116.25 122.01 1s3a h VAL 42 Ca 0.00 -0.26 -0.12 0.00 -1.01 0.00 0.00 66.70 65.31 1s3a h VAL 42 Cb 0.00 1.14 -0.02 0.00 -2.01 0.00 0.00 31.29 30.41 1s3a h VAL 42 CO 0.00 0.07 -0.59 -0.33 -1.01 0.00 0.00 177.57 175.71 1s3a h GLU 43 N 0.00 0.00 0.00 4.17 4.39 -1.21 -0.73 114.58 121.20 1s3a h GLU 43 Ca -0.00 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.64 1s3a h GLU 43 Cb 0.14 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.78 1s3a h GLU 43 CO 0.01 0.59 -0.86 1.37 -1.16 0.00 0.00 179.01 178.96 1s3a h LEU 44 N 0.00 0.00 -0.24 1.33 8.10 0.29 0.30 115.31 125.09 1s3a h LEU 44 Ca -0.01 0.00 -0.07 0.00 0.11 0.00 0.00 57.88 57.91 1s3a h LEU 44 Cb 1.38 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 41.59 1s3a h LEU 44 CO 0.08 0.24 -0.14 0.50 -4.11 0.00 0.00 178.44 175.01 1s3a h LYS 45 N 0.00 0.52 0.00 0.17 3.64 -0.85 -2.68 116.57 117.37 1s3a h LYS 45 Ca -0.05 -0.24 -0.10 0.00 -1.27 0.00 0.00 60.65 58.99 1s3a h LYS 45 Cb 1.23 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 33.02 1s3a h LYS 45 CO 0.02 0.79 -0.68 1.57 -2.27 0.00 0.00 179.45 178.89 1s3a h LYS 46 N 0.24 0.00 -0.06 1.90 2.10 -1.07 -3.32 116.57 116.36 1s3a h LYS 46 Ca 0.05 0.00 -0.18 0.00 -2.00 0.00 0.00 60.65 58.52 1s3a h LYS 46 Cb 0.65 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.97 1s3a h LYS 46 CO 0.04 0.39 -0.73 0.00 -2.00 0.00 0.00 179.45 177.15 1s3a h ALA 47 N 1.55 0.63 -2.98 0.07 0.00 -0.37 -3.37 119.26 114.79 1s3a h ALA 47 Ca -0.04 -0.62 -0.61 0.00 0.00 0.00 0.00 54.91 53.64 1s3a h ALA 47 Cb 1.37 -0.07 -0.40 0.00 0.00 0.00 0.00 17.79 18.69 1s3a h ALA 47 CO 0.05 0.78 -0.71 -0.80 0.00 0.00 0.00 179.25 178.58 1s3a s ASN 48 N -6.95 3.76 0.08 0.00 0.01 -1.01 -4.96 114.94 105.87 1s3a s ASN 48 Ca -0.05 -3.13 -0.26 0.00 -0.71 0.00 0.00 52.86 48.71 1s3a s ASN 48 Cb 0.11 -1.22 -0.16 0.00 0.41 0.00 0.00 41.25 40.39 1s3a s ASN 48 CO 0.83 -0.19 1.71 1.55 -1.51 0.00 0.00 177.10 179.49 1s3a h PRO 49 N 6.11 -0.24 -1.73 -0.60 0.13 -1.74 -2.46 132.00 131.47 1s3a h PRO 49 Ca 0.07 0.02 -0.22 0.00 -0.87 0.00 0.00 66.00 65.00 1s3a h PRO 49 Cb 0.87 0.06 -0.09 0.00 0.13 0.00 0.00 31.00 31.96 1s3a h PRO 49 CO 0.57 -0.16 0.24 -3.47 -0.23 0.00 0.00 178.00 174.95 1s3a n ASP 50 N -5.20 6.05 -3.71 1.44 2.03 -1.26 -4.55 116.55 111.35 1s3a n ASP 50 Ca -0.09 -2.83 -0.30 0.00 0.52 0.00 0.00 54.79 52.09 1s3a n ASP 50 Cb 0.12 -1.11 -0.15 0.00 -0.72 0.00 0.00 41.12 39.26 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 -1.17 1.99 0.11 -2.67 0.20 -0.93 -0.05 118.68 116.17 1s3a s LEU 51 Ca 0.24 -1.55 -0.34 0.00 0.69 0.00 0.00 54.13 53.17 1s3a s LEU 51 Cb 0.18 -0.79 -0.13 0.00 -0.43 0.00 0.00 46.19 45.01 1s3a s LEU 51 CO -0.02 -0.41 1.65 -2.65 -0.29 0.00 0.00 176.35 174.63 1s3a n PRO 52 N 4.90 2.19 -3.55 0.98 -0.02 -1.26 -4.88 135.00 133.36 1s3a n PRO 52 Ca -0.03 0.79 -0.41 0.00 -2.02 0.00 0.00 63.50 61.84 1s3a n PRO 52 Cb 0.42 -2.59 -0.08 0.00 -0.02 0.00 0.00 33.50 31.24 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 1.62 4.32 -0.05 4.25 -1.09 -1.26 -1.08 121.20 127.90 1s3a s ILE 53 Ca 0.82 -2.13 0.05 0.00 -2.23 0.00 0.00 60.65 57.16 1s3a s ILE 53 Cb -0.67 -3.81 -0.02 0.00 -1.58 0.00 0.00 42.46 36.39 1s3a s ILE 53 CO 0.40 -0.84 -0.21 -0.76 -1.23 0.00 0.00 174.94 172.31 1s3a s LEU 54 N 0.89 2.31 -0.26 2.97 2.01 -0.03 -5.04 118.68 121.53 1s3a s LEU 54 Ca 0.10 -0.40 -0.10 0.00 0.01 0.00 0.00 54.13 53.74 1s3a s LEU 54 Cb -0.23 -1.44 -0.05 0.00 0.01 0.00 0.00 46.19 44.49 1s3a s LEU 54 CO -0.03 0.28 0.16 -0.63 1.01 0.00 0.00 176.35 177.15 1s3a s ILE 55 N -0.39 5.15 0.37 -0.59 1.09 -1.26 0.21 121.20 125.78 1s3a s ILE 55 Ca 0.03 0.11 0.04 0.00 -1.10 0.00 0.00 60.65 59.73 1s3a s ILE 55 Cb -0.12 -3.43 -0.04 0.00 -1.06 0.00 0.00 42.46 37.80 1s3a s ILE 55 CO 0.02 0.29 0.08 -0.13 -0.10 0.00 0.00 174.94 175.10 1s3a s ARG 56 N 1.55 1.81 0.61 2.79 1.81 0.22 -4.92 118.95 122.83 1s3a s ARG 56 Ca 0.07 -2.06 -0.03 0.00 -1.72 0.00 0.00 55.73 51.99 1s3a s ARG 56 Cb -0.15 -0.84 0.04 0.00 -0.45 0.00 0.00 34.95 33.54 1s3a s ARG 56 CO 0.08 -0.31 0.88 -1.83 -0.68 0.00 0.00 175.30 173.45 1s3a s GLU 57 N -3.82 2.52 -0.27 3.54 4.04 -1.26 0.44 118.70 123.89 1s3a s GLU 57 Ca 0.29 -0.41 -0.29 0.00 0.04 0.00 0.00 54.97 54.60 1s3a s GLU 57 Cb 0.06 -2.33 -0.02 0.00 0.02 0.00 0.00 34.13 31.86 1s3a s GLU 57 CO 0.14 -0.88 1.56 0.00 -1.84 0.00 0.00 175.26 174.23 1s3a n SER 59 N 8.56 1.65 -1.98 0.00 7.64 -1.26 -4.97 113.62 123.26 1s3a n SER 59 Ca 0.18 -1.28 -0.06 0.00 1.01 0.00 0.00 58.87 58.72 1s3a n SER 59 Cb 0.46 0.44 0.01 0.00 -1.01 0.00 0.00 64.21 64.11 1s3a n SER 59 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1s3a n ASP 60 N -0.35 -1.10 -0.23 6.43 -0.08 -1.26 -5.08 116.55 114.87 1s3a n ASP 60 Ca 0.09 -1.90 -0.06 0.00 -1.51 0.00 0.00 54.79 51.42 1s3a n ASP 60 Cb 0.42 1.86 -0.05 0.00 2.34 0.00 0.00 41.12 45.69 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 -0.29 -0.37 0.00 5.18 0.31 -1.26 -4.86 118.33 117.03 1s3a n VAL 61 Ca -0.03 1.93 0.00 0.00 -0.01 0.00 0.00 64.34 66.22 1s3a n VAL 61 Cb 0.32 -2.44 0.00 0.00 -0.91 0.00 0.00 33.84 30.80 1s3a n VAL 61 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1s3a n GLN 62 N -4.24 0.00 -2.52 5.55 1.13 -1.26 -4.32 117.38 111.72 1s3a n GLN 62 Ca 0.01 0.00 -0.41 0.00 -1.94 0.00 0.00 57.00 54.66 1s3a n GLN 62 Cb 0.14 0.00 0.02 0.00 0.11 0.00 0.00 30.24 30.51 1s3a n GLN 62 CO 0.00 0.00 0.00 -0.35 -1.44 0.00 0.00 177.06 175.27 1s3a n PRO 63 N -1.88 5.28 -3.77 -1.09 -0.04 -1.26 -4.34 135.00 127.89 1s3a n PRO 63 Ca 0.00 -4.44 -0.37 0.00 -0.04 0.00 0.00 63.50 58.65 1s3a n PRO 63 Cb 0.00 -2.50 -0.06 0.00 -0.04 0.00 0.00 33.50 30.90 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 -3.70 3.60 -0.27 0.54 3.01 -1.23 0.17 119.74 121.85 1s3a s LYS 64 Ca 0.42 0.01 -0.03 0.00 -1.01 0.00 0.00 55.97 55.35 1s3a s LYS 64 Cb 0.19 -3.21 0.03 0.00 -1.01 0.00 0.00 37.83 33.82 1s3a s LYS 64 CO -0.12 0.73 -0.01 -0.51 0.51 0.00 0.00 175.35 175.95 1s3a s LEU 65 N -0.96 3.53 -0.03 3.17 2.01 0.51 -0.69 118.68 126.23 1s3a s LEU 65 Ca 0.17 -0.91 -0.22 0.00 0.01 0.00 0.00 54.13 53.18 1s3a s LEU 65 Cb -0.13 -1.74 -0.05 0.00 0.01 0.00 0.00 46.19 44.28 1s3a s LEU 65 CO 0.06 -0.18 0.64 0.86 1.01 0.00 0.00 176.35 178.75 1s3a s TRP 66 N 1.36 3.64 -0.03 0.29 -0.11 0.67 -0.38 118.94 124.39 1s3a s TRP 66 Ca -0.00 1.23 0.02 0.00 1.22 0.00 0.00 56.10 58.57 1s3a s TRP 66 Cb -0.17 -2.70 0.01 0.00 -1.50 0.00 0.00 33.47 29.11 1s3a s TRP 66 CO -0.02 0.24 -0.07 0.00 -4.62 0.00 0.00 176.95 172.48 1s3a s ALA 67 N 0.21 0.73 -0.36 5.86 0.00 0.31 0.04 121.76 128.55 1s3a s ALA 67 Ca 0.34 -0.22 0.01 0.00 0.00 0.00 0.00 51.96 52.08 1s3a s ALA 67 Cb -0.18 -0.32 0.12 0.00 0.00 0.00 0.00 23.12 22.74 1s3a s ALA 67 CO 0.18 0.09 0.15 0.50 0.00 0.00 0.00 175.76 176.68 1s3a s ARG 68 N 0.37 0.97 1.08 0.00 6.06 -0.12 -0.25 118.95 127.06 1s3a s ARG 68 Ca -0.05 -1.50 -0.13 0.00 -2.50 0.00 0.00 55.73 51.56 1s3a s ARG 68 Cb -0.09 -2.16 0.23 0.00 0.06 0.00 0.00 34.95 32.99 1s3a s ARG 68 CO 0.00 -1.06 1.06 0.71 -2.50 0.00 0.00 175.30 173.51 1s3a s TYR 69 N 1.06 1.75 -0.67 5.12 2.02 0.12 -0.33 117.35 126.42 1s3a s TYR 69 Ca 0.13 1.08 0.24 0.00 -0.37 0.00 0.00 57.07 58.14 1s3a s TYR 69 Cb -0.20 -3.19 0.22 0.00 -0.40 0.00 0.00 41.96 38.39 1s3a s TYR 69 CO -0.13 -3.36 1.19 0.00 -1.57 0.00 0.00 175.55 171.68 1s3a n ALA 70 N -4.53 3.23 0.30 3.71 0.00 -1.25 -1.61 120.51 120.36 1s3a n ALA 70 Ca 0.04 -0.34 0.16 0.00 0.00 0.00 0.00 53.44 53.31 1s3a n ALA 70 Cb 0.56 -1.07 0.62 0.00 0.00 0.00 0.00 19.45 19.56 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 0.00 0.00 -0.56 0.00 3.57 -1.84 -3.47 116.94 114.64 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 0.71 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.45 1s3a h PHE 71 CO 0.00 0.00 0.00 0.41 -2.23 0.00 0.00 178.31 176.49 1s3a n GLY 72 N 0.11 0.98 3.89 2.40 0.00 -0.63 -5.09 105.19 106.85 1s3a n GLY 72 Ca 0.01 -0.43 -0.20 0.00 0.00 0.00 0.00 46.02 45.40 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 -3.05 2.74 0.42 1.61 -0.21 -1.25 -4.89 119.66 115.03 1s3a s GLN 73 Ca 0.00 -1.32 0.07 0.00 0.02 0.00 0.00 55.36 54.13 1s3a s GLN 73 Cb 0.00 -2.52 -0.06 0.00 1.00 0.00 0.00 33.01 31.42 1s3a s GLN 73 CO 0.00 -0.02 0.07 -1.83 -2.12 0.00 0.00 175.29 171.38 1s3a s GLU 74 N -4.09 2.06 -0.28 2.91 1.03 -1.26 -0.70 118.70 118.37 1s3a s GLU 74 Ca 0.45 -2.06 -0.19 0.00 0.03 0.00 0.00 54.97 53.20 1s3a s GLU 74 Cb -0.06 -1.74 0.12 0.00 -0.80 0.00 0.00 34.13 31.65 1s3a s GLU 74 CO 0.28 -0.11 0.90 0.99 -1.33 0.00 0.00 175.26 176.00 1s3a s THR 75 N -2.69 0.00 -0.36 1.83 2.01 0.66 -4.92 115.64 112.16 1s3a s THR 75 Ca 0.34 0.00 0.02 0.00 0.31 0.00 0.00 61.69 62.37 1s3a s THR 75 Cb 0.07 -1.00 0.15 0.00 0.01 0.00 0.00 72.50 71.73 1s3a s THR 75 CO 0.18 0.00 0.35 0.54 -0.69 0.00 0.00 174.62 175.00 1s3a s ASN 76 N 1.01 1.40 -0.10 3.53 2.20 -1.17 0.11 114.94 121.93 1s3a s ASN 76 Ca -0.05 -1.55 -0.05 0.00 -0.94 0.00 0.00 52.86 50.27 1s3a s ASN 76 Cb -0.04 0.46 0.05 0.00 -2.00 0.00 0.00 41.25 39.71 1s3a s ASN 76 CO -0.12 -0.28 0.23 0.54 -2.94 0.00 0.00 177.10 174.53 1s3a s VAL 77 N 1.50 -0.07 -0.43 3.54 0.11 0.49 -4.74 120.40 120.80 1s3a s VAL 77 Ca 0.16 0.17 -0.28 0.00 -2.93 0.00 0.00 61.98 59.10 1s3a s VAL 77 Cb -0.16 -0.36 -0.08 0.00 -1.53 0.00 0.00 36.38 34.25 1s3a s VAL 77 CO -0.06 0.07 2.36 -2.65 -3.33 0.00 0.00 175.10 171.49 1s3a n PRO 78 N 4.32 1.23 -1.13 1.54 -0.02 -1.22 -0.36 135.00 139.36 1s3a n PRO 78 Ca -0.24 0.18 -0.14 0.00 -2.02 0.00 0.00 63.50 61.28 1s3a n PRO 78 Cb 0.52 -3.14 0.15 0.00 -0.02 0.00 0.00 33.50 31.02 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 13.68 4.97 -0.01 2.45 -0.00 0.13 -4.75 117.00 133.47 1s3a n LEU 79 Ca 0.38 -4.02 0.23 0.00 -0.00 0.00 0.00 56.01 52.60 1s3a n LEU 79 Cb 0.45 -0.65 0.72 0.00 -0.00 0.00 0.00 43.42 43.94 1s3a n LEU 79 CO 0.72 1.43 1.21 -1.13 -0.00 0.00 0.00 177.39 179.62 1s3a h ASN 80 N 1.34 0.00 0.33 1.45 -0.73 -1.88 -1.58 115.58 114.51 1s3a h ASN 80 Ca 0.34 0.00 -0.06 0.00 1.87 0.00 0.00 56.30 58.45 1s3a h ASN 80 Cb 1.63 0.00 -0.01 0.00 0.27 0.00 0.00 38.32 40.21 1s3a h ASN 80 CO 0.68 0.00 -0.28 -1.13 -0.37 0.00 0.00 177.43 176.33 1s3a h ASN 81 N 0.00 0.00 -1.52 1.15 -0.73 -1.96 -3.43 115.58 109.08 1s3a h ASN 81 Ca 0.28 0.00 -0.48 0.00 1.87 0.00 0.00 56.30 57.97 1s3a h ASN 81 Cb 1.36 0.00 0.06 0.00 0.27 0.00 0.00 38.32 40.02 1s3a h ASN 81 CO -0.00 0.28 0.04 -0.36 -0.37 0.00 0.00 177.43 177.02 1s3a s PHE 82 N -4.30 1.32 0.44 0.67 0.08 -0.60 -5.04 117.98 110.56 1s3a s PHE 82 Ca -0.03 -0.50 0.03 0.00 0.12 0.00 0.00 56.93 56.55 1s3a s PHE 82 Cb 0.14 -2.69 -0.03 0.00 -0.57 0.00 0.00 43.02 39.87 1s3a s PHE 82 CO 0.70 -1.60 0.05 -1.12 -0.10 0.00 0.00 175.22 173.15 1s3a s SER 83 N -4.75 3.48 0.08 1.36 0.01 -1.26 -3.57 113.70 109.05 1s3a s SER 83 Ca 0.66 -1.59 -0.16 0.00 1.31 0.00 0.00 55.95 56.17 1s3a s SER 83 Cb -0.05 0.33 -0.04 0.00 0.21 0.00 0.00 66.02 66.48 1s3a s SER 83 CO 0.43 -0.80 1.16 0.00 0.41 0.00 0.00 173.24 174.44 1s3a n ALA 84 N -1.05 -0.33 0.10 1.44 0.00 -1.16 0.66 120.51 120.17 1s3a n ALA 84 Ca -0.11 0.43 -0.04 0.00 0.00 0.00 0.00 53.44 53.72 1s3a n ALA 84 Cb 0.66 0.12 0.04 0.00 0.00 0.00 0.00 19.45 20.26 1s3a n ALA 84 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1s3a h ASP 85 N 0.00 0.00 -0.35 0.00 5.19 -1.92 -1.75 116.42 117.58 1s3a h ASP 85 Ca 0.08 0.00 -0.08 0.00 -0.62 0.00 0.00 57.03 56.41 1s3a h ASP 85 Cb 0.21 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 39.71 1s3a h ASP 85 CO -0.48 0.79 -0.08 1.56 -3.12 0.00 0.00 179.24 177.91 1s3a h GLN 86 N 0.00 0.67 -0.54 3.56 1.08 -1.69 0.77 115.11 118.96 1s3a h GLN 86 Ca -0.01 -0.26 -0.10 0.00 -1.45 0.00 0.00 58.65 56.84 1s3a h GLN 86 Cb 1.41 -0.04 -0.02 0.00 -0.05 0.00 0.00 27.48 28.78 1s3a h GLN 86 CO 0.10 0.83 -0.06 -0.39 -0.95 0.00 0.00 178.83 178.37 1s3a h VAL 87 N 0.46 1.26 -0.23 -0.54 -1.51 0.31 0.38 116.25 116.37 1s3a h VAL 87 Ca 0.09 -1.18 -0.12 0.00 -1.23 0.00 0.00 66.70 64.26 1s3a h VAL 87 Cb 0.59 0.91 -0.01 0.00 -2.13 0.00 0.00 31.29 30.64 1s3a h VAL 87 CO 0.03 0.42 -0.37 0.71 -1.23 0.00 0.00 177.57 177.14 1s3a h THR 88 N 0.87 1.29 -0.07 7.19 1.35 -1.16 0.24 112.91 122.62 1s3a h THR 88 Ca 0.15 -1.50 -0.15 0.00 -0.55 0.00 0.00 66.41 64.36 1s3a h THR 88 Cb 0.59 1.52 0.01 0.00 -1.73 0.00 0.00 68.15 68.54 1s3a h THR 88 CO 0.04 0.47 -0.55 -0.09 -0.25 0.00 0.00 175.52 175.14 1s3a h ARG 89 N 0.43 0.50 -0.73 4.72 9.65 -0.64 -1.08 114.38 127.24 1s3a h ARG 89 Ca 0.04 -0.44 0.02 0.00 -1.10 0.00 0.00 59.98 58.51 1s3a h ARG 89 Cb 0.84 0.10 -0.04 0.00 -1.39 0.00 0.00 29.97 29.48 1s3a h ARG 89 CO 0.07 1.08 0.47 0.00 2.80 0.00 0.00 179.97 184.38 1s3a h ALA 90 N 0.43 0.94 0.01 2.80 0.00 -0.12 0.20 119.26 123.53 1s3a h ALA 90 Ca -0.05 -0.03 0.03 0.00 0.00 0.00 0.00 54.91 54.86 1s3a h ALA 90 Cb 1.21 -0.25 -0.04 0.00 0.00 0.00 0.00 17.79 18.70 1s3a h ALA 90 CO 0.11 0.27 -0.24 -0.07 0.00 0.00 0.00 179.25 179.32 1s3a h LEU 91 N 0.92 -0.72 -0.96 0.00 4.07 -0.39 0.11 115.31 118.34 1s3a h LEU 91 Ca 0.28 0.10 -0.00 0.00 0.08 0.00 0.00 57.88 58.34 1s3a h LEU 91 Cb -0.02 0.29 -0.05 0.00 1.08 0.00 0.00 40.66 41.96 1s3a h LEU 91 CO -0.09 -0.31 0.58 -0.08 -1.08 0.00 0.00 178.44 177.46 1s3a h GLU 92 N -0.39 1.29 0.12 1.13 4.81 -0.62 0.49 114.58 121.42 1s3a h GLU 92 Ca 0.06 -0.11 -0.00 0.00 -0.13 0.00 0.00 59.36 59.17 1s3a h GLU 92 Cb 0.46 -0.27 -0.01 0.00 0.63 0.00 0.00 28.75 29.56 1s3a h GLU 92 CO -0.21 0.90 -0.15 -0.91 -0.73 0.00 0.00 179.01 177.91 1s3a h ASN 93 N 1.32 -0.42 -0.57 1.04 2.35 -0.29 -0.80 115.58 118.20 1s3a h ASN 93 Ca 0.34 0.04 0.00 0.00 -0.55 0.00 0.00 56.30 56.13 1s3a h ASN 93 Cb -0.07 0.14 -0.03 0.00 0.05 0.00 0.00 38.32 38.41 1s3a h ASN 93 CO -0.07 -0.19 0.36 -0.37 -1.65 0.00 0.00 177.43 175.52 1s3a h VAL 94 N -0.28 1.16 0.00 2.81 -1.51 -0.39 0.11 116.25 118.15 1s3a h VAL 94 Ca -0.01 -0.33 -0.19 0.00 -1.23 0.00 0.00 66.70 64.93 1s3a h VAL 94 Cb 0.25 0.35 -0.04 0.00 -2.13 0.00 0.00 31.29 29.73 1s3a h VAL 94 CO -0.03 0.16 -1.93 0.00 -1.23 0.00 0.00 177.57 174.53 1s3a n LEU 95 N -4.66 0.31 -0.02 4.19 -0.00 0.17 -0.64 117.00 116.34 1s3a n LEU 95 Ca 0.04 0.13 0.09 0.00 -0.00 0.00 0.00 56.01 56.27 1s3a n LEU 95 Cb 0.04 0.21 -0.11 0.00 -0.00 0.00 0.00 43.42 43.56 1s3a n LEU 95 CO 0.36 0.23 -0.03 -1.20 -0.00 0.00 0.00 177.39 176.75 1s3a n SER 96 N -2.66 0.97 0.00 1.45 7.64 -0.32 -3.08 113.62 117.63 1s3a n SER 96 Ca -0.17 -0.99 0.00 0.00 1.01 0.00 0.00 58.87 58.73 1s3a n SER 96 Cb 0.88 0.98 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 1.46 1.00 0.07 0.23 0.00 -0.48 -4.76 105.19 102.70 1s3a n GLY 97 Ca 0.04 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.99 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 0.39 0.00 1.61 0.00 -0.00 -4.94 118.16 115.22 1s3a n LYS 98 Ca 0.00 0.19 0.13 0.00 0.00 0.00 0.00 58.31 58.63 1s3a n LYS 98 Cb 0.11 -1.23 0.35 0.00 0.00 0.00 0.00 35.03 34.25 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40