#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 -1.25 -4.26 117.00 112.49 1s3a n LEU 16 Ca 0.00 -1.09 -0.16 0.00 -0.00 0.00 0.00 56.01 54.75 1s3a n LEU 16 Cb 0.00 1.18 -0.14 0.00 -0.00 0.00 0.00 43.42 44.46 1s3a n LEU 16 CO 0.00 -0.29 -0.62 0.03 -0.00 0.00 0.00 177.39 176.52 1s3a h ARG 17 N 0.00 0.18 -1.72 1.47 3.08 -1.54 -3.42 114.38 112.43 1s3a h ARG 17 Ca -0.12 -0.30 0.03 0.00 0.07 0.00 0.00 59.98 59.66 1s3a h ARG 17 Cb 0.48 0.11 -0.23 0.00 0.08 0.00 0.00 29.97 30.41 1s3a h ARG 17 CO 0.15 0.96 0.39 -1.83 -1.07 0.00 0.00 179.97 178.57 1s3a s GLU 18 N -2.58 0.68 -0.11 0.04 -1.05 0.23 -4.76 118.70 111.14 1s3a s GLU 18 Ca -0.14 0.46 0.02 0.00 -0.15 0.00 0.00 54.97 55.16 1s3a s GLU 18 Cb 0.07 0.33 0.01 0.00 -0.44 0.00 0.00 34.13 34.10 1s3a s GLU 18 CO 0.81 -0.15 -0.17 0.42 0.95 0.00 0.00 175.26 177.11 1s3a s ILE 19 N -0.41 1.66 -0.27 1.83 -1.09 -0.08 -0.72 121.20 122.12 1s3a s ILE 19 Ca -0.01 -0.74 0.00 0.00 -2.23 0.00 0.00 60.65 57.67 1s3a s ILE 19 Cb -0.03 -1.50 0.08 0.00 -1.58 0.00 0.00 42.46 39.44 1s3a s ILE 19 CO 0.00 0.47 0.03 -0.13 -1.23 0.00 0.00 174.94 174.08 1s3a s ARG 20 N 0.89 1.15 -0.06 2.79 0.52 0.79 -1.15 118.95 123.88 1s3a s ARG 20 Ca -0.08 -1.10 -0.30 0.00 -0.52 0.00 0.00 55.73 53.74 1s3a s ARG 20 Cb -0.15 -2.42 -0.03 0.00 0.52 0.00 0.00 34.95 32.87 1s3a s ARG 20 CO -0.01 -0.80 1.11 0.96 0.02 0.00 0.00 175.30 176.58 1s3a s ILE 21 N 1.45 4.49 -0.27 1.52 -4.36 0.51 -0.95 121.20 123.59 1s3a s ILE 21 Ca 0.03 1.78 -0.12 0.00 -0.26 0.00 0.00 60.65 62.08 1s3a s ILE 21 Cb -0.18 -4.15 -0.05 0.00 1.25 0.00 0.00 42.46 39.34 1s3a s ILE 21 CO -0.13 0.02 0.24 -1.00 0.24 0.00 0.00 174.94 174.31 1s3a s HIS 22 N 1.94 3.25 0.00 1.37 3.76 -0.37 0.10 115.29 125.34 1s3a s HIS 22 Ca 0.53 0.23 0.00 0.00 -0.15 0.00 0.00 55.06 55.67 1s3a s HIS 22 Cb -0.22 -2.42 0.00 0.00 1.11 0.00 0.00 32.58 31.05 1s3a s HIS 22 CO 0.22 -0.14 0.00 -0.11 -0.85 0.00 0.00 174.74 173.86 1s3a n LEU 23 N 5.00 0.00 -0.45 0.89 7.94 0.71 -1.64 117.00 129.45 1s3a n LEU 23 Ca -0.12 0.00 0.06 0.00 -1.11 0.00 0.00 56.01 54.83 1s3a n LEU 23 Cb 0.52 0.00 -0.02 0.00 0.53 0.00 0.00 43.42 44.45 1s3a n LEU 23 CO 0.35 0.00 -0.14 0.00 -1.11 0.00 0.00 177.39 176.49 1s3a s GLN 25 N -2.35 1.51 0.41 0.00 -2.07 -1.26 -4.89 119.66 111.01 1s3a s GLN 25 Ca 0.00 -1.38 0.00 0.00 -1.82 0.00 0.00 55.36 52.16 1s3a s GLN 25 Cb 0.00 -2.75 0.00 0.00 -1.09 0.00 0.00 33.01 29.17 1s3a s GLN 25 CO 0.00 -0.78 0.00 -2.13 -1.32 0.00 0.00 175.29 171.06 1s3a n ARG 26 N 4.51 0.00 -4.47 9.60 0.00 -1.26 -5.09 116.66 119.95 1s3a n ARG 26 Ca -0.05 0.00 -0.29 0.00 -0.00 0.00 0.00 57.85 57.51 1s3a n ARG 26 Cb 0.43 0.00 -0.06 0.00 0.00 0.00 0.00 32.46 32.82 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 -3.42 2.82 -1.62 6.15 7.64 -1.10 -5.07 113.62 119.02 1s3a n SER 27 Ca 0.00 -3.09 -0.23 0.00 1.01 0.00 0.00 58.87 56.56 1s3a n SER 27 Cb 0.00 0.49 -0.04 0.00 -1.01 0.00 0.00 64.21 63.65 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 -1.12 0.00 -4.53 1.43 -0.02 -1.26 -4.67 135.00 124.83 1s3a n PRO 28 Ca -0.16 0.00 -0.28 0.00 -2.02 0.00 0.00 63.50 61.04 1s3a n PRO 28 Cb 0.60 -0.53 -0.07 0.00 -0.02 0.00 0.00 33.50 33.48 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 1.76 3.28 3.18 -1.23 0.00 -1.26 -4.35 105.19 106.57 1s3a n GLY 29 Ca 0.13 -2.18 -0.10 0.00 0.00 0.00 0.00 46.02 43.87 1s3a n GLY 29 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1s3a s SER 30 N -3.64 0.25 -0.05 1.61 0.15 -1.26 -5.01 113.70 105.74 1s3a s SER 30 Ca 0.17 -1.24 0.10 0.00 0.70 0.00 0.00 55.95 55.67 1s3a s SER 30 Cb 0.01 0.33 -0.24 0.00 -1.71 0.00 0.00 66.02 64.41 1s3a s SER 30 CO 0.12 -0.77 0.64 0.06 1.20 0.00 0.00 173.24 174.48 1s3a h GLN 31 N 2.77 0.04 -0.14 5.44 -0.00 -1.90 -1.49 115.11 119.84 1s3a h GLN 31 Ca -0.35 -0.07 -0.12 0.00 -0.00 0.00 0.00 58.65 58.11 1s3a h GLN 31 Cb 1.22 0.03 -0.01 0.00 -0.00 0.00 0.00 27.48 28.71 1s3a h GLN 31 CO 0.57 0.61 -0.43 0.78 -0.00 0.00 0.00 178.83 180.36 1s3a h GLY 32 N 3.13 0.36 0.58 0.06 0.00 -1.89 0.33 103.07 105.65 1s3a h GLY 32 Ca -0.30 -0.36 -0.03 0.00 0.00 0.00 0.00 47.33 46.64 1s3a h GLY 32 CO 0.08 0.33 -0.27 -2.08 0.00 0.00 0.00 176.54 174.60 1s3a h VAL 33 N 0.28 0.03 -0.88 4.60 2.07 -1.60 -1.45 116.25 119.29 1s3a h VAL 33 Ca 0.02 -0.44 0.19 0.00 0.82 0.00 0.00 66.70 67.29 1s3a h VAL 33 Cb 0.87 0.05 -0.17 0.00 -1.52 0.00 0.00 31.29 30.53 1s3a h VAL 33 CO 0.07 0.01 -0.16 -0.09 0.02 0.00 0.00 177.57 177.42 1s3a h ARG 34 N -1.19 0.01 0.04 1.57 2.43 -1.16 0.35 114.38 116.42 1s3a h ARG 34 Ca -0.08 -0.00 0.02 0.00 -0.81 0.00 0.00 59.98 59.12 1s3a h ARG 34 Cb 0.60 -0.00 -0.04 0.00 -0.42 0.00 0.00 29.97 30.11 1s3a h ARG 34 CO 0.13 0.01 -0.22 -0.44 -1.51 0.00 0.00 179.97 177.94 1s3a h ASP 35 N 0.01 -0.64 -0.03 -3.80 3.32 -0.32 0.11 116.42 115.07 1s3a h ASP 35 Ca 0.45 0.08 0.03 0.00 0.02 0.00 0.00 57.03 57.62 1s3a h ASP 35 Cb 0.74 0.26 -0.06 0.00 0.22 0.00 0.00 39.33 40.49 1s3a h ASP 35 CO -0.88 -0.29 -0.39 0.15 -1.72 0.00 0.00 179.24 176.10 1s3a h PHE 36 N -0.37 -1.11 -0.85 4.55 3.04 0.15 0.29 116.94 122.65 1s3a h PHE 36 Ca 0.05 0.04 0.19 0.00 3.98 0.00 0.00 57.97 62.22 1s3a h PHE 36 Cb 0.43 0.49 -0.11 0.00 2.56 0.00 0.00 35.95 39.32 1s3a h PHE 36 CO -0.24 -0.47 0.36 0.82 -2.02 0.00 0.00 178.31 176.76 1s3a h ILE 37 N -0.53 0.55 0.00 1.41 1.08 0.50 1.08 117.51 121.61 1s3a h ILE 37 Ca 0.06 -0.15 -0.15 0.00 -0.39 0.00 0.00 64.86 64.23 1s3a h ILE 37 Cb 0.63 0.08 -0.02 0.00 -3.07 0.00 0.00 36.82 34.43 1s3a h ILE 37 CO -0.32 0.08 -1.33 -1.84 -0.69 0.00 0.00 178.15 174.05 1s3a n GLU 38 N -5.02 0.35 0.09 2.37 0.28 0.31 -4.03 120.64 114.99 1s3a n GLU 38 Ca 0.19 0.15 -0.12 0.00 -0.16 0.00 0.00 57.16 57.22 1s3a n GLU 38 Cb 0.55 -1.11 -0.08 0.00 1.43 0.00 0.00 31.44 32.23 1s3a n GLU 38 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 177.13 176.75 1s3a h LYS 39 N -0.63 0.21 0.00 3.44 3.64 -0.63 -3.33 116.57 119.27 1s3a h LYS 39 Ca -0.23 -0.29 0.00 0.00 -1.27 0.00 0.00 60.65 58.86 1s3a h LYS 39 Cb 1.02 0.10 0.00 0.00 -0.41 0.00 0.00 32.23 32.94 1s3a h LYS 39 CO -0.14 1.08 -1.23 -2.13 -2.27 0.00 0.00 179.45 174.75 1s3a n ARG 40 N -3.56 1.28 0.00 1.90 3.00 0.13 -4.59 116.66 114.82 1s3a n ARG 40 Ca -0.05 -0.08 0.00 0.00 -0.00 0.00 0.00 57.85 57.72 1s3a n ARG 40 Cb 0.92 -1.24 0.00 0.00 0.00 0.00 0.00 32.46 32.14 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 -1.72 0.00 0.09 -0.14 9.36 0.36 0.88 117.16 126.00 1s3a n TYR 41 Ca -0.01 0.00 0.14 0.00 3.32 0.00 0.00 57.90 61.35 1s3a n TYR 41 Cb 0.29 -0.36 0.64 0.00 -0.63 0.00 0.00 39.34 39.28 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 0.87 -0.08 2.97 3.04 -1.85 0.76 116.25 121.96 1s3a h VAL 42 Ca 0.00 -0.02 -0.16 0.00 -1.01 0.00 0.00 66.70 65.51 1s3a h VAL 42 Cb 0.00 0.80 -0.01 0.00 -2.01 0.00 0.00 31.29 30.07 1s3a h VAL 42 CO 0.00 0.01 -0.63 -0.33 -1.01 0.00 0.00 177.57 175.61 1s3a h GLU 43 N 0.07 0.31 0.00 4.17 4.39 -1.48 -0.77 114.58 121.27 1s3a h GLU 43 Ca 0.15 -0.23 -0.10 0.00 0.34 0.00 0.00 59.36 59.53 1s3a h GLU 43 Cb 0.52 0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 29.19 1s3a h GLU 43 CO -0.01 0.84 -0.66 1.37 -1.16 0.00 0.00 179.01 179.39 1s3a h LEU 44 N 0.23 0.00 -0.77 1.33 -0.00 0.27 0.38 115.31 116.75 1s3a h LEU 44 Ca -0.01 0.00 -0.10 0.00 -0.00 0.00 0.00 57.88 57.77 1s3a h LEU 44 Cb 1.16 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 41.81 1s3a h LEU 44 CO 0.10 0.42 -0.09 0.50 -0.00 0.00 0.00 178.44 179.37 1s3a h LYS 45 N 0.00 0.84 0.00 0.17 3.64 -0.96 -0.68 116.57 119.58 1s3a h LYS 45 Ca -0.04 -0.28 -0.21 0.00 -1.27 0.00 0.00 60.65 58.86 1s3a h LYS 45 Cb 1.35 -0.07 -0.04 0.00 -0.41 0.00 0.00 32.23 33.07 1s3a h LYS 45 CO 0.05 0.90 -1.38 1.57 -2.27 0.00 0.00 179.45 178.31 1s3a h LYS 46 N 0.76 0.00 -0.24 1.90 2.10 -1.04 -3.33 116.57 116.72 1s3a h LYS 46 Ca 0.13 0.00 -0.14 0.00 -2.00 0.00 0.00 60.65 58.64 1s3a h LYS 46 Cb 0.59 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.91 1s3a h LYS 46 CO 0.04 0.46 -0.43 0.00 -2.00 0.00 0.00 179.45 177.52 1s3a h ALA 47 N 1.23 0.80 -2.86 0.07 0.00 0.04 -3.33 119.26 115.22 1s3a h ALA 47 Ca -0.17 -0.45 -0.61 0.00 0.00 0.00 0.00 54.91 53.67 1s3a h ALA 47 Cb 1.74 -0.10 -0.40 0.00 0.00 0.00 0.00 17.79 19.02 1s3a h ALA 47 CO 0.07 0.65 -0.74 -0.80 0.00 0.00 0.00 179.25 178.44 1s3a s ASN 48 N -6.86 3.51 0.17 0.00 0.01 -0.29 -4.97 114.94 106.51 1s3a s ASN 48 Ca -0.08 -3.29 -0.14 0.00 -0.71 0.00 0.00 52.86 48.64 1s3a s ASN 48 Cb 0.12 -1.13 0.10 0.00 0.41 0.00 0.00 41.25 40.74 1s3a s ASN 48 CO 0.83 -0.16 1.80 1.55 -1.51 0.00 0.00 177.10 179.61 1s3a h PRO 49 N 5.83 0.53 -0.99 -0.60 0.13 -1.68 -1.93 132.00 133.29 1s3a h PRO 49 Ca 0.14 -0.03 -0.01 0.00 -0.87 0.00 0.00 66.00 65.23 1s3a h PRO 49 Cb 0.85 -0.12 -0.00 0.00 0.13 0.00 0.00 31.00 31.85 1s3a h PRO 49 CO 0.56 0.35 0.01 -0.25 -0.23 0.00 0.00 178.00 178.43 1s3a n ASP 50 N -4.84 1.71 -4.16 1.44 8.00 -1.26 -4.67 116.55 112.78 1s3a n ASP 50 Ca 0.03 -2.05 -0.35 0.00 0.71 0.00 0.00 54.79 53.13 1s3a n ASP 50 Cb 0.09 -0.51 -0.13 0.00 -0.02 0.00 0.00 41.12 40.55 1s3a n ASP 50 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 1s3a s LEU 51 N -0.12 4.33 0.12 0.64 0.20 -0.73 -0.62 118.68 122.50 1s3a s LEU 51 Ca 0.02 -1.51 -0.32 0.00 0.69 0.00 0.00 54.13 53.01 1s3a s LEU 51 Cb 0.02 -1.75 -0.12 0.00 -0.43 0.00 0.00 46.19 43.91 1s3a s LEU 51 CO 0.01 -0.35 1.78 -2.65 -0.29 0.00 0.00 176.35 174.85 1s3a n PRO 52 N 4.61 2.60 -3.84 0.98 -0.02 -1.26 -4.92 135.00 133.16 1s3a n PRO 52 Ca -0.09 0.94 -0.30 0.00 -2.02 0.00 0.00 63.50 62.03 1s3a n PRO 52 Cb 0.43 -2.80 -0.15 0.00 -0.02 0.00 0.00 33.50 30.95 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 2.29 1.19 -0.15 4.25 1.01 -1.25 -0.91 121.20 127.65 1s3a s ILE 53 Ca 0.81 -1.28 0.01 0.00 0.00 0.00 0.00 60.65 60.20 1s3a s ILE 53 Cb -0.55 -1.70 0.00 0.00 0.01 0.00 0.00 42.46 40.22 1s3a s ILE 53 CO 0.38 -0.37 -0.17 -0.76 0.00 0.00 0.00 174.94 174.01 1s3a s LEU 54 N 1.51 2.37 -0.35 2.97 2.01 -0.30 -5.02 118.68 121.87 1s3a s LEU 54 Ca 0.02 -0.51 -0.20 0.00 0.01 0.00 0.00 54.13 53.46 1s3a s LEU 54 Cb -0.18 -1.53 -0.00 0.00 0.01 0.00 0.00 46.19 44.49 1s3a s LEU 54 CO -0.13 0.09 0.59 -0.51 1.01 0.00 0.00 176.35 177.40 1s3a s ILE 55 N 0.78 4.94 0.44 -0.59 1.10 -1.26 -0.36 121.20 126.24 1s3a s ILE 55 Ca -0.07 0.54 0.07 0.00 -0.51 0.00 0.00 60.65 60.69 1s3a s ILE 55 Cb -0.16 -4.03 -0.01 0.00 0.15 0.00 0.00 42.46 38.41 1s3a s ILE 55 CO 0.00 -0.26 0.36 -0.13 -2.11 0.00 0.00 174.94 172.81 1s3a s ARG 56 N 2.59 2.42 0.43 3.50 1.81 0.29 -4.95 118.95 125.05 1s3a s ARG 56 Ca 0.23 -1.68 0.07 0.00 -1.72 0.00 0.00 55.73 52.63 1s3a s ARG 56 Cb -0.15 -2.27 -0.01 0.00 -0.45 0.00 0.00 34.95 32.07 1s3a s ARG 56 CO 0.14 -0.28 0.38 -2.00 -0.68 0.00 0.00 175.30 172.86 1s3a s GLU 57 N -4.14 2.47 -0.06 3.54 2.56 -1.26 -0.21 118.70 121.60 1s3a s GLU 57 Ca 0.45 -1.62 -0.08 0.00 0.00 0.00 0.00 54.97 53.72 1s3a s GLU 57 Cb -0.02 -2.32 -0.03 0.00 2.00 0.00 0.00 34.13 33.76 1s3a s GLU 57 CO 0.26 -0.25 0.24 0.00 -0.56 0.00 0.00 175.26 174.95 1s3a n SER 59 N 0.54 0.00 0.00 0.00 3.41 -1.26 -5.04 113.62 111.27 1s3a n SER 59 Ca 0.05 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.66 1s3a n SER 59 Cb -0.00 0.07 0.00 0.00 -0.26 0.00 0.00 64.21 64.02 1s3a n SER 59 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1s3a n ASP 60 N -1.75 0.27 0.00 4.04 9.92 -1.26 -5.05 116.55 122.71 1s3a n ASP 60 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.26 1s3a n ASP 60 Cb 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.48 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 0.00 0.00 2.53 0.31 -1.26 -4.80 118.33 115.11 1s3a n VAL 61 Ca 0.00 1.34 0.00 0.00 -0.01 0.00 0.00 64.34 65.67 1s3a n VAL 61 Cb 0.00 -2.34 0.00 0.00 -0.91 0.00 0.00 33.84 30.59 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 -1.54 0.00 -3.04 5.55 7.27 -1.26 -2.72 117.38 121.64 1s3a n GLN 62 Ca 0.00 0.00 -0.45 0.00 0.07 0.00 0.00 57.00 56.62 1s3a n GLN 62 Cb 0.00 0.00 -0.02 0.00 2.41 0.00 0.00 30.24 32.63 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 3.63 0.05 3.69 0.04 -1.25 -3.82 135.00 137.33 1s3a s PRO 63 Ca 0.00 -2.01 0.03 0.00 0.04 0.00 0.00 61.00 59.06 1s3a s PRO 63 Cb 0.00 -4.78 -0.04 0.00 0.04 0.00 0.00 34.50 29.72 1s3a s PRO 63 CO 0.00 -1.63 0.04 0.15 0.04 0.00 0.00 177.00 175.59 1s3a s LYS 64 N 1.89 2.80 -0.50 4.56 3.01 -0.65 0.25 119.74 131.10 1s3a s LYS 64 Ca 0.29 -0.67 -0.14 0.00 -1.01 0.00 0.00 55.97 54.44 1s3a s LYS 64 Cb -0.06 -2.68 0.11 0.00 -1.01 0.00 0.00 37.83 34.19 1s3a s LYS 64 CO -0.09 0.59 0.43 -1.17 0.51 0.00 0.00 175.35 175.61 1s3a s LEU 65 N -2.03 5.89 -0.06 3.17 2.96 0.15 -1.24 118.68 127.52 1s3a s LEU 65 Ca 0.25 -1.71 -0.23 0.00 -0.22 0.00 0.00 54.13 52.21 1s3a s LEU 65 Cb -0.12 -2.14 -0.04 0.00 0.50 0.00 0.00 46.19 44.39 1s3a s LEU 65 CO 0.16 -0.76 0.68 0.86 -1.32 0.00 0.00 176.35 175.97 1s3a s TRP 66 N 1.54 3.59 -0.02 5.38 -0.11 -0.12 -0.51 118.94 128.69 1s3a s TRP 66 Ca 0.04 1.23 0.02 0.00 1.22 0.00 0.00 56.10 58.60 1s3a s TRP 66 Cb -0.28 -2.77 0.01 0.00 -1.50 0.00 0.00 33.47 28.94 1s3a s TRP 66 CO 0.03 0.13 -0.05 0.00 -4.62 0.00 0.00 176.95 172.44 1s3a s ALA 67 N 0.63 0.56 -0.36 5.86 0.00 0.29 -0.15 121.76 128.59 1s3a s ALA 67 Ca 0.36 -0.15 0.00 0.00 0.00 0.00 0.00 51.96 52.17 1s3a s ALA 67 Cb -0.18 -0.25 0.12 0.00 0.00 0.00 0.00 23.12 22.81 1s3a s ALA 67 CO 0.18 0.07 0.16 0.50 0.00 0.00 0.00 175.76 176.66 1s3a s ARG 68 N 0.33 0.89 0.93 0.00 6.06 0.11 -0.38 118.95 126.89 1s3a s ARG 68 Ca -0.04 -1.42 -0.12 0.00 -2.50 0.00 0.00 55.73 51.65 1s3a s ARG 68 Cb -0.08 -2.04 0.15 0.00 0.06 0.00 0.00 34.95 33.04 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 1.13 2.27 -1.79 5.12 2.02 -0.51 -0.60 117.35 124.99 1s3a s TYR 69 Ca 0.13 1.14 0.28 0.00 -0.37 0.00 0.00 57.07 58.25 1s3a s TYR 69 Cb -0.20 -3.21 1.02 0.00 -0.40 0.00 0.00 41.96 39.17 1s3a s TYR 69 CO -0.14 -2.54 1.73 0.00 -1.57 0.00 0.00 175.55 173.03 1s3a n ALA 70 N -3.96 2.88 0.36 3.71 0.00 -1.26 -1.20 120.51 121.04 1s3a n ALA 70 Ca 0.06 -0.34 0.14 0.00 0.00 0.00 0.00 53.44 53.30 1s3a n ALA 70 Cb 0.56 -1.23 0.48 0.00 0.00 0.00 0.00 19.45 19.26 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 1.01 0.00 -1.53 0.00 0.04 -1.91 -3.47 116.94 111.07 1s3a h PHE 71 Ca 0.00 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.76 1s3a h PHE 71 Cb 0.43 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.58 1s3a h PHE 71 CO 0.00 0.00 -0.02 0.41 -0.60 0.00 0.00 178.31 178.10 1s3a n GLY 72 N 0.45 0.71 3.42 -1.45 0.00 -0.34 -5.08 105.19 102.89 1s3a n GLY 72 Ca 0.03 -0.58 -0.21 0.00 0.00 0.00 0.00 46.02 45.26 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 -4.59 1.52 0.13 1.61 -0.21 -1.25 -4.92 119.66 111.96 1s3a s GLN 73 Ca 0.01 -1.71 -0.01 0.00 0.02 0.00 0.00 55.36 53.67 1s3a s GLN 73 Cb -0.00 -1.42 -0.04 0.00 1.00 0.00 0.00 33.01 32.54 1s3a s GLN 73 CO 0.02 0.22 0.31 -1.21 -2.12 0.00 0.00 175.29 172.51 1s3a s GLU 74 N -3.60 3.51 -0.23 2.91 2.02 -1.26 -1.43 118.70 120.62 1s3a s GLU 74 Ca 0.27 -0.33 -0.10 0.00 0.02 0.00 0.00 54.97 54.82 1s3a s GLU 74 Cb -0.02 -2.93 0.09 0.00 0.10 0.00 0.00 34.13 31.37 1s3a s GLU 74 CO 0.11 0.51 0.53 0.99 0.02 0.00 0.00 175.26 177.42 1s3a s THR 75 N -1.67 -0.43 -0.37 3.63 2.01 0.49 -4.93 115.64 114.37 1s3a s THR 75 Ca 0.38 0.08 0.03 0.00 0.31 0.00 0.00 61.69 62.48 1s3a s THR 75 Cb -0.12 -0.80 0.15 0.00 0.01 0.00 0.00 72.50 71.75 1s3a s THR 75 CO 0.27 0.03 0.36 0.54 -0.69 0.00 0.00 174.62 175.13 1s3a s ASN 76 N 2.16 1.35 -0.11 3.53 2.20 -1.02 0.10 114.94 123.15 1s3a s ASN 76 Ca -0.06 -1.70 -0.06 0.00 -0.94 0.00 0.00 52.86 50.10 1s3a s ASN 76 Cb -0.10 0.44 0.05 0.00 -2.00 0.00 0.00 41.25 39.64 1s3a s ASN 76 CO -0.16 -0.26 0.26 0.54 -2.94 0.00 0.00 177.10 174.54 1s3a s VAL 77 N 1.33 -0.04 -0.58 3.54 0.11 0.33 -4.69 120.40 120.41 1s3a s VAL 77 Ca 0.18 0.14 -0.36 0.00 -2.93 0.00 0.00 61.98 59.01 1s3a s VAL 77 Cb -0.16 -0.40 -0.16 0.00 -1.53 0.00 0.00 36.38 34.14 1s3a s VAL 77 CO -0.02 0.06 2.34 -2.65 -3.33 0.00 0.00 175.10 171.49 1s3a n PRO 78 N 4.20 0.49 -0.96 1.54 -0.02 -1.21 0.30 135.00 139.35 1s3a n PRO 78 Ca -0.25 0.10 -0.05 0.00 -2.02 0.00 0.00 63.50 61.28 1s3a n PRO 78 Cb 0.53 -2.05 0.29 0.00 -0.02 0.00 0.00 33.50 32.25 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 10.07 5.75 -0.29 2.45 -0.00 0.14 -4.65 117.00 130.46 1s3a n LEU 79 Ca 0.51 -3.26 0.31 0.00 -0.00 0.00 0.00 56.01 53.57 1s3a n LEU 79 Cb 0.14 -0.72 0.68 0.00 -0.00 0.00 0.00 43.42 43.52 1s3a n LEU 79 CO 0.83 0.84 1.28 -1.13 -0.00 0.00 0.00 177.39 179.22 1s3a h ASN 80 N 2.42 0.11 -0.02 1.45 -0.00 -1.88 -1.05 115.58 116.61 1s3a h ASN 80 Ca 0.25 0.02 0.00 0.00 -0.00 0.00 0.00 56.30 56.57 1s3a h ASN 80 Cb 2.21 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 40.53 1s3a h ASN 80 CO 0.67 0.02 0.00 0.59 -0.00 0.00 0.00 177.43 178.71 1s3a n ASN 81 N -4.31 1.15 -4.53 1.15 3.02 -1.26 -4.59 115.26 105.89 1s3a n ASN 81 Ca 0.24 -1.40 -0.30 0.00 -0.03 0.00 0.00 54.58 53.10 1s3a n ASN 81 Cb 1.09 -0.00 -0.11 0.00 -0.61 0.00 0.00 39.78 40.15 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 -1.99 2.64 0.60 3.10 0.08 -0.40 -5.08 117.98 116.93 1s3a s PHE 82 Ca 0.40 -0.21 -0.03 0.00 0.12 0.00 0.00 56.93 57.21 1s3a s PHE 82 Cb 0.21 -1.41 0.03 0.00 -0.57 0.00 0.00 43.02 41.28 1s3a s PHE 82 CO 0.34 0.39 0.87 -1.12 -0.10 0.00 0.00 175.22 175.60 1s3a s SER 83 N -2.06 5.26 0.07 1.36 0.01 -1.26 -3.57 113.70 113.51 1s3a s SER 83 Ca 0.19 0.34 -0.18 0.00 1.31 0.00 0.00 55.95 57.61 1s3a s SER 83 Cb -0.11 -1.22 -0.06 0.00 0.21 0.00 0.00 66.02 64.85 1s3a s SER 83 CO 0.11 -1.23 1.30 0.00 0.41 0.00 0.00 173.24 173.83 1s3a h ALA 84 N -0.17 -0.55 -0.23 1.44 0.00 -1.76 0.57 119.26 118.57 1s3a h ALA 84 Ca -0.44 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.39 1s3a h ALA 84 Cb 1.29 0.96 -0.00 0.00 0.00 0.00 0.00 17.79 20.03 1s3a h ALA 84 CO 0.57 -0.70 -0.20 0.22 0.00 0.00 0.00 179.25 179.14 1s3a h ASP 85 N -0.21 0.57 -0.55 0.00 3.58 -1.96 -2.10 116.42 115.75 1s3a h ASP 85 Ca 0.04 -0.46 0.03 0.00 0.42 0.00 0.00 57.03 57.06 1s3a h ASP 85 Cb 0.32 -0.16 -0.04 0.00 1.72 0.00 0.00 39.33 41.18 1s3a h ASP 85 CO -0.34 0.91 0.33 -0.61 -2.88 0.00 0.00 179.24 176.65 1s3a h GLN 86 N 0.23 0.64 -0.52 0.28 -0.00 -1.93 0.16 115.11 113.97 1s3a h GLN 86 Ca 0.04 -0.04 0.01 0.00 -0.00 0.00 0.00 58.65 58.66 1s3a h GLN 86 Cb 0.74 -0.14 -0.03 0.00 0.00 0.00 0.00 27.48 28.05 1s3a h GLN 86 CO 0.05 0.42 0.34 -0.39 0.00 0.00 0.00 178.83 179.25 1s3a h VAL 87 N 0.66 1.11 -0.42 2.39 -1.51 0.33 0.51 116.25 119.32 1s3a h VAL 87 Ca 0.22 -0.24 -0.07 0.00 -1.23 0.00 0.00 66.70 65.39 1s3a h VAL 87 Cb 0.02 0.37 -0.02 0.00 -2.13 0.00 0.00 31.29 29.53 1s3a h VAL 87 CO -0.10 0.13 -0.01 0.71 -1.23 0.00 0.00 177.57 177.06 1s3a h THR 88 N 0.69 1.23 -0.03 7.19 1.35 -0.52 0.44 112.91 123.27 1s3a h THR 88 Ca 0.20 -0.95 -0.22 0.00 -0.55 0.00 0.00 66.41 64.88 1s3a h THR 88 Cb -0.06 0.93 0.02 0.00 -1.73 0.00 0.00 68.15 67.31 1s3a h THR 88 CO -0.05 0.33 -0.86 -0.09 -0.25 0.00 0.00 175.52 174.60 1s3a h ARG 89 N 0.64 0.63 -0.70 4.72 9.65 -0.53 -1.75 114.38 127.03 1s3a h ARG 89 Ca 0.13 -0.64 -0.01 0.00 -1.10 0.00 0.00 59.98 58.36 1s3a h ARG 89 Cb 0.42 0.17 -0.03 0.00 -1.39 0.00 0.00 29.97 29.14 1s3a h ARG 89 CO 0.02 1.24 0.39 0.00 2.80 0.00 0.00 179.97 184.42 1s3a h ALA 90 N 0.40 1.38 0.15 2.80 0.00 0.48 0.28 119.26 124.74 1s3a h ALA 90 Ca -0.10 -0.10 0.01 0.00 0.00 0.00 0.00 54.91 54.73 1s3a h ALA 90 Cb 1.52 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 19.00 1s3a h ALA 90 CO 0.17 0.52 -0.28 -0.07 0.00 0.00 0.00 179.25 179.59 1s3a h LEU 91 N 0.97 -0.79 -0.65 0.00 4.07 0.03 0.24 115.31 119.18 1s3a h LEU 91 Ca 0.25 0.09 0.07 0.00 0.08 0.00 0.00 57.88 58.36 1s3a h LEU 91 Cb 0.01 0.29 -0.06 0.00 1.08 0.00 0.00 40.66 41.98 1s3a h LEU 91 CO -0.04 -0.37 0.35 -0.08 -1.08 0.00 0.00 178.44 177.21 1s3a h GLU 92 N -0.51 0.61 -0.00 1.13 4.81 -0.39 0.43 114.58 120.66 1s3a h GLU 92 Ca 0.02 -0.04 0.01 0.00 -0.13 0.00 0.00 59.36 59.22 1s3a h GLU 92 Cb 0.52 -0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.75 1s3a h GLU 92 CO -0.14 0.41 -0.16 -0.91 -0.73 0.00 0.00 179.01 177.47 1s3a h ASN 93 N 0.63 -0.50 -0.50 1.04 -0.26 -0.13 -0.69 115.58 115.17 1s3a h ASN 93 Ca 0.30 0.06 0.03 0.00 -0.56 0.00 0.00 56.30 56.13 1s3a h ASN 93 Cb 0.22 0.19 -0.04 0.00 -1.06 0.00 0.00 38.32 37.64 1s3a h ASN 93 CO -0.20 -0.16 0.28 -0.37 -1.06 0.00 0.00 177.43 175.92 1s3a h VAL 94 N -0.20 1.02 0.00 2.81 -1.51 0.16 -1.20 116.25 117.33 1s3a h VAL 94 Ca 0.00 -0.19 -0.24 0.00 -1.23 0.00 0.00 66.70 65.04 1s3a h VAL 94 Cb 0.22 0.42 -0.04 0.00 -2.13 0.00 0.00 31.29 29.75 1s3a h VAL 94 CO -0.11 0.10 -1.82 0.00 -1.23 0.00 0.00 177.57 174.51 1s3a n LEU 95 N -4.84 0.55 0.16 4.19 -0.00 0.14 -0.20 117.00 117.00 1s3a n LEU 95 Ca 0.04 0.25 0.10 0.00 -0.00 0.00 0.00 56.01 56.39 1s3a n LEU 95 Cb 0.10 0.21 0.08 0.00 -0.00 0.00 0.00 43.42 43.81 1s3a n LEU 95 CO 0.31 0.30 0.44 0.28 -0.00 0.00 0.00 177.39 178.72 1s3a h SER 96 N 0.00 0.00 0.00 1.45 0.02 -1.17 -3.36 113.55 110.48 1s3a h SER 96 Ca -0.29 0.00 -0.05 0.00 -0.84 0.00 0.00 61.79 60.61 1s3a h SER 96 Cb 1.84 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 64.34 1s3a h SER 96 CO 0.05 0.10 -0.08 0.61 -1.14 0.00 0.00 176.83 176.37 1s3a n GLY 97 N 1.16 -0.13 0.13 -3.77 0.00 -0.74 -4.93 105.19 96.92 1s3a n GLY 97 Ca 0.02 -0.04 -0.24 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.34 0.62 0.00 1.61 0.00 0.71 -4.90 118.16 115.86 1s3a n LYS 98 Ca -0.06 0.21 0.00 0.00 0.00 0.00 0.00 58.31 58.46 1s3a n LYS 98 Cb 0.55 -1.51 0.00 0.00 0.00 0.00 0.00 35.03 34.07 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40