#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wpk n LYS 2 N 0.00 0.00 -2.82 3.17 4.76 -1.26 -4.75 118.16 117.26 1wpk n LYS 2 Ca 0.00 0.00 -0.36 0.00 -2.87 0.00 0.00 58.31 55.08 1wpk n LYS 2 Cb 0.00 0.00 -0.07 0.00 -1.84 0.00 0.00 35.03 33.12 1wpk n LYS 2 CO 0.00 0.00 0.00 0.21 -1.37 0.00 0.00 177.40 176.24 1wpk s LYS 3 N 0.00 4.47 0.29 1.97 2.47 -1.26 -5.07 119.74 122.61 1wpk s LYS 3 Ca 0.00 1.23 0.04 0.00 -1.56 0.00 0.00 55.97 55.69 1wpk s LYS 3 Cb 0.00 -2.67 -0.02 0.00 -1.46 0.00 0.00 37.83 33.67 1wpk s LYS 3 CO 0.00 0.22 0.43 0.00 0.16 0.00 0.00 175.35 176.16 1wpk s ALA 4 N -1.73 3.95 -0.89 3.13 0.00 -1.26 -5.03 121.76 119.92 1wpk s ALA 4 Ca 0.52 -1.22 -0.01 0.00 0.00 0.00 0.00 51.96 51.25 1wpk s ALA 4 Cb -0.16 -1.80 0.34 0.00 0.00 0.00 0.00 23.12 21.50 1wpk s ALA 4 CO 0.21 0.11 1.92 -2.37 0.00 0.00 0.00 175.76 175.63 1wpk n THR 5 N -1.56 4.41 -0.92 0.00 5.66 -1.26 -4.74 114.28 115.86 1wpk n THR 5 Ca -0.06 -4.91 0.00 0.00 -3.05 0.00 0.00 64.05 56.03 1wpk n THR 5 Cb 0.57 -1.35 0.00 0.00 -1.55 0.00 0.00 70.33 68.00 1wpk n THR 5 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1wpk n LEU 7 N 0.00 0.00 -3.78 0.00 7.99 -1.26 -4.66 117.00 115.28 1wpk n LEU 7 Ca 0.00 0.00 -0.08 0.00 -0.01 0.00 0.00 56.01 55.92 1wpk n LEU 7 Cb 0.10 -0.02 -0.03 0.00 -0.11 0.00 0.00 43.42 43.37 1wpk n LEU 7 CO 0.00 0.00 0.40 0.28 -1.51 0.00 0.00 177.39 176.56 1wpk s THR 8 N -1.14 0.00 0.07 -5.08 -1.32 -1.22 -5.05 115.64 101.91 1wpk s THR 8 Ca 0.00 -0.84 -0.16 0.00 -1.21 0.00 0.00 61.69 59.48 1wpk s THR 8 Cb 0.00 -1.79 -0.14 0.00 -1.51 0.00 0.00 72.50 69.06 1wpk s THR 8 CO 0.00 -0.02 1.32 -0.78 -2.21 0.00 0.00 174.62 172.93 1wpk h ASP 9 N 2.06 0.72 -0.39 8.08 1.82 -1.90 -2.95 116.42 123.85 1wpk h ASP 9 Ca -0.24 -0.57 -0.06 0.00 -0.39 0.00 0.00 57.03 55.78 1wpk h ASP 9 Cb 1.26 -0.21 -0.01 0.00 0.68 0.00 0.00 39.33 41.05 1wpk h ASP 9 CO 0.29 1.16 0.03 -0.78 -1.61 0.00 0.00 179.24 178.32 1wpk h ASP 10 N 0.31 0.65 -0.16 2.28 3.58 -1.95 -2.71 116.42 118.42 1wpk h ASP 10 Ca -0.00 -0.29 0.01 0.00 0.42 0.00 0.00 57.03 57.17 1wpk h ASP 10 Cb 1.07 -0.17 -0.01 0.00 1.72 0.00 0.00 39.33 41.94 1wpk h ASP 10 CO 0.10 0.78 0.11 -0.61 -2.88 0.00 0.00 179.24 176.73 1wpk h GLN 11 N 0.50 0.16 0.59 0.28 5.75 -1.84 -2.63 115.11 117.91 1wpk h GLN 11 Ca 0.11 -0.01 -0.03 0.00 -0.15 0.00 0.00 58.65 58.57 1wpk h GLN 11 Cb 0.43 -0.04 0.01 0.00 1.07 0.00 0.00 27.48 28.95 1wpk h GLN 11 CO 0.01 0.11 -0.28 0.00 -2.65 0.00 0.00 178.83 176.02 1wpk h ARG 12 N 0.17 -0.76 -0.78 1.69 3.08 -1.30 -2.32 114.38 114.15 1wpk h ARG 12 Ca 0.06 0.05 0.23 0.00 0.07 0.00 0.00 59.98 60.39 1wpk h ARG 12 Cb 0.05 0.17 -0.03 0.00 0.08 0.00 0.00 29.97 30.24 1wpk h ARG 12 CO -0.01 -0.48 0.62 2.35 -1.07 0.00 0.00 179.97 181.39 1wpk h TRP 13 N -0.87 0.00 0.34 3.04 -0.00 -1.38 -0.91 115.95 116.17 1wpk h TRP 13 Ca -0.08 0.00 -0.01 0.00 -0.00 0.00 0.00 58.89 58.80 1wpk h TRP 13 Cb 0.64 0.00 -0.01 0.00 -0.00 0.00 0.00 29.16 29.79 1wpk h TRP 13 CO -0.02 0.00 -0.22 0.37 -0.00 0.00 0.00 178.44 178.57 1wpk h GLN 14 N 0.00 -0.52 -0.61 2.65 4.15 -1.22 0.10 115.11 119.66 1wpk h GLN 14 Ca 0.37 0.04 -0.00 0.00 0.77 0.00 0.00 58.65 59.82 1wpk h GLN 14 Cb 1.62 0.12 -0.03 0.00 0.21 0.00 0.00 27.48 29.39 1wpk h GLN 14 CO -0.00 -0.35 0.37 0.77 -1.93 0.00 0.00 178.83 177.69 1wpk h SER 15 N -0.54 0.73 -0.04 -0.69 0.02 -1.12 0.50 113.55 112.41 1wpk h SER 15 Ca -0.03 -0.03 -0.00 0.00 -0.84 0.00 0.00 61.79 60.88 1wpk h SER 15 Cb 0.45 -0.18 -0.00 0.00 0.14 0.00 0.00 62.40 62.81 1wpk h SER 15 CO 0.03 0.55 0.01 0.58 -1.14 0.00 0.00 176.83 176.86 1wpk h VAL 16 N 0.84 1.18 -0.13 2.27 2.07 -1.17 -1.60 116.25 119.71 1wpk h VAL 16 Ca 0.22 -0.53 -0.12 0.00 0.82 0.00 0.00 66.70 67.09 1wpk h VAL 16 Cb -0.04 1.47 -0.01 0.00 -1.52 0.00 0.00 31.29 31.18 1wpk h VAL 16 CO -0.04 0.14 -0.43 -0.07 0.02 0.00 0.00 177.57 177.19 1wpk h LEU 17 N -0.15 0.33 -0.27 2.57 -0.00 -0.43 -2.36 115.31 115.00 1wpk h LEU 17 Ca 0.01 -0.14 0.00 0.00 -0.00 0.00 0.00 57.88 57.75 1wpk h LEU 17 Cb 0.22 -0.09 0.00 0.00 -0.00 0.00 0.00 40.66 40.79 1wpk h LEU 17 CO -0.00 0.72 0.00 0.00 -0.00 0.00 0.00 178.44 179.16 1wpk n ALA 18 N -2.48 1.71 -2.57 1.53 0.00 0.17 -4.86 120.51 114.02 1wpk n ALA 18 Ca -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.36 1wpk n ALA 18 Cb 0.50 -1.31 -0.00 0.00 0.00 0.00 0.00 19.45 18.64 1wpk n ALA 18 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 1wpk n ARG 19 N -1.81 -2.70 -1.56 0.00 1.85 -0.62 -4.78 116.66 107.04 1wpk n ARG 19 Ca 0.03 0.22 -0.43 0.00 -1.00 0.00 0.00 57.85 56.67 1wpk n ARG 19 Cb 0.21 -4.76 -0.04 0.00 -1.05 0.00 0.00 32.46 26.82 1wpk n ARG 19 CO 0.00 0.00 0.00 -3.47 -0.01 0.00 0.00 177.63 174.15 1wpk n ASP 20 N -1.66 2.82 0.16 2.89 -0.08 -1.22 -4.80 116.55 114.65 1wpk n ASP 20 Ca -0.05 0.07 0.12 0.00 -1.51 0.00 0.00 54.79 53.42 1wpk n ASP 20 Cb 0.54 -1.51 0.56 0.00 2.34 0.00 0.00 41.12 43.06 1wpk n ASP 20 CO 0.00 0.00 0.00 -2.65 0.12 0.00 0.00 177.20 174.67 1wpk n PRO 21 N 8.73 0.17 -1.02 -0.67 -0.02 -1.26 -2.08 135.00 138.85 1wpk n PRO 21 Ca 0.34 0.56 -0.21 0.00 -2.02 0.00 0.00 63.50 62.17 1wpk n PRO 21 Cb 0.43 -1.94 0.13 0.00 -0.02 0.00 0.00 33.50 32.10 1wpk n PRO 21 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 1wpk n ASN 22 N -2.28 4.25 -1.80 2.55 4.13 -1.26 -4.41 115.26 116.44 1wpk n ASN 22 Ca -0.00 -3.34 -0.08 0.00 1.68 0.00 0.00 54.58 52.84 1wpk n ASN 22 Cb 0.11 -0.82 0.22 0.00 -1.54 0.00 0.00 39.78 37.76 1wpk n ASN 22 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1wpk n ALA 23 N -0.76 4.34 -1.55 5.41 0.00 -0.88 -4.91 120.51 122.16 1wpk n ALA 23 Ca 0.49 -1.93 -0.18 0.00 0.00 0.00 0.00 53.44 51.83 1wpk n ALA 23 Cb 1.31 -1.24 -0.09 0.00 0.00 0.00 0.00 19.45 19.43 1wpk n ALA 23 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1wpk n ASP 24 N -0.22 1.40 0.00 0.00 -0.08 -1.26 0.79 116.55 117.18 1wpk n ASP 24 Ca 0.36 -1.22 0.00 0.00 -1.51 0.00 0.00 54.79 52.42 1wpk n ASP 24 Cb 1.23 -1.49 0.00 0.00 2.34 0.00 0.00 41.12 43.20 1wpk n ASP 24 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1wpk n GLY 25 N 6.54 0.81 0.00 0.27 0.00 -1.26 -5.07 105.19 106.48 1wpk n GLY 25 Ca 0.49 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.51 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 -3.64 1.61 4.71 0.24 -4.87 120.64 118.69 1wpk n GLU 26 Ca 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 57.16 57.09 1wpk n GLU 26 Cb 0.00 -0.66 -0.07 0.00 -1.01 0.00 0.00 31.44 29.70 1wpk n GLU 26 CO 0.00 0.00 0.00 -0.59 0.09 0.00 0.00 177.13 176.63 1wpk s PHE 27 N -0.44 -0.27 -0.03 -0.32 -0.12 -1.19 -4.77 117.98 110.84 1wpk s PHE 27 Ca 0.00 0.65 -0.18 0.00 -0.05 0.00 0.00 56.93 57.36 1wpk s PHE 27 Cb 0.00 0.42 -0.05 0.00 -0.63 0.00 0.00 43.02 42.76 1wpk s PHE 27 CO 0.00 -0.14 0.49 0.14 -0.05 0.00 0.00 175.22 175.66 1wpk s VAL 28 N 0.05 5.02 -0.32 -2.49 -7.23 0.28 -3.90 120.40 111.81 1wpk s VAL 28 Ca 0.05 1.01 -0.20 0.00 -1.81 0.00 0.00 61.98 61.03 1wpk s VAL 28 Cb -0.05 -3.82 -0.01 0.00 0.56 0.00 0.00 36.38 33.07 1wpk s VAL 28 CO -0.10 0.45 0.62 -0.36 -0.31 0.00 0.00 175.10 175.40 1wpk s PHE 29 N -0.29 3.20 -0.12 2.82 0.08 -1.26 -0.98 117.98 121.43 1wpk s PHE 29 Ca 0.27 0.49 -0.22 0.00 0.12 0.00 0.00 56.93 57.59 1wpk s PHE 29 Cb -0.17 -3.01 -0.03 0.00 -0.57 0.00 0.00 43.02 39.24 1wpk s PHE 29 CO 0.14 -0.51 0.64 0.00 -0.10 0.00 0.00 175.22 175.38 1wpk s ALA 30 N 2.61 3.43 -0.28 5.36 0.00 -0.38 -4.05 121.76 128.44 1wpk s ALA 30 Ca 0.24 -0.05 -0.11 0.00 0.00 0.00 0.00 51.96 52.05 1wpk s ALA 30 Cb -0.15 -2.90 -0.04 0.00 0.00 0.00 0.00 23.12 20.02 1wpk s ALA 30 CO 0.13 -0.22 0.18 0.08 0.00 0.00 0.00 175.76 175.92 1wpk s VAL 31 N 1.11 5.18 -0.05 0.00 1.01 0.38 0.16 120.40 128.20 1wpk s VAL 31 Ca 0.33 0.08 0.13 0.00 0.00 0.00 0.00 61.98 62.51 1wpk s VAL 31 Cb -0.17 -3.49 -0.11 0.00 0.00 0.00 0.00 36.38 32.62 1wpk s VAL 31 CO 0.14 0.23 1.14 -0.09 0.00 0.00 0.00 175.10 176.52 1wpk h ARG 32 N 8.37 0.00 -0.09 2.72 1.12 -1.86 0.90 114.38 125.54 1wpk h ARG 32 Ca -0.35 0.00 -0.15 0.00 -1.11 0.00 0.00 59.98 58.37 1wpk h ARG 32 Cb 1.18 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 31.13 1wpk h ARG 32 CO 0.56 0.60 -0.61 1.79 -3.11 0.00 0.00 179.97 179.20 1wpk h THR 33 N 0.00 1.38 0.00 0.20 1.35 -1.93 -3.33 112.91 110.58 1wpk h THR 33 Ca -0.08 -1.97 -0.14 0.00 -0.55 0.00 0.00 66.41 63.66 1wpk h THR 33 Cb 1.64 1.98 -0.03 0.00 -1.73 0.00 0.00 68.15 70.01 1wpk h THR 33 CO 0.08 0.59 -1.65 0.35 -0.25 0.00 0.00 175.52 174.64 1wpk n THR 34 N -3.88 0.54 -1.88 6.82 -2.24 -1.25 -5.03 114.28 107.37 1wpk n THR 34 Ca -0.03 -0.39 0.00 0.00 -2.27 0.00 0.00 64.05 61.36 1wpk n THR 34 Cb 0.62 -0.52 0.00 0.00 -2.10 0.00 0.00 70.33 68.34 1wpk n THR 34 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1wpk n GLY 35 N 2.27 0.85 3.18 3.38 0.00 0.31 -4.93 105.19 110.25 1wpk n GLY 35 Ca -0.13 -0.62 -0.21 0.00 0.00 0.00 0.00 46.02 45.05 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 -2.49 1.29 0.00 -0.61 -4.36 -0.86 0.18 121.20 114.34 1wpk s ILE 36 Ca 0.00 -1.13 0.00 0.00 -0.26 0.00 0.00 60.65 59.26 1wpk s ILE 36 Cb 0.00 -1.16 0.00 0.00 1.25 0.00 0.00 42.46 42.55 1wpk s ILE 36 CO 0.00 0.01 0.00 2.22 0.24 0.00 0.00 174.94 177.41 1wpk n PHE 37 N 1.73 -0.51 -2.65 1.37 1.16 0.21 0.14 117.46 118.91 1wpk n PHE 37 Ca -0.18 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 0.04 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 -1.87 2.44 0.24 3.97 1.81 -1.18 -1.45 118.95 122.92 1wpk s ARG 39 Ca 0.00 -0.85 -0.09 0.00 -1.72 0.00 0.00 55.73 53.06 1wpk s ARG 39 Cb 0.00 -2.48 0.37 0.00 -0.45 0.00 0.00 34.95 32.39 1wpk s ARG 39 CO 0.00 -0.79 1.62 -1.35 -0.68 0.00 0.00 175.30 174.10 1wpk h PRO 40 N 0.02 0.04 0.00 3.54 0.11 -1.77 -3.38 132.00 130.55 1wpk h PRO 40 Ca -0.41 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.70 1wpk h PRO 40 Cb 1.29 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.39 1wpk h PRO 40 CO 0.50 0.03 0.00 0.43 -0.21 0.00 0.00 178.00 178.75 1wpk n SER 41 N -5.43 0.00 -1.13 -2.05 7.64 -1.26 -3.17 113.62 108.23 1wpk n SER 41 Ca 0.12 0.00 0.14 0.00 1.01 0.00 0.00 58.87 60.13 1wpk n SER 41 Cb 0.43 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.55 1wpk n SER 41 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1wpk n ARG 43 N -3.83 0.00 -2.82 0.00 0.00 -1.26 -4.56 116.66 104.19 1wpk n ARG 43 Ca -0.07 -0.83 -0.38 0.00 -0.00 0.00 0.00 57.85 56.56 1wpk n ARG 43 Cb 0.54 0.42 -0.06 0.00 -0.00 0.00 0.00 32.46 33.35 1wpk n ARG 43 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1wpk s ALA 44 N 0.00 3.29 -0.59 2.89 0.00 -1.26 -4.96 121.76 121.13 1wpk s ALA 44 Ca 0.00 0.51 -0.26 0.00 0.00 0.00 0.00 51.96 52.21 1wpk s ALA 44 Cb 0.00 -3.14 -0.04 0.00 0.00 0.00 0.00 23.12 19.94 1wpk s ALA 44 CO 0.00 0.21 2.07 1.03 0.00 0.00 0.00 175.76 179.07 1wpk s ARG 45 N -1.71 2.40 -0.17 0.00 0.52 -1.26 -4.90 118.95 113.83 1wpk s ARG 45 Ca 0.46 0.83 -0.10 0.00 -0.52 0.00 0.00 55.73 56.39 1wpk s ARG 45 Cb -0.21 -4.51 0.06 0.00 0.52 0.00 0.00 34.95 30.81 1wpk s ARG 45 CO 0.26 -3.02 0.43 -1.01 0.02 0.00 0.00 175.30 171.98 1wpk s HIS 46 N 10.42 -0.61 0.03 -0.53 3.76 -1.26 -5.07 115.29 122.03 1wpk s HIS 46 Ca 0.79 1.32 0.00 0.00 -0.15 0.00 0.00 55.06 57.01 1wpk s HIS 46 Cb -0.14 0.27 0.00 0.00 1.11 0.00 0.00 32.58 33.83 1wpk s HIS 46 CO 0.21 -0.34 0.00 0.00 -0.85 0.00 0.00 174.74 173.76 1wpk n ALA 47 N 4.10 -2.01 -0.99 -1.40 0.00 -1.26 -4.92 120.51 114.02 1wpk n ALA 47 Ca -0.22 0.49 -0.04 0.00 0.00 0.00 0.00 53.44 53.68 1wpk n ALA 47 Cb 0.56 -1.48 0.05 0.00 0.00 0.00 0.00 19.45 18.57 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 1.85 0.00 -2.88 0.00 4.32 -1.26 -4.56 117.00 114.47 1wpk n LEU 48 Ca 0.00 -0.21 -0.26 0.00 -0.02 0.00 0.00 56.01 55.52 1wpk n LEU 48 Cb 0.00 -0.19 -0.07 0.00 -1.62 0.00 0.00 43.42 41.54 1wpk n LEU 48 CO 0.00 -1.30 2.56 -1.14 -1.22 0.00 0.00 177.39 176.29 1wpk n ARG 49 N -2.22 2.72 0.00 3.23 0.63 -1.26 -3.03 116.66 116.74 1wpk n ARG 49 Ca 0.03 -1.61 0.00 0.00 -0.92 0.00 0.00 57.85 55.35 1wpk n ARG 49 Cb 0.11 -2.44 0.00 0.00 0.45 0.00 0.00 32.46 30.58 1wpk n ARG 49 CO 0.00 0.00 0.00 -0.85 -2.51 0.00 0.00 177.63 174.27 1wpk n GLU 50 N 3.38 0.00 -1.02 -0.14 0.28 -1.26 -4.95 120.64 116.93 1wpk n GLU 50 Ca 0.58 0.00 -0.10 0.00 -0.16 0.00 0.00 57.16 57.49 1wpk n GLU 50 Cb 0.39 0.00 0.27 0.00 1.43 0.00 0.00 31.44 33.53 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 -0.81 4.52 -4.31 -1.84 3.02 -1.17 -4.91 115.26 109.76 1wpk n ASN 51 Ca 0.00 -3.23 -0.31 0.00 -0.03 0.00 0.00 54.58 51.00 1wpk n ASN 51 Cb 0.00 -0.76 -0.16 0.00 -0.61 0.00 0.00 39.78 38.25 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 -2.92 2.20 0.39 2.41 0.11 -1.19 -3.60 120.40 117.80 1wpk s VAL 52 Ca 0.53 -1.03 0.08 0.00 -2.93 0.00 0.00 61.98 58.62 1wpk s VAL 52 Cb 0.43 -1.79 -0.03 0.00 -1.53 0.00 0.00 36.38 33.46 1wpk s VAL 52 CO 0.12 0.58 0.32 -0.44 -3.33 0.00 0.00 175.10 172.35 1wpk s SER 53 N -0.39 5.05 -0.04 3.54 0.01 0.12 -4.93 113.70 117.07 1wpk s SER 53 Ca 0.03 -0.70 0.03 0.00 1.31 0.00 0.00 55.95 56.63 1wpk s SER 53 Cb -0.12 -0.69 0.00 0.00 0.21 0.00 0.00 66.02 65.42 1wpk s SER 53 CO 0.01 -0.53 -0.13 -0.36 0.41 0.00 0.00 173.24 172.65 1wpk s PHE 54 N -2.43 1.32 -0.01 2.43 0.08 -1.26 -1.25 117.98 116.86 1wpk s PHE 54 Ca 0.45 -0.37 -0.01 0.00 0.12 0.00 0.00 56.93 57.12 1wpk s PHE 54 Cb -0.03 -0.92 0.00 0.00 -0.57 0.00 0.00 43.02 41.50 1wpk s PHE 54 CO 0.27 -0.15 0.02 0.71 -0.10 0.00 0.00 175.22 175.97 1wpk s TYR 55 N 0.18 -0.02 0.13 0.36 2.02 -0.15 -4.92 117.35 114.95 1wpk s TYR 55 Ca -0.05 0.06 -0.14 0.00 -0.37 0.00 0.00 57.07 56.58 1wpk s TYR 55 Cb -0.11 -0.01 -0.01 0.00 -0.40 0.00 0.00 41.96 41.43 1wpk s TYR 55 CO 0.01 -0.02 1.56 0.00 -1.57 0.00 0.00 175.55 175.54 1wpk h ALA 56 N 6.20 0.58 -2.39 3.71 0.00 -1.87 0.79 119.26 126.28 1wpk h ALA 56 Ca -0.26 -0.29 -0.49 0.00 0.00 0.00 0.00 54.91 53.87 1wpk h ALA 56 Cb 1.20 -0.15 -0.13 0.00 0.00 0.00 0.00 17.79 18.71 1wpk h ALA 56 CO 0.50 0.41 -0.51 1.21 0.00 0.00 0.00 179.25 180.86 1wpk s ASN 57 N -6.34 2.03 0.12 0.00 2.47 -1.26 -4.41 114.94 107.55 1wpk s ASN 57 Ca -0.13 -1.71 -0.06 0.00 0.42 0.00 0.00 52.86 51.39 1wpk s ASN 57 Cb 0.11 0.54 -0.11 0.00 -1.45 0.00 0.00 41.25 40.33 1wpk s ASN 57 CO 0.81 -1.01 1.29 0.00 -3.72 0.00 0.00 177.10 174.48 1wpk h ALA 58 N 2.03 0.34 -0.07 1.71 0.00 -1.99 -3.09 119.26 118.19 1wpk h ALA 58 Ca -0.29 -0.70 0.01 0.00 0.00 0.00 0.00 54.91 53.93 1wpk h ALA 58 Cb 1.25 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 19.03 1wpk h ALA 58 CO 0.45 0.79 0.05 0.66 0.00 0.00 0.00 179.25 181.20 1wpk h SER 59 N 0.26 0.04 0.05 0.00 4.64 -1.97 1.05 113.55 117.62 1wpk h SER 59 Ca -0.08 -0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.23 1wpk h SER 59 Cb 1.58 -0.01 0.00 0.00 -0.31 0.00 0.00 62.40 63.66 1wpk h SER 59 CO 0.17 0.03 -0.02 -0.33 -0.87 0.00 0.00 176.83 175.80 1wpk h GLU 60 N 0.04 -0.06 -0.11 4.77 4.39 -1.97 -2.50 114.58 119.13 1wpk h GLU 60 Ca 0.03 0.00 -0.11 0.00 0.34 0.00 0.00 59.36 59.62 1wpk h GLU 60 Cb 0.06 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.73 1wpk h GLU 60 CO -0.00 0.57 -0.36 0.00 -1.16 0.00 0.00 179.01 178.05 1wpk h ALA 61 N -0.04 0.20 -0.48 3.43 0.00 -1.42 -2.95 119.26 117.99 1wpk h ALA 61 Ca -0.01 -0.45 0.04 0.00 0.00 0.00 0.00 54.91 54.49 1wpk h ALA 61 Cb 0.66 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.39 1wpk h ALA 61 CO 0.01 0.27 0.25 1.25 0.00 0.00 0.00 179.25 181.04 1wpk h LEU 62 N 0.03 0.38 -1.13 0.00 6.46 1.00 -2.07 115.31 119.98 1wpk h LEU 62 Ca -0.01 0.02 0.03 0.00 -0.12 0.00 0.00 57.88 57.80 1wpk h LEU 62 Cb 0.99 -0.05 -0.05 0.00 -0.73 0.00 0.00 40.66 40.81 1wpk h LEU 62 CO 0.08 0.27 0.59 0.00 -0.62 0.00 0.00 178.44 178.76 1wpk h ALA 63 N 1.24 1.42 0.00 1.25 0.00 -1.49 -0.33 119.26 121.35 1wpk h ALA 63 Ca 0.20 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 1wpk h ALA 63 Cb 0.09 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 17.55 1wpk h ALA 63 CO -0.13 0.50 -0.02 0.00 0.00 0.00 0.00 179.25 179.61 1wpk h ALA 64 N 1.47 1.21 0.00 0.00 0.00 -1.20 -3.45 119.26 117.29 1wpk h ALA 64 Ca 0.35 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.25 1wpk h ALA 64 Cb -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.78 1wpk h ALA 64 CO -0.10 0.02 0.00 0.41 0.00 0.00 0.00 179.25 179.58 1wpk n GLY 65 N -1.01 0.68 2.88 0.00 0.00 -0.14 -5.12 105.19 102.47 1wpk n GLY 65 Ca -0.03 -0.46 -0.15 0.00 0.00 0.00 0.00 46.02 45.39 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 -0.62 0.22 0.16 1.61 0.08 -1.16 -4.88 117.98 113.38 1wpk s PHE 66 Ca 0.00 -0.02 -0.30 0.00 0.12 0.00 0.00 56.93 56.73 1wpk s PHE 66 Cb 0.00 -0.21 -0.07 0.00 -0.57 0.00 0.00 43.02 42.17 1wpk s PHE 66 CO 0.00 -0.04 0.97 1.03 -0.10 0.00 0.00 175.22 177.08 1wpk s ARG 67 N 0.28 4.73 0.34 0.44 0.52 0.13 -4.25 118.95 121.15 1wpk s ARG 67 Ca -0.03 1.50 -0.26 0.00 -0.52 0.00 0.00 55.73 56.42 1wpk s ARG 67 Cb -0.05 -3.33 -0.09 0.00 0.52 0.00 0.00 34.95 32.00 1wpk s ARG 67 CO -0.01 0.29 1.02 -1.25 0.02 0.00 0.00 175.30 175.37 1wpk s PRO 68 N -0.43 4.44 -0.28 3.54 0.04 -1.26 0.65 135.00 141.70 1wpk s PRO 68 Ca 0.45 1.51 -0.04 0.00 0.04 0.00 0.00 61.00 62.97 1wpk s PRO 68 Cb -0.25 -2.80 0.02 0.00 0.04 0.00 0.00 34.50 31.51 1wpk s PRO 68 CO 0.31 0.11 0.01 0.00 0.04 0.00 0.00 177.00 177.47 1wpk n LYS 70 N 4.74 0.83 -1.02 0.00 2.85 -1.26 -3.11 118.16 121.20 1wpk n LYS 70 Ca -0.15 0.00 -0.01 0.00 -1.05 0.00 0.00 58.31 57.10 1wpk n LYS 70 Cb 0.47 0.00 -0.00 0.00 -0.65 0.00 0.00 35.03 34.84 1wpk n LYS 70 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 177.40 175.22 1wpk n ARG 71 N -0.42 -0.69 -2.55 -1.58 0.63 -1.26 -4.85 116.66 105.94 1wpk n ARG 71 Ca 0.00 0.22 -0.04 0.00 -0.92 0.00 0.00 57.85 57.11 1wpk n ARG 71 Cb 0.00 -3.78 0.05 0.00 0.45 0.00 0.00 32.46 29.18 1wpk n ARG 71 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1wpk n GLN 73 N -0.56 -2.87 -0.47 0.00 6.02 -1.26 -3.54 117.38 114.69 1wpk n GLN 73 Ca 0.14 2.41 -0.08 0.00 -0.01 0.00 0.00 57.00 59.46 1wpk n GLN 73 Cb 0.86 -5.32 0.06 0.00 1.02 0.00 0.00 30.24 26.86 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 0.24 -0.53 -2.88 -1.09 -0.04 -1.26 -4.43 135.00 125.02 1wpk n PRO 74 Ca 0.05 -0.54 -0.20 0.00 -0.04 0.00 0.00 63.50 62.78 1wpk n PRO 74 Cb 0.24 -0.38 0.05 0.00 -0.04 0.00 0.00 33.50 33.37 1wpk n PRO 74 CO 0.00 0.00 0.00 -2.00 -0.04 0.00 0.00 175.50 173.46 1wpk s GLU 75 N -3.76 2.45 -0.06 0.54 2.12 -1.26 -5.00 118.70 113.73 1wpk s GLU 75 Ca 0.20 -1.24 -0.03 0.00 0.36 0.00 0.00 54.97 54.26 1wpk s GLU 75 Cb -0.01 -2.61 0.04 0.00 0.26 0.00 0.00 34.13 31.81 1wpk s GLU 75 CO 0.14 -0.71 0.14 0.15 -0.54 0.00 0.00 175.26 174.44 1wpk s LYS 76 N -4.65 0.08 0.00 4.30 1.02 -1.26 -5.00 119.74 114.23 1wpk s LYS 76 Ca 0.59 0.36 0.00 0.00 0.02 0.00 0.00 55.97 56.94 1wpk s LYS 76 Cb -0.08 -0.19 0.00 0.00 -0.52 0.00 0.00 37.83 37.04 1wpk s LYS 76 CO 0.38 -0.17 0.00 0.00 -0.92 0.00 0.00 175.35 174.64 1wpk n ALA 77 N 4.23 0.54 -2.68 5.17 0.00 -1.26 -5.12 120.51 121.39 1wpk n ALA 77 Ca -0.26 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.16 1wpk n ALA 77 Cb 0.51 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.95 1wpk n ALA 77 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1wpk n ASN 78 N -2.37 -6.46 -0.05 0.00 4.13 -1.26 -5.02 115.26 104.23 1wpk n ASN 78 Ca 0.00 1.41 -0.03 0.00 1.68 0.00 0.00 54.58 57.64 1wpk n ASN 78 Cb 0.00 -5.29 -0.01 0.00 -1.54 0.00 0.00 39.78 32.94 1wpk n ASN 78 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1wpk h ALA 79 N 3.23 0.00 -2.91 5.41 0.00 -2.05 -3.44 119.26 119.49 1wpk h ALA 79 Ca -0.11 -0.39 -0.61 0.00 0.00 0.00 0.00 54.91 53.79 1wpk h ALA 79 Cb 0.25 0.31 -0.41 0.00 0.00 0.00 0.00 17.79 17.95 1wpk h ALA 79 CO 0.08 0.31 -0.68 -1.14 0.00 0.00 0.00 179.25 177.82 1wpk s GLN 80 N -1.78 2.01 0.63 0.00 0.74 -1.26 -5.11 119.66 114.88 1wpk s GLN 80 Ca -0.09 -2.96 -0.16 0.00 0.05 0.00 0.00 55.36 52.20 1wpk s GLN 80 Cb 0.01 -2.87 -0.02 0.00 1.10 0.00 0.00 33.01 31.23 1wpk s GLN 80 CO 0.13 -1.30 1.11 -1.14 -0.55 0.00 0.00 175.29 173.54 1wpk s GLN 81 N -0.96 2.98 0.13 1.67 0.74 -1.26 -5.05 119.66 117.91 1wpk s GLN 81 Ca 0.26 1.41 0.08 0.00 0.05 0.00 0.00 55.36 57.17 1wpk s GLN 81 Cb -0.04 -1.97 -0.04 0.00 1.10 0.00 0.00 33.01 32.06 1wpk s GLN 81 CO -0.16 -1.11 -0.11 -1.01 -0.55 0.00 0.00 175.29 172.35 1wpk s HIS 82 N -2.23 2.68 0.41 1.67 3.76 -1.26 -5.02 115.29 115.30 1wpk s HIS 82 Ca 0.68 -0.19 0.10 0.00 -0.15 0.00 0.00 55.06 55.49 1wpk s HIS 82 Cb -0.21 -1.37 0.87 0.00 1.11 0.00 0.00 32.58 32.99 1wpk s HIS 82 CO 0.38 0.45 1.99 0.07 -0.85 0.00 0.00 174.74 176.78 1wpk h ARG 83 N 3.36 0.30 0.00 1.40 0.11 -2.01 -1.65 114.38 115.89 1wpk h ARG 83 Ca -0.48 -0.04 -0.09 0.00 0.10 0.00 0.00 59.98 59.46 1wpk h ARG 83 Cb 1.18 -0.05 -0.01 0.00 1.11 0.00 0.00 29.97 32.19 1wpk h ARG 83 CO 0.52 0.32 -0.44 1.25 0.10 0.00 0.00 179.97 181.73 1wpk h LEU 84 N 0.30 0.00 -0.60 0.08 6.46 -1.95 -2.77 115.31 116.83 1wpk h LEU 84 Ca 0.07 0.00 -0.15 0.00 -0.12 0.00 0.00 57.88 57.68 1wpk h LEU 84 Cb 0.19 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 40.11 1wpk h LEU 84 CO 0.00 0.44 -0.56 -0.78 -0.62 0.00 0.00 178.44 176.92 1wpk h ASP 85 N 0.00 0.46 0.14 1.25 3.58 -1.71 -2.33 116.42 117.80 1wpk h ASP 85 Ca -0.00 -0.25 -0.01 0.00 0.42 0.00 0.00 57.03 57.19 1wpk h ASP 85 Cb 0.93 -0.13 0.00 0.00 1.72 0.00 0.00 39.33 41.85 1wpk h ASP 85 CO 0.06 0.92 -0.07 0.11 -2.88 0.00 0.00 179.24 177.38 1wpk h LYS 86 N 0.31 -0.18 -0.75 0.28 1.57 -1.38 -2.95 116.57 113.47 1wpk h LYS 86 Ca 0.00 0.01 0.08 0.00 -1.87 0.00 0.00 60.65 58.87 1wpk h LYS 86 Cb 1.08 0.04 -0.05 0.00 0.08 0.00 0.00 32.23 33.38 1wpk h LYS 86 CO 0.10 0.28 0.49 -0.84 -0.57 0.00 0.00 179.45 178.92 1wpk h ILE 87 N -0.79 0.99 -0.84 1.86 -0.00 -1.56 -0.77 117.51 116.40 1wpk h ILE 87 Ca -0.02 -0.26 -0.02 0.00 -0.00 0.00 0.00 64.86 64.56 1wpk h ILE 87 Cb 0.54 0.18 -0.04 0.00 -0.00 0.00 0.00 36.82 37.50 1wpk h ILE 87 CO 0.03 0.14 0.44 0.74 -0.00 0.00 0.00 178.15 179.49 1wpk h THR 88 N 0.75 1.25 -0.12 0.16 2.02 -1.46 0.27 112.91 115.78 1wpk h THR 88 Ca 0.33 -0.66 -0.12 0.00 0.77 0.00 0.00 66.41 66.73 1wpk h THR 88 Cb 0.33 0.15 -0.01 0.00 -1.74 0.00 0.00 68.15 66.87 1wpk h THR 88 CO -0.12 0.29 -0.46 -0.74 0.37 0.00 0.00 175.52 174.87 1wpk h HIS 89 N 1.18 0.35 -0.14 3.16 2.76 -1.01 -3.01 115.15 118.44 1wpk h HIS 89 Ca 0.29 -0.11 -0.22 0.00 -2.20 0.00 0.00 60.37 58.13 1wpk h HIS 89 Cb 0.07 -0.07 0.01 0.00 1.55 0.00 0.00 27.41 28.96 1wpk h HIS 89 CO 0.01 0.70 -0.79 0.00 -1.30 0.00 0.00 177.93 176.55 1wpk h ALA 90 N 1.28 0.32 -0.01 5.26 0.00 -0.49 -2.62 119.26 123.00 1wpk h ALA 90 Ca 0.02 -0.61 0.03 0.00 0.00 0.00 0.00 54.91 54.34 1wpk h ALA 90 Cb 0.90 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.65 1wpk h ALA 90 CO 0.07 0.69 -0.16 0.00 0.00 0.00 0.00 179.25 179.86 1wpk h ARG 92 N -0.26 0.00 -0.11 0.00 0.11 -1.61 0.11 114.38 112.63 1wpk h ARG 92 Ca 0.05 -0.00 -0.06 0.00 0.10 0.00 0.00 59.98 60.07 1wpk h ARG 92 Cb 0.33 -0.00 -0.00 0.00 1.11 0.00 0.00 29.97 31.40 1wpk h ARG 92 CO -0.16 0.32 -0.16 1.25 0.10 0.00 0.00 179.97 181.32 1wpk h LEU 93 N 0.00 0.34 -0.34 0.08 7.12 -0.95 -3.26 115.31 118.30 1wpk h LEU 93 Ca -0.00 -0.52 -0.19 0.00 0.13 0.00 0.00 57.88 57.30 1wpk h LEU 93 Cb 0.56 -0.10 0.00 0.00 -0.53 0.00 0.00 40.66 40.59 1wpk h LEU 93 CO 0.04 0.79 -0.67 0.25 -0.13 0.00 0.00 178.44 178.73 1wpk h LEU 94 N -0.11 0.74 -8.80 2.25 6.46 -0.33 -3.42 115.31 112.10 1wpk h LEU 94 Ca 0.01 -0.45 -0.53 0.00 -0.12 0.00 0.00 57.88 56.79 1wpk h LEU 94 Cb 0.71 -0.22 0.00 0.00 -0.73 0.00 0.00 40.66 40.43 1wpk h LEU 94 CO 0.04 1.21 1.55 -0.70 -0.62 0.00 0.00 178.44 179.92 1wpk s GLU 95 N -3.85 2.66 0.00 1.25 2.12 0.37 -4.78 118.70 116.48 1wpk s GLU 95 Ca -0.08 1.71 -0.29 0.00 0.36 0.00 0.00 54.97 56.67 1wpk s GLU 95 Cb 0.10 -4.47 0.10 0.00 0.26 0.00 0.00 34.13 30.12 1wpk s GLU 95 CO 0.87 -2.64 0.96 -1.14 -0.54 0.00 0.00 175.26 172.77 1wpk s GLN 96 N 7.21 0.81 0.32 4.30 0.74 -1.26 -4.90 119.66 126.88 1wpk s GLN 96 Ca 0.98 -0.35 0.06 0.00 0.05 0.00 0.00 55.36 56.10 1wpk s GLN 96 Cb -0.25 0.34 0.54 0.00 1.10 0.00 0.00 33.01 34.74 1wpk s GLN 96 CO 0.31 -0.36 1.79 0.93 -0.55 0.00 0.00 175.29 177.40 1wpk h GLU 97 N 2.00 0.36 -6.51 1.67 5.08 -2.00 -3.43 114.58 111.76 1wpk h GLU 97 Ca -0.21 -0.12 -0.53 0.00 -1.00 0.00 0.00 59.36 57.50 1wpk h GLU 97 Cb 1.23 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.43 1wpk h GLU 97 CO 0.29 0.57 0.38 0.99 -1.00 0.00 0.00 179.01 180.24 1wpk s THR 98 N -4.53 4.57 -0.14 1.13 2.01 -1.26 -4.99 115.64 112.43 1wpk s THR 98 Ca -0.06 2.00 -0.29 0.00 0.31 0.00 0.00 61.69 63.65 1wpk s THR 98 Cb 0.14 -4.28 -0.04 0.00 0.01 0.00 0.00 72.50 68.33 1wpk s THR 98 CO 0.77 0.24 1.70 -2.16 -0.69 0.00 0.00 174.62 174.48 1wpk s PRO 99 N 0.42 3.91 0.22 4.92 0.04 -1.26 -5.00 135.00 138.24 1wpk s PRO 99 Ca 0.50 1.95 0.09 0.00 0.04 0.00 0.00 61.00 63.57 1wpk s PRO 99 Cb -0.23 -4.05 -0.04 0.00 0.04 0.00 0.00 34.50 30.22 1wpk s PRO 99 CO 0.29 -1.17 -0.03 0.08 0.04 0.00 0.00 177.00 176.21 1wpk s VAL 100 N 4.96 3.42 0.38 -0.36 1.01 -1.26 -5.13 120.40 123.42 1wpk s VAL 100 Ca 0.75 -1.73 -0.04 0.00 0.00 0.00 0.00 61.98 60.97 1wpk s VAL 100 Cb -0.30 -2.76 -0.04 0.00 0.00 0.00 0.00 36.38 33.28 1wpk s VAL 100 CO 0.30 -0.23 0.65 -0.89 0.00 0.00 0.00 175.10 174.93 1wpk s THR 101 N -2.00 4.99 0.14 3.92 2.01 -1.26 -5.01 115.64 118.43 1wpk s THR 101 Ca 0.28 -0.02 -0.09 0.00 0.31 0.00 0.00 61.69 62.17 1wpk s THR 101 Cb -0.08 -3.82 -0.11 0.00 0.01 0.00 0.00 72.50 68.50 1wpk s THR 101 CO 0.18 -0.60 1.40 0.17 -0.69 0.00 0.00 174.62 175.08 1wpk h LEU 102 N 0.83 0.85 -2.19 4.42 -0.00 -2.01 -3.05 115.31 114.16 1wpk h LEU 102 Ca -0.48 -0.50 0.00 0.00 -0.00 0.00 0.00 57.88 56.90 1wpk h LEU 102 Cb 1.20 -0.25 -0.00 0.00 -0.00 0.00 0.00 40.66 41.62 1wpk h LEU 102 CO 0.63 1.28 0.00 1.05 -0.00 0.00 0.00 178.44 181.40 1wpk h GLU 103 N 0.55 0.00 -0.42 0.17 4.11 -1.98 -2.10 114.58 114.90 1wpk h GLU 103 Ca -0.01 0.00 0.06 0.00 0.07 0.00 0.00 59.36 59.47 1wpk h GLU 103 Cb 1.24 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.44 1wpk h GLU 103 CO 0.13 0.00 0.13 0.00 0.07 0.00 0.00 179.01 179.34 1wpk h ALA 104 N 2.00 0.49 -0.16 1.06 0.00 -1.94 0.31 119.26 121.02 1wpk h ALA 104 Ca 0.00 0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.94 1wpk h ALA 104 Cb 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1wpk h ALA 104 CO -0.00 -0.26 -0.05 -0.07 0.00 0.00 0.00 179.25 178.87 1wpk h LEU 105 N 0.29 0.21 -1.30 0.00 -0.00 -1.52 0.05 115.31 113.04 1wpk h LEU 105 Ca 0.20 -0.03 -0.06 0.00 -0.00 0.00 0.00 57.88 57.99 1wpk h LEU 105 Cb 0.21 -0.05 -0.01 0.00 -0.00 0.00 0.00 40.66 40.81 1wpk h LEU 105 CO -0.22 0.30 -0.27 0.00 -0.00 0.00 0.00 178.44 178.25 1wpk h ALA 106 N 1.73 1.14 -0.36 1.53 0.00 -0.48 -2.68 119.26 120.14 1wpk h ALA 106 Ca 0.05 -0.25 -0.16 0.00 0.00 0.00 0.00 54.91 54.56 1wpk h ALA 106 Cb 0.24 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 1wpk h ALA 106 CO 0.01 0.34 -0.39 0.22 0.00 0.00 0.00 179.25 179.43 1wpk h ASP 107 N 0.00 0.96 -0.12 0.00 3.58 0.15 0.16 116.42 121.15 1wpk h ASP 107 Ca -0.00 -0.47 -0.17 0.00 0.42 0.00 0.00 57.03 56.80 1wpk h ASP 107 Cb 0.67 -0.27 -0.00 0.00 1.72 0.00 0.00 39.33 41.44 1wpk h ASP 107 CO 0.04 1.24 -0.54 -0.61 -2.88 0.00 0.00 179.24 176.49 1wpk h GLN 108 N 0.70 0.71 0.00 0.28 4.15 -1.33 -3.05 115.11 116.57 1wpk h GLN 108 Ca 0.05 -0.44 0.00 0.00 0.77 0.00 0.00 58.65 59.03 1wpk h GLN 108 Cb 0.98 0.05 0.00 0.00 0.21 0.00 0.00 27.48 28.72 1wpk h GLN 108 CO 0.09 1.06 -0.22 -0.39 -1.93 0.00 0.00 178.83 177.45 1wpk h VAL 109 N 0.54 0.00 -1.83 2.39 -1.51 -1.47 -3.47 116.25 110.90 1wpk h VAL 109 Ca 0.01 -0.67 -0.25 0.00 -1.23 0.00 0.00 66.70 64.57 1wpk h VAL 109 Cb 1.11 1.54 -0.01 0.00 -2.13 0.00 0.00 31.29 31.80 1wpk h VAL 109 CO 0.11 0.00 -0.32 0.00 -1.23 0.00 0.00 177.57 176.13 1wpk n ALA 110 N -1.91 -0.38 -2.52 5.19 0.00 0.46 -5.02 120.51 116.33 1wpk n ALA 110 Ca 0.04 0.10 -0.25 0.00 0.00 0.00 0.00 53.44 53.34 1wpk n ALA 110 Cb 0.47 -1.56 -0.11 0.00 0.00 0.00 0.00 19.45 18.25 1wpk n ALA 110 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 1wpk s MET 111 N -4.65 1.76 0.69 0.00 -1.94 -0.65 -5.03 119.30 109.48 1wpk s MET 111 Ca 0.01 -1.92 -0.11 0.00 -1.71 0.00 0.00 55.69 51.96 1wpk s MET 111 Cb -0.00 -1.54 0.00 0.00 2.01 0.00 0.00 34.83 35.30 1wpk s MET 111 CO 0.01 0.09 1.06 -1.12 -0.01 0.00 0.00 175.02 175.05 1wpk s SER 112 N -3.58 5.53 0.33 3.03 0.01 -1.26 -4.57 113.70 113.19 1wpk s SER 112 Ca 0.32 1.44 0.22 0.00 1.31 0.00 0.00 55.95 59.24 1wpk s SER 112 Cb 0.04 -2.34 1.20 0.00 0.21 0.00 0.00 66.02 65.12 1wpk s SER 112 CO 0.16 -1.33 1.67 -2.65 0.41 0.00 0.00 173.24 171.50 1wpk n PRO 113 N -3.04 0.14 0.05 12.44 -0.02 -1.26 -1.61 135.00 141.70 1wpk n PRO 113 Ca 0.07 0.64 -0.11 0.00 -2.02 0.00 0.00 63.50 62.08 1wpk n PRO 113 Cb 0.55 -1.98 0.01 0.00 -0.02 0.00 0.00 33.50 32.05 1wpk n PRO 113 CO 0.00 0.00 0.00 0.74 1.98 0.00 0.00 175.50 178.22 1wpk h PHE 114 N 0.00 0.60 0.04 6.00 0.04 -1.98 -2.17 116.94 119.47 1wpk h PHE 114 Ca 0.00 -0.28 -0.00 0.00 2.80 0.00 0.00 57.97 60.49 1wpk h PHE 114 Cb 0.03 -0.09 0.00 0.00 2.20 0.00 0.00 35.95 38.09 1wpk h PHE 114 CO 0.00 1.05 -0.02 0.45 -0.60 0.00 0.00 178.31 179.19 1wpk h HIS 115 N 0.29 -0.05 -0.59 -0.55 3.86 -1.67 -1.93 115.15 114.50 1wpk h HIS 115 Ca -0.04 -0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.17 1wpk h HIS 115 Cb 1.37 0.02 -0.03 0.00 1.06 0.00 0.00 27.41 29.83 1wpk h HIS 115 CO 0.05 0.48 0.37 1.25 0.86 0.00 0.00 177.93 180.94 1wpk h LEU 116 N -0.62 0.70 -0.85 2.43 5.85 -1.64 0.54 115.31 121.72 1wpk h LEU 116 Ca -0.01 -0.05 -0.05 0.00 0.84 0.00 0.00 57.88 58.62 1wpk h LEU 116 Cb 0.56 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 41.38 1wpk h LEU 116 CO 0.01 0.54 0.27 -0.74 -0.34 0.00 0.00 178.44 178.18 1wpk h HIS 117 N 0.80 1.15 -0.01 1.25 2.76 -1.45 0.48 115.15 120.13 1wpk h HIS 117 Ca 0.21 -0.09 -0.08 0.00 -2.20 0.00 0.00 60.37 58.21 1wpk h HIS 117 Cb -0.04 -0.34 0.01 0.00 1.55 0.00 0.00 27.41 28.58 1wpk h HIS 117 CO -0.02 0.89 -0.29 0.00 -1.30 0.00 0.00 177.93 177.20 1wpk h ARG 118 N 1.09 0.22 -0.10 5.26 2.47 -0.93 -2.41 114.38 119.97 1wpk h ARG 118 Ca 0.25 -0.22 -0.02 0.00 -1.26 0.00 0.00 59.98 58.73 1wpk h ARG 118 Cb 0.24 0.06 -0.00 0.00 -1.65 0.00 0.00 29.97 28.62 1wpk h ARG 118 CO -0.02 0.93 -0.00 1.25 0.56 0.00 0.00 179.97 182.69 1wpk h LEU 119 N -0.41 0.18 -1.39 3.04 5.85 0.12 0.68 115.31 123.37 1wpk h LEU 119 Ca -0.03 -0.32 -0.01 0.00 0.84 0.00 0.00 57.88 58.36 1wpk h LEU 119 Cb 1.03 -0.05 -0.02 0.00 0.37 0.00 0.00 40.66 41.98 1wpk h LEU 119 CO 0.06 0.45 0.26 0.15 -0.34 0.00 0.00 178.44 179.02 1wpk h PHE 120 N -0.10 0.65 0.02 1.25 3.57 -0.16 -1.55 116.94 120.62 1wpk h PHE 120 Ca 0.03 -0.01 -0.20 0.00 3.53 0.00 0.00 57.97 61.32 1wpk h PHE 120 Cb 0.36 -0.21 -0.02 0.00 2.79 0.00 0.00 35.95 38.87 1wpk h PHE 120 CO 0.04 0.46 -0.94 -0.22 -2.23 0.00 0.00 178.31 175.42 1wpk h LYS 121 N 0.67 0.08 0.00 1.11 3.11 -1.31 -1.42 116.57 118.81 1wpk h LYS 121 Ca 0.17 -0.10 -0.10 0.00 -2.81 0.00 0.00 60.65 57.81 1wpk h LYS 121 Cb 0.04 0.03 -0.01 0.00 -1.00 0.00 0.00 32.23 31.29 1wpk h LYS 121 CO -0.03 0.96 -0.46 0.00 -2.81 0.00 0.00 179.45 177.11 1wpk h ALA 122 N 1.00 1.06 0.04 5.00 0.00 -0.19 0.28 119.26 126.45 1wpk h ALA 122 Ca -0.03 -0.42 -0.26 0.00 0.00 0.00 0.00 54.91 54.20 1wpk h ALA 122 Cb 1.63 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 19.32 1wpk h ALA 122 CO 0.13 0.58 -1.42 0.00 0.00 0.00 0.00 179.25 178.54 1wpk h THR 123 N 0.00 0.88 0.00 0.00 1.03 -1.31 -3.43 112.91 110.08 1wpk h THR 123 Ca -0.00 -2.24 0.00 0.00 -0.01 0.00 0.00 66.41 64.15 1wpk h THR 123 Cb 0.92 2.36 0.00 0.00 -1.07 0.00 0.00 68.15 70.36 1wpk h THR 123 CO 0.06 0.50 -0.33 0.71 -0.01 0.00 0.00 175.52 176.45 1wpk h THR 124 N -0.68 0.00 0.00 0.00 1.35 -1.32 -3.49 112.91 108.76 1wpk h THR 124 Ca -0.35 -0.89 0.00 0.00 -0.55 0.00 0.00 66.41 64.61 1wpk h THR 124 Cb 1.52 0.00 0.00 0.00 -1.73 0.00 0.00 68.15 67.94 1wpk h THR 124 CO -0.11 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 175.77 1wpk n GLY 125 N 1.68 1.14 3.86 5.82 0.00 0.98 -5.03 105.19 113.64 1wpk n GLY 125 Ca -0.05 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.61 1wpk n GLY 125 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1wpk s MET 126 N -0.03 3.73 0.94 1.61 0.23 -1.26 -4.96 119.30 119.56 1wpk s MET 126 Ca 0.00 0.17 -0.11 0.00 -1.03 0.00 0.00 55.69 54.72 1wpk s MET 126 Cb 0.00 -3.15 0.15 0.00 -1.53 0.00 0.00 34.83 30.30 1wpk s MET 126 CO 0.00 0.68 1.09 0.95 -2.03 0.00 0.00 175.02 175.71 1wpk s THR 127 N -1.16 2.49 0.52 3.16 -4.23 -1.26 -4.65 115.64 110.51 1wpk s THR 127 Ca 0.24 0.16 0.25 0.00 -1.18 0.00 0.00 61.69 61.16 1wpk s THR 127 Cb -0.15 -2.51 0.30 0.00 1.34 0.00 0.00 72.50 71.49 1wpk s THR 127 CO 0.12 -0.21 2.16 1.55 -0.54 0.00 0.00 174.62 177.70 1wpk h PRO 128 N -1.76 0.00 -0.14 3.99 0.13 -1.98 -1.97 132.00 130.28 1wpk h PRO 128 Ca -0.50 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.61 1wpk h PRO 128 Cb 1.29 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.41 1wpk h PRO 128 CO 0.52 0.06 -0.01 -0.22 -0.23 0.00 0.00 178.00 178.12 1wpk h LYS 129 N 0.00 0.19 -0.14 0.86 3.64 -2.01 -2.21 116.57 116.90 1wpk h LYS 129 Ca -0.00 -0.02 -0.19 0.00 -1.27 0.00 0.00 60.65 59.16 1wpk h LYS 129 Cb 0.13 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 31.91 1wpk h LYS 129 CO 0.01 0.22 -0.71 0.00 -2.27 0.00 0.00 179.45 176.70 1wpk h ALA 130 N 1.81 0.51 -0.80 5.00 0.00 -1.70 -3.08 119.26 120.99 1wpk h ALA 130 Ca 0.05 -0.58 0.00 0.00 0.00 0.00 0.00 54.91 54.38 1wpk h ALA 130 Cb 0.15 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.85 1wpk h ALA 130 CO 0.00 0.72 0.51 -1.49 0.00 0.00 0.00 179.25 178.99 1wpk h TRP 131 N 0.42 1.03 -0.64 0.00 4.06 -1.44 0.43 115.95 119.80 1wpk h TRP 131 Ca -0.03 0.01 -0.02 0.00 2.06 0.00 0.00 58.89 60.91 1wpk h TRP 131 Cb 1.30 -0.34 -0.03 0.00 -1.00 0.00 0.00 29.16 29.08 1wpk h TRP 131 CO 0.06 0.67 0.32 0.37 -3.56 0.00 0.00 178.44 176.30 1wpk h GLN 132 N 1.09 0.92 -0.00 0.49 5.75 -1.50 -2.24 115.11 119.62 1wpk h GLN 132 Ca 0.29 -0.13 -0.17 0.00 -0.15 0.00 0.00 58.65 58.49 1wpk h GLN 132 Cb -0.09 -0.17 -0.02 0.00 1.07 0.00 0.00 27.48 28.28 1wpk h GLN 132 CO -0.06 0.72 -0.79 0.37 -2.65 0.00 0.00 178.83 176.43 1wpk h GLN 133 N 0.88 0.08 -0.70 1.69 5.75 -1.36 -3.15 115.11 118.31 1wpk h GLN 133 Ca 0.22 -0.08 -0.01 0.00 -0.15 0.00 0.00 58.65 58.62 1wpk h GLN 133 Cb 0.10 0.02 -0.03 0.00 1.07 0.00 0.00 27.48 28.63 1wpk h GLN 133 CO -0.03 0.83 0.38 0.00 -2.65 0.00 0.00 178.83 177.35 1wpk h ALA 134 N 1.15 0.89 -0.36 3.38 0.00 0.21 0.13 119.26 124.66 1wpk h ALA 134 Ca -0.02 -0.11 -0.04 0.00 0.00 0.00 0.00 54.91 54.74 1wpk h ALA 134 Cb 1.38 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 1wpk h ALA 134 CO 0.11 0.41 0.08 2.35 0.00 0.00 0.00 179.25 182.20 1wpk h TRP 135 N 0.96 0.62 -0.54 0.00 -0.00 -1.43 -0.24 115.95 115.32 1wpk h TRP 135 Ca 0.24 -0.08 -0.09 0.00 -0.00 0.00 0.00 58.89 58.96 1wpk h TRP 135 Cb 0.05 -0.17 -0.02 0.00 -0.00 0.00 0.00 29.16 29.01 1wpk h TRP 135 CO -0.00 0.63 -0.02 -0.09 -0.00 0.00 0.00 178.44 178.95 1wpk h ARG 136 N 0.44 0.97 -0.09 2.65 2.43 -1.46 -2.70 114.38 116.62 1wpk h ARG 136 Ca 0.11 -0.32 -0.09 0.00 -0.81 0.00 0.00 59.98 58.87 1wpk h ARG 136 Cb 0.33 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 29.78 1wpk h ARG 136 CO 0.00 0.99 -0.36 0.00 -1.51 0.00 0.00 179.97 179.10 1wpk h ALA 137 N 0.95 1.24 -0.21 2.80 0.00 -0.62 -2.32 119.26 121.09 1wpk h ALA 137 Ca 0.15 -0.36 -0.09 0.00 0.00 0.00 0.00 54.91 54.60 1wpk h ALA 137 Cb 0.57 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 1wpk h ALA 137 CO 0.03 0.52 -0.28 -0.09 0.00 0.00 0.00 179.25 179.44 1wpk h ARG 138 N 0.15 0.40 0.01 0.00 9.65 -0.79 0.24 114.38 124.04 1wpk h ARG 138 Ca 0.02 -0.15 -0.20 0.00 -1.10 0.00 0.00 59.98 58.55 1wpk h ARG 138 Cb 0.71 -0.02 -0.02 0.00 -1.39 0.00 0.00 29.97 29.25 1wpk h ARG 138 CO 0.05 0.65 -0.90 -0.09 2.80 0.00 0.00 179.97 182.48 1wpk h ARG 139 N 0.35 0.12 0.11 0.20 9.65 -1.18 -2.16 114.38 121.46 1wpk h ARG 139 Ca 0.05 -0.14 -0.27 0.00 -1.10 0.00 0.00 59.98 58.52 1wpk h ARG 139 Cb 0.68 0.04 -0.00 0.00 -1.39 0.00 0.00 29.97 29.29 1wpk h ARG 139 CO 0.05 0.93 -1.30 -0.07 2.80 0.00 0.00 179.97 182.39 1wpk h LEU 140 N 0.06 0.35 -0.28 3.80 4.07 -1.18 -3.08 115.31 119.05 1wpk h LEU 140 Ca -0.04 -0.40 -0.20 0.00 0.08 0.00 0.00 57.88 57.32 1wpk h LEU 140 Cb 1.55 -0.11 0.00 0.00 1.08 0.00 0.00 40.66 43.18 1wpk h LEU 140 CO 0.13 1.32 -0.74 0.03 -1.08 0.00 0.00 178.44 178.11 1wpk h ARG 141 N 0.06 0.63 -0.07 1.13 3.08 -0.58 -3.14 114.38 115.50 1wpk h ARG 141 Ca -0.15 -0.50 -0.09 0.00 0.07 0.00 0.00 59.98 59.31 1wpk h ARG 141 Cb 1.96 0.10 -0.01 0.00 0.08 0.00 0.00 29.97 32.10 1wpk h ARG 141 CO 0.18 1.12 -0.36 0.93 -1.07 0.00 0.00 179.97 180.78 1wpk h GLU 142 N 0.44 0.13 -4.53 0.04 4.39 -1.49 -3.38 114.58 110.17 1wpk h GLU 142 Ca -0.04 -0.05 -0.70 0.00 0.34 0.00 0.00 59.36 58.91 1wpk h GLU 142 Cb 1.34 -0.01 -0.31 0.00 -0.10 0.00 0.00 28.75 29.67 1wpk h GLU 142 CO 0.14 0.48 -0.54 0.45 -1.16 0.00 0.00 179.01 178.38 1wpk s SER 143 N -6.90 5.37 -0.03 1.42 0.15 -1.16 -5.06 113.70 107.49 1wpk s SER 143 Ca -0.04 -1.60 -0.01 0.00 0.70 0.00 0.00 55.95 55.00 1wpk s SER 143 Cb 0.14 -1.88 0.03 0.00 -1.71 0.00 0.00 66.02 62.60 1wpk s SER 143 CO 0.75 -0.48 0.04 -0.76 1.20 0.00 0.00 173.24 173.99 1wpk s LEU 144 N 1.31 0.70 0.21 3.45 1.02 -1.26 -4.75 118.68 119.35 1wpk s LEU 144 Ca 0.03 0.04 -0.30 0.00 0.02 0.00 0.00 54.13 53.93 1wpk s LEU 144 Cb -0.22 -0.13 -0.08 0.00 0.02 0.00 0.00 46.19 45.78 1wpk s LEU 144 CO -0.00 -0.18 1.04 0.00 0.02 0.00 0.00 176.35 177.23 1wpk s ALA 145 N 1.53 3.36 -2.80 4.21 0.00 -1.26 -5.19 121.76 121.61 1wpk s ALA 145 Ca -0.03 0.76 0.26 0.00 0.00 0.00 0.00 51.96 52.94 1wpk s ALA 145 Cb -0.13 -3.30 0.54 0.00 0.00 0.00 0.00 23.12 20.23 1wpk s ALA 145 CO -0.03 -0.06 1.46 1.63 0.00 0.00 0.00 175.76 178.75