#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k3f s ALA 2 N 0.00 -0.09 -0.33 -5.12 0.00 -1.26 -5.13 121.76 109.82 2k3f s ALA 2 Ca 0.00 -0.67 -0.01 0.00 0.00 0.00 0.00 51.96 51.28 2k3f s ALA 2 Cb 0.00 0.39 0.07 0.00 0.00 0.00 0.00 23.12 23.58 2k3f s ALA 2 CO 0.00 -0.44 0.05 -1.59 0.00 0.00 0.00 175.76 173.78 2k3f s LYS 3 N -3.54 2.18 -0.08 0.00 -2.85 -1.26 -4.40 119.74 109.80 2k3f s LYS 3 Ca 0.03 -1.49 -0.05 0.00 -1.00 0.00 0.00 55.97 53.45 2k3f s LYS 3 Cb 0.04 -3.26 0.03 0.00 -2.06 0.00 0.00 37.83 32.58 2k3f s LYS 3 CO -0.09 -0.77 0.19 0.21 0.10 0.00 0.00 175.35 174.98 2k3f s LYS 4 N 1.17 0.17 0.13 1.78 2.20 -1.26 -5.01 119.74 118.92 2k3f s LYS 4 Ca 0.00 0.38 -0.31 0.00 -0.36 0.00 0.00 55.97 55.67 2k3f s LYS 4 Cb -0.20 -0.06 -0.10 0.00 -1.51 0.00 0.00 37.83 35.95 2k3f s LYS 4 CO -0.03 -0.11 1.69 0.08 -0.36 0.00 0.00 175.35 176.62 2k3f s VAL 5 N 0.81 2.60 -0.15 4.02 1.01 -1.26 -0.56 120.40 126.87 2k3f s VAL 5 Ca -0.06 0.27 0.16 0.00 0.00 0.00 0.00 61.98 62.35 2k3f s VAL 5 Cb -0.08 -3.17 -0.23 0.00 0.00 0.00 0.00 36.38 32.90 2k3f s VAL 5 CO -0.05 0.01 0.11 0.00 0.00 0.00 0.00 175.10 175.18 2k3f n ALA 6 N 4.91 1.73 -3.83 5.51 0.00 0.25 -4.75 120.51 124.33 2k3f n ALA 6 Ca 0.16 -1.07 -0.07 0.00 0.00 0.00 0.00 53.44 52.46 2k3f n ALA 6 Cb 0.38 -0.20 0.02 0.00 0.00 0.00 0.00 19.45 19.65 2k3f n ALA 6 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2k3f s ALA 7 N -2.56 -1.05 -0.04 0.00 0.00 -0.65 -5.01 121.76 112.45 2k3f s ALA 7 Ca -0.08 -0.57 0.01 0.00 0.00 0.00 0.00 51.96 51.31 2k3f s ALA 7 Cb 0.06 0.71 0.02 0.00 0.00 0.00 0.00 23.12 23.91 2k3f s ALA 7 CO 0.74 -1.01 -0.04 -0.65 0.00 0.00 0.00 175.76 174.79 2k3f s GLN 8 N -2.42 0.78 -0.53 0.00 -0.21 -1.26 -1.95 119.66 114.08 2k3f s GLN 8 Ca 0.17 -0.09 0.04 0.00 0.02 0.00 0.00 55.36 55.49 2k3f s GLN 8 Cb -0.04 -0.81 0.14 0.00 1.00 0.00 0.00 33.01 33.30 2k3f s GLN 8 CO 0.09 -0.08 0.31 0.42 -2.12 0.00 0.00 175.29 173.91 2k3f s ILE 9 N 0.92 2.17 0.38 1.08 1.01 0.93 -4.93 121.20 122.76 2k3f s ILE 9 Ca -0.11 -3.26 -0.24 0.00 0.00 0.00 0.00 60.65 57.04 2k3f s ILE 9 Cb -0.14 -2.49 -0.10 0.00 0.01 0.00 0.00 42.46 39.74 2k3f s ILE 9 CO -0.00 -0.90 0.98 -0.54 0.00 0.00 0.00 174.94 174.48 2k3f s LYS 10 N -0.34 4.35 -0.23 2.79 3.01 -1.26 -1.67 119.74 126.39 2k3f s LYS 10 Ca 0.20 1.34 -0.19 0.00 -1.01 0.00 0.00 55.97 56.31 2k3f s LYS 10 Cb -0.19 -2.55 0.06 0.00 -1.01 0.00 0.00 37.83 34.14 2k3f s LYS 10 CO -0.05 0.05 0.60 -0.51 0.51 0.00 0.00 175.35 175.95 2k3f s LEU 11 N -2.55 -0.40 -0.38 3.17 1.02 -0.89 -4.96 118.68 113.70 2k3f s LEU 11 Ca 0.56 1.23 -0.18 0.00 0.02 0.00 0.00 54.13 55.76 2k3f s LEU 11 Cb -0.17 2.05 0.01 0.00 0.02 0.00 0.00 46.19 48.09 2k3f s LEU 11 CO 0.22 -0.21 0.52 -1.10 0.02 0.00 0.00 176.35 175.80 2k3f s GLN 12 N 0.67 3.48 0.09 1.70 -1.52 -1.26 -0.05 119.66 122.76 2k3f s GLN 12 Ca -0.03 -0.29 0.04 0.00 -1.95 0.00 0.00 55.36 53.13 2k3f s GLN 12 Cb -0.05 -3.86 -0.03 0.00 -0.22 0.00 0.00 33.01 28.85 2k3f s GLN 12 CO -0.04 -0.74 -0.12 -0.51 -0.25 0.00 0.00 175.29 173.63 2k3f s LEU 13 N 2.43 2.35 -0.13 2.90 1.43 -0.38 -4.89 118.68 122.39 2k3f s LEU 13 Ca 0.18 -0.72 -0.29 0.00 -1.03 0.00 0.00 54.13 52.27 2k3f s LEU 13 Cb -0.15 -0.39 -0.01 0.00 0.03 0.00 0.00 46.19 45.66 2k3f s LEU 13 CO 0.14 -0.18 1.08 -2.84 0.23 0.00 0.00 176.35 174.78 2k3f s PRO 14 N -2.29 4.35 0.13 1.29 0.02 -1.23 0.14 135.00 137.41 2k3f s PRO 14 Ca 0.02 1.47 -0.31 0.00 0.02 0.00 0.00 61.00 62.19 2k3f s PRO 14 Cb -0.06 -3.59 -0.10 0.00 0.02 0.00 0.00 34.50 30.77 2k3f s PRO 14 CO 0.01 -0.45 1.74 0.00 -0.33 0.00 0.00 177.00 177.97 2k3f s ALA 15 N 2.47 3.78 0.00 -1.55 0.00 0.35 -0.28 121.76 126.53 2k3f s ALA 15 Ca 0.49 1.42 0.00 0.00 0.00 0.00 0.00 51.96 53.87 2k3f s ALA 15 Cb -0.19 -3.72 0.00 0.00 0.00 0.00 0.00 23.12 19.21 2k3f s ALA 15 CO 0.16 -1.09 0.00 0.41 0.00 0.00 0.00 175.76 175.24 2k3f n GLY 16 N 4.08 0.88 2.68 0.00 0.00 -1.24 -0.47 105.19 111.12 2k3f n GLY 16 Ca 0.17 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.97 2k3f n GLY 16 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2k3f s LYS 17 N -0.10 0.06 -0.25 1.61 2.47 0.61 -4.97 119.74 119.18 2k3f s LYS 17 Ca 0.00 0.16 -0.24 0.00 -1.56 0.00 0.00 55.97 54.33 2k3f s LYS 17 Cb 0.00 -1.22 0.07 0.00 -1.46 0.00 0.00 37.83 35.22 2k3f s LYS 17 CO 0.00 -0.55 0.68 0.00 0.16 0.00 0.00 175.35 175.65 2k3f s ALA 18 N 2.21 -1.69 -0.45 3.13 0.00 -1.26 -3.48 121.76 120.21 2k3f s ALA 18 Ca 0.04 1.89 0.07 0.00 0.00 0.00 0.00 51.96 53.96 2k3f s ALA 18 Cb -0.15 -1.06 0.32 0.00 0.00 0.00 0.00 23.12 22.23 2k3f s ALA 18 CO -0.08 -0.33 1.05 0.25 0.00 0.00 0.00 175.76 176.66 2k3f n THR 19 N 2.61 -0.03 -1.90 0.00 -2.24 -1.26 -4.99 114.28 106.47 2k3f n THR 19 Ca -0.14 -1.86 0.00 0.00 -2.27 0.00 0.00 64.05 59.78 2k3f n THR 19 Cb 0.55 1.27 0.00 0.00 -2.10 0.00 0.00 70.33 70.05 2k3f n THR 19 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 2k3f n PRO 20 N 0.48 -0.77 -0.54 -0.78 -0.02 -1.26 -4.91 135.00 127.20 2k3f n PRO 20 Ca 0.08 0.00 -0.30 0.00 -2.02 0.00 0.00 63.50 61.27 2k3f n PRO 20 Cb 0.69 0.00 0.22 0.00 -0.02 0.00 0.00 33.50 34.39 2k3f n PRO 20 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2k3f n ALA 21 N -0.76 -3.66 -0.29 3.55 0.00 -1.26 -3.97 120.51 114.12 2k3f n ALA 21 Ca 0.00 -1.31 0.17 0.00 0.00 0.00 0.00 53.44 52.30 2k3f n ALA 21 Cb 0.00 -1.72 0.33 0.00 0.00 0.00 0.00 19.45 18.06 2k3f n ALA 21 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 2k3f n PRO 22 N -3.64 -0.06 -0.28 0.00 -0.02 -1.26 -0.92 135.00 128.81 2k3f n PRO 22 Ca 0.02 1.27 -0.07 0.00 -2.02 0.00 0.00 63.50 62.70 2k3f n PRO 22 Cb 0.58 -2.09 -0.07 0.00 -0.02 0.00 0.00 33.50 31.90 2k3f n PRO 22 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 2k3f n PRO 23 N -5.18 -0.30 -0.08 0.52 -0.01 -1.26 -3.96 135.00 124.73 2k3f n PRO 23 Ca 0.24 1.25 -0.09 0.00 -0.01 0.00 0.00 63.50 64.89 2k3f n PRO 23 Cb 0.79 -1.85 -0.05 0.00 -0.01 0.00 0.00 33.50 32.39 2k3f n PRO 23 CO 0.00 0.00 0.00 0.28 -0.01 0.00 0.00 175.50 175.77 2k3f h VAL 24 N 0.00 0.39 -0.01 -1.45 2.07 -1.31 -3.26 116.25 112.67 2k3f h VAL 24 Ca 0.11 -1.42 0.01 0.00 0.82 0.00 0.00 66.70 66.22 2k3f h VAL 24 Cb 0.28 0.86 -0.02 0.00 -1.52 0.00 0.00 31.29 30.88 2k3f h VAL 24 CO -0.64 0.13 -0.19 1.23 0.02 0.00 0.00 177.57 178.13 2k3f h GLY 25 N -1.00 -1.33 0.31 2.17 0.00 -1.64 -0.00 103.07 101.57 2k3f h GLY 25 Ca -0.09 0.64 0.13 0.00 0.00 0.00 0.00 47.33 48.01 2k3f h GLY 25 CO -0.05 -0.44 0.45 -2.55 0.00 0.00 0.00 176.54 173.95 2k3f h PRO 26 N -0.23 0.66 0.00 4.80 0.11 -1.81 0.43 132.00 135.96 2k3f h PRO 26 Ca 0.01 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 66.08 2k3f h PRO 26 Cb 0.25 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 31.21 2k3f h PRO 26 CO -0.13 0.43 0.00 0.00 -0.21 0.00 0.00 178.00 178.09 2k3f n ALA 27 N -2.41 -0.01 -0.06 -0.75 0.00 -0.71 -2.46 120.51 114.11 2k3f n ALA 27 Ca 0.16 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.48 2k3f n ALA 27 Cb 0.39 0.09 -0.06 0.00 0.00 0.00 0.00 19.45 19.87 2k3f n ALA 27 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 2k3f h LEU 28 N 0.00 0.34 -1.45 0.00 3.38 -1.06 -3.26 115.31 113.26 2k3f h LEU 28 Ca 0.00 -0.36 0.01 0.00 0.09 0.00 0.00 57.88 57.62 2k3f h LEU 28 Cb 0.00 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 40.63 2k3f h LEU 28 CO 0.00 0.62 0.38 1.23 0.09 0.00 0.00 178.44 180.75 2k3f h GLY 29 N 0.06 0.80 2.00 0.83 0.00 -0.27 0.50 103.07 106.99 2k3f h GLY 29 Ca 0.05 -0.30 -0.01 0.00 0.00 0.00 0.00 47.33 47.07 2k3f h GLY 29 CO 0.02 0.29 -0.06 -1.61 0.00 0.00 0.00 176.54 175.18 2k3f h GLN 30 N 0.76 0.00 -0.66 4.80 4.15 -1.53 0.17 115.11 122.81 2k3f h GLN 30 Ca 0.21 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.63 2k3f h GLN 30 Cb -0.07 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.62 2k3f h GLN 30 CO -0.05 0.06 0.00 0.72 -1.93 0.00 0.00 178.83 177.63 2k3f n HIS 31 N -3.41 1.60 -1.08 3.99 8.25 0.17 -4.92 115.22 119.82 2k3f n HIS 31 Ca -0.02 -0.62 -0.03 0.00 -0.26 0.00 0.00 57.72 56.79 2k3f n HIS 31 Cb 0.19 -0.29 -0.01 0.00 1.12 0.00 0.00 29.99 31.01 2k3f n HIS 31 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2k3f n GLY 32 N 1.10 0.57 3.83 -1.41 0.00 0.61 -4.89 105.19 105.00 2k3f n GLY 32 Ca 0.26 -0.35 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 2k3f n GLY 32 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2k3f s VAL 33 N -1.94 4.50 -0.84 1.61 1.01 -0.74 -4.91 120.40 119.09 2k3f s VAL 33 Ca 0.00 1.30 -0.25 0.00 0.00 0.00 0.00 61.98 63.03 2k3f s VAL 33 Cb 0.00 -3.67 -0.03 0.00 0.00 0.00 0.00 36.38 32.68 2k3f s VAL 33 CO 0.00 -0.17 1.85 0.20 0.00 0.00 0.00 175.10 176.98 2k3f s ASN 34 N -2.11 5.34 0.29 3.32 0.01 -1.26 -4.12 114.94 116.41 2k3f s ASN 34 Ca 0.56 -0.50 0.02 0.00 -0.71 0.00 0.00 52.86 52.23 2k3f s ASN 34 Cb -0.11 -2.55 0.59 0.00 0.41 0.00 0.00 41.25 39.58 2k3f s ASN 34 CO 0.17 -2.51 1.82 0.40 -1.51 0.00 0.00 177.10 175.47 2k3f h ILE 35 N 7.08 0.88 -0.36 0.60 1.08 -1.93 0.17 117.51 125.04 2k3f h ILE 35 Ca 0.01 -0.33 -0.12 0.00 -0.39 0.00 0.00 64.86 64.03 2k3f h ILE 35 Cb 1.05 -0.16 -0.01 0.00 -3.07 0.00 0.00 36.82 34.63 2k3f h ILE 35 CO 1.24 0.17 -0.24 0.24 -0.69 0.00 0.00 178.15 178.87 2k3f h MET 36 N 0.95 0.80 -0.63 2.37 2.86 -1.98 0.64 114.93 119.94 2k3f h MET 36 Ca 0.51 -0.38 0.07 0.00 -2.06 0.00 0.00 59.70 57.85 2k3f h MET 36 Cb 0.57 -0.01 -0.06 0.00 0.06 0.00 0.00 31.60 32.16 2k3f h MET 36 CO -0.29 1.01 0.31 0.93 1.06 0.00 0.00 176.91 179.93 2k3f h GLU 37 N 0.59 0.55 0.20 1.72 5.08 -1.72 0.55 114.58 121.54 2k3f h GLU 37 Ca 0.07 -0.03 0.01 0.00 -1.00 0.00 0.00 59.36 58.41 2k3f h GLU 37 Cb 0.81 -0.13 -0.04 0.00 0.50 0.00 0.00 28.75 29.89 2k3f h GLU 37 CO 0.07 0.37 -0.47 0.35 -1.00 0.00 0.00 179.01 178.33 2k3f h PHE 38 N 0.57 -1.32 -0.02 4.33 3.57 -0.13 0.65 116.94 124.59 2k3f h PHE 38 Ca 0.30 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.85 2k3f h PHE 38 Cb 0.26 0.55 -0.03 0.00 2.79 0.00 0.00 35.95 39.52 2k3f h PHE 38 CO -0.11 -0.57 -0.11 0.00 -2.23 0.00 0.00 178.31 175.29 2k3f h LYS 40 N -0.18 0.00 0.22 0.00 1.79 0.12 0.91 116.57 119.43 2k3f h LYS 40 Ca 0.05 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.51 2k3f h LYS 40 Cb 0.25 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.90 2k3f h LYS 40 CO -0.13 0.03 -0.11 0.00 -1.08 0.00 0.00 179.45 178.17 2k3f h ARG 41 N 0.00 -0.29 -0.30 3.15 3.08 0.35 -3.13 114.38 117.24 2k3f h ARG 41 Ca -0.00 0.02 0.04 0.00 0.07 0.00 0.00 59.98 60.11 2k3f h ARG 41 Cb 0.40 0.07 -0.04 0.00 0.08 0.00 0.00 29.97 30.48 2k3f h ARG 41 CO 0.00 -0.19 0.06 0.35 -1.07 0.00 0.00 179.97 179.12 2k3f h PHE 42 N -0.80 0.09 -0.07 3.04 3.57 0.34 0.32 116.94 123.44 2k3f h PHE 42 Ca -0.03 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.49 2k3f h PHE 42 Cb 0.23 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 38.97 2k3f h PHE 42 CO 0.02 0.02 0.03 -0.91 -2.23 0.00 0.00 178.31 175.24 2k3f h ASN 43 N 0.16 0.05 -0.35 0.41 -0.26 -1.01 0.28 115.58 114.86 2k3f h ASN 43 Ca 0.14 0.00 -0.01 0.00 -0.56 0.00 0.00 56.30 55.87 2k3f h ASN 43 Cb 0.15 -0.01 -0.02 0.00 -1.06 0.00 0.00 38.32 37.39 2k3f h ASN 43 CO -0.19 0.04 0.19 0.00 -1.06 0.00 0.00 177.43 176.41 2k3f h ALA 44 N 1.04 0.45 -0.04 -0.83 0.00 -1.38 -1.48 119.26 117.02 2k3f h ALA 44 Ca 0.03 -0.08 -0.13 0.00 0.00 0.00 0.00 54.91 54.73 2k3f h ALA 44 Cb 0.00 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 2k3f h ALA 44 CO -0.02 -0.01 -0.56 1.05 0.00 0.00 0.00 179.25 179.70 2k3f h GLU 45 N 0.44 0.11 -0.13 0.00 4.11 -0.56 -2.88 114.58 115.66 2k3f h GLU 45 Ca 0.12 -0.07 0.00 0.00 0.07 0.00 0.00 59.36 59.48 2k3f h GLU 45 Cb 0.08 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.33 2k3f h GLU 45 CO -0.02 0.65 0.00 0.25 0.07 0.00 0.00 179.01 179.96 2k3f n THR 46 N -3.88 0.16 -0.35 -1.06 -2.24 0.93 -4.35 114.28 103.49 2k3f n THR 46 Ca -0.02 -0.36 0.25 0.00 -2.27 0.00 0.00 64.05 61.65 2k3f n THR 46 Cb 0.58 0.51 0.49 0.00 -2.10 0.00 0.00 70.33 69.81 2k3f n THR 46 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2k3f h ALA 47 N 4.21 2.10 0.00 6.98 0.00 -1.04 -0.06 119.26 131.45 2k3f h ALA 47 Ca 0.00 0.14 -0.15 0.00 0.00 0.00 0.00 54.91 54.91 2k3f h ALA 47 Cb 0.55 0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 2k3f h ALA 47 CO 0.00 -0.66 -0.80 0.38 0.00 0.00 0.00 179.25 178.17 2k3f h ASP 48 N 0.34 0.00 -0.55 0.00 3.04 -1.83 -3.17 116.42 114.25 2k3f h ASP 48 Ca 0.71 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 54.50 2k3f h ASP 48 Cb 1.71 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 40.00 2k3f h ASP 48 CO -0.50 0.65 0.00 0.29 -2.04 0.00 0.00 179.24 177.64 2k3f n LYS 49 N -3.20 4.36 -1.59 4.15 5.02 -0.14 -5.01 118.16 121.76 2k3f n LYS 49 Ca -0.01 -3.05 -0.44 0.00 -2.02 0.00 0.00 58.31 52.79 2k3f n LYS 49 Cb 0.81 -2.11 -0.01 0.00 -0.02 0.00 0.00 35.03 33.70 2k3f n LYS 49 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2k3f n ALA 50 N 0.60 -0.20 -0.07 7.82 0.00 -0.58 -3.31 120.51 124.77 2k3f n ALA 50 Ca 0.26 0.35 0.00 0.00 0.00 0.00 0.00 53.44 54.05 2k3f n ALA 50 Cb 1.08 -2.02 0.00 0.00 0.00 0.00 0.00 19.45 18.51 2k3f n ALA 50 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2k3f n GLY 51 N 1.24 0.96 2.81 0.00 0.00 0.38 -4.95 105.19 105.62 2k3f n GLY 51 Ca 0.10 -0.06 -0.19 0.00 0.00 0.00 0.00 46.02 45.87 2k3f n GLY 51 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 2k3f s MET 52 N -0.29 0.39 -0.88 1.61 1.00 -1.21 -4.90 119.30 115.02 2k3f s MET 52 Ca 0.00 0.08 -0.25 0.00 0.00 0.00 0.00 55.69 55.53 2k3f s MET 52 Cb 0.00 -0.62 -0.05 0.00 0.00 0.00 0.00 34.83 34.16 2k3f s MET 52 CO 0.00 -0.17 1.98 0.42 0.00 0.00 0.00 175.02 177.25 2k3f s ILE 53 N 1.27 3.41 0.26 2.53 -1.09 -1.26 0.13 121.20 126.44 2k3f s ILE 53 Ca -0.06 -0.31 -0.30 0.00 -2.23 0.00 0.00 60.65 57.75 2k3f s ILE 53 Cb -0.13 -3.92 -0.09 0.00 -1.58 0.00 0.00 42.46 36.74 2k3f s ILE 53 CO -0.02 -0.87 1.00 -0.76 -1.23 0.00 0.00 174.94 173.06 2k3f s LEU 54 N 10.41 4.61 -0.59 2.97 1.43 0.36 -4.74 118.68 133.13 2k3f s LEU 54 Ca 0.72 2.08 -0.28 0.00 -1.03 0.00 0.00 54.13 55.62 2k3f s LEU 54 Cb -0.08 -3.62 0.02 0.00 0.03 0.00 0.00 46.19 42.55 2k3f s LEU 54 CO 0.01 0.04 1.33 -2.84 0.23 0.00 0.00 176.35 175.12 2k3f s PRO 55 N -1.29 3.35 0.09 1.29 0.02 -1.26 -1.25 135.00 135.95 2k3f s PRO 55 Ca 0.42 0.31 0.00 0.00 0.02 0.00 0.00 61.00 61.75 2k3f s PRO 55 Cb -0.28 -4.10 -0.04 0.00 0.02 0.00 0.00 34.50 30.10 2k3f s PRO 55 CO 0.36 -1.89 0.25 0.54 -0.33 0.00 0.00 177.00 175.93 2k3f s VAL 56 N 5.68 5.35 -0.07 3.83 0.11 0.93 -0.81 120.40 135.42 2k3f s VAL 56 Ca 0.47 -0.42 -0.01 0.00 -2.93 0.00 0.00 61.98 59.09 2k3f s VAL 56 Cb -0.09 -3.66 0.03 0.00 -1.53 0.00 0.00 36.38 31.13 2k3f s VAL 56 CO 0.24 0.07 0.00 -0.69 -3.33 0.00 0.00 175.10 171.39 2k3f s VAL 57 N -1.59 0.37 -0.10 2.04 1.01 -0.47 -2.10 120.40 119.57 2k3f s VAL 57 Ca 0.35 0.12 -0.01 0.00 0.00 0.00 0.00 61.98 62.44 2k3f s VAL 57 Cb -0.12 -0.54 -0.03 0.00 0.00 0.00 0.00 36.38 35.69 2k3f s VAL 57 CO 0.28 0.25 -0.04 -0.63 0.00 0.00 0.00 175.10 174.96 2k3f s ILE 58 N 1.97 3.97 -0.39 2.22 1.01 -0.67 -0.43 121.20 128.89 2k3f s ILE 58 Ca 0.05 -0.36 0.03 0.00 0.00 0.00 0.00 60.65 60.36 2k3f s ILE 58 Cb -0.12 -2.67 0.11 0.00 0.01 0.00 0.00 42.46 39.79 2k3f s ILE 58 CO -0.05 0.58 0.13 -0.89 0.00 0.00 0.00 174.94 174.70 2k3f s THR 59 N -0.55 2.02 0.08 2.92 2.01 0.31 -0.05 115.64 122.38 2k3f s THR 59 Ca 0.09 -2.44 -0.24 0.00 0.31 0.00 0.00 61.69 59.41 2k3f s THR 59 Cb -0.12 -2.47 -0.06 0.00 0.01 0.00 0.00 72.50 69.86 2k3f s THR 59 CO 0.02 -0.69 0.72 0.54 -0.69 0.00 0.00 174.62 174.52 2k3f s VAL 60 N 0.68 4.63 0.56 3.82 0.11 -0.82 -2.31 120.40 127.07 2k3f s VAL 60 Ca 0.13 1.54 0.09 0.00 -2.93 0.00 0.00 61.98 60.82 2k3f s VAL 60 Cb -0.21 -4.07 0.08 0.00 -1.53 0.00 0.00 36.38 30.65 2k3f s VAL 60 CO -0.08 0.45 0.75 -0.31 -3.33 0.00 0.00 175.10 172.59 2k3f s TYR 61 N -0.60 1.49 0.46 1.54 2.02 0.39 0.88 117.35 123.52 2k3f s TYR 61 Ca 0.35 -0.72 0.23 0.00 -0.37 0.00 0.00 57.07 56.57 2k3f s TYR 61 Cb -0.21 -2.20 1.24 0.00 -0.40 0.00 0.00 41.96 40.39 2k3f s TYR 61 CO 0.23 -1.07 1.84 0.93 -1.57 0.00 0.00 175.55 175.90 2k3f h GLU 62 N 0.24 0.25 0.00 -0.62 5.08 -1.08 -1.40 114.58 117.06 2k3f h GLU 62 Ca -0.31 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.04 2k3f h GLU 62 Cb 1.29 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.48 2k3f h GLU 62 CO 0.42 0.17 0.00 -0.25 -1.00 0.00 0.00 179.01 178.35 2k3f n ASP 63 N -4.45 0.00 0.00 1.42 8.00 -1.26 -4.79 116.55 115.47 2k3f n ASP 63 Ca 0.21 -0.02 0.00 0.00 0.71 0.00 0.00 54.79 55.69 2k3f n ASP 63 Cb 0.87 -0.33 0.00 0.00 -0.02 0.00 0.00 41.12 41.64 2k3f n ASP 63 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 2k3f n LYS 64 N -1.33 0.00 -1.42 -1.24 4.76 -0.53 -5.04 118.16 113.36 2k3f n LYS 64 Ca 0.13 0.00 -0.30 0.00 -2.87 0.00 0.00 58.31 55.27 2k3f n LYS 64 Cb 0.26 -2.29 0.20 0.00 -1.84 0.00 0.00 35.03 31.36 2k3f n LYS 64 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 2k3f s SER 65 N -2.45 2.16 0.13 4.39 0.15 -1.25 -4.43 113.70 112.41 2k3f s SER 65 Ca 0.00 0.63 -0.21 0.00 0.70 0.00 0.00 55.95 57.07 2k3f s SER 65 Cb 0.00 -0.91 0.07 0.00 -1.71 0.00 0.00 66.02 63.47 2k3f s SER 65 CO 0.00 -3.35 0.97 2.22 1.20 0.00 0.00 173.24 174.28 2k3f n PHE 66 N -4.24 -1.12 -3.90 3.44 -1.74 -1.26 -0.46 117.46 108.17 2k3f n PHE 66 Ca 0.12 -1.06 -0.08 0.00 -0.56 0.00 0.00 57.45 55.87 2k3f n PHE 66 Cb 0.59 0.51 -0.03 0.00 1.52 0.00 0.00 39.48 42.08 2k3f n PHE 66 CO 0.00 0.00 0.00 0.95 -0.56 0.00 0.00 176.76 177.15 2k3f s THR 67 N -2.09 0.00 0.04 1.97 -4.23 -0.98 -4.94 115.64 105.41 2k3f s THR 67 Ca 0.22 -1.12 -0.27 0.00 -1.18 0.00 0.00 61.69 59.34 2k3f s THR 67 Cb -0.02 -2.09 0.09 0.00 1.34 0.00 0.00 72.50 71.82 2k3f s THR 67 CO 0.04 0.00 0.75 0.72 -0.54 0.00 0.00 174.62 175.59 2k3f s PHE 68 N -3.90 -0.47 0.35 3.99 -0.71 -1.26 -0.53 117.98 115.45 2k3f s PHE 68 Ca 0.14 0.43 0.07 0.00 -1.04 0.00 0.00 56.93 56.54 2k3f s PHE 68 Cb -0.04 0.52 -0.07 0.00 -1.21 0.00 0.00 43.02 42.22 2k3f s PHE 68 CO 0.08 -0.66 -0.02 0.96 -1.34 0.00 0.00 175.22 174.24 2k3f s ILE 69 N -2.90 1.82 -0.10 -4.49 -4.36 0.43 -4.93 121.20 106.68 2k3f s ILE 69 Ca 0.00 -2.07 -0.02 0.00 -0.26 0.00 0.00 60.65 58.30 2k3f s ILE 69 Cb -0.01 -2.77 0.04 0.00 1.25 0.00 0.00 42.46 40.97 2k3f s ILE 69 CO -0.07 -0.11 0.01 -0.63 0.24 0.00 0.00 174.94 174.38 2k3f s ILE 70 N -2.87 0.40 -0.74 8.37 -1.09 -1.26 -1.36 121.20 122.65 2k3f s ILE 70 Ca 0.34 -0.03 -0.26 0.00 -2.23 0.00 0.00 60.65 58.46 2k3f s ILE 70 Cb 0.07 -0.64 0.01 0.00 -1.58 0.00 0.00 42.46 40.31 2k3f s ILE 70 CO 0.16 0.15 1.57 -0.54 -1.23 0.00 0.00 174.94 175.04 2k3f s LYS 71 N 1.95 2.98 -0.75 2.79 -0.14 0.01 -4.90 119.74 121.68 2k3f s LYS 71 Ca 0.04 -0.04 -0.26 0.00 -1.36 0.00 0.00 55.97 54.34 2k3f s LYS 71 Cb -0.13 -4.47 -0.15 0.00 -1.68 0.00 0.00 37.83 31.39 2k3f s LYS 71 CO -0.06 -2.48 2.49 0.25 -0.76 0.00 0.00 175.35 174.79 2k3f n THR 72 N 6.87 -0.04 -2.13 2.17 -2.24 -1.26 -4.54 114.28 113.12 2k3f n THR 72 Ca 0.16 -0.46 -0.41 0.00 -2.27 0.00 0.00 64.05 61.07 2k3f n THR 72 Cb 0.50 -1.67 -0.02 0.00 -2.10 0.00 0.00 70.33 67.04 2k3f n THR 72 CO 0.00 0.00 0.00 -2.16 -0.57 0.00 0.00 175.07 172.34 2k3f s PRO 73 N 8.50 4.35 -0.85 -0.78 0.04 -1.26 -4.73 135.00 140.28 2k3f s PRO 73 Ca 1.14 2.18 -0.14 0.00 0.04 0.00 0.00 61.00 64.21 2k3f s PRO 73 Cb -0.61 -3.12 -0.24 0.00 0.04 0.00 0.00 34.50 30.58 2k3f s PRO 73 CO 0.35 -0.24 2.13 -2.30 0.04 0.00 0.00 177.00 176.97 2k3f n PRO 74 N 1.68 0.18 0.00 0.56 -0.02 -1.26 -3.66 135.00 132.48 2k3f n PRO 74 Ca 0.03 -0.36 0.00 0.00 -2.02 0.00 0.00 63.50 61.15 2k3f n PRO 74 Cb 0.42 -2.00 0.00 0.00 -0.02 0.00 0.00 33.50 31.90 2k3f n PRO 74 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2k3f n ALA 75 N 10.33 0.00 -0.37 3.55 0.00 -1.26 -4.79 120.51 127.97 2k3f n ALA 75 Ca 0.54 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.98 2k3f n ALA 75 Cb 0.28 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.73 2k3f n ALA 75 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 2k3f n SER 76 N 1.16 0.00 0.31 0.00 3.41 -1.24 0.21 113.62 117.47 2k3f n SER 76 Ca 0.00 0.81 0.19 0.00 -0.26 0.00 0.00 58.87 59.61 2k3f n SER 76 Cb 0.00 -0.31 1.02 0.00 -0.26 0.00 0.00 64.21 64.66 2k3f n SER 76 CO 0.00 0.00 0.00 -0.26 -0.16 0.00 0.00 175.04 174.62 2k3f h PHE 77 N 0.00 0.00 0.00 7.33 0.04 -1.87 -0.62 116.94 121.82 2k3f h PHE 77 Ca 0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 2k3f h PHE 77 Cb 0.00 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.15 2k3f h PHE 77 CO -0.56 0.02 -1.23 1.28 -0.60 0.00 0.00 178.31 177.22 2k3f n LEU 78 N -3.33 0.69 0.14 1.54 4.32 -0.61 -2.96 117.00 116.79 2k3f n LEU 78 Ca -0.02 -0.36 0.02 0.00 -0.02 0.00 0.00 56.01 55.62 2k3f n LEU 78 Cb 0.13 0.00 0.11 0.00 -1.62 0.00 0.00 43.42 42.04 2k3f n LEU 78 CO 0.24 0.17 0.49 -0.07 -1.22 0.00 0.00 177.39 177.00 2k3f h LEU 79 N 0.00 0.00 -1.14 2.23 3.38 0.86 -2.39 115.31 118.25 2k3f h LEU 79 Ca 0.00 0.00 0.01 0.00 0.09 0.00 0.00 57.88 57.98 2k3f h LEU 79 Cb 0.61 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.31 2k3f h LEU 79 CO 0.00 0.55 0.58 0.11 0.09 0.00 0.00 178.44 179.77 2k3f h LYS 80 N 0.00 1.15 -0.40 1.13 1.79 -1.15 0.31 116.57 119.40 2k3f h LYS 80 Ca -0.01 -0.07 -0.03 0.00 -2.18 0.00 0.00 60.65 58.36 2k3f h LYS 80 Cb 1.27 -0.26 -0.02 0.00 -1.58 0.00 0.00 32.23 31.65 2k3f h LYS 80 CO 0.07 0.76 0.11 0.87 -1.08 0.00 0.00 179.45 180.18 2k3f h LYS 81 N 1.18 0.62 0.27 3.15 1.79 -1.36 -3.36 116.57 118.86 2k3f h LYS 81 Ca 0.33 -0.14 -0.01 0.00 -2.18 0.00 0.00 60.65 58.64 2k3f h LYS 81 Cb -0.11 -0.09 0.00 0.00 -1.58 0.00 0.00 32.23 30.45 2k3f h LYS 81 CO -0.08 0.64 -0.13 0.00 -1.08 0.00 0.00 179.45 178.80 2k3f h ALA 82 N 0.96 -0.36 -2.72 3.86 0.00 -1.19 -3.44 119.26 116.36 2k3f h ALA 82 Ca 0.13 -0.19 -0.51 0.00 0.00 0.00 0.00 54.91 54.34 2k3f h ALA 82 Cb 0.28 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.21 2k3f h ALA 82 CO -0.00 -0.41 0.44 0.00 0.00 0.00 0.00 179.25 179.28 2k3f s ALA 83 N -3.95 3.37 -0.69 0.00 0.00 0.11 -4.80 121.76 115.79 2k3f s ALA 83 Ca -0.11 0.79 0.01 0.00 0.00 0.00 0.00 51.96 52.65 2k3f s ALA 83 Cb 0.01 -3.31 0.08 0.00 0.00 0.00 0.00 23.12 19.90 2k3f s ALA 83 CO 0.41 -0.10 0.75 0.41 0.00 0.00 0.00 175.76 177.24 2k3f n GLY 84 N 1.66 1.81 3.57 0.00 0.00 -1.26 -4.56 105.19 106.41 2k3f n GLY 84 Ca 0.00 -0.10 -0.40 0.00 0.00 0.00 0.00 46.02 45.53 2k3f n GLY 84 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 2k3f s ILE 85 N -0.96 3.36 -2.00 -0.61 -4.36 -1.26 -4.81 121.20 110.56 2k3f s ILE 85 Ca 0.06 0.29 0.13 0.00 -0.26 0.00 0.00 60.65 60.87 2k3f s ILE 85 Cb 0.05 -3.73 0.38 0.00 1.25 0.00 0.00 42.46 40.40 2k3f s ILE 85 CO 0.02 -0.63 1.33 1.21 0.24 0.00 0.00 174.94 177.10 2k3f n GLU 86 N 8.88 0.75 0.10 0.37 4.07 -1.26 -4.51 120.64 129.04 2k3f n GLU 86 Ca 0.23 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.33 2k3f n GLU 86 Cb 0.50 -1.28 0.00 0.00 -0.06 0.00 0.00 31.44 30.61 2k3f n GLU 86 CO 0.00 0.00 0.00 1.17 -0.06 0.00 0.00 177.13 178.24 2k3f n LYS 87 N -0.78 0.00 0.00 5.31 4.81 -1.26 -5.13 118.16 121.11 2k3f n LYS 87 Ca 0.10 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.54 2k3f n LYS 87 Cb 0.05 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.10 2k3f n LYS 87 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 2k3f n GLY 88 N -1.20 1.11 0.00 3.14 0.00 -1.26 -4.89 105.19 102.09 2k3f n GLY 88 Ca 0.00 -0.79 0.00 0.00 0.00 0.00 0.00 46.02 45.23 2k3f n GLY 88 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2k3f n SER 89 N 2.46 0.00 0.00 1.61 7.64 -1.26 -5.02 113.62 119.05 2k3f n SER 89 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 2k3f n SER 89 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 2k3f n SER 89 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 2k3f n SER 90 N 0.00 0.00 0.16 6.43 7.64 -1.26 -5.05 113.62 121.54 2k3f n SER 90 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 2k3f n SER 90 Cb 0.00 0.14 0.00 0.00 -1.01 0.00 0.00 64.21 63.34 2k3f n SER 90 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 2k3f n GLU 91 N -1.67 0.00 -3.25 1.43 1.02 -1.26 -4.85 120.64 112.07 2k3f n GLU 91 Ca 0.00 0.00 -0.44 0.00 -0.02 0.00 0.00 57.16 56.70 2k3f n GLU 91 Cb 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 31.44 31.35 2k3f n GLU 91 CO 0.00 0.00 0.00 -1.25 1.18 0.00 0.00 177.13 177.06 2k3f s PRO 92 N -2.00 3.08 0.00 3.49 0.04 -1.26 -2.95 135.00 135.40 2k3f s PRO 92 Ca 0.00 -0.99 0.00 0.00 0.04 0.00 0.00 61.00 60.05 2k3f s PRO 92 Cb 0.00 -4.09 0.00 0.00 0.04 0.00 0.00 34.50 30.45 2k3f s PRO 92 CO 0.00 -1.11 0.00 1.17 0.04 0.00 0.00 177.00 177.10 2k3f n LYS 93 N 5.82 0.00 0.02 4.56 0.00 -1.26 -4.98 118.16 122.31 2k3f n LYS 93 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.23 2k3f n LYS 93 Cb 0.45 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.48 2k3f n LYS 93 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.40 175.27 2k3f n ARG 94 N 0.00 0.00 -0.15 1.64 0.63 -1.26 -4.92 116.66 112.60 2k3f n ARG 94 Ca 0.00 0.00 0.05 0.00 -0.92 0.00 0.00 57.85 56.98 2k3f n ARG 94 Cb 0.00 0.00 0.13 0.00 0.45 0.00 0.00 32.46 33.04 2k3f n ARG 94 CO 0.00 0.00 0.00 1.63 -2.51 0.00 0.00 177.63 176.75 2k3f n LYS 95 N -2.99 1.68 -1.24 -0.14 5.02 -1.26 -4.96 118.16 114.27 2k3f n LYS 95 Ca 0.00 -1.04 0.00 0.00 -2.02 0.00 0.00 58.31 55.25 2k3f n LYS 95 Cb 0.00 -1.24 0.00 0.00 -0.02 0.00 0.00 35.03 33.77 2k3f n LYS 95 CO 0.00 0.00 0.00 -0.89 -0.52 0.00 0.00 177.40 175.99 2k3f n ILE 96 N 0.34 -6.55 -2.31 -0.18 5.41 -1.26 -4.85 119.36 109.97 2k3f n ILE 96 Ca 0.10 1.32 -0.34 0.00 1.00 0.00 0.00 62.75 64.83 2k3f n ILE 96 Cb 0.25 -3.65 -0.04 0.00 -0.71 0.00 0.00 39.64 35.49 2k3f n ILE 96 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 2k3f s VAL 97 N -0.21 3.71 0.00 1.39 0.11 0.13 -4.85 120.40 120.68 2k3f s VAL 97 Ca 0.00 -0.73 0.00 0.00 -2.93 0.00 0.00 61.98 58.32 2k3f s VAL 97 Cb 0.00 -4.60 0.00 0.00 -1.53 0.00 0.00 36.38 30.25 2k3f s VAL 97 CO 0.00 -1.45 0.00 0.61 -3.33 0.00 0.00 175.10 170.93 2k3f n GLY 98 N 6.62 0.04 3.82 6.54 0.00 -1.26 -4.14 105.19 116.80 2k3f n GLY 98 Ca 0.39 -0.07 -0.08 0.00 0.00 0.00 0.00 46.02 46.25 2k3f n GLY 98 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2k3f s LYS 99 N 0.00 2.12 0.00 1.61 0.00 -1.26 -2.10 119.74 120.11 2k3f s LYS 99 Ca 0.00 -1.35 0.00 0.00 0.00 0.00 0.00 55.97 54.62 2k3f s LYS 99 Cb 0.00 0.60 0.00 0.00 0.00 0.00 0.00 37.83 38.43 2k3f s LYS 99 CO 0.00 -0.99 0.00 1.33 0.00 0.00 0.00 175.35 175.69 2k3f n VAL 100 N -0.54 0.00 -3.76 1.79 0.24 -0.82 -4.52 118.33 110.72 2k3f n VAL 100 Ca -0.08 0.00 -0.35 0.00 -2.04 0.00 0.00 64.34 61.87 2k3f n VAL 100 Cb 0.60 0.00 -0.05 0.00 -1.47 0.00 0.00 33.84 32.91 2k3f n VAL 100 CO 0.00 0.00 0.00 0.42 -2.14 0.00 0.00 176.83 175.11 2k3f s THR 101 N -2.99 5.31 0.31 3.34 -4.23 -1.26 0.65 115.64 116.77 2k3f s THR 101 Ca 0.00 0.24 0.08 0.00 -1.18 0.00 0.00 61.69 60.83 2k3f s THR 101 Cb 0.00 -3.55 0.30 0.00 1.34 0.00 0.00 72.50 70.59 2k3f s THR 101 CO 0.00 0.43 1.71 0.03 -0.54 0.00 0.00 174.62 176.25 2k3f h ARG 102 N 4.24 0.46 -0.74 3.99 2.47 -1.85 -0.21 114.38 122.74 2k3f h ARG 102 Ca -0.51 -0.03 0.07 0.00 -1.26 0.00 0.00 59.98 58.26 2k3f h ARG 102 Cb 1.21 -0.10 -0.06 0.00 -1.65 0.00 0.00 29.97 29.36 2k3f h ARG 102 CO 0.64 0.31 0.42 -0.22 0.56 0.00 0.00 179.97 181.67 2k3f h LYS 103 N 0.48 0.72 -0.06 0.04 1.63 -1.94 0.10 116.57 117.54 2k3f h LYS 103 Ca 0.62 -0.04 0.02 0.00 -0.85 0.00 0.00 60.65 60.39 2k3f h LYS 103 Cb 1.20 -0.16 -0.02 0.00 -0.60 0.00 0.00 32.23 32.65 2k3f h LYS 103 CO -0.51 0.47 -0.07 0.37 -3.45 0.00 0.00 179.45 176.26 2k3f h GLN 104 N 0.74 -0.09 -0.79 1.90 -0.00 -1.48 -1.43 115.11 113.96 2k3f h GLN 104 Ca 0.34 0.01 0.16 0.00 -0.00 0.00 0.00 58.65 59.16 2k3f h GLN 104 Cb 0.26 0.02 -0.15 0.00 0.00 0.00 0.00 27.48 27.61 2k3f h GLN 104 CO -0.21 -0.06 -0.18 0.82 0.00 0.00 0.00 178.83 179.20 2k3f h ILE 105 N -0.09 0.21 -0.06 2.39 1.08 -0.28 -0.81 117.51 119.95 2k3f h ILE 105 Ca 0.05 -0.00 0.04 0.00 -0.39 0.00 0.00 64.86 64.55 2k3f h ILE 105 Cb 0.16 0.21 -0.06 0.00 -3.07 0.00 0.00 36.82 34.05 2k3f h ILE 105 CO -0.11 0.00 -0.42 -0.08 -0.69 0.00 0.00 178.15 176.85 2k3f h GLU 106 N 0.01 -0.51 0.09 2.37 4.81 -0.05 0.59 114.58 121.89 2k3f h GLU 106 Ca 0.39 0.04 0.02 0.00 -0.13 0.00 0.00 59.36 59.67 2k3f h GLU 106 Cb 0.60 0.12 -0.05 0.00 0.63 0.00 0.00 28.75 30.05 2k3f h GLU 106 CO -0.81 -0.34 -0.47 0.93 -0.73 0.00 0.00 179.01 177.59 2k3f h GLU 107 N -0.53 -0.66 -0.52 1.92 4.39 -0.33 0.56 114.58 119.41 2k3f h GLU 107 Ca 0.06 0.05 0.10 0.00 0.34 0.00 0.00 59.36 59.91 2k3f h GLU 107 Cb 0.64 0.15 -0.10 0.00 -0.10 0.00 0.00 28.75 29.33 2k3f h GLU 107 CO -0.35 -0.44 -0.21 0.82 -1.16 0.00 0.00 179.01 177.67 2k3f h ILE 108 N -0.69 0.35 -0.85 3.13 1.08 -1.02 0.14 117.51 119.66 2k3f h ILE 108 Ca 0.02 0.00 0.15 0.00 -0.39 0.00 0.00 64.86 64.64 2k3f h ILE 108 Cb 0.72 0.35 -0.10 0.00 -3.07 0.00 0.00 36.82 34.72 2k3f h ILE 108 CO -0.28 0.00 0.43 0.00 -0.69 0.00 0.00 178.15 177.60 2k3f h ALA 109 N 1.28 1.28 0.15 1.87 0.00 0.15 -1.40 119.26 122.60 2k3f h ALA 109 Ca 0.24 0.09 -0.01 0.00 0.00 0.00 0.00 54.91 55.23 2k3f h ALA 109 Cb 0.47 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.26 2k3f h ALA 109 CO -0.58 -0.11 -0.07 0.87 0.00 0.00 0.00 179.25 179.36 2k3f h LYS 110 N 0.60 -0.20 -0.32 0.00 1.57 0.18 0.65 116.57 119.04 2k3f h LYS 110 Ca 0.47 0.01 0.09 0.00 -1.87 0.00 0.00 60.65 59.35 2k3f h LYS 110 Cb 0.68 0.05 -0.01 0.00 0.08 0.00 0.00 32.23 33.02 2k3f h LYS 110 CO -0.38 0.17 0.50 1.15 -0.57 0.00 0.00 179.45 180.32 2k3f h THR 111 N -0.62 0.22 0.00 -0.16 2.02 -0.53 -2.29 112.91 111.55 2k3f h THR 111 Ca -0.02 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.16 2k3f h THR 111 Cb 0.46 0.57 0.00 0.00 -1.74 0.00 0.00 68.15 67.45 2k3f h THR 111 CO 0.03 0.00 0.00 0.29 0.37 0.00 0.00 175.52 176.21 2k3f n LYS 112 N -3.38 -0.45 -0.31 6.66 5.02 -0.55 -4.74 118.16 120.41 2k3f n LYS 112 Ca 0.06 -0.55 0.20 0.00 -2.02 0.00 0.00 58.31 56.00 2k3f n LYS 112 Cb 0.64 -0.93 0.47 0.00 -0.02 0.00 0.00 35.03 35.18 2k3f n LYS 112 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2k3f h MET 113 N 0.00 0.46 0.00 1.97 -0.00 0.91 0.47 114.93 118.74 2k3f h MET 113 Ca 0.00 -0.03 -0.10 0.00 -0.00 0.00 0.00 59.70 59.57 2k3f h MET 113 Cb 0.13 -0.10 -0.01 0.00 -0.00 0.00 0.00 31.60 31.61 2k3f h MET 113 CO 0.00 0.31 -0.47 -1.00 -0.00 0.00 0.00 176.91 175.75 2k3f h PRO 114 N 0.47 0.00 0.07 -0.10 0.13 -1.85 -1.85 132.00 128.88 2k3f h PRO 114 Ca 0.56 0.00 -0.25 0.00 -0.87 0.00 0.00 66.00 65.45 2k3f h PRO 114 Cb 1.29 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.41 2k3f h PRO 114 CO -0.29 0.47 -1.29 0.22 -0.23 0.00 0.00 178.00 176.88 2k3f h ASP 115 N 0.00 0.22 0.03 1.44 1.82 -1.25 -3.31 116.42 115.36 2k3f h ASP 115 Ca -0.00 -0.76 0.00 0.00 -0.39 0.00 0.00 57.03 55.87 2k3f h ASP 115 Cb 0.84 -0.07 0.00 0.00 0.68 0.00 0.00 39.33 40.78 2k3f h ASP 115 CO 0.06 1.54 0.00 0.18 -1.61 0.00 0.00 179.24 179.42 2k3f n LEU 116 N -4.11 0.00 -3.47 2.28 4.32 0.14 -4.80 117.00 111.36 2k3f n LEU 116 Ca -0.27 0.06 -0.18 0.00 -0.02 0.00 0.00 56.01 55.60 2k3f n LEU 116 Cb 0.80 -0.06 0.08 0.00 -1.62 0.00 0.00 43.42 42.63 2k3f n LEU 116 CO 0.33 -0.04 0.08 0.59 -1.22 0.00 0.00 177.39 177.13 2k3f n ASN 117 N -1.06 -2.07 0.00 -1.43 3.02 -1.21 -4.95 115.26 107.57 2k3f n ASN 117 Ca 0.06 -0.66 0.00 0.00 -0.03 0.00 0.00 54.58 53.95 2k3f n ASN 117 Cb 0.03 -4.95 0.00 0.00 -0.61 0.00 0.00 39.78 34.25 2k3f n ASN 117 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2k3f n ALA 118 N -4.12 -0.18 0.00 5.41 0.00 -0.70 -4.93 120.51 115.99 2k3f n ALA 118 Ca -0.28 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.16 2k3f n ALA 118 Cb 0.67 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.12 2k3f n ALA 118 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 2k3f n ASN 119 N -1.28 0.00 -3.71 0.00 2.85 -1.26 -4.74 115.26 107.12 2k3f n ASN 119 Ca 0.00 0.00 -0.12 0.00 -0.11 0.00 0.00 54.58 54.35 2k3f n ASN 119 Cb 0.00 0.00 -0.11 0.00 1.24 0.00 0.00 39.78 40.91 2k3f n ASN 119 CO 0.00 0.00 0.00 -0.55 -2.11 0.00 0.00 177.26 174.60 2k3f s SER 120 N 0.00 -0.48 0.41 1.20 0.15 -1.26 -5.07 113.70 108.66 2k3f s SER 120 Ca 0.00 0.86 0.16 0.00 0.70 0.00 0.00 55.95 57.67 2k3f s SER 120 Cb 0.00 0.79 1.04 0.00 -1.71 0.00 0.00 66.02 66.14 2k3f s SER 120 CO 0.00 -0.17 1.88 0.25 1.20 0.00 0.00 173.24 176.39 2k3f h LEU 121 N 6.48 0.44 -1.62 3.45 7.12 -1.95 0.21 115.31 129.43 2k3f h LEU 121 Ca -0.33 0.04 0.22 0.00 0.13 0.00 0.00 57.88 57.94 2k3f h LEU 121 Cb 1.18 -0.05 -0.06 0.00 -0.53 0.00 0.00 40.66 41.20 2k3f h LEU 121 CO 0.28 0.20 0.61 -0.33 -0.13 0.00 0.00 178.44 179.07 2k3f h GLU 122 N 0.45 0.29 -0.09 1.25 3.07 -1.97 0.22 114.58 117.80 2k3f h GLU 122 Ca 0.44 -0.02 -0.04 0.00 -0.50 0.00 0.00 59.36 59.24 2k3f h GLU 122 Cb 1.01 -0.06 -0.00 0.00 -0.84 0.00 0.00 28.75 28.86 2k3f h GLU 122 CO -0.16 0.19 -0.12 0.00 -1.40 0.00 0.00 179.01 177.52 2k3f h ALA 123 N 1.60 0.14 -0.96 3.43 0.00 -0.89 -2.87 119.26 119.71 2k3f h ALA 123 Ca 0.47 -0.32 0.12 0.00 0.00 0.00 0.00 54.91 55.18 2k3f h ALA 123 Cb 1.34 -0.03 -0.08 0.00 0.00 0.00 0.00 17.79 19.03 2k3f h ALA 123 CO -0.14 -0.00 0.61 0.00 0.00 0.00 0.00 179.25 179.72 2k3f h ALA 124 N 0.55 1.60 -0.93 0.00 0.00 -0.91 -1.78 119.26 117.79 2k3f h ALA 124 Ca 0.01 0.01 0.12 0.00 0.00 0.00 0.00 54.91 55.05 2k3f h ALA 124 Cb 0.66 -0.20 -0.07 0.00 0.00 0.00 0.00 17.79 18.18 2k3f h ALA 124 CO 0.03 0.17 0.59 0.52 0.00 0.00 0.00 179.25 180.56 2k3f h MET 125 N 0.92 0.84 -0.22 0.00 2.86 -0.46 -1.48 114.93 117.40 2k3f h MET 125 Ca 0.47 -0.05 -0.01 0.00 -2.06 0.00 0.00 59.70 58.05 2k3f h MET 125 Cb 0.50 -0.19 -0.01 0.00 0.06 0.00 0.00 31.60 31.96 2k3f h MET 125 CO -0.23 0.55 0.11 0.87 1.06 0.00 0.00 176.91 179.27 2k3f h LYS 126 N 0.86 0.31 0.06 1.72 1.79 -1.15 0.21 116.57 120.37 2k3f h LYS 126 Ca 0.45 -0.04 0.01 0.00 -2.18 0.00 0.00 60.65 58.89 2k3f h LYS 126 Cb 0.53 -0.06 -0.03 0.00 -1.58 0.00 0.00 32.23 31.09 2k3f h LYS 126 CO -0.21 0.32 -0.31 0.82 -1.08 0.00 0.00 179.45 178.98 2k3f h ILE 127 N 0.23 0.00 0.28 1.86 2.04 -1.21 0.25 117.51 120.95 2k3f h ILE 127 Ca 0.07 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.94 2k3f h ILE 127 Cb 0.11 0.00 -0.03 0.00 -0.74 0.00 0.00 36.82 36.15 2k3f h ILE 127 CO -0.01 0.00 -0.50 0.40 0.00 0.00 0.00 178.15 178.04 2k3f h ILE 128 N -0.43 0.00 -0.80 -0.67 1.08 -1.14 0.94 117.51 116.50 2k3f h ILE 128 Ca -0.00 0.00 0.15 0.00 -0.39 0.00 0.00 64.86 64.61 2k3f h ILE 128 Cb 0.44 0.00 -0.09 0.00 -3.07 0.00 0.00 36.82 34.09 2k3f h ILE 128 CO -0.17 0.00 0.37 -0.08 -0.69 0.00 0.00 178.15 177.57 2k3f h GLU 129 N -0.83 0.51 -0.07 2.37 4.57 -0.62 0.18 114.58 120.69 2k3f h GLU 129 Ca -0.03 -0.03 -0.11 0.00 -1.18 0.00 0.00 59.36 58.01 2k3f h GLU 129 Cb 0.78 -0.12 0.01 0.00 -0.16 0.00 0.00 28.75 29.26 2k3f h GLU 129 CO -0.18 0.34 -0.38 0.78 -1.18 0.00 0.00 179.01 178.39 2k3f h GLY 130 N 0.53 0.42 0.06 1.92 0.00 0.49 0.29 103.07 106.77 2k3f h GLY 130 Ca 0.44 -0.60 0.04 0.00 0.00 0.00 0.00 47.33 47.21 2k3f h GLY 130 CO -0.39 0.53 -0.41 -0.84 0.00 0.00 0.00 176.54 175.44 2k3f h THR 131 N -0.10 0.16 -0.13 4.70 2.02 0.13 0.37 112.91 120.05 2k3f h THR 131 Ca -0.03 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.19 2k3f h THR 131 Cb 1.04 0.16 -0.07 0.00 -1.74 0.00 0.00 68.15 67.54 2k3f h THR 131 CO 0.08 0.00 -0.43 0.00 0.37 0.00 0.00 175.52 175.54 2k3f h ALA 132 N 0.11 -0.61 -0.38 6.16 0.00 -0.61 -0.18 119.26 123.75 2k3f h ALA 132 Ca 0.07 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 55.02 2k3f h ALA 132 Cb 0.62 0.80 -0.08 0.00 0.00 0.00 0.00 17.79 19.13 2k3f h ALA 132 CO -0.38 -0.94 -0.52 0.87 0.00 0.00 0.00 179.25 178.29 2k3f h LYS 133 N -0.50 -0.38 0.00 0.00 1.57 -0.59 0.45 116.57 117.12 2k3f h LYS 133 Ca 0.07 0.03 -0.03 0.00 -1.87 0.00 0.00 60.65 58.85 2k3f h LYS 133 Cb 0.63 0.09 -0.00 0.00 0.08 0.00 0.00 32.23 33.02 2k3f h LYS 133 CO -0.40 -0.26 -0.15 0.66 -0.57 0.00 0.00 179.45 178.74 2k3f h SER 134 N -0.40 0.00 0.26 0.86 4.64 -0.00 -2.28 113.55 116.62 2k3f h SER 134 Ca 0.09 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.41 2k3f h SER 134 Cb 0.60 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.69 2k3f h SER 134 CO -0.58 0.15 -0.08 1.15 -0.87 0.00 0.00 176.83 176.61 2k3f n MET 135 N -3.56 0.85 0.00 4.77 0.00 -0.10 -4.57 117.12 114.51 2k3f n MET 135 Ca -0.01 -0.28 0.00 0.00 0.00 0.00 0.00 57.70 57.41 2k3f n MET 135 Cb 0.29 -1.49 0.00 0.00 0.00 0.00 0.00 33.22 32.01 2k3f n MET 135 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 2k3f n GLY 136 N 1.22 0.48 3.72 3.17 0.00 -0.86 -4.35 105.19 108.57 2k3f n GLY 136 Ca 0.17 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.79 2k3f n GLY 136 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2k3f s ILE 137 N -2.00 5.07 0.46 -0.61 1.01 0.07 0.19 121.20 125.39 2k3f s ILE 137 Ca 0.00 1.36 -0.09 0.00 0.00 0.00 0.00 60.65 61.92 2k3f s ILE 137 Cb 0.00 -4.00 -0.05 0.00 0.01 0.00 0.00 42.46 38.41 2k3f s ILE 137 CO 0.00 0.26 0.81 -0.70 0.00 0.00 0.00 174.94 175.31 2k3f s GLU 138 N 0.79 3.69 -0.05 2.79 2.12 -0.89 -3.13 118.70 124.03 2k3f s GLU 138 Ca 0.36 0.44 0.06 0.00 0.36 0.00 0.00 54.97 56.18 2k3f s GLU 138 Cb -0.17 -2.34 -0.01 0.00 0.26 0.00 0.00 34.13 31.86 2k3f s GLU 138 CO 0.17 -0.16 -0.24 0.14 -0.54 0.00 0.00 175.26 174.63 2k3f s VAL 139 N -2.59 2.15 -0.44 3.70 -7.23 -1.26 -1.95 120.40 112.79 2k3f s VAL 139 Ca 0.51 -1.04 0.08 0.00 -1.81 0.00 0.00 61.98 59.71 2k3f s VAL 139 Cb -0.10 -1.78 0.25 0.00 0.56 0.00 0.00 36.38 35.31 2k3f s VAL 139 CO 0.38 0.57 0.56 1.33 -0.31 0.00 0.00 175.10 177.64 2k3f n VAL 140 N 2.83 -0.12 0.00 1.32 0.24 0.21 -4.90 118.33 117.90 2k3f n VAL 140 Ca -0.17 -4.24 0.00 0.00 -2.04 0.00 0.00 64.34 57.89 2k3f n VAL 140 Cb 0.52 -1.99 0.00 0.00 -1.47 0.00 0.00 33.84 30.90 2k3f n VAL 140 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02