#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 0.04 0.99 -0.00 -1.23 -3.90 117.00 112.91 1s3a n LEU 16 Ca 0.00 -1.93 -0.17 0.00 -0.00 0.00 0.00 56.01 53.91 1s3a n LEU 16 Cb 0.00 0.93 -0.14 0.00 -0.00 0.00 0.00 43.42 44.20 1s3a n LEU 16 CO 0.00 -0.31 -0.47 0.03 -0.00 0.00 0.00 177.39 176.63 1s3a h ARG 17 N 0.00 0.23 -1.60 1.47 3.08 -1.36 -3.42 114.38 112.79 1s3a h ARG 17 Ca -0.16 -0.40 0.07 0.00 0.07 0.00 0.00 59.98 59.56 1s3a h ARG 17 Cb 0.74 0.15 -0.23 0.00 0.08 0.00 0.00 29.97 30.70 1s3a h ARG 17 CO 0.23 1.07 0.51 -1.83 -1.07 0.00 0.00 179.97 178.88 1s3a s GLU 18 N -2.60 0.61 -0.15 0.04 -1.05 0.13 -4.74 118.70 110.94 1s3a s GLU 18 Ca -0.12 0.22 0.01 0.00 -0.15 0.00 0.00 54.97 54.93 1s3a s GLU 18 Cb 0.07 0.29 0.02 0.00 -0.44 0.00 0.00 34.13 34.07 1s3a s GLU 18 CO 0.83 -0.18 -0.18 0.42 0.95 0.00 0.00 175.26 177.11 1s3a s ILE 19 N -0.92 1.83 -0.31 1.83 -1.09 -0.04 -1.17 121.20 121.32 1s3a s ILE 19 Ca -0.02 -0.81 0.02 0.00 -2.23 0.00 0.00 60.65 57.61 1s3a s ILE 19 Cb -0.01 -1.66 0.07 0.00 -1.58 0.00 0.00 42.46 39.28 1s3a s ILE 19 CO 0.01 0.50 -0.01 -0.13 -1.23 0.00 0.00 174.94 174.08 1s3a s ARG 20 N 1.20 2.02 -0.21 2.79 0.52 0.91 -0.87 118.95 125.31 1s3a s ARG 20 Ca 0.01 -1.54 -0.28 0.00 -0.52 0.00 0.00 55.73 53.40 1s3a s ARG 20 Cb -0.14 -3.10 0.00 0.00 0.52 0.00 0.00 34.95 32.23 1s3a s ARG 20 CO -0.08 -0.74 0.98 0.96 0.02 0.00 0.00 175.30 176.44 1s3a s ILE 21 N 1.07 4.74 -0.28 1.52 -4.36 0.20 -0.99 121.20 123.10 1s3a s ILE 21 Ca -0.01 1.91 -0.17 0.00 -0.26 0.00 0.00 60.65 62.13 1s3a s ILE 21 Cb -0.20 -4.26 -0.03 0.00 1.25 0.00 0.00 42.46 39.22 1s3a s ILE 21 CO -0.05 -0.12 0.46 -1.00 0.24 0.00 0.00 174.94 174.47 1s3a s HIS 22 N 2.91 3.24 0.00 1.37 3.76 -0.35 0.72 115.29 126.94 1s3a s HIS 22 Ca 0.42 0.48 0.00 0.00 -0.15 0.00 0.00 55.06 55.81 1s3a s HIS 22 Cb -0.16 -2.70 0.00 0.00 1.11 0.00 0.00 32.58 30.83 1s3a s HIS 22 CO 0.08 -0.31 0.00 -0.11 -0.85 0.00 0.00 174.74 173.55 1s3a n LEU 23 N 5.50 0.00 -2.48 0.89 7.94 -0.29 -1.56 117.00 127.00 1s3a n LEU 23 Ca -0.06 0.00 -0.03 0.00 -1.11 0.00 0.00 56.01 54.82 1s3a n LEU 23 Cb 0.50 0.00 -0.02 0.00 0.53 0.00 0.00 43.42 44.43 1s3a n LEU 23 CO 0.40 0.00 -0.55 0.00 -1.11 0.00 0.00 177.39 176.13 1s3a s GLN 25 N -0.60 3.44 0.00 0.00 -0.44 -1.26 -4.50 119.66 116.30 1s3a s GLN 25 Ca -0.13 -1.04 0.00 0.00 -2.50 0.00 0.00 55.36 51.70 1s3a s GLN 25 Cb 0.01 -4.86 0.00 0.00 -1.64 0.00 0.00 33.01 26.52 1s3a s GLN 25 CO 0.35 -2.05 0.00 2.89 0.50 0.00 0.00 175.29 176.98 1s3a n ARG 26 N 8.32 2.40 -3.77 1.67 1.85 -1.26 -5.11 116.66 120.76 1s3a n ARG 26 Ca 0.20 0.00 -0.19 0.00 -1.00 0.00 0.00 57.85 56.86 1s3a n ARG 26 Cb 0.49 -0.67 -0.05 0.00 -1.05 0.00 0.00 32.46 31.19 1s3a n ARG 26 CO 0.00 0.00 0.00 0.43 -0.01 0.00 0.00 177.63 178.05 1s3a n SER 27 N -0.80 1.38 -3.36 2.89 7.64 -1.25 -5.02 113.62 115.09 1s3a n SER 27 Ca 0.00 -2.58 -0.24 0.00 1.01 0.00 0.00 58.87 57.06 1s3a n SER 27 Cb 0.10 0.69 -0.14 0.00 -1.01 0.00 0.00 64.21 63.85 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 -0.70 0.00 -3.79 1.43 -0.02 -1.26 -4.80 135.00 125.86 1s3a n PRO 28 Ca -0.06 0.00 -0.30 0.00 -2.02 0.00 0.00 63.50 61.13 1s3a n PRO 28 Cb 0.45 -0.94 -0.04 0.00 -0.02 0.00 0.00 33.50 32.95 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 3.44 2.05 -0.04 -1.23 0.00 -1.26 -4.41 107.32 105.87 1s3a s GLY 29 Ca 1.00 -0.78 -0.12 0.00 0.00 0.00 0.00 44.72 44.83 1s3a s GLY 29 CO 0.40 -0.73 0.31 -0.45 0.00 0.00 0.00 173.10 172.62 1s3a s SER 30 N -2.73 6.65 0.01 1.64 0.15 -1.26 -4.92 113.70 113.24 1s3a s SER 30 Ca 0.38 0.78 0.06 0.00 0.70 0.00 0.00 55.95 57.86 1s3a s SER 30 Cb -0.12 -2.18 -0.24 0.00 -1.71 0.00 0.00 66.02 61.77 1s3a s SER 30 CO 0.27 0.35 0.87 0.06 1.20 0.00 0.00 173.24 175.99 1s3a h GLN 31 N 4.74 0.07 -0.22 5.44 3.07 -1.86 -1.84 115.11 124.51 1s3a h GLN 31 Ca -0.53 -0.12 -0.10 0.00 0.09 0.00 0.00 58.65 57.99 1s3a h GLN 31 Cb 1.22 0.05 -0.01 0.00 0.08 0.00 0.00 27.48 28.81 1s3a h GLN 31 CO 0.61 0.82 -0.28 0.78 0.09 0.00 0.00 178.83 180.85 1s3a h GLY 32 N 2.81 0.47 0.59 0.06 0.00 -1.84 -0.12 103.07 105.04 1s3a h GLY 32 Ca -0.20 -0.39 -0.02 0.00 0.00 0.00 0.00 47.33 46.72 1s3a h GLY 32 CO 0.11 0.36 -0.16 -0.24 0.00 0.00 0.00 176.54 176.61 1s3a h VAL 33 N 0.38 0.58 -0.88 4.60 3.04 -1.69 -1.42 116.25 120.88 1s3a h VAL 33 Ca 0.05 -0.67 0.12 0.00 -1.01 0.00 0.00 66.70 65.19 1s3a h VAL 33 Cb 0.69 0.88 -0.08 0.00 -2.01 0.00 0.00 31.29 30.76 1s3a h VAL 33 CO 0.05 0.11 0.50 0.08 -1.01 0.00 0.00 177.57 177.30 1s3a h ARG 34 N -0.87 0.76 -0.05 4.17 0.11 -1.23 0.56 114.38 117.82 1s3a h ARG 34 Ca -0.05 -0.05 0.02 0.00 0.10 0.00 0.00 59.98 60.01 1s3a h ARG 34 Cb 0.53 -0.17 -0.03 0.00 1.11 0.00 0.00 29.97 31.41 1s3a h ARG 34 CO 0.08 0.50 -0.10 -0.44 0.10 0.00 0.00 179.97 180.11 1s3a h ASP 35 N 0.78 -0.29 0.02 0.08 5.19 -1.01 0.27 116.42 121.45 1s3a h ASP 35 Ca 0.45 0.05 0.01 0.00 -0.62 0.00 0.00 57.03 56.92 1s3a h ASP 35 Cb 0.50 0.14 -0.02 0.00 0.18 0.00 0.00 39.33 40.12 1s3a h ASP 35 CO -0.29 -0.14 -0.09 0.15 -3.12 0.00 0.00 179.24 175.75 1s3a h PHE 36 N -0.14 -0.24 -0.94 4.55 3.04 0.09 0.14 116.94 123.44 1s3a h PHE 36 Ca 0.06 0.01 0.16 0.00 3.98 0.00 0.00 57.97 62.17 1s3a h PHE 36 Cb 0.22 0.10 -0.08 0.00 2.56 0.00 0.00 35.95 38.75 1s3a h PHE 36 CO -0.19 -0.15 0.60 0.82 -2.02 0.00 0.00 178.31 177.37 1s3a h ILE 37 N -0.17 0.80 0.00 1.41 1.08 0.79 0.56 117.51 121.97 1s3a h ILE 37 Ca 0.03 -0.24 0.00 0.00 -0.39 0.00 0.00 64.86 64.26 1s3a h ILE 37 Cb 0.21 0.02 0.00 0.00 -3.07 0.00 0.00 36.82 33.98 1s3a h ILE 37 CO -0.08 0.13 -0.68 -0.62 -0.69 0.00 0.00 178.15 176.21 1s3a n GLU 38 N -4.60 0.36 0.06 2.37 -0.58 0.87 -3.90 120.64 115.23 1s3a n GLU 38 Ca 0.19 0.14 -0.05 0.00 -0.42 0.00 0.00 57.16 57.02 1s3a n GLU 38 Cb 0.51 -1.11 -0.09 0.00 -0.57 0.00 0.00 31.44 30.17 1s3a n GLU 38 CO 0.00 0.00 0.00 0.87 -0.48 0.00 0.00 177.13 177.52 1s3a h LYS 39 N -0.68 0.00 0.00 3.49 1.57 -0.87 -3.31 116.57 116.77 1s3a h LYS 39 Ca 0.00 0.00 -0.25 0.00 -1.87 0.00 0.00 60.65 58.53 1s3a h LYS 39 Cb 0.68 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.94 1s3a h LYS 39 CO 0.00 0.80 -2.15 -2.13 -0.57 0.00 0.00 179.45 175.40 1s3a n ARG 40 N -3.26 0.67 -0.11 3.15 3.00 -0.39 -4.70 116.66 115.02 1s3a n ARG 40 Ca -0.02 -0.02 -0.03 0.00 -0.00 0.00 0.00 57.85 57.78 1s3a n ARG 40 Cb 0.91 -1.56 -0.03 0.00 0.00 0.00 0.00 32.46 31.78 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 -2.66 -0.12 0.14 -0.14 9.36 0.18 0.15 117.16 124.07 1s3a n TYR 41 Ca -0.22 0.34 -0.01 0.00 3.32 0.00 0.00 57.90 61.33 1s3a n TYR 41 Cb 0.97 -0.42 0.18 0.00 -0.63 0.00 0.00 39.34 39.44 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 1.38 0.00 2.97 3.04 -1.86 -0.14 116.25 121.64 1s3a h VAL 42 Ca 0.04 -2.10 -0.05 0.00 -1.01 0.00 0.00 66.70 63.59 1s3a h VAL 42 Cb 0.11 2.15 -0.01 0.00 -2.01 0.00 0.00 31.29 31.53 1s3a h VAL 42 CO -0.26 0.59 -0.22 -0.08 -1.01 0.00 0.00 177.57 176.59 1s3a h GLU 43 N 0.00 0.00 0.08 4.17 4.57 -1.08 -0.59 114.58 121.72 1s3a h GLU 43 Ca -0.01 0.00 -0.28 0.00 -1.18 0.00 0.00 59.36 57.90 1s3a h GLU 43 Cb 1.10 0.00 0.02 0.00 -0.16 0.00 0.00 28.75 29.71 1s3a h GLU 43 CO 0.08 0.22 -1.15 1.25 -1.18 0.00 0.00 179.01 178.23 1s3a h LEU 44 N 0.00 0.79 -0.43 1.64 5.85 0.27 0.43 115.31 123.85 1s3a h LEU 44 Ca -0.00 -0.70 -0.18 0.00 0.84 0.00 0.00 57.88 57.84 1s3a h LEU 44 Cb 0.77 -0.25 -0.00 0.00 0.37 0.00 0.00 40.66 41.55 1s3a h LEU 44 CO 0.03 1.51 -0.67 0.50 -0.34 0.00 0.00 178.44 179.47 1s3a h LYS 45 N 0.28 0.49 0.00 1.25 3.64 -0.80 -2.45 116.57 118.97 1s3a h LYS 45 Ca -0.15 -0.36 -0.18 0.00 -1.27 0.00 0.00 60.65 58.68 1s3a h LYS 45 Cb 1.82 0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 33.67 1s3a h LYS 45 CO 0.22 0.98 -1.17 1.57 -2.27 0.00 0.00 179.45 178.78 1s3a h LYS 46 N 0.35 0.00 0.00 1.90 2.10 -1.07 -3.32 116.57 116.54 1s3a h LYS 46 Ca -0.02 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.63 1s3a h LYS 46 Cb 1.23 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.56 1s3a h LYS 46 CO 0.12 0.52 -0.48 0.00 -2.00 0.00 0.00 179.45 177.61 1s3a h ALA 47 N 1.28 0.76 -2.86 0.07 0.00 -0.13 -3.36 119.26 115.01 1s3a h ALA 47 Ca -0.12 0.00 -0.61 0.00 0.00 0.00 0.00 54.91 54.18 1s3a h ALA 47 Cb 1.66 0.00 -0.41 0.00 0.00 0.00 0.00 17.79 19.04 1s3a h ALA 47 CO 0.07 0.00 -0.68 0.09 0.00 0.00 0.00 179.25 178.74 1s3a n ASN 48 N -2.84 2.16 0.36 0.00 4.13 -0.93 -5.00 115.26 113.14 1s3a n ASN 48 Ca 0.02 -3.01 -0.17 0.00 1.68 0.00 0.00 54.58 53.10 1s3a n ASN 48 Cb 0.53 -0.70 -0.09 0.00 -1.54 0.00 0.00 39.78 37.98 1s3a n ASN 48 CO 0.00 0.00 0.00 1.55 0.28 0.00 0.00 177.26 179.09 1s3a h PRO 49 N 5.39 -1.01 -1.11 3.52 0.13 -1.72 -2.48 132.00 134.71 1s3a h PRO 49 Ca 0.18 0.07 -0.11 0.00 -0.87 0.00 0.00 66.00 65.26 1s3a h PRO 49 Cb 0.79 0.23 -0.06 0.00 0.13 0.00 0.00 31.00 32.08 1s3a h PRO 49 CO 0.63 -0.68 0.15 -3.47 -0.23 0.00 0.00 178.00 174.40 1s3a n ASP 50 N -5.23 3.54 -4.01 1.44 2.03 -1.26 -4.61 116.55 108.45 1s3a n ASP 50 Ca -0.13 -2.39 -0.31 0.00 0.52 0.00 0.00 54.79 52.48 1s3a n ASP 50 Cb 0.45 -0.65 -0.15 0.00 -0.72 0.00 0.00 41.12 40.05 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 -0.71 4.31 0.25 -2.67 1.98 -0.94 0.07 118.68 120.97 1s3a s LEU 51 Ca 0.12 -1.96 -0.30 0.00 -2.89 0.00 0.00 54.13 49.10 1s3a s LEU 51 Cb 0.10 -1.56 -0.11 0.00 0.66 0.00 0.00 46.19 45.29 1s3a s LEU 51 CO 0.02 -0.34 1.55 -2.84 -1.89 0.00 0.00 176.35 172.85 1s3a s PRO 52 N 1.00 4.19 -0.26 0.98 0.02 -1.26 -4.81 135.00 134.86 1s3a s PRO 52 Ca 0.07 2.45 -0.01 0.00 0.02 0.00 0.00 61.00 63.53 1s3a s PRO 52 Cb -0.19 -3.08 0.08 0.00 0.02 0.00 0.00 34.50 31.33 1s3a s PRO 52 CO -0.08 -0.57 0.05 0.96 -0.33 0.00 0.00 177.00 177.02 1s3a s ILE 53 N 0.34 0.90 -0.23 2.83 -0.00 -1.24 -0.86 121.20 122.93 1s3a s ILE 53 Ca 0.64 -1.09 -0.04 0.00 -0.00 0.00 0.00 60.65 60.16 1s3a s ILE 53 Cb -0.45 -1.49 -0.00 0.00 -0.00 0.00 0.00 42.46 40.51 1s3a s ILE 53 CO 0.42 -0.40 -0.03 -0.76 -0.00 0.00 0.00 174.94 174.16 1s3a s LEU 54 N 1.65 3.04 -0.37 0.37 2.01 -0.05 -5.01 118.68 120.31 1s3a s LEU 54 Ca 0.03 -0.48 -0.29 0.00 0.01 0.00 0.00 54.13 53.41 1s3a s LEU 54 Cb -0.18 -1.75 0.02 0.00 0.01 0.00 0.00 46.19 44.30 1s3a s LEU 54 CO -0.15 -0.05 1.11 -0.51 1.01 0.00 0.00 176.35 177.75 1s3a s ILE 55 N 1.47 4.40 0.44 -0.59 -1.16 -1.26 -0.63 121.20 123.86 1s3a s ILE 55 Ca 0.05 1.56 0.05 0.00 -0.51 0.00 0.00 60.65 61.80 1s3a s ILE 55 Cb -0.15 -4.47 -0.06 0.00 0.61 0.00 0.00 42.46 38.39 1s3a s ILE 55 CO -0.03 -0.65 0.01 -0.13 -2.81 0.00 0.00 174.94 171.33 1s3a s ARG 56 N 3.93 2.02 0.77 3.50 1.81 0.22 -4.92 118.95 126.29 1s3a s ARG 56 Ca 0.47 -2.18 -0.12 0.00 -1.72 0.00 0.00 55.73 52.18 1s3a s ARG 56 Cb -0.11 -1.62 0.05 0.00 -0.45 0.00 0.00 34.95 32.83 1s3a s ARG 56 CO 0.21 -0.13 1.14 -1.83 -0.68 0.00 0.00 175.30 174.00 1s3a s GLU 57 N -3.76 2.30 0.20 3.54 -1.05 -1.26 -1.14 118.70 117.53 1s3a s GLU 57 Ca 0.28 0.30 -0.13 0.00 -0.15 0.00 0.00 54.97 55.26 1s3a s GLU 57 Cb 0.08 -1.97 -0.07 0.00 -0.44 0.00 0.00 34.13 31.72 1s3a s GLU 57 CO 0.14 -1.39 0.59 0.00 0.95 0.00 0.00 175.26 175.54 1s3a n SER 59 N 0.36 1.14 0.00 0.00 3.41 -1.26 -4.99 113.62 112.28 1s3a n SER 59 Ca -0.02 0.20 0.00 0.00 -0.26 0.00 0.00 58.87 58.79 1s3a n SER 59 Cb 0.52 -0.48 0.00 0.00 -0.26 0.00 0.00 64.21 63.99 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 -3.73 1.70 -0.28 4.04 9.92 -1.26 -5.04 116.55 121.90 1s3a n ASP 60 Ca -0.32 0.00 -0.07 0.00 -0.53 0.00 0.00 54.79 53.87 1s3a n ASP 60 Cb 0.72 0.00 -0.07 0.00 -0.64 0.00 0.00 41.12 41.14 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 -0.45 0.00 2.53 0.31 -1.26 -4.85 118.33 114.61 1s3a n VAL 61 Ca 0.00 1.86 0.00 0.00 -0.01 0.00 0.00 64.34 66.19 1s3a n VAL 61 Cb 0.00 -2.32 0.00 0.00 -0.91 0.00 0.00 33.84 30.61 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 -4.59 0.00 -3.37 5.55 0.00 -1.26 -3.88 117.38 109.82 1s3a n GLN 62 Ca 0.01 0.00 -0.44 0.00 -0.00 0.00 0.00 57.00 56.57 1s3a n GLN 62 Cb 0.17 0.00 -0.01 0.00 0.00 0.00 0.00 30.24 30.40 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 -0.82 4.07 -0.05 3.69 0.04 -1.26 -3.98 135.00 136.70 1s3a s PRO 63 Ca 0.00 -3.19 -0.04 0.00 0.04 0.00 0.00 61.00 57.82 1s3a s PRO 63 Cb 0.00 -4.49 -0.04 0.00 0.04 0.00 0.00 34.50 30.02 1s3a s PRO 63 CO 0.00 -1.25 0.15 0.15 0.04 0.00 0.00 177.00 176.09 1s3a s LYS 64 N -1.20 3.37 -0.50 4.56 3.01 -0.60 0.24 119.74 128.62 1s3a s LYS 64 Ca 0.30 -0.28 -0.08 0.00 -1.01 0.00 0.00 55.97 54.90 1s3a s LYS 64 Cb -0.10 -3.09 0.13 0.00 -1.01 0.00 0.00 37.83 33.77 1s3a s LYS 64 CO -0.09 0.71 0.37 -1.17 0.51 0.00 0.00 175.35 175.68 1s3a s LEU 65 N -1.54 5.68 -0.07 3.17 2.96 0.15 -1.22 118.68 127.81 1s3a s LEU 65 Ca 0.22 -2.07 -0.23 0.00 -0.22 0.00 0.00 54.13 51.83 1s3a s LEU 65 Cb -0.12 -1.99 -0.04 0.00 0.50 0.00 0.00 46.19 44.54 1s3a s LEU 65 CO 0.12 -0.64 0.68 0.86 -1.32 0.00 0.00 176.35 176.05 1s3a s TRP 66 N 1.13 3.57 -0.01 5.38 -0.11 -0.16 -0.31 118.94 128.41 1s3a s TRP 66 Ca 0.08 1.21 0.02 0.00 1.22 0.00 0.00 56.10 58.63 1s3a s TRP 66 Cb -0.24 -2.78 0.00 0.00 -1.50 0.00 0.00 33.47 28.94 1s3a s TRP 66 CO -0.02 0.09 -0.06 0.00 -4.62 0.00 0.00 176.95 172.33 1s3a s ALA 67 N 0.82 0.61 -0.36 5.86 0.00 0.17 -0.06 121.76 128.80 1s3a s ALA 67 Ca 0.36 -0.24 0.00 0.00 0.00 0.00 0.00 51.96 52.09 1s3a s ALA 67 Cb -0.17 -0.22 0.12 0.00 0.00 0.00 0.00 23.12 22.85 1s3a s ALA 67 CO 0.17 0.11 0.15 0.50 0.00 0.00 0.00 175.76 176.69 1s3a s ARG 68 N 0.10 0.93 0.71 0.00 6.06 -0.32 -0.95 118.95 125.48 1s3a s ARG 68 Ca -0.01 -1.45 -0.11 0.00 -2.50 0.00 0.00 55.73 51.66 1s3a s ARG 68 Cb -0.06 -2.11 0.02 0.00 0.06 0.00 0.00 34.95 32.86 1s3a s ARG 68 CO -0.00 -1.06 1.07 0.71 -2.50 0.00 0.00 175.30 173.51 1s3a s TYR 69 N 1.11 3.01 -2.03 5.12 2.02 0.36 -0.69 117.35 126.25 1s3a s TYR 69 Ca 0.13 1.45 0.20 0.00 -0.37 0.00 0.00 57.07 58.48 1s3a s TYR 69 Cb -0.20 -2.92 0.56 0.00 -0.40 0.00 0.00 41.96 39.00 1s3a s TYR 69 CO -0.14 -1.34 1.47 0.00 -1.57 0.00 0.00 175.55 173.97 1s3a n ALA 70 N -3.18 2.40 1.46 3.71 0.00 -1.25 -2.18 120.51 121.46 1s3a n ALA 70 Ca 0.08 -1.10 0.14 0.00 0.00 0.00 0.00 53.44 52.56 1s3a n ALA 70 Cb 0.53 -0.95 0.50 0.00 0.00 0.00 0.00 19.45 19.54 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 1.35 0.00 -2.53 0.00 3.72 -1.26 -4.94 117.46 113.80 1s3a n PHE 71 Ca 0.21 0.00 -0.06 0.00 -0.05 0.00 0.00 57.45 57.55 1s3a n PHE 71 Cb 0.54 -0.02 0.01 0.00 -0.94 0.00 0.00 39.48 39.06 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 1.20 0.44 3.59 1.37 0.00 -0.93 -5.06 105.19 105.80 1s3a n GLY 72 Ca 0.18 -0.53 -0.27 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 -4.94 1.90 0.26 1.61 -0.21 -1.25 -4.97 119.66 112.07 1s3a s GLN 73 Ca 0.09 -2.07 0.02 0.00 0.02 0.00 0.00 55.36 53.42 1s3a s GLN 73 Cb -0.04 -1.50 -0.04 0.00 1.00 0.00 0.00 33.01 32.43 1s3a s GLN 73 CO 0.12 -0.07 0.18 -1.83 -2.12 0.00 0.00 175.29 171.56 1s3a s GLU 74 N -3.74 1.45 -0.20 2.91 1.03 -1.26 -0.49 118.70 118.41 1s3a s GLU 74 Ca 0.35 -1.81 -0.31 0.00 0.03 0.00 0.00 54.97 53.24 1s3a s GLU 74 Cb 0.10 0.20 0.15 0.00 -0.80 0.00 0.00 34.13 33.78 1s3a s GLU 74 CO 0.18 -0.48 1.15 -0.08 -1.33 0.00 0.00 175.26 174.69 1s3a s THR 75 N -3.82 0.00 -0.32 1.83 -1.32 -0.12 -4.94 115.64 106.93 1s3a s THR 75 Ca 0.39 0.00 -0.00 0.00 -1.21 0.00 0.00 61.69 60.87 1s3a s THR 75 Cb 0.05 -1.00 0.13 0.00 -1.51 0.00 0.00 72.50 70.18 1s3a s THR 75 CO 0.18 0.00 0.26 0.54 -2.21 0.00 0.00 174.62 173.39 1s3a s ASN 76 N -1.38 2.22 -0.08 8.08 2.20 -1.16 0.45 114.94 125.27 1s3a s ASN 76 Ca 0.04 -1.40 -0.04 0.00 -0.94 0.00 0.00 52.86 50.52 1s3a s ASN 76 Cb -0.01 0.14 0.04 0.00 -2.00 0.00 0.00 41.25 39.43 1s3a s ASN 76 CO -0.03 -0.35 0.19 0.54 -2.94 0.00 0.00 177.10 174.51 1s3a s VAL 77 N 1.78 -0.05 -0.64 3.54 0.11 0.57 -4.70 120.40 121.01 1s3a s VAL 77 Ca 0.13 0.17 -0.31 0.00 -2.93 0.00 0.00 61.98 59.04 1s3a s VAL 77 Cb -0.17 -0.30 -0.14 0.00 -1.53 0.00 0.00 36.38 34.24 1s3a s VAL 77 CO -0.18 0.07 2.45 -2.65 -3.33 0.00 0.00 175.10 171.46 1s3a n PRO 78 N 4.22 0.61 -1.02 1.54 -0.02 -1.19 0.30 135.00 139.44 1s3a n PRO 78 Ca -0.26 0.07 -0.15 0.00 -2.02 0.00 0.00 63.50 61.14 1s3a n PRO 78 Cb 0.52 -2.37 0.21 0.00 -0.02 0.00 0.00 33.50 31.83 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 11.94 6.07 0.13 2.45 -0.00 0.14 -4.63 117.00 133.10 1s3a n LEU 79 Ca 0.50 -3.20 0.07 0.00 -0.00 0.00 0.00 56.01 53.38 1s3a n LEU 79 Cb 0.24 -0.77 0.38 0.00 -0.00 0.00 0.00 43.42 43.28 1s3a n LEU 79 CO 0.82 0.89 0.75 -3.20 -0.00 0.00 0.00 177.39 176.65 1s3a n ASN 80 N -0.61 0.37 0.11 1.45 4.05 -1.26 -1.52 115.26 117.84 1s3a n ASN 80 Ca 0.47 0.62 0.05 0.00 0.45 0.00 0.00 54.58 56.16 1s3a n ASN 80 Cb 1.44 -0.64 0.01 0.00 1.23 0.00 0.00 39.78 41.82 1s3a n ASN 80 CO 0.00 0.00 0.00 -1.13 -3.05 0.00 0.00 177.26 173.08 1s3a h ASN 81 N 0.00 0.00 -3.37 1.20 -0.73 -1.97 -3.44 115.58 107.27 1s3a h ASN 81 Ca 0.00 0.00 -0.65 0.00 1.87 0.00 0.00 56.30 57.52 1s3a h ASN 81 Cb 0.22 0.00 -0.13 0.00 0.27 0.00 0.00 38.32 38.68 1s3a h ASN 81 CO 0.00 0.36 -0.69 -0.36 -0.37 0.00 0.00 177.43 176.37 1s3a s PHE 82 N -3.06 2.89 0.39 0.67 0.08 -0.58 -5.07 117.98 113.30 1s3a s PHE 82 Ca 0.01 -0.08 -0.00 0.00 0.12 0.00 0.00 56.93 56.98 1s3a s PHE 82 Cb 0.08 -1.49 0.08 0.00 -0.57 0.00 0.00 43.02 41.12 1s3a s PHE 82 CO 0.76 0.47 0.54 0.45 -0.10 0.00 0.00 175.22 177.34 1s3a n SER 83 N 0.53 0.71 0.14 1.36 2.88 -1.26 -3.68 113.62 114.30 1s3a n SER 83 Ca -0.11 -1.60 -0.16 0.00 -1.33 0.00 0.00 58.87 55.66 1s3a n SER 83 Cb 0.52 -0.35 -0.09 0.00 -0.75 0.00 0.00 64.21 63.55 1s3a n SER 83 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1s3a h ALA 84 N -0.55 -0.89 -0.33 -1.46 0.00 -1.81 0.51 119.26 114.74 1s3a h ALA 84 Ca -0.18 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.62 1s3a h ALA 84 Cb 0.65 0.78 -0.02 0.00 0.00 0.00 0.00 17.79 19.21 1s3a h ALA 84 CO 0.19 -1.06 0.18 0.22 0.00 0.00 0.00 179.25 178.78 1s3a h ASP 85 N -0.74 0.41 0.14 0.00 3.58 -1.96 -1.67 116.42 116.17 1s3a h ASP 85 Ca 0.00 -0.08 0.01 0.00 0.42 0.00 0.00 57.03 57.38 1s3a h ASP 85 Cb 0.74 -0.10 -0.02 0.00 1.72 0.00 0.00 39.33 41.67 1s3a h ASP 85 CO -0.24 0.37 -0.16 1.56 -2.88 0.00 0.00 179.24 177.90 1s3a h GLN 86 N 0.41 -0.32 -0.57 0.28 1.08 -1.86 0.16 115.11 114.28 1s3a h GLN 86 Ca 0.12 0.02 0.01 0.00 -1.45 0.00 0.00 58.65 57.35 1s3a h GLN 86 Cb 0.05 0.07 -0.03 0.00 -0.05 0.00 0.00 27.48 27.53 1s3a h GLN 86 CO -0.02 -0.22 0.37 -0.39 -0.95 0.00 0.00 178.83 177.63 1s3a h VAL 87 N -0.34 1.13 -0.47 -0.54 -1.51 0.17 0.29 116.25 114.97 1s3a h VAL 87 Ca 0.01 -0.26 -0.10 0.00 -1.23 0.00 0.00 66.70 65.12 1s3a h VAL 87 Cb 0.33 0.31 -0.02 0.00 -2.13 0.00 0.00 31.29 29.78 1s3a h VAL 87 CO -0.06 0.14 -0.09 0.71 -1.23 0.00 0.00 177.57 177.03 1s3a h THR 88 N 0.75 1.27 0.18 7.19 1.35 -1.07 0.28 112.91 122.86 1s3a h THR 88 Ca 0.21 -1.21 -0.31 0.00 -0.55 0.00 0.00 66.41 64.55 1s3a h THR 88 Cb -0.06 1.08 0.01 0.00 -1.73 0.00 0.00 68.15 67.46 1s3a h THR 88 CO -0.06 0.42 -1.47 -0.09 -0.25 0.00 0.00 175.52 174.07 1s3a h ARG 89 N 0.75 0.38 -0.19 4.72 2.43 -0.85 -1.66 114.38 119.95 1s3a h ARG 89 Ca 0.12 -0.64 -0.08 0.00 -0.81 0.00 0.00 59.98 58.57 1s3a h ARG 89 Cb 0.64 0.24 -0.01 0.00 -0.42 0.00 0.00 29.97 30.42 1s3a h ARG 89 CO 0.04 1.29 -0.23 0.00 -1.51 0.00 0.00 179.97 179.56 1s3a h ALA 90 N 0.35 1.25 0.30 2.80 0.00 -0.39 -0.57 119.26 123.01 1s3a h ALA 90 Ca -0.23 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.37 1s3a h ALA 90 Cb 2.07 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 19.72 1s3a h ALA 90 CO 0.22 0.49 -0.46 -0.07 0.00 0.00 0.00 179.25 179.43 1s3a h LEU 91 N 0.31 -1.32 -1.12 0.00 4.07 -0.28 0.27 115.31 117.24 1s3a h LEU 91 Ca 0.05 0.12 0.07 0.00 0.08 0.00 0.00 57.88 58.21 1s3a h LEU 91 Cb 0.59 0.46 -0.06 0.00 1.08 0.00 0.00 40.66 42.73 1s3a h LEU 91 CO 0.04 -0.57 0.60 -0.08 -1.08 0.00 0.00 178.44 177.35 1s3a h GLU 92 N -0.82 1.01 0.41 1.13 4.81 -0.88 0.41 114.58 120.65 1s3a h GLU 92 Ca -0.02 -0.06 -0.02 0.00 -0.13 0.00 0.00 59.36 59.13 1s3a h GLU 92 Cb 0.77 -0.23 -0.00 0.00 0.63 0.00 0.00 28.75 29.92 1s3a h GLU 92 CO -0.16 0.67 -0.25 -0.91 -0.73 0.00 0.00 179.01 177.63 1s3a h ASN 93 N 1.04 -0.63 -0.81 1.04 2.35 -0.76 -0.54 115.58 117.27 1s3a h ASN 93 Ca 0.41 0.03 0.06 0.00 -0.55 0.00 0.00 56.30 56.25 1s3a h ASN 93 Cb 0.23 0.18 -0.06 0.00 0.05 0.00 0.00 38.32 38.73 1s3a h ASN 93 CO -0.16 -0.38 0.49 -0.37 -1.65 0.00 0.00 177.43 175.36 1s3a h VAL 94 N -0.62 1.02 0.00 2.81 -1.51 0.46 -1.45 116.25 116.96 1s3a h VAL 94 Ca -0.05 -0.31 0.00 0.00 -1.23 0.00 0.00 66.70 65.11 1s3a h VAL 94 Cb 0.49 0.05 0.00 0.00 -2.13 0.00 0.00 31.29 29.70 1s3a h VAL 94 CO 0.06 0.16 -1.62 0.00 -1.23 0.00 0.00 177.57 174.94 1s3a n LEU 95 N -4.66 0.31 0.01 4.19 -0.00 0.13 -0.51 117.00 116.48 1s3a n LEU 95 Ca 0.11 -0.02 0.11 0.00 -0.00 0.00 0.00 56.01 56.21 1s3a n LEU 95 Cb 0.18 -0.02 -0.06 0.00 -0.00 0.00 0.00 43.42 43.52 1s3a n LEU 95 CO 0.30 0.01 -0.17 -1.20 -0.00 0.00 0.00 177.39 176.34 1s3a n SER 96 N -2.18 0.58 0.00 1.45 7.64 -0.21 -3.51 113.62 117.39 1s3a n SER 96 Ca -0.02 -0.38 0.00 0.00 1.01 0.00 0.00 58.87 59.49 1s3a n SER 96 Cb 0.52 1.10 0.00 0.00 -1.01 0.00 0.00 64.21 64.82 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 1.38 0.24 0.05 0.23 0.00 -0.60 -4.83 105.19 101.66 1s3a n GLY 97 Ca 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.99 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 0.00 0.27 0.00 1.61 4.76 0.34 -4.96 118.16 120.18 1s3a n LYS 98 Ca 0.00 0.15 0.14 0.00 -2.87 0.00 0.00 58.31 55.73 1s3a n LYS 98 Cb 0.46 -1.02 0.56 0.00 -1.84 0.00 0.00 35.03 33.19 1s3a n LYS 98 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03