#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wpk s LYS 2 N 0.00 1.14 -0.15 2.12 1.02 -1.26 -5.15 119.74 117.46 1wpk s LYS 2 Ca 0.00 -0.69 -0.15 0.00 0.02 0.00 0.00 55.97 55.14 1wpk s LYS 2 Cb 0.00 0.34 -0.04 0.00 -0.52 0.00 0.00 37.83 37.61 1wpk s LYS 2 CO 0.00 -0.53 0.36 -1.59 -0.92 0.00 0.00 175.35 172.67 1wpk s LYS 3 N -2.53 4.28 -0.37 1.68 -2.85 -1.26 -5.06 119.74 113.63 1wpk s LYS 3 Ca 0.18 0.21 -0.06 0.00 -1.00 0.00 0.00 55.97 55.31 1wpk s LYS 3 Cb -0.01 -3.44 0.07 0.00 -2.06 0.00 0.00 37.83 32.39 1wpk s LYS 3 CO 0.03 0.19 0.16 0.00 0.10 0.00 0.00 175.35 175.83 1wpk s ALA 4 N 0.59 3.11 -0.09 0.59 0.00 -1.26 -5.06 121.76 119.63 1wpk s ALA 4 Ca 0.20 -2.06 -0.25 0.00 0.00 0.00 0.00 51.96 49.84 1wpk s ALA 4 Cb -0.14 -2.36 0.06 0.00 0.00 0.00 0.00 23.12 20.68 1wpk s ALA 4 CO 0.06 -1.53 0.59 0.95 0.00 0.00 0.00 175.76 175.83 1wpk s THR 5 N 1.32 0.01 1.34 0.00 -4.23 -1.26 -4.46 115.64 108.37 1wpk s THR 5 Ca 0.01 -0.09 -0.22 0.00 -1.18 0.00 0.00 61.69 60.21 1wpk s THR 5 Cb -0.21 -0.89 0.35 0.00 1.34 0.00 0.00 72.50 73.09 1wpk s THR 5 CO 0.00 -0.05 0.79 0.00 -0.54 0.00 0.00 174.62 174.82 1wpk h LEU 7 N 0.00 0.00 -7.83 0.00 4.07 -2.02 -3.44 115.31 106.08 1wpk h LEU 7 Ca -0.36 0.00 0.03 0.00 0.08 0.00 0.00 57.88 57.63 1wpk h LEU 7 Cb 1.21 0.00 -0.07 0.00 1.08 0.00 0.00 40.66 42.88 1wpk h LEU 7 CO 0.21 0.02 0.15 0.28 -1.08 0.00 0.00 178.44 178.03 1wpk s THR 8 N -4.34 0.00 0.23 0.22 -1.32 -1.26 -5.04 115.64 104.14 1wpk s THR 8 Ca -0.04 -0.87 0.04 0.00 -1.21 0.00 0.00 61.69 59.61 1wpk s THR 8 Cb 0.14 -1.81 -0.04 0.00 -1.51 0.00 0.00 72.50 69.27 1wpk s THR 8 CO 0.51 -0.02 1.55 0.44 -2.21 0.00 0.00 174.62 174.89 1wpk h ASP 9 N 2.06 0.30 -0.23 8.08 5.19 -2.00 -3.08 116.42 126.74 1wpk h ASP 9 Ca -0.24 -0.17 -0.20 0.00 -0.62 0.00 0.00 57.03 55.81 1wpk h ASP 9 Cb 1.26 -0.09 0.00 0.00 0.18 0.00 0.00 39.33 40.69 1wpk h ASP 9 CO 0.29 0.83 -0.62 -0.78 -3.12 0.00 0.00 179.24 175.83 1wpk h ASP 10 N 0.19 0.95 -0.09 6.45 1.82 -1.98 -2.73 116.42 121.03 1wpk h ASP 10 Ca -0.01 -0.57 0.01 0.00 -0.39 0.00 0.00 57.03 56.07 1wpk h ASP 10 Cb 1.11 -0.28 -0.01 0.00 0.68 0.00 0.00 39.33 40.84 1wpk h ASP 10 CO 0.09 1.35 0.03 -0.61 -1.61 0.00 0.00 179.24 178.50 1wpk h GLN 11 N 0.59 0.08 -0.57 0.28 5.75 -1.96 -1.82 115.11 117.46 1wpk h GLN 11 Ca -0.01 -0.00 -0.03 0.00 -0.15 0.00 0.00 58.65 58.45 1wpk h GLN 11 Cb 1.24 -0.02 -0.03 0.00 1.07 0.00 0.00 27.48 29.75 1wpk h GLN 11 CO 0.13 0.05 0.24 0.07 -2.65 0.00 0.00 178.83 176.68 1wpk h ARG 12 N 0.08 0.85 0.00 1.69 0.11 -1.61 -1.54 114.38 113.96 1wpk h ARG 12 Ca 0.04 -0.15 -0.00 0.00 0.10 0.00 0.00 59.98 59.97 1wpk h ARG 12 Cb 0.01 -0.14 -0.00 0.00 1.11 0.00 0.00 29.97 30.95 1wpk h ARG 12 CO -0.03 0.72 -0.00 2.35 0.10 0.00 0.00 179.97 183.11 1wpk h TRP 13 N 0.78 0.00 0.07 4.08 -0.00 -1.23 -2.51 115.95 117.14 1wpk h TRP 13 Ca 0.19 0.00 -0.00 0.00 -0.00 0.00 0.00 58.89 59.08 1wpk h TRP 13 Cb 0.18 0.00 0.00 0.00 -0.00 0.00 0.00 29.16 29.34 1wpk h TRP 13 CO 0.01 0.00 -0.03 0.37 -0.00 0.00 0.00 178.44 178.78 1wpk h GLN 14 N 0.00 -0.09 -0.83 2.65 -0.00 -0.40 -1.16 115.11 115.27 1wpk h GLN 14 Ca -0.00 0.01 0.03 0.00 -0.00 0.00 0.00 58.65 58.68 1wpk h GLN 14 Cb 0.05 0.02 -0.05 0.00 0.00 0.00 0.00 27.48 27.51 1wpk h GLN 14 CO 0.00 0.25 0.55 0.77 0.00 0.00 0.00 178.83 180.40 1wpk h SER 15 N -0.43 0.91 -0.04 -0.69 0.02 -1.47 0.89 113.55 112.73 1wpk h SER 15 Ca -0.01 -0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 60.92 1wpk h SER 15 Cb 0.38 -0.22 -0.00 0.00 0.14 0.00 0.00 62.40 62.70 1wpk h SER 15 CO 0.02 0.64 0.01 0.58 -1.14 0.00 0.00 176.83 176.93 1wpk h VAL 16 N 1.06 1.21 -0.41 2.27 2.07 -1.46 -0.65 116.25 120.35 1wpk h VAL 16 Ca 0.32 -0.63 -0.13 0.00 0.82 0.00 0.00 66.70 67.08 1wpk h VAL 16 Cb -0.02 1.57 -0.01 0.00 -1.52 0.00 0.00 31.29 31.31 1wpk h VAL 16 CO -0.09 0.17 -0.26 -0.07 0.02 0.00 0.00 177.57 177.34 1wpk h LEU 17 N -0.18 0.94 -1.89 2.57 3.38 -0.80 -2.81 115.31 116.53 1wpk h LEU 17 Ca 0.01 -0.43 -0.01 0.00 0.09 0.00 0.00 57.88 57.55 1wpk h LEU 17 Cb 0.27 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.76 1wpk h LEU 17 CO 0.00 1.16 -0.04 0.00 0.09 0.00 0.00 178.44 179.65 1wpk h ALA 18 N 0.81 1.91 -3.94 1.53 0.00 0.86 -3.46 119.26 116.96 1wpk h ALA 18 Ca 0.08 -0.05 -0.36 0.00 0.00 0.00 0.00 54.91 54.59 1wpk h ALA 18 Cb 0.84 -0.01 0.05 0.00 0.00 0.00 0.00 17.79 18.67 1wpk h ALA 18 CO 0.07 0.07 -0.53 0.54 0.00 0.00 0.00 179.25 179.40 1wpk n ARG 19 N -4.48 -4.27 -1.66 0.00 1.74 -0.26 -4.89 116.66 102.85 1wpk n ARG 19 Ca -0.03 0.80 -0.42 0.00 -0.77 0.00 0.00 57.85 57.43 1wpk n ARG 19 Cb 0.13 -5.42 -0.03 0.00 -1.02 0.00 0.00 32.46 26.12 1wpk n ARG 19 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 1wpk s ASP 20 N -2.74 5.37 0.63 0.55 -1.08 -1.22 -4.82 116.67 113.36 1wpk s ASP 20 Ca 0.26 1.69 0.40 0.00 -0.52 0.00 0.00 52.55 54.38 1wpk s ASP 20 Cb -0.12 -2.51 2.13 0.00 -1.46 0.00 0.00 42.92 40.96 1wpk s ASP 20 CO 0.32 -2.06 2.28 -0.65 0.52 0.00 0.00 175.17 175.59 1wpk h PRO 21 N 15.38 0.00 -1.10 4.34 0.11 -1.94 -2.13 132.00 146.65 1wpk h PRO 21 Ca -0.38 0.00 -0.51 0.00 0.11 0.00 0.00 66.00 65.22 1wpk h PRO 21 Cb 1.23 0.00 -0.25 0.00 0.11 0.00 0.00 31.00 32.10 1wpk h PRO 21 CO 1.00 0.01 0.66 0.09 -0.21 0.00 0.00 178.00 179.55 1wpk n ASN 22 N -3.22 5.88 -1.57 -2.05 3.02 -1.26 -4.45 115.26 111.61 1wpk n ASN 22 Ca -0.02 -3.47 -0.01 0.00 -0.03 0.00 0.00 54.58 51.05 1wpk n ASN 22 Cb 0.12 -0.92 0.24 0.00 -0.61 0.00 0.00 39.78 38.62 1wpk n ASN 22 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1wpk n ALA 23 N -0.65 3.78 -1.55 5.41 0.00 -0.80 -4.90 120.51 121.81 1wpk n ALA 23 Ca 0.51 -1.51 -0.18 0.00 0.00 0.00 0.00 53.44 52.27 1wpk n ALA 23 Cb 0.96 -1.15 -0.09 0.00 0.00 0.00 0.00 19.45 19.17 1wpk n ALA 23 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1wpk n ASP 24 N 0.16 1.27 0.00 0.00 9.92 -1.26 0.94 116.55 127.59 1wpk n ASP 24 Ca 0.25 -1.19 0.00 0.00 -0.53 0.00 0.00 54.79 53.33 1wpk n ASP 24 Cb 1.02 -1.45 0.00 0.00 -0.64 0.00 0.00 41.12 40.05 1wpk n ASP 24 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1wpk n GLY 25 N 6.50 0.60 0.00 0.44 0.00 -1.26 -5.08 105.19 106.39 1wpk n GLY 25 Ca 0.50 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.52 1wpk n GLY 25 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1wpk n GLU 26 N 0.00 0.00 -3.63 1.61 -0.58 0.27 -4.99 120.64 113.32 1wpk n GLU 26 Ca 0.00 0.00 -0.07 0.00 -0.42 0.00 0.00 57.16 56.67 1wpk n GLU 26 Cb 0.00 -0.47 -0.06 0.00 -0.57 0.00 0.00 31.44 30.34 1wpk n GLU 26 CO 0.00 0.00 0.00 -0.59 -0.48 0.00 0.00 177.13 176.06 1wpk s PHE 27 N -0.15 -0.26 -0.06 -0.32 -0.12 -1.20 -4.78 117.98 111.09 1wpk s PHE 27 Ca 0.00 0.58 -0.20 0.00 -0.05 0.00 0.00 56.93 57.26 1wpk s PHE 27 Cb 0.00 0.44 -0.05 0.00 -0.63 0.00 0.00 43.02 42.78 1wpk s PHE 27 CO 0.00 -0.16 0.55 0.14 -0.05 0.00 0.00 175.22 175.70 1wpk s VAL 28 N -0.30 5.05 -0.27 -2.49 -7.23 0.24 -3.90 120.40 111.50 1wpk s VAL 28 Ca 0.04 1.13 -0.19 0.00 -1.81 0.00 0.00 61.98 61.15 1wpk s VAL 28 Cb -0.03 -3.89 -0.02 0.00 0.56 0.00 0.00 36.38 33.00 1wpk s VAL 28 CO -0.08 0.37 0.59 -0.36 -0.31 0.00 0.00 175.10 175.31 1wpk s PHE 29 N 0.21 3.26 -0.13 2.82 0.08 -1.26 -0.46 117.98 122.50 1wpk s PHE 29 Ca 0.29 0.70 -0.22 0.00 0.12 0.00 0.00 56.93 57.82 1wpk s PHE 29 Cb -0.17 -2.84 -0.03 0.00 -0.57 0.00 0.00 43.02 39.42 1wpk s PHE 29 CO 0.14 -0.35 0.65 0.00 -0.10 0.00 0.00 175.22 175.56 1wpk s ALA 30 N 2.46 3.45 -0.51 5.36 0.00 0.63 -4.08 121.76 129.08 1wpk s ALA 30 Ca 0.24 -0.09 -0.16 0.00 0.00 0.00 0.00 51.96 51.95 1wpk s ALA 30 Cb -0.15 -2.93 0.09 0.00 0.00 0.00 0.00 23.12 20.13 1wpk s ALA 30 CO 0.09 -0.31 0.48 0.08 0.00 0.00 0.00 175.76 176.11 1wpk s VAL 31 N 1.32 5.15 0.43 0.00 1.01 0.38 0.59 120.40 129.28 1wpk s VAL 31 Ca 0.32 -1.15 0.09 0.00 0.00 0.00 0.00 61.98 61.24 1wpk s VAL 31 Cb -0.16 -4.25 0.27 0.00 0.00 0.00 0.00 36.38 32.23 1wpk s VAL 31 CO 0.13 -0.75 2.08 -0.09 0.00 0.00 0.00 175.10 176.47 1wpk h ARG 32 N 8.87 0.43 0.00 2.72 1.12 -1.83 1.18 114.38 126.86 1wpk h ARG 32 Ca -0.29 -0.03 0.00 0.00 -1.11 0.00 0.00 59.98 58.55 1wpk h ARG 32 Cb 1.10 -0.10 0.00 0.00 -0.01 0.00 0.00 29.97 30.97 1wpk h ARG 32 CO 0.96 0.28 0.00 0.25 -3.11 0.00 0.00 179.97 178.36 1wpk n THR 33 N -4.49 0.00 0.27 0.20 -2.24 -1.26 -3.74 114.28 103.02 1wpk n THR 33 Ca 0.02 0.94 0.15 0.00 -2.27 0.00 0.00 64.05 62.89 1wpk n THR 33 Cb 0.07 -1.81 0.70 0.00 -2.10 0.00 0.00 70.33 67.19 1wpk n THR 33 CO 0.00 0.00 0.00 0.71 -0.57 0.00 0.00 175.07 175.21 1wpk h THR 34 N 0.00 0.27 -1.31 4.28 1.35 -1.96 -3.46 112.91 112.07 1wpk h THR 34 Ca 0.00 -0.62 -0.04 0.00 -0.55 0.00 0.00 66.41 65.20 1wpk h THR 34 Cb 0.00 1.49 0.01 0.00 -1.73 0.00 0.00 68.15 67.92 1wpk h THR 34 CO 0.00 0.08 -0.07 0.61 -0.25 0.00 0.00 175.52 175.90 1wpk n GLY 35 N -0.21 0.72 3.23 5.82 0.00 0.40 -4.92 105.19 110.23 1wpk n GLY 35 Ca -0.00 -0.62 -0.21 0.00 0.00 0.00 0.00 46.02 45.19 1wpk n GLY 35 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1wpk s ILE 36 N -2.89 1.41 0.00 -0.61 -4.36 -0.96 -0.47 121.20 113.33 1wpk s ILE 36 Ca 0.05 -1.49 0.00 0.00 -0.26 0.00 0.00 60.65 58.95 1wpk s ILE 36 Cb -0.02 -1.37 0.00 0.00 1.25 0.00 0.00 42.46 42.32 1wpk s ILE 36 CO 0.06 -0.20 0.00 2.22 0.24 0.00 0.00 174.94 177.27 1wpk n PHE 37 N 1.04 -0.15 -2.71 1.37 1.16 0.34 0.14 117.46 118.66 1wpk n PHE 37 Ca -0.19 0.00 -0.21 0.00 -1.87 0.00 0.00 57.45 55.18 1wpk n PHE 37 Cb 0.54 0.00 0.05 0.00 -1.61 0.00 0.00 39.48 38.46 1wpk n PHE 37 CO 0.00 0.00 0.00 1.03 -1.87 0.00 0.00 176.76 175.92 1wpk s ARG 39 N -1.00 2.43 0.21 3.97 1.81 -1.19 -0.72 118.95 124.46 1wpk s ARG 39 Ca 0.00 -0.96 -0.19 0.00 -1.72 0.00 0.00 55.73 52.86 1wpk s ARG 39 Cb 0.00 -2.51 0.18 0.00 -0.45 0.00 0.00 34.95 32.17 1wpk s ARG 39 CO 0.00 -0.78 1.57 -1.35 -0.68 0.00 0.00 175.30 174.06 1wpk h PRO 40 N 0.06 -0.08 0.00 3.54 0.11 -1.76 -3.38 132.00 130.49 1wpk h PRO 40 Ca -0.40 0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.72 1wpk h PRO 40 Cb 1.29 0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.42 1wpk h PRO 40 CO 0.48 -0.05 0.00 -1.13 -0.21 0.00 0.00 178.00 177.09 1wpk n SER 41 N -5.45 0.00 -0.23 -2.05 3.41 -1.25 -3.21 113.62 104.83 1wpk n SER 41 Ca 0.07 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.68 1wpk n SER 41 Cb 0.38 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.33 1wpk n SER 41 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1wpk n ARG 43 N -1.57 0.00 -3.03 0.00 1.85 -1.26 -4.59 116.66 108.06 1wpk n ARG 43 Ca 0.00 -1.75 -0.42 0.00 -1.00 0.00 0.00 57.85 54.68 1wpk n ARG 43 Cb 0.06 -0.10 -0.06 0.00 -1.05 0.00 0.00 32.46 31.31 1wpk n ARG 43 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1wpk s ALA 44 N 0.00 3.42 -0.55 2.89 0.00 -1.26 -4.98 121.76 121.28 1wpk s ALA 44 Ca 0.26 -0.81 -0.26 0.00 0.00 0.00 0.00 51.96 51.15 1wpk s ALA 44 Cb 0.30 -3.30 -0.09 0.00 0.00 0.00 0.00 23.12 20.03 1wpk s ALA 44 CO -0.13 -1.50 2.44 -2.13 0.00 0.00 0.00 175.76 174.44 1wpk n ARG 45 N 6.30 0.92 -3.77 0.00 0.63 -1.26 -4.89 116.66 114.59 1wpk n ARG 45 Ca 0.01 -0.07 -0.13 0.00 -0.92 0.00 0.00 57.85 56.74 1wpk n ARG 45 Cb 0.48 -3.32 -0.10 0.00 0.45 0.00 0.00 32.46 29.97 1wpk n ARG 45 CO 0.00 0.00 0.00 -1.58 -2.51 0.00 0.00 177.63 173.54 1wpk s HIS 46 N 12.17 -0.27 0.28 -0.14 2.46 -1.26 -5.09 115.29 123.43 1wpk s HIS 46 Ca 1.01 0.62 0.00 0.00 0.47 0.00 0.00 55.06 57.15 1wpk s HIS 46 Cb -0.25 0.10 0.00 0.00 -0.13 0.00 0.00 32.58 32.30 1wpk s HIS 46 CO 0.27 -0.23 0.00 0.00 -2.47 0.00 0.00 174.74 172.31 1wpk n ALA 47 N 2.41 -2.15 -1.19 1.58 0.00 -1.26 -4.99 120.51 114.91 1wpk n ALA 47 Ca -0.16 0.42 -0.05 0.00 0.00 0.00 0.00 53.44 53.66 1wpk n ALA 47 Cb 0.57 -1.35 0.05 0.00 0.00 0.00 0.00 19.45 18.73 1wpk n ALA 47 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1wpk n LEU 48 N 0.92 0.00 -2.93 0.00 4.77 -1.26 -4.82 117.00 113.68 1wpk n LEU 48 Ca 0.00 -0.33 -0.31 0.00 -0.03 0.00 0.00 56.01 55.34 1wpk n LEU 48 Cb 0.00 -0.24 -0.07 0.00 -2.33 0.00 0.00 43.42 40.79 1wpk n LEU 48 CO 0.00 -0.80 2.88 -1.14 -1.33 0.00 0.00 177.39 177.00 1wpk n ARG 49 N -1.74 3.18 0.00 3.23 0.00 -1.26 -3.22 116.66 116.85 1wpk n ARG 49 Ca 0.04 -1.84 0.00 0.00 -0.00 0.00 0.00 57.85 56.05 1wpk n ARG 49 Cb 0.13 -2.56 0.00 0.00 0.00 0.00 0.00 32.46 30.03 1wpk n ARG 49 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.63 176.78 1wpk n GLU 50 N 3.28 0.00 -1.10 -0.14 0.28 -1.26 -4.95 120.64 116.75 1wpk n GLU 50 Ca 0.68 0.00 -0.23 0.00 -0.16 0.00 0.00 57.16 57.45 1wpk n GLU 50 Cb 0.43 0.00 0.13 0.00 1.43 0.00 0.00 31.44 33.43 1wpk n GLU 50 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 1wpk n ASN 51 N -0.76 4.62 -3.88 -1.84 3.02 -1.20 -4.88 115.26 110.34 1wpk n ASN 51 Ca 0.00 -3.44 -0.17 0.00 -0.03 0.00 0.00 54.58 50.94 1wpk n ASN 51 Cb 0.00 -0.85 -0.15 0.00 -0.61 0.00 0.00 39.78 38.17 1wpk n ASN 51 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 1wpk s VAL 52 N -3.17 0.32 0.43 2.41 0.11 -1.24 -3.15 120.40 116.10 1wpk s VAL 52 Ca 0.51 -0.07 0.08 0.00 -2.93 0.00 0.00 61.98 59.57 1wpk s VAL 52 Cb 0.42 -0.34 -0.02 0.00 -1.53 0.00 0.00 36.38 34.91 1wpk s VAL 52 CO 0.07 0.14 0.37 -0.44 -3.33 0.00 0.00 175.10 171.91 1wpk s SER 53 N 0.55 4.97 -0.02 3.54 0.01 0.20 -4.88 113.70 118.06 1wpk s SER 53 Ca -0.06 -0.81 0.04 0.00 1.31 0.00 0.00 55.95 56.43 1wpk s SER 53 Cb -0.09 -0.46 -0.01 0.00 0.21 0.00 0.00 66.02 65.67 1wpk s SER 53 CO -0.01 -0.70 -0.14 -0.36 0.41 0.00 0.00 173.24 172.44 1wpk s PHE 54 N -2.51 1.37 -0.00 2.43 0.08 -1.26 -0.27 117.98 117.82 1wpk s PHE 54 Ca 0.47 -0.32 0.00 0.00 0.12 0.00 0.00 56.93 57.20 1wpk s PHE 54 Cb -0.03 -0.91 0.00 0.00 -0.57 0.00 0.00 43.02 41.52 1wpk s PHE 54 CO 0.27 -0.08 0.00 0.71 -0.10 0.00 0.00 175.22 176.02 1wpk s TYR 55 N -0.13 0.01 0.21 0.36 2.02 0.39 -4.92 117.35 115.30 1wpk s TYR 55 Ca 0.01 0.01 -0.09 0.00 -0.37 0.00 0.00 57.07 56.63 1wpk s TYR 55 Cb -0.08 -0.03 0.27 0.00 -0.40 0.00 0.00 41.96 41.72 1wpk s TYR 55 CO 0.00 -0.01 1.80 0.00 -1.57 0.00 0.00 175.55 175.78 1wpk h ALA 56 N 6.23 0.93 -4.81 3.71 0.00 -1.86 0.69 119.26 124.15 1wpk h ALA 56 Ca -0.26 0.03 -0.46 0.00 0.00 0.00 0.00 54.91 54.22 1wpk h ALA 56 Cb 1.20 -0.11 -0.12 0.00 0.00 0.00 0.00 17.79 18.76 1wpk h ALA 56 CO 0.51 0.03 -0.44 0.27 0.00 0.00 0.00 179.25 179.62 1wpk n ASN 57 N -4.80 -0.77 -0.06 0.00 6.94 -1.26 -4.36 115.26 110.95 1wpk n ASN 57 Ca 0.09 -3.16 -0.15 0.00 -0.02 0.00 0.00 54.58 51.34 1wpk n ASN 57 Cb 0.20 1.75 -0.06 0.00 -2.36 0.00 0.00 39.78 39.30 1wpk n ASN 57 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1wpk h ALA 58 N 2.07 0.34 -0.80 -2.53 0.00 -1.97 -3.10 119.26 113.27 1wpk h ALA 58 Ca -0.24 -0.49 0.11 0.00 0.00 0.00 0.00 54.91 54.29 1wpk h ALA 58 Cb 1.20 -0.05 -0.08 0.00 0.00 0.00 0.00 17.79 18.86 1wpk h ALA 58 CO 0.34 0.52 0.43 0.77 0.00 0.00 0.00 179.25 181.31 1wpk h SER 59 N 0.41 0.57 0.18 0.00 0.02 -1.97 0.98 113.55 113.75 1wpk h SER 59 Ca -0.00 0.06 -0.01 0.00 -0.84 0.00 0.00 61.79 61.00 1wpk h SER 59 Cb 1.11 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 63.62 1wpk h SER 59 CO 0.11 0.30 -0.09 -0.33 -1.14 0.00 0.00 176.83 175.69 1wpk h GLU 60 N 0.69 -0.24 -0.38 3.45 4.39 -1.98 0.74 114.58 121.25 1wpk h GLU 60 Ca 0.40 0.02 -0.12 0.00 0.34 0.00 0.00 59.36 60.00 1wpk h GLU 60 Cb 0.45 0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.14 1wpk h GLU 60 CO -0.29 0.00 -0.24 0.00 -1.16 0.00 0.00 179.01 177.33 1wpk h ALA 61 N 0.33 0.87 -0.00 3.43 0.00 -1.38 -2.69 119.26 119.81 1wpk h ALA 61 Ca -0.03 -0.38 -0.00 0.00 0.00 0.00 0.00 54.91 54.51 1wpk h ALA 61 Cb 0.35 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.99 1wpk h ALA 61 CO 0.04 0.63 0.00 1.25 0.00 0.00 0.00 179.25 181.17 1wpk h LEU 62 N 0.66 0.01 -2.45 0.00 6.46 0.10 -2.56 115.31 117.54 1wpk h LEU 62 Ca 0.09 -0.21 0.01 0.00 -0.12 0.00 0.00 57.88 57.65 1wpk h LEU 62 Cb 0.75 -0.00 -0.00 0.00 -0.73 0.00 0.00 40.66 40.68 1wpk h LEU 62 CO 0.06 0.21 0.05 0.00 -0.62 0.00 0.00 178.44 178.14 1wpk h ALA 63 N 0.79 1.55 -0.01 1.25 0.00 -0.81 0.92 119.26 122.95 1wpk h ALA 63 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1wpk h ALA 63 Cb 0.21 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1wpk h ALA 63 CO -0.00 -0.07 0.00 0.00 0.00 0.00 0.00 179.25 179.18 1wpk n ALA 64 N -2.30 2.62 -0.85 0.00 0.00 -0.97 -4.89 120.51 114.13 1wpk n ALA 64 Ca -0.02 -0.16 0.00 0.00 0.00 0.00 0.00 53.44 53.26 1wpk n ALA 64 Cb 0.14 -1.34 0.00 0.00 0.00 0.00 0.00 19.45 18.25 1wpk n ALA 64 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1wpk n GLY 65 N 0.86 0.62 3.21 0.00 0.00 0.30 -5.08 105.19 105.10 1wpk n GLY 65 Ca 0.16 -0.48 -0.12 0.00 0.00 0.00 0.00 46.02 45.59 1wpk n GLY 65 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1wpk s PHE 66 N -2.57 -0.47 0.17 1.61 0.08 -1.14 -4.88 117.98 110.78 1wpk s PHE 66 Ca 0.00 1.07 -0.30 0.00 0.12 0.00 0.00 56.93 57.82 1wpk s PHE 66 Cb 0.00 0.17 -0.07 0.00 -0.57 0.00 0.00 43.02 42.55 1wpk s PHE 66 CO 0.00 -0.27 0.97 1.03 -0.10 0.00 0.00 175.22 176.85 1wpk s ARG 67 N 0.97 4.75 0.36 0.44 0.52 0.38 -4.30 118.95 122.07 1wpk s ARG 67 Ca -0.06 1.51 -0.25 0.00 -0.52 0.00 0.00 55.73 56.40 1wpk s ARG 67 Cb -0.07 -3.32 -0.09 0.00 0.52 0.00 0.00 34.95 31.99 1wpk s ARG 67 CO -0.07 0.32 1.04 -1.25 0.02 0.00 0.00 175.30 175.35 1wpk s PRO 68 N -0.55 4.33 -0.24 3.54 0.04 -1.26 0.13 135.00 140.99 1wpk s PRO 68 Ca 0.45 1.53 -0.02 0.00 0.04 0.00 0.00 61.00 63.01 1wpk s PRO 68 Cb -0.25 -2.71 0.02 0.00 0.04 0.00 0.00 34.50 31.60 1wpk s PRO 68 CO 0.32 -0.00 -0.07 0.00 0.04 0.00 0.00 177.00 177.28 1wpk n LYS 70 N 4.68 1.00 -1.06 0.00 3.00 -1.26 -3.16 118.16 121.37 1wpk n LYS 70 Ca -0.17 0.00 -0.02 0.00 -0.00 0.00 0.00 58.31 58.12 1wpk n LYS 70 Cb 0.48 0.00 -0.01 0.00 0.00 0.00 0.00 35.03 35.50 1wpk n LYS 70 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 1wpk n ARG 71 N -0.29 -0.94 -2.52 1.64 1.74 -1.26 -4.83 116.66 110.21 1wpk n ARG 71 Ca 0.00 0.37 -0.01 0.00 -0.77 0.00 0.00 57.85 57.43 1wpk n ARG 71 Cb 0.00 -4.15 0.05 0.00 -1.02 0.00 0.00 32.46 27.34 1wpk n ARG 71 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1wpk n GLN 73 N -0.45 -3.78 -0.74 0.00 6.02 -1.26 -3.73 117.38 113.44 1wpk n GLN 73 Ca 0.10 2.95 -0.14 0.00 -0.01 0.00 0.00 57.00 59.91 1wpk n GLN 73 Cb 0.87 -4.70 0.10 0.00 1.02 0.00 0.00 30.24 27.53 1wpk n GLN 73 CO 0.00 0.00 0.00 -0.35 -1.01 0.00 0.00 177.06 175.70 1wpk n PRO 74 N 1.39 -1.06 -1.15 -1.09 -0.04 -1.25 -4.34 135.00 127.46 1wpk n PRO 74 Ca -0.22 -0.89 -0.23 0.00 -0.04 0.00 0.00 63.50 62.12 1wpk n PRO 74 Cb 0.37 -0.67 0.16 0.00 -0.04 0.00 0.00 33.50 33.32 1wpk n PRO 74 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 1wpk n GLU 75 N -2.53 2.18 0.16 0.54 2.13 -1.26 -4.53 120.64 117.32 1wpk n GLU 75 Ca 0.07 -2.80 0.00 0.00 0.66 0.00 0.00 57.16 55.09 1wpk n GLU 75 Cb 0.27 -2.10 0.00 0.00 0.27 0.00 0.00 31.44 29.88 1wpk n GLU 75 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 1wpk n LYS 76 N -1.01 0.00 -2.29 5.31 4.76 -1.26 -5.14 118.16 118.53 1wpk n LYS 76 Ca 0.56 0.00 -0.25 0.00 -2.87 0.00 0.00 58.31 55.74 1wpk n LYS 76 Cb 1.53 0.00 0.09 0.00 -1.84 0.00 0.00 35.03 34.82 1wpk n LYS 76 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1wpk s ALA 77 N -2.00 3.21 -0.04 7.82 0.00 -1.26 -5.10 121.76 124.39 1wpk s ALA 77 Ca 0.00 -1.20 0.05 0.00 0.00 0.00 0.00 51.96 50.81 1wpk s ALA 77 Cb 0.00 -2.44 -0.02 0.00 0.00 0.00 0.00 23.12 20.66 1wpk s ALA 77 CO 0.00 -1.46 -0.17 1.21 0.00 0.00 0.00 175.76 175.34 1wpk s ASN 78 N -4.62 3.80 -0.08 0.00 3.84 -1.26 -3.95 114.94 112.66 1wpk s ASN 78 Ca 0.63 -0.26 -0.03 0.00 0.21 0.00 0.00 52.86 53.41 1wpk s ASN 78 Cb -0.08 -0.75 0.05 0.00 -0.55 0.00 0.00 41.25 39.92 1wpk s ASN 78 CO 0.45 0.34 0.16 0.00 -2.79 0.00 0.00 177.10 175.26 1wpk s ALA 79 N -0.68 -0.16 -0.33 1.71 0.00 -1.26 -4.98 121.76 116.06 1wpk s ALA 79 Ca 0.11 0.56 -0.05 0.00 0.00 0.00 0.00 51.96 52.57 1wpk s ALA 79 Cb -0.11 -0.82 0.01 0.00 0.00 0.00 0.00 23.12 22.20 1wpk s ALA 79 CO 0.00 -0.57 0.18 0.94 0.00 0.00 0.00 175.76 176.31 1wpk n GLN 80 N 5.33 -3.05 -3.48 0.00 0.00 -1.26 -4.42 117.38 110.51 1wpk n GLN 80 Ca -0.05 2.51 -0.11 0.00 -0.00 0.00 0.00 57.00 59.36 1wpk n GLN 80 Cb 0.50 -5.31 -0.03 0.00 0.00 0.00 0.00 30.24 25.40 1wpk n GLN 80 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.06 176.41 1wpk s GLN 81 N -1.87 1.02 -0.13 3.69 -0.21 -1.26 -5.03 119.66 115.87 1wpk s GLN 81 Ca 0.07 -0.27 0.16 0.00 0.02 0.00 0.00 55.36 55.34 1wpk s GLN 81 Cb -0.02 0.47 0.39 0.00 1.00 0.00 0.00 33.01 34.85 1wpk s GLN 81 CO 0.75 -0.42 1.19 0.72 -2.12 0.00 0.00 175.29 175.40 1wpk n HIS 82 N -0.09 0.00 -0.01 0.91 8.25 -1.26 -4.79 115.22 118.22 1wpk n HIS 82 Ca -0.13 -1.07 -0.17 0.00 -0.26 0.00 0.00 57.72 56.09 1wpk n HIS 82 Cb 0.62 -0.20 -0.09 0.00 1.12 0.00 0.00 29.99 31.44 1wpk n HIS 82 CO 0.00 0.00 0.00 -0.09 0.64 0.00 0.00 176.34 176.89 1wpk h ARG 83 N 0.86 0.59 0.00 -0.41 2.43 -2.00 -2.42 114.38 113.44 1wpk h ARG 83 Ca -0.07 -0.52 -0.21 0.00 -0.81 0.00 0.00 59.98 58.37 1wpk h ARG 83 Cb 1.30 0.12 -0.03 0.00 -0.42 0.00 0.00 29.97 30.94 1wpk h ARG 83 CO 0.03 1.14 -1.04 1.25 -1.51 0.00 0.00 179.97 179.85 1wpk h LEU 84 N 0.22 0.00 -0.74 3.80 6.46 -1.97 -3.09 115.31 119.99 1wpk h LEU 84 Ca -0.06 0.00 -0.13 0.00 -0.12 0.00 0.00 57.88 57.57 1wpk h LEU 84 Cb 1.30 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 41.22 1wpk h LEU 84 CO 0.13 0.98 -0.50 -0.78 -0.62 0.00 0.00 178.44 177.65 1wpk h ASP 85 N 0.00 0.36 0.16 1.25 3.58 -1.87 -2.22 116.42 117.68 1wpk h ASP 85 Ca -0.03 -0.17 -0.01 0.00 0.42 0.00 0.00 57.03 57.23 1wpk h ASP 85 Cb 1.77 -0.10 0.00 0.00 1.72 0.00 0.00 39.33 42.72 1wpk h ASP 85 CO 0.12 0.80 -0.08 0.11 -2.88 0.00 0.00 179.24 177.31 1wpk h LYS 86 N 0.26 -0.21 -0.72 0.28 1.79 -1.49 -2.93 116.57 113.54 1wpk h LYS 86 Ca 0.01 0.01 0.07 0.00 -2.18 0.00 0.00 60.65 58.57 1wpk h LYS 86 Cb 0.97 0.05 -0.05 0.00 -1.58 0.00 0.00 32.23 31.62 1wpk h LYS 86 CO 0.08 0.22 0.47 -0.84 -1.08 0.00 0.00 179.45 178.30 1wpk h ILE 87 N -0.83 1.00 -0.88 1.86 -0.00 -1.60 -0.92 117.51 116.15 1wpk h ILE 87 Ca -0.02 -0.25 -0.02 0.00 -0.00 0.00 0.00 64.86 64.57 1wpk h ILE 87 Cb 0.53 0.22 -0.04 0.00 -0.00 0.00 0.00 36.82 37.52 1wpk h ILE 87 CO 0.04 0.13 0.46 0.74 -0.00 0.00 0.00 178.15 179.52 1wpk h THR 88 N 0.72 1.26 -0.08 0.16 2.02 -1.44 0.10 112.91 115.66 1wpk h THR 88 Ca 0.31 -0.68 -0.11 0.00 0.77 0.00 0.00 66.41 66.70 1wpk h THR 88 Cb 0.30 0.10 -0.01 0.00 -1.74 0.00 0.00 68.15 66.80 1wpk h THR 88 CO -0.11 0.30 -0.46 -0.74 0.37 0.00 0.00 175.52 174.88 1wpk h HIS 89 N 1.24 0.23 -0.08 3.16 2.76 -1.01 -2.85 115.15 118.61 1wpk h HIS 89 Ca 0.31 -0.07 -0.12 0.00 -2.20 0.00 0.00 60.37 58.29 1wpk h HIS 89 Cb 0.07 -0.05 0.01 0.00 1.55 0.00 0.00 27.41 28.98 1wpk h HIS 89 CO 0.01 0.63 -0.41 0.00 -1.30 0.00 0.00 177.93 176.86 1wpk h ALA 90 N 1.36 0.16 -0.54 5.26 0.00 -0.60 -0.94 119.26 123.95 1wpk h ALA 90 Ca 0.01 -0.48 0.06 0.00 0.00 0.00 0.00 54.91 54.50 1wpk h ALA 90 Cb 0.88 -0.01 -0.05 0.00 0.00 0.00 0.00 17.79 18.61 1wpk h ALA 90 CO 0.07 0.28 0.25 0.00 0.00 0.00 0.00 179.25 179.85 1wpk h ARG 92 N 0.48 0.04 -0.16 0.00 2.47 -1.56 -3.17 114.38 112.47 1wpk h ARG 92 Ca 0.25 -0.04 0.00 0.00 -1.26 0.00 0.00 59.98 58.93 1wpk h ARG 92 Cb 0.21 0.01 -0.01 0.00 -1.65 0.00 0.00 29.97 28.53 1wpk h ARG 92 CO -0.20 0.80 0.10 -0.07 0.56 0.00 0.00 179.97 181.16 1wpk h LEU 93 N 0.02 0.18 0.40 3.04 3.38 -0.33 -3.09 115.31 118.91 1wpk h LEU 93 Ca -0.01 -0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.93 1wpk h LEU 93 Cb 1.39 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 42.09 1wpk h LEU 93 CO 0.11 0.13 -0.21 -0.07 0.09 0.00 0.00 178.44 178.49 1wpk h LEU 94 N 0.21 -0.51 -8.69 1.67 3.38 -1.35 -3.39 115.31 106.64 1wpk h LEU 94 Ca 0.06 0.02 -0.54 0.00 0.09 0.00 0.00 57.88 57.51 1wpk h LEU 94 Cb -0.02 0.14 -0.03 0.00 0.09 0.00 0.00 40.66 40.83 1wpk h LEU 94 CO -0.01 -0.35 1.30 -0.70 0.09 0.00 0.00 178.44 178.77 1wpk s GLU 95 N -6.10 3.03 -0.31 1.13 -6.30 -1.17 -4.58 118.70 104.40 1wpk s GLU 95 Ca -0.16 1.02 0.09 0.00 -2.50 0.00 0.00 54.97 53.42 1wpk s GLU 95 Cb 0.05 -4.27 0.31 0.00 0.00 0.00 0.00 34.13 30.22 1wpk s GLU 95 CO 0.64 -2.24 1.30 0.00 0.02 0.00 0.00 175.26 174.98 1wpk n GLN 96 N 8.73 1.02 0.00 4.30 10.64 -1.26 -4.86 117.38 135.95 1wpk n GLN 96 Ca 0.21 -1.15 0.00 0.00 -1.83 0.00 0.00 57.00 54.23 1wpk n GLN 96 Cb 0.49 0.20 0.00 0.00 -0.86 0.00 0.00 30.24 30.08 1wpk n GLN 96 CO 0.00 0.00 0.00 0.39 -1.83 0.00 0.00 177.06 175.62 1wpk n GLU 97 N -0.98 0.00 -1.77 2.61 1.02 -1.26 -4.79 120.64 115.47 1wpk n GLU 97 Ca -0.12 0.00 -0.41 0.00 -0.02 0.00 0.00 57.16 56.60 1wpk n GLU 97 Cb 0.80 0.00 -0.00 0.00 -0.02 0.00 0.00 31.44 32.21 1wpk n GLU 97 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 1wpk n THR 98 N 0.00 1.70 -2.00 2.62 -1.04 -1.26 -4.91 114.28 109.38 1wpk n THR 98 Ca 0.00 -0.42 -0.42 0.00 -2.04 0.00 0.00 64.05 61.16 1wpk n THR 98 Cb 0.00 -1.97 -0.03 0.00 -1.82 0.00 0.00 70.33 66.51 1wpk n THR 98 CO 0.00 0.00 0.00 -2.16 -0.64 0.00 0.00 175.07 172.27 1wpk s PRO 99 N -1.61 4.21 -0.12 -2.82 0.04 -1.26 -4.97 135.00 128.47 1wpk s PRO 99 Ca 0.57 2.23 -0.05 0.00 0.04 0.00 0.00 61.00 63.78 1wpk s PRO 99 Cb -0.48 -3.69 -0.04 0.00 0.04 0.00 0.00 34.50 30.33 1wpk s PRO 99 CO 0.59 -0.73 0.07 0.08 0.04 0.00 0.00 177.00 177.05 1wpk s VAL 100 N 2.95 4.87 0.87 -0.36 1.01 -1.26 -5.10 120.40 123.38 1wpk s VAL 100 Ca 0.72 -0.03 -0.11 0.00 0.00 0.00 0.00 61.98 62.56 1wpk s VAL 100 Cb -0.37 -3.11 0.11 0.00 0.00 0.00 0.00 36.38 33.01 1wpk s VAL 100 CO 0.31 0.58 1.09 0.42 0.00 0.00 0.00 175.10 177.49 1wpk s THR 101 N -0.63 2.80 0.00 3.92 -4.23 -1.26 -4.97 115.64 111.27 1wpk s THR 101 Ca 0.11 0.26 -0.25 0.00 -1.18 0.00 0.00 61.69 60.63 1wpk s THR 101 Cb -0.12 -2.71 -0.18 0.00 1.34 0.00 0.00 72.50 70.83 1wpk s THR 101 CO 0.02 -0.34 1.29 0.25 -0.54 0.00 0.00 174.62 175.30 1wpk h LEU 102 N -1.48 -0.18 -2.10 4.79 5.85 -2.01 -3.01 115.31 117.17 1wpk h LEU 102 Ca -0.48 -0.27 -0.01 0.00 0.84 0.00 0.00 57.88 57.96 1wpk h LEU 102 Cb 1.27 0.05 -0.00 0.00 0.37 0.00 0.00 40.66 42.34 1wpk h LEU 102 CO 0.53 0.20 -0.04 1.05 -0.34 0.00 0.00 178.44 179.84 1wpk h GLU 103 N -0.58 0.00 -0.44 1.25 4.11 -1.98 -2.28 114.58 114.66 1wpk h GLU 103 Ca -0.02 0.00 0.06 0.00 0.07 0.00 0.00 59.36 59.47 1wpk h GLU 103 Cb 0.44 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.64 1wpk h GLU 103 CO 0.04 0.04 0.14 0.00 0.07 0.00 0.00 179.01 179.30 1wpk h ALA 104 N 1.96 0.52 -0.12 1.06 0.00 -1.90 0.56 119.26 121.33 1wpk h ALA 104 Ca -0.00 0.06 -0.04 0.00 0.00 0.00 0.00 54.91 54.93 1wpk h ALA 104 Cb 0.08 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 1wpk h ALA 104 CO 0.01 -0.25 -0.12 -0.07 0.00 0.00 0.00 179.25 178.82 1wpk h LEU 105 N 0.31 0.18 -1.07 0.00 4.07 -1.43 -0.78 115.31 116.59 1wpk h LEU 105 Ca 0.21 -0.03 -0.09 0.00 0.08 0.00 0.00 57.88 58.05 1wpk h LEU 105 Cb 0.21 -0.05 -0.01 0.00 1.08 0.00 0.00 40.66 41.89 1wpk h LEU 105 CO -0.22 0.32 -0.41 0.00 -1.08 0.00 0.00 178.44 177.05 1wpk h ALA 106 N 1.70 1.12 -0.21 1.53 0.00 -0.47 -1.84 119.26 121.09 1wpk h ALA 106 Ca 0.04 -0.37 -0.02 0.00 0.00 0.00 0.00 54.91 54.56 1wpk h ALA 106 Cb 0.33 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 1wpk h ALA 106 CO 0.02 0.51 0.06 0.22 0.00 0.00 0.00 179.25 180.06 1wpk h ASP 107 N 0.00 0.31 0.66 0.00 3.58 0.15 0.89 116.42 121.99 1wpk h ASP 107 Ca -0.00 -0.22 -0.18 0.00 0.42 0.00 0.00 57.03 57.05 1wpk h ASP 107 Cb 0.83 -0.08 -0.02 0.00 1.72 0.00 0.00 39.33 41.79 1wpk h ASP 107 CO 0.05 0.44 -0.82 -0.61 -2.88 0.00 0.00 179.24 175.42 1wpk h GLN 108 N 0.16 0.12 0.00 0.28 4.15 -1.46 -3.16 115.11 115.19 1wpk h GLN 108 Ca 0.07 -0.12 0.00 0.00 0.77 0.00 0.00 58.65 59.36 1wpk h GLN 108 Cb 0.25 0.03 0.00 0.00 0.21 0.00 0.00 27.48 27.97 1wpk h GLN 108 CO -0.00 0.87 -0.34 0.28 -1.93 0.00 0.00 178.83 177.71 1wpk h VAL 109 N 0.07 0.00 0.00 2.39 2.07 -1.22 -3.48 116.25 116.08 1wpk h VAL 109 Ca -0.03 -0.96 0.00 0.00 0.82 0.00 0.00 66.70 66.53 1wpk h VAL 109 Cb 1.43 1.79 0.00 0.00 -1.52 0.00 0.00 31.29 32.99 1wpk h VAL 109 CO 0.12 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.71 1wpk n ALA 110 N -2.10 0.00 -0.68 1.67 0.00 0.31 -4.94 120.51 114.77 1wpk n ALA 110 Ca 0.03 0.00 -0.31 0.00 0.00 0.00 0.00 53.44 53.16 1wpk n ALA 110 Cb 0.53 0.00 0.17 0.00 0.00 0.00 0.00 19.45 20.15 1wpk n ALA 110 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 1wpk n MET 111 N 0.00 -0.59 -1.14 0.00 2.81 -1.25 -4.82 117.12 112.12 1wpk n MET 111 Ca 0.00 -0.11 -0.29 0.00 -1.81 0.00 0.00 57.70 55.48 1wpk n MET 111 Cb 0.00 -2.27 0.16 0.00 -0.71 0.00 0.00 33.22 30.40 1wpk n MET 111 CO 0.00 0.00 0.00 -1.12 1.51 0.00 0.00 175.97 176.36 1wpk s SER 112 N -2.51 3.02 0.23 7.83 0.01 -1.26 -4.66 113.70 116.35 1wpk s SER 112 Ca 0.65 1.40 0.19 0.00 1.31 0.00 0.00 55.95 59.51 1wpk s SER 112 Cb -0.23 -2.07 0.91 0.00 0.21 0.00 0.00 66.02 64.84 1wpk s SER 112 CO 0.60 -2.91 1.59 -0.81 0.41 0.00 0.00 173.24 172.12 1wpk n PRO 113 N -4.05 0.13 -0.01 12.44 -0.04 -1.26 -2.33 135.00 139.88 1wpk n PRO 113 Ca 0.06 0.50 -0.17 0.00 -0.04 0.00 0.00 63.50 63.85 1wpk n PRO 113 Cb 0.56 -1.83 -0.07 0.00 -0.04 0.00 0.00 33.50 32.12 1wpk n PRO 113 CO 0.00 0.00 0.00 0.35 -0.04 0.00 0.00 175.50 175.81 1wpk h PHE 114 N 0.00 1.04 -0.15 0.54 3.04 -1.99 -2.48 116.94 116.94 1wpk h PHE 114 Ca 0.00 -0.48 -0.13 0.00 3.98 0.00 0.00 57.97 61.33 1wpk h PHE 114 Cb 0.17 -0.15 0.00 0.00 2.56 0.00 0.00 35.95 38.53 1wpk h PHE 114 CO 0.00 1.31 -0.43 0.45 -2.02 0.00 0.00 178.31 177.63 1wpk h HIS 115 N 0.50 0.72 -0.21 0.41 3.86 -1.82 -2.29 115.15 116.31 1wpk h HIS 115 Ca -0.07 -0.28 0.00 0.00 -1.16 0.00 0.00 60.37 58.86 1wpk h HIS 115 Cb 1.46 -0.12 -0.01 0.00 1.06 0.00 0.00 27.41 29.80 1wpk h HIS 115 CO 0.09 1.04 0.13 1.25 0.86 0.00 0.00 177.93 181.30 1wpk h LEU 116 N 0.19 0.25 0.01 2.43 6.46 -1.61 0.71 115.31 123.74 1wpk h LEU 116 Ca -0.01 -0.03 -0.00 0.00 -0.12 0.00 0.00 57.88 57.71 1wpk h LEU 116 Cb 1.05 -0.06 0.00 0.00 -0.73 0.00 0.00 40.66 40.91 1wpk h LEU 116 CO 0.09 0.21 -0.00 -0.74 -0.62 0.00 0.00 178.44 177.38 1wpk h HIS 117 N 0.27 -0.01 -0.32 1.25 2.76 -1.50 0.21 115.15 117.80 1wpk h HIS 117 Ca 0.08 -0.00 0.02 0.00 -2.20 0.00 0.00 60.37 58.26 1wpk h HIS 117 Cb 0.00 0.00 -0.02 0.00 1.55 0.00 0.00 27.41 28.94 1wpk h HIS 117 CO -0.05 0.09 0.18 -0.09 -1.30 0.00 0.00 177.93 176.76 1wpk h ARG 118 N -0.11 0.36 -0.33 5.26 2.43 -1.30 0.59 114.38 121.29 1wpk h ARG 118 Ca -0.00 -0.02 -0.08 0.00 -0.81 0.00 0.00 59.98 59.07 1wpk h ARG 118 Cb 0.10 -0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 29.56 1wpk h ARG 118 CO 0.00 0.24 -0.14 1.25 -1.51 0.00 0.00 179.97 179.81 1wpk h LEU 119 N 0.37 0.56 -0.13 3.80 5.85 -0.75 0.19 115.31 125.20 1wpk h LEU 119 Ca 0.13 -0.16 -0.24 0.00 0.84 0.00 0.00 57.88 58.45 1wpk h LEU 119 Cb 0.01 -0.15 0.01 0.00 0.37 0.00 0.00 40.66 40.90 1wpk h LEU 119 CO -0.07 0.73 -0.91 0.15 -0.34 0.00 0.00 178.44 178.01 1wpk h PHE 120 N 0.53 0.91 -0.00 1.25 3.04 -0.05 -2.20 116.94 120.41 1wpk h PHE 120 Ca 0.09 -0.45 -0.17 0.00 3.98 0.00 0.00 57.97 61.42 1wpk h PHE 120 Cb 0.55 -0.12 -0.02 0.00 2.56 0.00 0.00 35.95 38.92 1wpk h PHE 120 CO 0.02 1.28 -0.80 0.87 -2.02 0.00 0.00 178.31 177.66 1wpk h LYS 121 N 0.39 0.08 -0.01 1.11 1.79 0.34 0.94 116.57 121.22 1wpk h LYS 121 Ca -0.08 -0.08 -0.18 0.00 -2.18 0.00 0.00 60.65 58.13 1wpk h LYS 121 Cb 1.54 0.02 -0.02 0.00 -1.58 0.00 0.00 32.23 32.19 1wpk h LYS 121 CO 0.17 0.83 -0.80 0.00 -1.08 0.00 0.00 179.45 178.58 1wpk h ALA 122 N 1.14 0.65 0.00 3.86 0.00 -0.65 -2.07 119.26 122.19 1wpk h ALA 122 Ca -0.02 -0.69 -0.16 0.00 0.00 0.00 0.00 54.91 54.04 1wpk h ALA 122 Cb 1.40 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 19.07 1wpk h ALA 122 CO 0.11 0.91 -1.47 2.41 0.00 0.00 0.00 179.25 181.21 1wpk n THR 123 N -3.67 1.50 -0.07 0.00 -1.04 -0.83 -4.75 114.28 105.42 1wpk n THR 123 Ca -0.02 -0.03 -0.17 0.00 -2.04 0.00 0.00 64.05 61.78 1wpk n THR 123 Cb 0.76 -2.19 -0.13 0.00 -1.82 0.00 0.00 70.33 66.95 1wpk n THR 123 CO 0.00 0.00 0.00 0.74 -0.64 0.00 0.00 175.07 175.17 1wpk h THR 124 N -1.00 1.48 -0.79 12.58 2.02 0.48 -3.49 112.91 124.19 1wpk h THR 124 Ca -0.25 -2.32 -0.09 0.00 0.77 0.00 0.00 66.41 64.52 1wpk h THR 124 Cb 1.17 3.01 -0.00 0.00 -1.74 0.00 0.00 68.15 70.58 1wpk h THR 124 CO -0.15 0.54 -0.12 0.61 0.37 0.00 0.00 175.52 176.77 1wpk n GLY 125 N 1.57 0.21 2.82 2.16 0.00 0.13 -4.94 105.19 107.15 1wpk n GLY 125 Ca -0.18 -0.67 -0.17 0.00 0.00 0.00 0.00 46.02 45.00 1wpk n GLY 125 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1wpk s MET 126 N -4.32 0.30 0.66 1.61 -1.94 -1.26 -4.96 119.30 109.38 1wpk s MET 126 Ca 0.01 0.06 -0.10 0.00 -1.71 0.00 0.00 55.69 53.95 1wpk s MET 126 Cb -0.00 -0.46 -0.00 0.00 2.01 0.00 0.00 34.83 36.37 1wpk s MET 126 CO 0.01 -0.12 1.04 0.95 -0.01 0.00 0.00 175.02 176.90 1wpk s THR 127 N 0.94 3.93 0.22 2.05 -4.23 -1.26 -4.77 115.64 112.52 1wpk s THR 127 Ca -0.10 0.54 -0.09 0.00 -1.18 0.00 0.00 61.69 60.87 1wpk s THR 127 Cb -0.13 -3.61 0.18 0.00 1.34 0.00 0.00 72.50 70.28 1wpk s THR 127 CO -0.02 -0.78 1.71 -0.65 -0.54 0.00 0.00 174.62 174.34 1wpk h PRO 128 N -0.47 0.29 -0.16 3.99 0.11 -2.01 0.53 132.00 134.27 1wpk h PRO 128 Ca -0.45 -0.02 -0.03 0.00 0.11 0.00 0.00 66.00 65.61 1wpk h PRO 128 Cb 1.23 -0.06 -0.01 0.00 0.11 0.00 0.00 31.00 32.27 1wpk h PRO 128 CO 0.63 0.19 -0.05 1.57 -0.21 0.00 0.00 178.00 180.13 1wpk h LYS 129 N 0.29 0.24 -0.21 1.05 5.09 -1.98 0.84 116.57 121.89 1wpk h LYS 129 Ca 0.34 -0.04 -0.07 0.00 0.09 0.00 0.00 60.65 60.97 1wpk h LYS 129 Cb 0.51 -0.04 -0.00 0.00 0.10 0.00 0.00 32.23 32.79 1wpk h LYS 129 CO -0.41 0.31 -0.14 0.00 -2.09 0.00 0.00 179.45 177.12 1wpk h ALA 130 N 1.72 0.31 -0.16 0.07 0.00 -1.29 -1.67 119.26 118.24 1wpk h ALA 130 Ca 0.05 -0.32 -0.18 0.00 0.00 0.00 0.00 54.91 54.47 1wpk h ALA 130 Cb 0.24 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 1wpk h ALA 130 CO 0.01 0.18 -0.64 -1.49 0.00 0.00 0.00 179.25 177.31 1wpk h TRP 131 N 0.17 0.75 -0.70 0.00 -0.00 -0.98 -1.89 115.95 113.29 1wpk h TRP 131 Ca 0.04 -0.29 -0.07 0.00 -0.00 0.00 0.00 58.89 58.57 1wpk h TRP 131 Cb 0.65 -0.13 -0.03 0.00 -0.00 0.00 0.00 29.16 29.65 1wpk h TRP 131 CO 0.07 1.06 0.16 0.37 -0.00 0.00 0.00 178.44 180.09 1wpk h GLN 132 N 0.42 1.13 -0.07 0.49 4.15 -0.83 -2.36 115.11 118.04 1wpk h GLN 132 Ca -0.01 -0.28 -0.18 0.00 0.77 0.00 0.00 58.65 58.95 1wpk h GLN 132 Cb 1.21 -0.14 -0.01 0.00 0.21 0.00 0.00 27.48 28.75 1wpk h GLN 132 CO 0.12 1.00 -0.72 1.96 -1.93 0.00 0.00 178.83 179.27 1wpk h GLN 133 N 1.06 0.36 -0.61 1.69 7.50 -1.28 -2.34 115.11 121.49 1wpk h GLN 133 Ca 0.22 -0.29 -0.01 0.00 0.50 0.00 0.00 58.65 59.06 1wpk h GLN 133 Cb 0.39 0.06 -0.03 0.00 0.05 0.00 0.00 27.48 27.95 1wpk h GLN 133 CO 0.01 0.93 0.33 0.00 -1.50 0.00 0.00 178.83 178.60 1wpk h ALA 134 N 0.98 0.79 -0.22 3.87 0.00 -1.10 0.47 119.26 124.04 1wpk h ALA 134 Ca -0.03 -0.10 -0.20 0.00 0.00 0.00 0.00 54.91 54.58 1wpk h ALA 134 Cb 1.28 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.83 1wpk h ALA 134 CO 0.12 0.31 -0.63 2.35 0.00 0.00 0.00 179.25 181.40 1wpk h TRP 135 N 0.83 1.06 -0.35 0.00 7.01 -1.44 -2.60 115.95 120.47 1wpk h TRP 135 Ca 0.22 -0.42 -0.14 0.00 2.11 0.00 0.00 58.89 60.66 1wpk h TRP 135 Cb 0.05 -0.18 -0.01 0.00 -2.10 0.00 0.00 29.16 26.91 1wpk h TRP 135 CO -0.01 1.25 -0.33 -0.09 -2.79 0.00 0.00 178.44 176.47 1wpk h ARG 136 N 0.58 0.77 -0.19 2.65 2.43 -1.21 -2.71 114.38 116.70 1wpk h ARG 136 Ca -0.01 -0.37 -0.08 0.00 -0.81 0.00 0.00 59.98 58.71 1wpk h ARG 136 Cb 1.25 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.78 1wpk h ARG 136 CO 0.14 0.99 -0.22 0.00 -1.51 0.00 0.00 179.97 179.36 1wpk h ALA 137 N 0.98 1.28 -0.09 2.80 0.00 -0.06 -2.36 119.26 121.81 1wpk h ALA 137 Ca 0.07 -0.30 -0.14 0.00 0.00 0.00 0.00 54.91 54.54 1wpk h ALA 137 Cb 0.86 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 1wpk h ALA 137 CO 0.08 0.48 -0.56 -0.09 0.00 0.00 0.00 179.25 179.16 1wpk h ARG 138 N 0.30 0.28 0.00 0.00 2.43 -1.29 -2.09 114.38 114.01 1wpk h ARG 138 Ca 0.05 -0.18 -0.14 0.00 -0.81 0.00 0.00 59.98 58.91 1wpk h ARG 138 Cb 0.57 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 30.12 1wpk h ARG 138 CO 0.04 0.76 -0.66 -0.09 -1.51 0.00 0.00 179.97 178.51 1wpk h ARG 139 N 0.21 0.00 0.02 0.20 1.12 -1.16 -2.49 114.38 112.29 1wpk h ARG 139 Ca 0.00 0.00 -0.21 0.00 -1.11 0.00 0.00 59.98 58.66 1wpk h ARG 139 Cb 1.05 0.00 -0.02 0.00 -0.01 0.00 0.00 29.97 30.99 1wpk h ARG 139 CO 0.09 0.66 -1.00 1.25 -3.11 0.00 0.00 179.97 177.86 1wpk h LEU 140 N 0.00 0.11 0.01 3.80 5.85 -1.29 -3.05 115.31 120.75 1wpk h LEU 140 Ca -0.01 -0.11 -0.00 0.00 0.84 0.00 0.00 57.88 58.60 1wpk h LEU 140 Cb 1.17 -0.04 0.00 0.00 0.37 0.00 0.00 40.66 42.16 1wpk h LEU 140 CO 0.09 1.04 -0.01 -0.09 -0.34 0.00 0.00 178.44 179.13 1wpk h ARG 141 N 0.03 -0.02 -0.14 1.25 1.12 -1.31 -2.46 114.38 112.85 1wpk h ARG 141 Ca -0.04 0.00 0.02 0.00 -1.11 0.00 0.00 59.98 58.85 1wpk h ARG 141 Cb 1.72 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 31.68 1wpk h ARG 141 CO 0.14 0.55 0.10 1.05 -3.11 0.00 0.00 179.97 178.70 1wpk h GLU 142 N -0.60 0.11 0.11 0.20 -0.00 -1.56 -2.60 114.58 110.24 1wpk h GLU 142 Ca -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 59.36 59.35 1wpk h GLU 142 Cb 0.57 -0.02 0.00 0.00 -0.00 0.00 0.00 28.75 29.30 1wpk h GLU 142 CO 0.00 0.07 -0.05 1.03 -0.00 0.00 0.00 179.01 180.06 1wpk h SER 143 N 0.11 -0.12 -3.90 3.06 0.87 -1.51 -3.39 113.55 108.67 1wpk h SER 143 Ca 0.06 -0.40 -0.63 0.00 -1.23 0.00 0.00 61.79 59.59 1wpk h SER 143 Cb 0.10 0.03 -0.41 0.00 -0.44 0.00 0.00 62.40 61.68 1wpk h SER 143 CO -0.01 0.38 -0.64 -0.76 -0.53 0.00 0.00 176.83 175.27 1wpk s LEU 144 N -9.18 4.10 -0.10 2.23 1.02 -0.93 -5.09 118.68 110.73 1wpk s LEU 144 Ca -0.15 -3.15 -0.11 0.00 0.02 0.00 0.00 54.13 50.75 1wpk s LEU 144 Cb 0.01 -1.51 -0.05 0.00 0.02 0.00 0.00 46.19 44.66 1wpk s LEU 144 CO 0.59 -0.20 0.24 0.00 0.02 0.00 0.00 176.35 177.00 1wpk s ALA 145 N -0.45 3.76 0.00 4.21 0.00 -1.01 -4.70 121.76 123.57 1wpk s ALA 145 Ca 0.19 -0.49 0.00 0.00 0.00 0.00 0.00 51.96 51.66 1wpk s ALA 145 Cb -0.20 -2.18 0.00 0.00 0.00 0.00 0.00 23.12 20.74 1wpk s ALA 145 CO -0.04 0.45 0.01 1.17 0.00 0.00 0.00 175.76 177.35