#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wkk s LEU 2 N 0.00 4.26 0.10 -0.89 2.96 -1.26 -0.82 118.68 123.03 2wkk s LEU 2 Ca 0.00 0.55 0.08 0.00 -0.22 0.00 0.00 54.13 54.55 2wkk s LEU 2 Cb 0.00 -2.41 -0.03 0.00 0.50 0.00 0.00 46.19 44.25 2wkk s LEU 2 CO 0.00 0.10 -0.21 -0.31 -1.32 0.00 0.00 176.35 174.61 2wkk s TYR 3 N 0.41 1.81 -0.34 5.38 1.51 0.35 -5.00 117.35 121.47 2wkk s TYR 3 Ca 0.18 -0.41 -0.07 0.00 -1.01 0.00 0.00 57.07 55.76 2wkk s TYR 3 Cb -0.13 -1.00 0.04 0.00 -0.11 0.00 0.00 41.96 40.75 2wkk s TYR 3 CO 0.05 0.20 0.11 -1.01 -1.11 0.00 0.00 175.55 173.79 2wkk s HIS 4 N -1.12 3.25 -0.41 2.71 3.76 -1.26 -1.23 115.29 120.99 2wkk s HIS 4 Ca 0.07 -1.35 -0.15 0.00 -0.15 0.00 0.00 55.06 53.47 2wkk s HIS 4 Cb -0.10 -2.29 0.02 0.00 1.11 0.00 0.00 32.58 31.32 2wkk s HIS 4 CO 0.04 -0.71 0.31 -1.17 -0.85 0.00 0.00 174.74 172.36 2wkk s LEU 5 N 1.42 5.04 0.37 0.89 2.96 -0.71 -4.92 118.68 123.73 2wkk s LEU 5 Ca -0.01 -0.84 -0.13 0.00 -0.22 0.00 0.00 54.13 52.93 2wkk s LEU 5 Cb -0.19 -2.19 -0.08 0.00 0.50 0.00 0.00 46.19 44.23 2wkk s LEU 5 CO 0.03 -0.45 0.76 -0.36 -1.32 0.00 0.00 176.35 175.01 2wkk s PHE 6 N 1.74 3.42 0.43 5.38 0.40 -1.26 -0.89 117.98 127.20 2wkk s PHE 6 Ca 0.06 1.15 -0.25 0.00 -0.60 0.00 0.00 56.93 57.29 2wkk s PHE 6 Cb -0.19 -2.50 -0.08 0.00 0.51 0.00 0.00 43.02 40.76 2wkk s PHE 6 CO 0.10 -0.02 1.27 0.54 0.70 0.00 0.00 175.22 177.81 2wkk s VAL 7 N -2.20 2.71 -1.44 -0.44 0.11 -1.26 -2.46 120.40 115.42 2wkk s VAL 7 Ca 0.53 0.60 -0.11 0.00 -2.93 0.00 0.00 61.98 60.07 2wkk s VAL 7 Cb -0.10 -3.34 0.05 0.00 -1.53 0.00 0.00 36.38 31.46 2wkk s VAL 7 CO 0.25 0.06 1.09 0.59 -3.33 0.00 0.00 175.10 173.75 2wkk n ASN 8 N -0.11 -5.57 -1.53 3.54 3.02 0.14 -4.95 115.26 109.80 2wkk n ASN 8 Ca 0.05 -0.66 -0.03 0.00 -0.03 0.00 0.00 54.58 53.91 2wkk n ASN 8 Cb 0.45 -4.48 -0.00 0.00 -0.61 0.00 0.00 39.78 35.14 2wkk n ASN 8 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 2wkk n ASN 9 N -2.93 -0.49 -4.02 6.41 4.05 -0.94 -5.01 115.26 112.33 2wkk n ASN 9 Ca 0.02 -1.49 -0.10 0.00 0.45 0.00 0.00 54.58 53.47 2wkk n ASN 9 Cb 0.54 0.86 -0.06 0.00 1.23 0.00 0.00 39.78 42.36 2wkk n ASN 9 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 2wkk s GLN 10 N -2.13 1.42 -0.05 1.20 -2.07 -1.26 -1.55 119.66 115.21 2wkk s GLN 10 Ca 0.06 -1.29 0.04 0.00 -1.82 0.00 0.00 55.36 52.36 2wkk s GLN 10 Cb -0.01 0.42 -0.00 0.00 -1.09 0.00 0.00 33.01 32.33 2wkk s GLN 10 CO 0.05 -0.56 -0.18 0.14 -1.32 0.00 0.00 175.29 173.41 2wkk s VAL 11 N -4.03 1.55 -0.24 3.63 -7.23 -0.19 -4.80 120.40 109.09 2wkk s VAL 11 Ca 0.24 -0.77 -0.22 0.00 -1.81 0.00 0.00 61.98 59.41 2wkk s VAL 11 Cb 0.01 -1.33 -0.01 0.00 0.56 0.00 0.00 36.38 35.61 2wkk s VAL 11 CO 0.08 0.44 0.73 -0.75 -0.31 0.00 0.00 175.10 175.28 2wkk s LYS 12 N 0.07 4.16 0.44 4.82 2.20 -1.26 -1.80 119.74 128.37 2wkk s LYS 12 Ca -0.06 0.75 -0.23 0.00 -0.36 0.00 0.00 55.97 56.07 2wkk s LYS 12 Cb -0.13 -3.64 -0.08 0.00 -1.51 0.00 0.00 37.83 32.48 2wkk s LYS 12 CO 0.03 -0.44 1.13 -0.51 -0.36 0.00 0.00 175.35 175.20 2wkk s LEU 13 N 2.58 4.06 0.41 5.43 1.43 -0.32 -4.94 118.68 127.32 2wkk s LEU 13 Ca 0.31 2.21 0.22 0.00 -1.03 0.00 0.00 54.13 55.84 2wkk s LEU 13 Cb -0.15 -4.22 0.61 0.00 0.03 0.00 0.00 46.19 42.46 2wkk s LEU 13 CO 0.08 -0.76 1.69 0.06 0.23 0.00 0.00 176.35 177.65 2wkk h GLN 14 N 2.22 0.00 -4.35 1.70 3.07 -1.96 -3.45 115.11 112.34 2wkk h GLN 14 Ca -0.49 0.00 -0.19 0.00 0.09 0.00 0.00 58.65 58.06 2wkk h GLN 14 Cb 1.24 0.00 -0.18 0.00 0.08 0.00 0.00 27.48 28.62 2wkk h GLN 14 CO 0.61 0.23 -0.70 -0.80 0.09 0.00 0.00 178.83 178.26 2wkk s ASN 15 N -6.21 0.67 0.34 0.06 -0.87 -1.26 -5.13 114.94 102.53 2wkk s ASN 15 Ca 0.03 -0.79 -0.29 0.00 -1.57 0.00 0.00 52.86 50.25 2wkk s ASN 15 Cb 0.08 0.12 -0.12 0.00 -0.02 0.00 0.00 41.25 41.31 2wkk s ASN 15 CO 0.66 -0.41 1.47 0.47 -2.57 0.00 0.00 177.10 176.72 2wkk n ASP 16 N 0.72 3.55 -4.61 -1.22 8.00 -1.26 -4.91 116.55 116.82 2wkk n ASP 16 Ca -0.18 1.20 -0.42 0.00 0.71 0.00 0.00 54.79 56.10 2wkk n ASP 16 Cb 0.58 -1.58 -0.05 0.00 -0.02 0.00 0.00 41.12 40.06 2wkk n ASP 16 CO 0.00 0.00 0.00 0.12 -0.39 0.00 0.00 177.20 176.93 2wkk s PHE 17 N -0.80 3.19 0.36 1.24 5.36 0.11 -4.93 117.98 122.51 2wkk s PHE 17 Ca 0.57 0.84 -0.02 0.00 -0.96 0.00 0.00 56.93 57.35 2wkk s PHE 17 Cb -0.51 -3.29 0.01 0.00 -0.34 0.00 0.00 43.02 38.89 2wkk s PHE 17 CO 0.59 -0.60 0.51 -1.59 -1.46 0.00 0.00 175.22 172.67 2wkk s LYS 18 N 3.05 2.00 0.21 10.12 -2.85 -1.26 -1.60 119.74 129.40 2wkk s LYS 18 Ca 0.34 -1.79 -0.31 0.00 -1.00 0.00 0.00 55.97 53.20 2wkk s LYS 18 Cb -0.14 0.46 -0.15 0.00 -2.06 0.00 0.00 37.83 35.94 2wkk s LYS 18 CO 0.13 -0.84 1.11 -2.30 0.10 0.00 0.00 175.35 173.55 2wkk n PRO 19 N -0.59 1.20 0.00 1.78 -0.02 -1.26 -0.57 135.00 135.54 2wkk n PRO 19 Ca 0.00 0.43 0.00 0.00 -2.02 0.00 0.00 63.50 61.91 2wkk n PRO 19 Cb 0.61 -1.88 0.00 0.00 -0.02 0.00 0.00 33.50 32.21 2wkk n PRO 19 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 2wkk n GLU 20 N 1.47 0.00 -2.18 -0.52 -0.58 0.19 -4.98 120.64 114.03 2wkk n GLU 20 Ca 0.14 0.00 -0.36 0.00 -0.42 0.00 0.00 57.16 56.51 2wkk n GLU 20 Cb 0.27 -0.76 0.00 0.00 -0.57 0.00 0.00 31.44 30.38 2wkk n GLU 20 CO 0.00 0.00 0.00 -1.12 -0.48 0.00 0.00 177.13 175.53 2wkk s SER 21 N -1.95 5.81 -0.06 1.62 0.01 0.27 -3.70 113.70 115.70 2wkk s SER 21 Ca 0.00 2.32 0.02 0.00 1.31 0.00 0.00 55.95 59.60 2wkk s SER 21 Cb 0.00 -2.60 0.02 0.00 0.21 0.00 0.00 66.02 63.65 2wkk s SER 21 CO 0.00 -1.17 -0.10 -0.69 0.41 0.00 0.00 173.24 171.69 2wkk s VAL 22 N -1.60 0.97 -0.22 3.43 1.01 -0.54 -1.42 120.40 122.03 2wkk s VAL 22 Ca 0.69 -0.38 0.00 0.00 0.00 0.00 0.00 61.98 62.30 2wkk s VAL 22 Cb -0.28 -0.91 0.03 0.00 0.00 0.00 0.00 36.38 35.22 2wkk s VAL 22 CO 0.33 0.32 -0.13 0.00 0.00 0.00 0.00 175.10 175.62 2wkk s ALA 23 N 0.75 2.52 -0.44 5.51 0.00 0.38 -0.28 121.76 130.20 2wkk s ALA 23 Ca -0.13 -1.40 -0.13 0.00 0.00 0.00 0.00 51.96 50.30 2wkk s ALA 23 Cb -0.15 -1.45 0.07 0.00 0.00 0.00 0.00 23.12 21.59 2wkk s ALA 23 CO 0.03 -0.67 0.32 0.00 0.00 0.00 0.00 175.76 175.44 2wkk s ALA 24 N 1.27 3.43 -0.22 0.00 0.00 0.36 -0.94 121.76 125.67 2wkk s ALA 24 Ca 0.01 -2.10 -0.13 0.00 0.00 0.00 0.00 51.96 49.74 2wkk s ALA 24 Cb -0.16 -2.86 -0.04 0.00 0.00 0.00 0.00 23.12 20.06 2wkk s ALA 24 CO -0.08 -1.67 0.28 0.42 0.00 0.00 0.00 175.76 174.71 2wkk s ILE 25 N 1.55 5.28 -0.03 0.00 1.01 0.40 -1.40 121.20 128.00 2wkk s ILE 25 Ca 0.03 0.44 0.02 0.00 0.00 0.00 0.00 60.65 61.15 2wkk s ILE 25 Cb -0.23 -3.61 0.01 0.00 0.01 0.00 0.00 42.46 38.63 2wkk s ILE 25 CO 0.05 0.30 -0.08 -0.13 0.00 0.00 0.00 174.94 175.07 2wkk s ARG 26 N 1.18 0.98 -0.05 2.79 0.52 0.60 -1.23 118.95 123.74 2wkk s ARG 26 Ca 0.13 -0.27 -0.03 0.00 -0.52 0.00 0.00 55.73 55.04 2wkk s ARG 26 Cb -0.14 -0.91 -0.04 0.00 0.52 0.00 0.00 34.95 34.38 2wkk s ARG 26 CO 0.06 0.07 0.11 0.45 0.02 0.00 0.00 175.30 176.01 2wkk s SER 27 N 0.36 6.01 0.00 0.23 0.15 -0.55 -0.74 113.70 119.16 2wkk s SER 27 Ca -0.06 0.29 0.29 0.00 0.70 0.00 0.00 55.95 57.18 2wkk s SER 27 Cb -0.10 -1.84 1.36 0.00 -1.71 0.00 0.00 66.02 63.74 2wkk s SER 27 CO 0.01 0.32 1.93 -1.54 1.20 0.00 0.00 173.24 175.16 2wkk n SER 28 N 1.48 0.63 -3.74 5.45 3.41 -1.26 -3.89 113.62 115.70 2wkk n SER 28 Ca -0.15 -0.96 -0.10 0.00 -0.26 0.00 0.00 58.87 57.40 2wkk n SER 28 Cb 0.53 -0.03 -0.06 0.00 -0.26 0.00 0.00 64.21 64.40 2wkk n SER 28 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2wkk s ALA 29 N -2.21 -0.60 -0.17 7.33 0.00 -1.08 -4.74 121.76 120.29 2wkk s ALA 29 Ca 0.37 -0.28 -0.00 0.00 0.00 0.00 0.00 51.96 52.04 2wkk s ALA 29 Cb 0.21 0.56 0.04 0.00 0.00 0.00 0.00 23.12 23.93 2wkk s ALA 29 CO 0.41 -0.56 -0.07 0.12 0.00 0.00 0.00 175.76 175.66 2wkk s PHE 30 N -3.68 1.85 -0.64 0.00 5.36 -1.20 -4.04 117.98 115.64 2wkk s PHE 30 Ca 0.03 -1.17 -0.18 0.00 -0.96 0.00 0.00 56.93 54.64 2wkk s PHE 30 Cb 0.03 -1.38 0.12 0.00 -0.34 0.00 0.00 43.02 41.45 2wkk s PHE 30 CO -0.11 -0.64 0.72 -0.80 -1.46 0.00 0.00 175.22 172.93 2wkk s ASN 31 N 1.59 6.28 0.54 6.13 0.01 0.86 -4.92 114.94 125.42 2wkk s ASN 31 Ca 0.01 -1.67 0.23 0.00 -0.71 0.00 0.00 52.86 50.71 2wkk s ASN 31 Cb -0.15 -2.29 1.39 0.00 0.41 0.00 0.00 41.25 40.61 2wkk s ASN 31 CO -0.08 -1.02 2.06 0.77 -1.51 0.00 0.00 177.10 177.32 2wkk h SER 32 N 8.97 0.00 -0.52 -1.22 4.64 -1.93 0.21 113.55 123.70 2wkk h SER 32 Ca -0.22 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.10 2wkk h SER 32 Cb 1.08 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.17 2wkk h SER 32 CO 1.06 0.00 0.00 0.29 -0.87 0.00 0.00 176.83 177.31 2wkk n LYS 33 N -4.35 2.22 -1.08 4.77 5.02 -1.26 -4.97 118.16 118.51 2wkk n LYS 33 Ca 0.05 -1.90 -0.30 0.00 -2.02 0.00 0.00 58.31 54.13 2wkk n LYS 33 Cb 0.40 -1.42 0.14 0.00 -0.02 0.00 0.00 35.03 34.14 2wkk n LYS 33 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 2wkk s GLY 34 N -1.04 1.64 0.00 0.72 0.00 0.06 -5.05 107.32 103.66 2wkk s GLY 34 Ca 0.36 0.15 0.00 0.00 0.00 0.00 0.00 44.72 45.22 2wkk s GLY 34 CO 0.25 0.60 0.00 0.61 0.00 0.00 0.00 173.10 174.55 2wkk n GLY 35 N -0.77 4.52 3.68 0.20 0.00 0.17 -4.82 105.19 108.17 2wkk n GLY 35 Ca 0.08 -2.03 -0.45 0.00 0.00 0.00 0.00 46.02 43.62 2wkk n GLY 35 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2wkk n THR 36 N 0.00 0.09 -4.47 2.61 -1.04 -1.26 -4.24 114.28 105.98 2wkk n THR 36 Ca 0.00 -0.02 -0.25 0.00 -2.04 0.00 0.00 64.05 61.75 2wkk n THR 36 Cb 0.00 -1.72 -0.17 0.00 -1.82 0.00 0.00 70.33 66.63 2wkk n THR 36 CO 0.00 0.00 0.00 -0.89 -0.64 0.00 0.00 175.07 173.54 2wkk s THR 37 N 1.45 1.09 -0.05 12.58 2.01 -0.14 -4.43 115.64 128.15 2wkk s THR 37 Ca 0.80 -0.43 0.06 0.00 0.31 0.00 0.00 61.69 62.43 2wkk s THR 37 Cb -0.63 -1.01 -0.01 0.00 0.01 0.00 0.00 72.50 70.86 2wkk s THR 37 CO 0.38 0.35 -0.25 -0.69 -0.69 0.00 0.00 174.62 173.72 2wkk s VAL 38 N 0.82 2.01 -0.06 3.82 1.01 -0.06 -0.57 120.40 127.37 2wkk s VAL 38 Ca -0.12 -1.06 0.06 0.00 0.00 0.00 0.00 61.98 60.86 2wkk s VAL 38 Cb -0.15 -1.70 -0.01 0.00 0.00 0.00 0.00 36.38 34.52 2wkk s VAL 38 CO 0.02 0.56 -0.23 -0.36 0.00 0.00 0.00 175.10 175.09 2wkk s PHE 39 N -0.27 2.27 -0.03 5.22 0.40 -0.55 -0.99 117.98 124.03 2wkk s PHE 39 Ca -0.00 -0.68 0.06 0.00 -0.60 0.00 0.00 56.93 55.71 2wkk s PHE 39 Cb -0.13 -1.50 -0.01 0.00 0.51 0.00 0.00 43.02 41.89 2wkk s PHE 39 CO 0.02 -0.21 -0.22 -0.80 0.70 0.00 0.00 175.22 174.72 2wkk s ASN 40 N -0.10 2.60 -0.28 1.36 0.01 -0.28 -0.77 114.94 117.49 2wkk s ASN 40 Ca -0.04 -0.41 -0.11 0.00 -0.71 0.00 0.00 52.86 51.59 2wkk s ASN 40 Cb -0.13 -0.48 -0.04 0.00 0.41 0.00 0.00 41.25 41.00 2wkk s ASN 40 CO 0.04 0.24 0.18 -0.36 -1.51 0.00 0.00 177.10 175.68 2wkk s PHE 41 N -0.32 3.20 -0.03 2.20 0.40 0.18 -0.36 117.98 123.26 2wkk s PHE 41 Ca 0.03 0.01 0.04 0.00 -0.60 0.00 0.00 56.93 56.41 2wkk s PHE 41 Cb -0.10 -2.37 -0.03 0.00 0.51 0.00 0.00 43.02 41.03 2wkk s PHE 41 CO 0.01 -0.21 -0.13 -0.51 0.70 0.00 0.00 175.22 175.08 2wkk s LEU 42 N 1.74 2.83 0.91 -0.37 1.43 -0.17 -0.53 118.68 124.51 2wkk s LEU 42 Ca 0.07 -0.21 -0.14 0.00 -1.03 0.00 0.00 54.13 52.82 2wkk s LEU 42 Cb -0.16 -1.61 0.15 0.00 0.03 0.00 0.00 46.19 44.60 2wkk s LEU 42 CO 0.10 0.32 1.20 -0.94 0.23 0.00 0.00 176.35 177.27 2wkk s SER 43 N -0.97 3.55 0.54 2.29 1.04 -0.33 0.24 113.70 120.05 2wkk s SER 43 Ca 0.13 0.67 0.25 0.00 0.48 0.00 0.00 55.95 57.47 2wkk s SER 43 Cb -0.11 -1.03 1.53 0.00 0.10 0.00 0.00 66.02 66.51 2wkk s SER 43 CO 0.03 -2.50 2.16 0.00 0.98 0.00 0.00 173.24 173.91 2wkk h ALA 44 N -1.47 1.59 -0.34 5.32 0.00 -1.91 0.53 119.26 122.97 2wkk h ALA 44 Ca -0.47 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.40 2wkk h ALA 44 Cb 1.30 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.08 2wkk h ALA 44 CO 0.54 0.06 0.00 0.41 0.00 0.00 0.00 179.25 180.27 2wkk n GLY 45 N -1.19 0.62 2.33 0.00 0.00 -1.26 -4.91 105.19 100.78 2wkk n GLY 45 Ca -0.03 -0.38 -0.13 0.00 0.00 0.00 0.00 46.02 45.48 2wkk n GLY 45 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2wkk n GLU 46 N 0.52 -0.97 -2.47 1.61 1.02 0.18 -4.72 120.64 115.80 2wkk n GLU 46 Ca 0.12 0.83 -0.39 0.00 -0.02 0.00 0.00 57.16 57.70 2wkk n GLU 46 Cb 0.30 -4.96 -0.04 0.00 -0.02 0.00 0.00 31.44 26.72 2wkk n GLU 46 CO 0.00 0.00 0.00 -0.80 1.18 0.00 0.00 177.13 177.51 2wkk s ASN 47 N -2.67 7.01 -0.65 1.62 0.01 -1.26 -3.88 114.94 115.13 2wkk s ASN 47 Ca 0.00 2.21 -0.21 0.00 -0.71 0.00 0.00 52.86 54.15 2wkk s ASN 47 Cb 0.00 -2.61 0.09 0.00 0.41 0.00 0.00 41.25 39.13 2wkk s ASN 47 CO 0.00 -0.32 0.88 -0.63 -1.51 0.00 0.00 177.10 175.52 2wkk s ILE 48 N -1.34 4.52 0.08 0.60 1.01 0.77 -1.19 121.20 125.65 2wkk s ILE 48 Ca 0.50 -0.64 -0.15 0.00 0.00 0.00 0.00 60.65 60.36 2wkk s ILE 48 Cb -0.29 -4.62 -0.14 0.00 0.01 0.00 0.00 42.46 37.42 2wkk s ILE 48 CO 0.37 -1.34 1.32 -0.07 0.00 0.00 0.00 174.94 175.21 2wkk h LEU 49 N 10.81 0.78 -7.21 2.97 3.38 -1.07 -1.70 115.31 123.28 2wkk h LEU 49 Ca -0.27 -0.59 -0.35 0.00 0.09 0.00 0.00 57.88 56.76 2wkk h LEU 49 Cb 1.07 -0.23 -0.38 0.00 0.09 0.00 0.00 40.66 41.22 2wkk h LEU 49 CO 1.15 1.23 -0.70 -0.22 0.09 0.00 0.00 178.44 179.99 2wkk s LEU 50 N -8.65 0.08 -0.16 1.67 2.96 -1.16 -4.63 118.68 108.79 2wkk s LEU 50 Ca -0.12 0.03 -0.03 0.00 -0.22 0.00 0.00 54.13 53.79 2wkk s LEU 50 Cb 0.08 0.03 -0.02 0.00 0.50 0.00 0.00 46.19 46.77 2wkk s LEU 50 CO 0.86 -0.27 -0.05 -2.28 -1.32 0.00 0.00 176.35 173.28 2wkk s HIS 51 N 2.22 2.98 -0.23 5.38 5.65 0.05 -0.65 115.29 130.69 2wkk s HIS 51 Ca 0.04 -0.41 0.02 0.00 0.25 0.00 0.00 55.06 54.96 2wkk s HIS 51 Cb -0.13 -1.95 0.05 0.00 -1.18 0.00 0.00 32.58 29.37 2wkk s HIS 51 CO -0.06 -0.11 -0.10 0.42 -0.65 0.00 0.00 174.74 174.24 2wkk s ILE 52 N 0.47 1.87 -0.34 0.89 1.01 0.05 -2.33 121.20 122.82 2wkk s ILE 52 Ca -0.04 -1.33 -0.04 0.00 0.00 0.00 0.00 60.65 59.25 2wkk s ILE 52 Cb -0.15 -1.99 0.06 0.00 0.01 0.00 0.00 42.46 40.40 2wkk s ILE 52 CO 0.03 0.04 0.09 -0.55 0.00 0.00 0.00 174.94 174.55 2wkk s SER 53 N 1.26 5.13 -0.35 3.58 0.15 0.05 -1.47 113.70 122.05 2wkk s SER 53 Ca -0.05 -1.46 -0.18 0.00 0.70 0.00 0.00 55.95 54.96 2wkk s SER 53 Cb -0.18 -1.79 -0.00 0.00 -1.71 0.00 0.00 66.02 62.33 2wkk s SER 53 CO -0.07 -0.37 0.49 -0.63 1.20 0.00 0.00 173.24 173.87 2wkk s ILE 54 N 1.27 5.03 -0.54 6.45 1.01 0.26 -0.70 121.20 133.98 2wkk s ILE 54 Ca -0.00 0.28 0.04 0.00 0.00 0.00 0.00 60.65 60.96 2wkk s ILE 54 Cb -0.21 -3.95 0.14 0.00 0.01 0.00 0.00 42.46 38.45 2wkk s ILE 54 CO -0.01 -0.21 0.31 -0.13 0.00 0.00 0.00 174.94 174.89 2wkk s ARG 55 N 2.35 1.91 0.32 2.79 0.52 0.11 -0.97 118.95 125.99 2wkk s ARG 55 Ca 0.18 -2.64 0.01 0.00 -0.52 0.00 0.00 55.73 52.76 2wkk s ARG 55 Cb -0.16 -3.10 0.56 0.00 0.52 0.00 0.00 34.95 32.78 2wkk s ARG 55 CO 0.13 -1.16 1.96 -1.35 0.02 0.00 0.00 175.30 174.90 2wkk h PRO 56 N 6.29 0.94 0.00 3.54 0.11 -1.83 -1.40 132.00 139.66 2wkk h PRO 56 Ca -0.01 -0.06 -0.02 0.00 0.11 0.00 0.00 66.00 66.02 2wkk h PRO 56 Cb 0.87 -0.21 -0.00 0.00 0.11 0.00 0.00 31.00 31.76 2wkk h PRO 56 CO 0.65 0.62 -0.10 0.78 -0.21 0.00 0.00 178.00 179.74 2wkk h GLY 57 N 0.97 0.00 -1.15 -0.55 0.00 -1.93 -2.55 103.07 97.86 2wkk h GLY 57 Ca 0.32 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.65 2wkk h GLY 57 CO -0.09 0.00 0.00 -2.21 0.00 0.00 0.00 176.54 174.24 2wkk n GLU 58 N -3.32 1.00 -3.89 4.80 2.13 -0.79 -4.99 120.64 115.58 2wkk n GLU 58 Ca -0.01 -1.36 -0.29 0.00 0.66 0.00 0.00 57.16 56.16 2wkk n GLU 58 Cb 0.30 -1.27 0.03 0.00 0.27 0.00 0.00 31.44 30.77 2wkk n GLU 58 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 2wkk n ASN 59 N 0.80 -4.62 -3.90 4.31 5.15 -0.60 -4.97 115.26 111.43 2wkk n ASN 59 Ca 0.08 -0.77 -0.10 0.00 -0.60 0.00 0.00 54.58 53.19 2wkk n ASN 59 Cb 0.36 -3.94 -0.10 0.00 -0.53 0.00 0.00 39.78 35.57 2wkk n ASN 59 CO 0.00 0.00 0.00 0.54 1.40 0.00 0.00 177.26 179.20 2wkk s VAL 60 N -3.33 0.10 -0.16 3.44 0.11 -1.05 -2.11 120.40 117.40 2wkk s VAL 60 Ca 0.61 -0.83 0.00 0.00 -2.93 0.00 0.00 61.98 58.84 2wkk s VAL 60 Cb -0.31 -0.53 0.00 0.00 -1.53 0.00 0.00 36.38 34.01 2wkk s VAL 60 CO 0.83 -0.46 -0.16 -0.63 -3.33 0.00 0.00 175.10 171.35 2wkk s ILE 61 N -1.72 2.59 -0.13 7.04 1.01 0.02 -0.71 121.20 129.29 2wkk s ILE 61 Ca -0.12 -0.79 -0.02 0.00 0.00 0.00 0.00 60.65 59.71 2wkk s ILE 61 Cb -0.06 -2.10 -0.03 0.00 0.01 0.00 0.00 42.46 40.28 2wkk s ILE 61 CO -0.00 0.51 -0.05 -0.69 0.00 0.00 0.00 174.94 174.71 2wkk s VAL 62 N 0.92 3.81 -0.06 2.92 1.01 0.12 -1.76 120.40 127.36 2wkk s VAL 62 Ca -0.03 -0.40 0.03 0.00 0.00 0.00 0.00 61.98 61.58 2wkk s VAL 62 Cb -0.15 -2.64 -0.02 0.00 0.00 0.00 0.00 36.38 33.57 2wkk s VAL 62 CO -0.02 0.52 -0.14 -0.36 0.00 0.00 0.00 175.10 175.09 2wkk s PHE 63 N 0.09 2.70 0.31 5.22 0.40 0.44 -0.77 117.98 126.38 2wkk s PHE 63 Ca -0.01 -0.21 -0.18 0.00 -0.60 0.00 0.00 56.93 55.93 2wkk s PHE 63 Cb -0.14 -1.65 0.06 0.00 0.51 0.00 0.00 43.02 41.81 2wkk s PHE 63 CO 0.03 0.14 0.86 1.21 0.70 0.00 0.00 175.22 178.16 2wkk s ASN 64 N -0.63 -0.03 0.04 1.36 3.84 -0.98 -1.58 114.94 116.96 2wkk s ASN 64 Ca 0.09 -0.94 -0.06 0.00 0.21 0.00 0.00 52.86 52.16 2wkk s ASN 64 Cb -0.11 0.73 -0.01 0.00 -0.55 0.00 0.00 41.25 41.31 2wkk s ASN 64 CO 0.01 -1.44 0.12 -0.44 -2.79 0.00 0.00 177.10 172.55 2wkk s SER 65 N -3.14 0.15 0.00 -4.21 0.01 -1.26 -0.77 113.70 104.48 2wkk s SER 65 Ca 0.17 -0.50 -0.26 0.00 1.31 0.00 0.00 55.95 56.67 2wkk s SER 65 Cb -0.04 0.24 0.06 0.00 0.21 0.00 0.00 66.02 66.48 2wkk s SER 65 CO 0.09 -0.52 0.58 0.00 0.41 0.00 0.00 173.24 173.80 2wkk s ARG 66 N -2.59 1.03 0.68 12.44 1.70 -0.64 -3.10 118.95 128.47 2wkk s ARG 66 Ca -0.05 -0.02 -0.13 0.00 -0.47 0.00 0.00 55.73 55.07 2wkk s ARG 66 Cb -0.01 0.48 0.01 0.00 -0.57 0.00 0.00 34.95 34.85 2wkk s ARG 66 CO -0.04 -0.35 1.08 -0.51 -1.08 0.00 0.00 175.30 174.39 2wkk s LEU 67 N -1.60 3.25 0.22 -1.89 1.43 -1.26 -0.16 118.68 118.65 2wkk s LEU 67 Ca -0.08 1.78 -0.16 0.00 -1.03 0.00 0.00 54.13 54.64 2wkk s LEU 67 Cb -0.01 -4.52 0.23 0.00 0.03 0.00 0.00 46.19 41.92 2wkk s LEU 67 CO 0.03 -1.55 1.59 0.50 0.23 0.00 0.00 176.35 177.15 2wkk h LYS 68 N -0.40 -0.07 -0.89 1.70 3.64 -1.85 -0.17 116.57 118.54 2wkk h LYS 68 Ca -0.45 0.00 -0.60 0.00 -1.27 0.00 0.00 60.65 58.34 2wkk h LYS 68 Cb 1.22 0.02 -0.38 0.00 -0.41 0.00 0.00 32.23 32.68 2wkk h LYS 68 CO 0.55 -0.05 -0.22 0.09 -2.27 0.00 0.00 179.45 177.56 2wkk n ASN 69 N -5.47 5.89 -4.58 4.20 3.02 -1.26 -5.01 115.26 112.05 2wkk n ASN 69 Ca 0.08 -3.76 -0.27 0.00 -0.03 0.00 0.00 54.58 50.60 2wkk n ASN 69 Cb 0.38 -0.57 -0.11 0.00 -0.61 0.00 0.00 39.78 38.88 2wkk n ASN 69 CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 2wkk s GLY 70 N -2.96 2.45 0.38 7.41 0.00 -0.08 -5.15 107.32 109.37 2wkk s GLY 70 Ca 0.55 -2.05 -0.06 0.00 0.00 0.00 0.00 44.72 43.17 2wkk s GLY 70 CO 0.00 -2.03 0.67 0.00 0.00 0.00 0.00 173.10 171.74 2wkk s ALA 71 N -2.88 3.51 0.68 3.20 0.00 -1.26 -4.54 121.76 120.47 2wkk s ALA 71 Ca 0.33 -0.51 -0.17 0.00 0.00 0.00 0.00 51.96 51.61 2wkk s ALA 71 Cb 0.09 -2.45 0.00 0.00 0.00 0.00 0.00 23.12 20.76 2wkk s ALA 71 CO 0.16 -0.01 1.20 0.91 0.00 0.00 0.00 175.76 178.02 2wkk n TRP 72 N -1.49 1.52 -1.72 0.00 7.02 -1.26 -4.59 117.44 116.91 2wkk n TRP 72 Ca -0.01 0.42 0.00 0.00 -1.02 0.00 0.00 57.50 56.89 2wkk n TRP 72 Cb 0.55 -2.20 0.00 0.00 -2.42 0.00 0.00 31.31 27.23 2wkk n TRP 72 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 2wkk n GLY 73 N 0.93 0.77 3.76 6.99 0.00 -1.18 -5.05 105.19 111.42 2wkk n GLY 73 Ca 0.15 -1.91 -0.38 0.00 0.00 0.00 0.00 46.02 43.87 2wkk n GLY 73 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 2wkk s PRO 74 N -0.39 3.62 0.30 1.61 0.02 -1.26 -4.93 135.00 133.97 2wkk s PRO 74 Ca 0.00 2.11 -0.15 0.00 0.02 0.00 0.00 61.00 62.98 2wkk s PRO 74 Cb 0.00 -2.49 -0.09 0.00 0.02 0.00 0.00 34.50 31.94 2wkk s PRO 74 CO 0.00 -0.76 0.71 -1.21 -0.33 0.00 0.00 177.00 175.41 2wkk s GLU 75 N -2.59 4.01 -0.14 5.54 2.02 -1.26 -4.80 118.70 121.46 2wkk s GLU 75 Ca 0.64 0.65 0.02 0.00 0.02 0.00 0.00 54.97 56.29 2wkk s GLU 75 Cb -0.37 -2.51 0.00 0.00 0.10 0.00 0.00 34.13 31.36 2wkk s GLU 75 CO 0.45 0.20 -0.19 -1.21 0.02 0.00 0.00 175.26 174.54 2wkk s GLU 76 N -2.84 3.11 0.05 1.61 2.02 -0.61 -4.98 118.70 117.05 2wkk s GLU 76 Ca 0.52 -0.81 0.09 0.00 0.02 0.00 0.00 54.97 54.79 2wkk s GLU 76 Cb -0.11 -2.51 -0.03 0.00 0.10 0.00 0.00 34.13 31.58 2wkk s GLU 76 CO 0.18 0.01 -0.25 1.03 0.02 0.00 0.00 175.26 176.26 2wkk s ARG 77 N 0.78 1.67 0.08 1.61 0.52 -1.26 -0.42 118.95 121.94 2wkk s ARG 77 Ca -0.07 -1.06 0.01 0.00 -0.52 0.00 0.00 55.73 54.09 2wkk s ARG 77 Cb -0.16 -1.83 -0.04 0.00 0.52 0.00 0.00 34.95 33.44 2wkk s ARG 77 CO -0.00 0.47 -0.06 0.96 0.02 0.00 0.00 175.30 176.69 2wkk s ILE 78 N -0.80 0.56 0.47 1.52 -4.36 -0.72 -5.00 121.20 112.86 2wkk s ILE 78 Ca 0.10 -1.82 -0.23 0.00 -0.26 0.00 0.00 60.65 58.44 2wkk s ILE 78 Cb -0.10 -1.54 -0.07 0.00 1.25 0.00 0.00 42.46 42.01 2wkk s ILE 78 CO 0.02 -0.86 1.20 -2.84 0.24 0.00 0.00 174.94 172.70 2wkk s PRO 79 N -3.64 3.66 0.00 0.37 0.02 -1.26 -0.80 135.00 133.35 2wkk s PRO 79 Ca 0.09 1.86 0.01 0.00 0.02 0.00 0.00 61.00 62.97 2wkk s PRO 79 Cb 0.04 -2.39 -0.26 0.00 0.02 0.00 0.00 34.50 31.91 2wkk s PRO 79 CO -0.06 -0.66 0.86 -0.92 -0.33 0.00 0.00 177.00 175.89 2wkk h TYR 80 N 1.97 0.33 -2.46 6.54 3.20 -1.69 -3.42 116.97 121.43 2wkk h TYR 80 Ca -0.50 -0.24 -0.59 0.00 3.14 0.00 0.00 58.73 60.55 2wkk h TYR 80 Cb 1.26 -0.01 0.07 0.00 1.54 0.00 0.00 36.73 39.58 2wkk h TYR 80 CO 0.52 1.29 0.67 0.00 -1.64 0.00 0.00 178.16 179.01 2wkk n ALA 81 N -2.62 1.08 -3.24 1.82 0.00 -1.26 -2.54 120.51 113.76 2wkk n ALA 81 Ca -0.15 0.43 -0.23 0.00 0.00 0.00 0.00 53.44 53.49 2wkk n ALA 81 Cb 1.03 -2.29 0.04 0.00 0.00 0.00 0.00 19.45 18.23 2wkk n ALA 81 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 2wkk n GLU 82 N 2.58 -5.27 -0.08 0.00 1.02 -1.26 -4.88 120.64 112.76 2wkk n GLU 82 Ca 0.14 0.81 -0.09 0.00 -0.02 0.00 0.00 57.16 58.00 2wkk n GLU 82 Cb 0.30 -5.69 -0.15 0.00 -0.02 0.00 0.00 31.44 25.87 2wkk n GLU 82 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 2wkk n LYS 83 N -4.21 0.67 -4.46 3.49 4.76 -1.05 -4.50 118.16 112.85 2wkk n LYS 83 Ca -0.07 0.07 -0.33 0.00 -2.87 0.00 0.00 58.31 55.11 2wkk n LYS 83 Cb 0.59 -1.59 -0.10 0.00 -1.84 0.00 0.00 35.03 32.09 2wkk n LYS 83 CO 0.00 0.00 0.00 -0.06 -1.37 0.00 0.00 177.40 175.97 2wkk s PHE 84 N -2.55 2.95 -0.37 2.13 0.40 -1.26 -0.72 117.98 118.56 2wkk s PHE 84 Ca -0.08 0.01 -0.06 0.00 -0.60 0.00 0.00 56.93 56.20 2wkk s PHE 84 Cb 0.07 -1.65 0.07 0.00 0.51 0.00 0.00 43.02 42.01 2wkk s PHE 84 CO 0.83 0.38 0.15 0.50 0.70 0.00 0.00 175.22 177.79 2wkk s ARG 85 N -1.27 2.47 0.62 0.44 3.52 -1.26 -4.95 118.95 118.51 2wkk s ARG 85 Ca 0.16 -1.39 -0.17 0.00 -0.13 0.00 0.00 55.73 54.19 2wkk s ARG 85 Cb -0.11 -3.53 -0.02 0.00 -1.56 0.00 0.00 34.95 29.73 2wkk s ARG 85 CO 0.06 -0.82 1.17 -2.14 -0.81 0.00 0.00 175.30 172.77 2wkk s PRO 86 N 1.34 2.86 0.00 5.12 0.02 -1.26 -2.26 135.00 140.82 2wkk s PRO 86 Ca 0.01 1.68 0.22 0.00 0.02 0.00 0.00 61.00 62.93 2wkk s PRO 86 Cb -0.21 -1.93 0.50 0.00 0.02 0.00 0.00 34.50 32.87 2wkk s PRO 86 CO 0.01 -1.26 1.44 -0.35 -0.33 0.00 0.00 177.00 176.50 2wkk n PRO 87 N -1.91 2.38 -3.37 5.54 -0.04 -1.26 -4.90 135.00 131.44 2wkk n PRO 87 Ca 0.12 -2.10 -0.26 0.00 -0.04 0.00 0.00 63.50 61.23 2wkk n PRO 87 Cb 0.50 -1.49 -0.08 0.00 -0.04 0.00 0.00 33.50 32.39 2wkk n PRO 87 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 2wkk n ASN 88 N 1.29 2.73 -4.75 3.54 5.03 -1.15 -2.62 115.26 119.33 2wkk n ASN 88 Ca 0.19 -3.23 -0.32 0.00 0.87 0.00 0.00 54.58 52.10 2wkk n ASN 88 Cb 0.55 -0.66 0.09 0.00 -1.02 0.00 0.00 39.78 38.74 2wkk n ASN 88 CO 0.00 0.00 0.00 -2.16 -1.83 0.00 0.00 177.26 173.27 2wkk s PRO 89 N -2.08 2.21 0.05 3.52 0.04 -0.96 -4.67 135.00 133.11 2wkk s PRO 89 Ca 0.38 1.31 -0.01 0.00 0.04 0.00 0.00 61.00 62.72 2wkk s PRO 89 Cb 0.15 -1.88 -0.04 0.00 0.04 0.00 0.00 34.50 32.77 2wkk s PRO 89 CO -0.04 -1.70 -0.03 -1.54 0.04 0.00 0.00 177.00 173.73 2wkk s SER 90 N -3.03 0.48 -0.04 6.66 1.04 -1.26 -1.48 113.70 116.08 2wkk s SER 90 Ca 0.64 -0.99 0.00 0.00 0.48 0.00 0.00 55.95 56.09 2wkk s SER 90 Cb -0.19 0.20 0.03 0.00 0.10 0.00 0.00 66.02 66.15 2wkk s SER 90 CO 0.52 -0.60 -0.01 -0.63 0.98 0.00 0.00 173.24 173.50 2wkk s ILE 91 N -3.89 0.30 -0.14 -1.02 1.01 -0.36 -4.05 121.20 113.06 2wkk s ILE 91 Ca 0.07 0.03 0.02 0.00 0.00 0.00 0.00 60.65 60.76 2wkk s ILE 91 Cb 0.08 -0.38 0.01 0.00 0.01 0.00 0.00 42.46 42.18 2wkk s ILE 91 CO -0.10 0.18 -0.19 -0.89 0.00 0.00 0.00 174.94 173.94 2wkk s THR 92 N 1.09 1.87 -0.14 2.92 2.01 0.23 -0.45 115.64 123.16 2wkk s THR 92 Ca -0.09 -0.85 -0.00 0.00 0.31 0.00 0.00 61.69 61.06 2wkk s THR 92 Cb -0.14 -1.68 -0.01 0.00 0.01 0.00 0.00 72.50 70.69 2wkk s THR 92 CO -0.01 0.51 -0.13 -0.69 -0.69 0.00 0.00 174.62 173.61 2wkk s VAL 93 N 1.02 3.00 -0.06 3.82 1.01 -0.11 -0.88 120.40 128.19 2wkk s VAL 93 Ca -0.03 -0.67 0.03 0.00 0.00 0.00 0.00 61.98 61.31 2wkk s VAL 93 Cb -0.15 -2.27 0.01 0.00 0.00 0.00 0.00 36.38 33.97 2wkk s VAL 93 CO -0.05 0.52 -0.15 -0.63 0.00 0.00 0.00 175.10 174.79 2wkk s ILE 94 N 0.51 1.29 -0.36 2.22 1.01 -0.02 -0.47 121.20 125.38 2wkk s ILE 94 Ca -0.09 -0.59 -0.23 0.00 0.00 0.00 0.00 60.65 59.74 2wkk s ILE 94 Cb -0.16 -1.14 0.01 0.00 0.01 0.00 0.00 42.46 41.18 2wkk s ILE 94 CO 0.04 0.38 0.75 -0.62 0.00 0.00 0.00 174.94 175.49 2wkk s ASP 95 N 0.41 6.53 -0.21 3.58 -1.08 -0.51 -0.40 116.67 124.98 2wkk s ASP 95 Ca -0.11 0.31 0.15 0.00 -0.52 0.00 0.00 52.55 52.38 2wkk s ASP 95 Cb -0.14 -2.38 0.67 0.00 -1.46 0.00 0.00 42.92 39.61 2wkk s ASP 95 CO 0.04 -0.70 1.59 1.41 0.52 0.00 0.00 175.17 178.03 2wkk n HIS 96 N 6.32 1.53 0.00 -5.34 8.25 0.15 -0.64 115.22 125.49 2wkk n HIS 96 Ca 0.02 -0.84 0.00 0.00 -0.26 0.00 0.00 57.72 56.64 2wkk n HIS 96 Cb 0.48 -0.43 0.00 0.00 1.12 0.00 0.00 29.99 31.17 2wkk n HIS 96 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2wkk n GLY 97 N -0.01 2.05 0.00 -1.41 0.00 -1.26 -4.29 105.19 100.27 2wkk n GLY 97 Ca 0.25 -0.46 0.11 0.00 0.00 0.00 0.00 46.02 45.93 2wkk n GLY 97 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2wkk n ASP 98 N 3.81 0.72 -3.48 1.61 5.75 -1.26 -4.93 116.55 118.77 2wkk n ASP 98 Ca 0.00 -0.55 -0.12 0.00 -0.01 0.00 0.00 54.79 54.10 2wkk n ASP 98 Cb 0.00 0.63 -0.03 0.00 -1.03 0.00 0.00 41.12 40.69 2wkk n ASP 98 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2wkk s ARG 99 N -3.02 1.21 0.03 0.11 1.70 -1.26 -1.20 118.95 116.51 2wkk s ARG 99 Ca 0.09 -0.42 -0.08 0.00 -0.47 0.00 0.00 55.73 54.84 2wkk s ARG 99 Cb 0.17 0.55 -0.05 0.00 -0.57 0.00 0.00 34.95 35.05 2wkk s ARG 99 CO 0.78 -0.50 0.33 -0.06 -1.08 0.00 0.00 175.30 174.77 2wkk s PHE 100 N -3.42 3.59 -0.18 5.89 0.40 0.12 -0.68 117.98 123.70 2wkk s PHE 100 Ca -0.00 0.68 -0.09 0.00 -0.60 0.00 0.00 56.93 56.92 2wkk s PHE 100 Cb -0.00 -2.07 -0.05 0.00 0.51 0.00 0.00 43.02 41.41 2wkk s PHE 100 CO -0.10 0.58 0.11 -1.14 0.70 0.00 0.00 175.22 175.38 2wkk s GLN 101 N -1.75 3.95 -0.16 0.44 0.74 0.46 -0.75 119.66 122.59 2wkk s GLN 101 Ca 0.29 -0.23 0.01 0.00 0.05 0.00 0.00 55.36 55.47 2wkk s GLN 101 Cb -0.14 -3.31 0.02 0.00 1.10 0.00 0.00 33.01 30.69 2wkk s GLN 101 CO 0.16 0.41 -0.17 0.42 -0.55 0.00 0.00 175.29 175.57 2wkk s ILE 102 N 0.03 1.76 -0.10 -2.34 1.09 0.60 -0.84 121.20 121.41 2wkk s ILE 102 Ca 0.09 -0.76 0.03 0.00 -1.10 0.00 0.00 60.65 58.91 2wkk s ILE 102 Cb -0.11 -1.63 -0.00 0.00 -1.06 0.00 0.00 42.46 39.66 2wkk s ILE 102 CO -0.00 0.49 -0.22 -0.13 -0.10 0.00 0.00 174.94 174.98 2wkk s ARG 103 N 1.39 3.09 0.00 2.79 0.52 -0.06 -0.55 118.95 126.13 2wkk s ARG 103 Ca 0.05 -0.84 0.00 0.00 -0.52 0.00 0.00 55.73 54.41 2wkk s ARG 103 Cb -0.13 -2.36 0.00 0.00 0.52 0.00 0.00 34.95 32.98 2wkk s ARG 103 CO -0.11 0.20 0.00 1.19 0.02 0.00 0.00 175.30 176.60 2wkk n PHE 104 N 3.48 0.00 0.02 -0.53 3.01 -1.26 -0.60 117.46 121.59 2wkk n PHE 104 Ca -0.19 0.00 -0.06 0.00 1.01 0.00 0.00 57.45 58.21 2wkk n PHE 104 Cb 0.53 0.00 -0.12 0.00 -0.01 0.00 0.00 39.48 39.88 2wkk n PHE 104 CO 0.00 0.00 0.00 -0.44 1.01 0.00 0.00 176.76 177.33 2wkk h ASP 105 N 0.00 0.00 -3.48 4.37 3.32 -1.06 -3.47 116.42 116.11 2wkk h ASP 105 Ca 0.00 0.00 -0.41 0.00 0.02 0.00 0.00 57.03 56.64 2wkk h ASP 105 Cb 0.00 0.00 -0.14 0.00 0.22 0.00 0.00 39.33 39.41 2wkk h ASP 105 CO 0.00 0.92 -0.70 -0.31 -1.72 0.00 0.00 179.24 177.43 2wkk s TYR 106 N -2.70 1.61 0.00 4.55 1.51 -0.93 -4.95 117.35 116.44 2wkk s TYR 106 Ca -0.02 -0.71 0.00 0.00 -1.01 0.00 0.00 57.07 55.33 2wkk s TYR 106 Cb 0.09 -0.83 0.00 0.00 -0.11 0.00 0.00 41.96 41.11 2wkk s TYR 106 CO 0.82 0.20 0.00 0.41 -1.11 0.00 0.00 175.55 175.87 2wkk n GLY 107 N -0.37 -2.36 3.87 0.71 0.00 -1.26 -4.77 105.19 101.00 2wkk n GLY 107 Ca -0.08 -1.56 -0.30 0.00 0.00 0.00 0.00 46.02 44.08 2wkk n GLY 107 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2wkk s THR 108 N -0.85 4.73 0.71 2.61 -4.23 -1.26 -4.91 115.64 112.45 2wkk s THR 108 Ca 0.00 0.76 -0.15 0.00 -1.18 0.00 0.00 61.69 61.12 2wkk s THR 108 Cb 0.00 -3.79 0.03 0.00 1.34 0.00 0.00 72.50 70.08 2wkk s THR 108 CO 0.00 -0.78 1.17 -0.44 -0.54 0.00 0.00 174.62 174.03 2wkk s SER 109 N -3.56 4.47 -0.14 3.99 0.01 -1.26 -4.85 113.70 112.35 2wkk s SER 109 Ca 0.53 2.20 -0.08 0.00 1.31 0.00 0.00 55.95 59.92 2wkk s SER 109 Cb -0.10 -2.57 -0.04 0.00 0.21 0.00 0.00 66.02 63.51 2wkk s SER 109 CO 0.39 -2.07 0.14 -0.63 0.41 0.00 0.00 173.24 171.48 2wkk s ILE 110 N -2.17 5.48 -0.11 1.44 1.09 0.29 -4.95 121.20 122.28 2wkk s ILE 110 Ca 0.71 0.20 0.01 0.00 -1.10 0.00 0.00 60.65 60.47 2wkk s ILE 110 Cb -0.25 -3.42 -0.02 0.00 -1.06 0.00 0.00 42.46 37.71 2wkk s ILE 110 CO 0.45 0.57 -0.13 -0.31 -0.10 0.00 0.00 174.94 175.42 2wkk s TYR 111 N -0.67 2.78 -0.23 3.97 1.51 -1.26 -0.29 117.35 123.17 2wkk s TYR 111 Ca 0.13 -0.54 0.01 0.00 -1.01 0.00 0.00 57.07 55.67 2wkk s TYR 111 Cb -0.12 -1.79 0.06 0.00 -0.11 0.00 0.00 41.96 40.00 2wkk s TYR 111 CO 0.02 -0.12 -0.07 -0.47 -1.11 0.00 0.00 175.55 173.80 2wkk s TYR 112 N 0.10 2.48 0.23 2.71 5.04 0.07 -4.97 117.35 123.02 2wkk s TYR 112 Ca -0.06 -1.77 -0.31 0.00 -2.44 0.00 0.00 57.07 52.49 2wkk s TYR 112 Cb -0.15 -1.62 -0.12 0.00 0.35 0.00 0.00 41.96 40.42 2wkk s TYR 112 CO 0.05 -0.78 1.67 1.21 -1.34 0.00 0.00 175.55 176.36 2wkk s ASN 113 N 1.37 6.39 0.33 4.32 3.84 -1.26 -0.71 114.94 129.22 2wkk s ASN 113 Ca -0.05 2.88 -0.29 0.00 0.21 0.00 0.00 52.86 55.61 2wkk s ASN 113 Cb -0.18 -2.61 -0.11 0.00 -0.55 0.00 0.00 41.25 37.80 2wkk s ASN 113 CO -0.06 -0.94 1.49 -0.54 -2.79 0.00 0.00 177.10 174.25 2wkk s LYS 114 N 0.58 4.16 -0.09 0.43 1.02 -0.34 -4.88 119.74 120.62 2wkk s LYS 114 Ca 0.70 2.50 0.09 0.00 0.02 0.00 0.00 55.97 59.29 2wkk s LYS 114 Cb -0.49 -3.01 -0.13 0.00 -0.52 0.00 0.00 37.83 33.68 2wkk s LYS 114 CO 0.38 -0.51 0.06 0.54 -0.92 0.00 0.00 175.35 174.90 2wkk n ARG 115 N 1.17 2.07 -4.10 1.68 1.74 -1.26 -4.96 116.66 113.00 2wkk n ARG 115 Ca 0.03 -0.02 -0.32 0.00 -0.77 0.00 0.00 57.85 56.78 2wkk n ARG 115 Cb 0.39 -1.26 -0.16 0.00 -1.02 0.00 0.00 32.46 30.41 2wkk n ARG 115 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 2wkk s ILE 116 N -2.31 1.83 -1.23 0.55 1.01 -1.26 -5.05 121.20 114.72 2wkk s ILE 116 Ca -0.05 -0.79 -0.12 0.00 0.00 0.00 0.00 60.65 59.69 2wkk s ILE 116 Cb 0.04 -1.67 0.17 0.00 0.01 0.00 0.00 42.46 41.01 2wkk s ILE 116 CO 0.42 0.50 1.59 2.29 0.00 0.00 0.00 174.94 179.75 2wkk n LYS 117 N 4.66 3.48 -3.99 2.79 2.85 -1.26 -4.86 118.16 121.83 2wkk n LYS 117 Ca -0.19 -3.75 -0.09 0.00 -1.05 0.00 0.00 58.31 53.23 2wkk n LYS 117 Cb 0.50 -2.98 -0.10 0.00 -0.65 0.00 0.00 35.03 31.80 2wkk n LYS 117 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 2wkk s GLU 118 N 1.01 0.51 0.61 -1.58 2.02 -1.26 -5.17 118.70 114.85 2wkk s GLU 118 Ca 0.41 -0.84 -0.10 0.00 0.02 0.00 0.00 54.97 54.46 2wkk s GLU 118 Cb 0.02 0.19 -0.03 0.00 0.10 0.00 0.00 34.13 34.41 2wkk s GLU 118 CO 0.00 -0.11 1.00 -0.80 0.02 0.00 0.00 175.26 175.37 2wkk s ASN 119 N -2.16 6.08 0.03 -0.19 0.01 -1.26 -4.99 114.94 112.46 2wkk s ASN 119 Ca -0.05 1.27 -0.18 0.00 -0.71 0.00 0.00 52.86 53.19 2wkk s ASN 119 Cb -0.01 -2.31 -0.06 0.00 0.41 0.00 0.00 41.25 39.27 2wkk s ASN 119 CO -0.05 -0.91 0.50 0.00 -1.51 0.00 0.00 177.10 175.13 2wkk s ALA 120 N -3.14 3.62 -0.46 0.60 0.00 -0.63 -4.31 121.76 117.45 2wkk s ALA 120 Ca 0.54 -0.07 0.10 0.00 0.00 0.00 0.00 51.96 52.53 2wkk s ALA 120 Cb -0.11 -2.54 -0.11 0.00 0.00 0.00 0.00 23.12 20.35 2wkk s ALA 120 CO 0.52 0.40 0.42 0.00 0.00 0.00 0.00 175.76 177.10 2wkk n ALA 121 N 1.91 3.28 -3.37 0.00 0.00 0.14 -0.71 120.51 121.76 2wkk n ALA 121 Ca -0.11 -0.29 -0.14 0.00 0.00 0.00 0.00 53.44 52.90 2wkk n ALA 121 Cb 0.51 -0.37 -0.04 0.00 0.00 0.00 0.00 19.45 19.55 2wkk n ALA 121 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wkk s ALA 122 N -2.01 -1.49 -0.09 0.00 0.00 -0.98 -1.18 121.76 116.02 2wkk s ALA 122 Ca 0.03 0.65 0.03 0.00 0.00 0.00 0.00 51.96 52.67 2wkk s ALA 122 Cb 0.08 0.52 0.01 0.00 0.00 0.00 0.00 23.12 23.73 2wkk s ALA 122 CO 0.42 -0.59 -0.18 0.42 0.00 0.00 0.00 175.76 175.84 2wkk s ILE 123 N -2.79 1.60 0.25 0.00 1.01 -0.75 -1.00 121.20 119.52 2wkk s ILE 123 Ca -0.03 -0.74 0.10 0.00 0.00 0.00 0.00 60.65 59.98 2wkk s ILE 123 Cb -0.00 -1.43 -0.04 0.00 0.01 0.00 0.00 42.46 41.00 2wkk s ILE 123 CO -0.04 0.46 -0.08 0.00 0.00 0.00 0.00 174.94 175.28 2wkk s ALA 124 N 0.64 2.99 -0.08 9.38 0.00 0.51 -1.02 121.76 134.19 2wkk s ALA 124 Ca -0.14 -1.66 -0.03 0.00 0.00 0.00 0.00 51.96 50.13 2wkk s ALA 124 Cb -0.16 -0.63 0.04 0.00 0.00 0.00 0.00 23.12 22.37 2wkk s ALA 124 CO 0.04 0.32 0.15 -0.47 0.00 0.00 0.00 175.76 175.80 2wkk s TYR 125 N -2.20 -0.17 -0.02 0.00 5.04 -0.60 -1.12 117.35 118.28 2wkk s TYR 125 Ca 0.29 0.55 -0.01 0.00 -2.44 0.00 0.00 57.07 55.46 2wkk s TYR 125 Cb -0.07 -0.20 0.02 0.00 0.35 0.00 0.00 41.96 42.06 2wkk s TYR 125 CO 0.17 -0.23 0.05 1.21 -1.34 0.00 0.00 175.55 175.42 2wkk s ASN 126 N 1.84 -0.02 -0.29 4.32 2.47 -0.16 0.28 114.94 123.38 2wkk s ASN 126 Ca -0.02 0.10 -0.23 0.00 0.42 0.00 0.00 52.86 53.13 2wkk s ASN 126 Cb -0.12 0.05 0.16 0.00 -1.45 0.00 0.00 41.25 39.89 2wkk s ASN 126 CO -0.06 -0.07 1.21 0.00 -3.72 0.00 0.00 177.10 174.46 2wkk s ALA 127 N 0.51 -2.18 0.18 1.71 0.00 -1.26 -0.88 121.76 119.84 2wkk s ALA 127 Ca -0.04 1.85 0.01 0.00 0.00 0.00 0.00 51.96 53.78 2wkk s ALA 127 Cb -0.06 -1.66 0.06 0.00 0.00 0.00 0.00 23.12 21.46 2wkk s ALA 127 CO -0.02 -0.20 1.42 0.93 0.00 0.00 0.00 175.76 177.89 2wkk h GLU 128 N 4.11 0.30 -1.71 0.00 5.08 -1.96 -3.41 114.58 116.98 2wkk h GLU 128 Ca -0.28 -0.27 -0.43 0.00 -1.00 0.00 0.00 59.36 57.39 2wkk h GLU 128 Cb 1.18 0.06 -0.30 0.00 0.50 0.00 0.00 28.75 30.20 2wkk h GLU 128 CO 0.16 0.94 -0.82 -1.71 -1.00 0.00 0.00 179.01 176.58 2wkk n ASN 129 N -3.77 -1.45 -4.77 1.42 5.15 -1.26 -5.06 115.26 105.53 2wkk n ASN 129 Ca -0.04 -2.66 -0.39 0.00 -0.60 0.00 0.00 54.58 50.89 2wkk n ASN 129 Cb 0.74 0.30 0.00 0.00 -0.53 0.00 0.00 39.78 40.29 2wkk n ASN 129 CO 0.00 0.00 0.00 -0.55 1.40 0.00 0.00 177.26 178.11 2wkk s SER 130 N -0.06 6.14 0.57 1.20 0.15 -1.26 0.44 113.70 120.88 2wkk s SER 130 Ca 0.32 2.73 0.35 0.00 0.70 0.00 0.00 55.95 60.05 2wkk s SER 130 Cb 0.07 -2.64 1.67 0.00 -1.71 0.00 0.00 66.02 63.41 2wkk s SER 130 CO -0.15 -0.97 2.11 -0.07 1.20 0.00 0.00 173.24 175.36 2wkk h LEU 131 N 2.51 0.00 -9.81 3.45 3.38 -1.81 -3.42 115.31 109.61 2wkk h LEU 131 Ca -0.50 0.00 -0.65 0.00 0.09 0.00 0.00 57.88 56.82 2wkk h LEU 131 Cb 1.25 0.00 -0.13 0.00 0.09 0.00 0.00 40.66 41.88 2wkk h LEU 131 CO 0.62 0.04 -0.56 -0.36 0.09 0.00 0.00 178.44 178.27 2wkk s PHE 132 N -3.93 2.27 0.81 1.13 2.99 -1.26 -0.10 117.98 119.89 2wkk s PHE 132 Ca -0.02 -0.77 -0.11 0.00 0.00 0.00 0.00 56.93 56.03 2wkk s PHE 132 Cb 0.11 -1.72 0.08 0.00 0.00 0.00 0.00 43.02 41.49 2wkk s PHE 132 CO 0.52 0.36 1.09 -1.54 -0.00 0.00 0.00 175.22 175.65 2wkk s SER 133 N -3.78 4.20 -0.15 1.36 1.04 -1.26 -4.89 113.70 110.22 2wkk s SER 133 Ca 0.24 1.70 0.00 0.00 0.48 0.00 0.00 55.95 58.37 2wkk s SER 133 Cb 0.07 -2.39 0.03 0.00 0.10 0.00 0.00 66.02 63.82 2wkk s SER 133 CO 0.13 -2.21 -0.10 -0.55 0.98 0.00 0.00 173.24 171.48 2wkk s SER 134 N -3.43 2.68 0.95 7.02 0.15 -1.26 -3.67 113.70 116.14 2wkk s SER 134 Ca 0.62 -0.53 -0.15 0.00 0.70 0.00 0.00 55.95 56.59 2wkk s SER 134 Cb -0.17 -1.05 0.18 0.00 -1.71 0.00 0.00 66.02 63.27 2wkk s SER 134 CO 0.56 -0.11 1.28 -2.16 1.20 0.00 0.00 173.24 174.01 2wkk s PRO 135 N 1.56 0.79 0.14 5.44 0.04 -1.26 -4.94 135.00 136.76 2wkk s PRO 135 Ca 0.03 -0.26 -0.01 0.00 0.04 0.00 0.00 61.00 60.80 2wkk s PRO 135 Cb -0.14 -1.85 -0.04 0.00 0.04 0.00 0.00 34.50 32.51 2wkk s PRO 135 CO -0.09 -2.34 0.31 0.14 0.04 0.00 0.00 177.00 175.06 2wkk s VAL 136 N -3.75 5.28 0.01 -0.36 -7.23 -0.07 -4.72 120.40 109.56 2wkk s VAL 136 Ca 0.71 -0.37 -0.27 0.00 -1.81 0.00 0.00 61.98 60.24 2wkk s VAL 136 Cb -0.06 -3.68 -0.04 0.00 0.56 0.00 0.00 36.38 33.16 2wkk s VAL 136 CO 0.52 -0.02 0.86 -0.89 -0.31 0.00 0.00 175.10 175.27 2wkk s THR 137 N -1.69 4.83 -0.15 5.32 2.01 0.08 -1.74 115.64 124.30 2wkk s THR 137 Ca 0.37 1.82 -0.01 0.00 0.31 0.00 0.00 61.69 64.19 2wkk s THR 137 Cb -0.12 -4.21 0.04 0.00 0.01 0.00 0.00 72.50 68.22 2wkk s THR 137 CO 0.28 0.25 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.71 2wkk s VAL 138 N 0.60 1.06 -0.24 3.82 1.01 -0.37 -0.29 120.40 125.98 2wkk s VAL 138 Ca 0.45 -0.49 -0.08 0.00 0.00 0.00 0.00 61.98 61.86 2wkk s VAL 138 Cb -0.20 -1.18 -0.04 0.00 0.00 0.00 0.00 36.38 34.96 2wkk s VAL 138 CO 0.25 0.21 0.10 -1.81 0.00 0.00 0.00 175.10 173.85 2wkk s ASP 139 N 1.67 5.47 -0.14 3.32 1.11 -0.50 -0.49 116.67 127.11 2wkk s ASP 139 Ca 0.02 -0.09 -0.00 0.00 0.18 0.00 0.00 52.55 52.66 2wkk s ASP 139 Cb -0.14 -1.98 -0.01 0.00 1.07 0.00 0.00 42.92 41.86 2wkk s ASP 139 CO -0.08 0.01 -0.14 -0.69 1.18 0.00 0.00 175.17 175.46 2wkk s VAL 140 N 1.36 2.88 0.08 -1.27 1.01 0.00 -0.49 120.40 123.98 2wkk s VAL 140 Ca 0.06 -0.71 0.08 0.00 0.00 0.00 0.00 61.98 61.41 2wkk s VAL 140 Cb -0.15 -2.22 -0.04 0.00 0.00 0.00 0.00 36.38 33.98 2wkk s VAL 140 CO 0.05 0.51 -0.16 -1.00 0.00 0.00 0.00 175.10 174.51 2wkk s HIS 141 N 0.61 2.60 -0.50 5.22 3.76 0.62 -0.55 115.29 127.05 2wkk s HIS 141 Ca -0.08 -0.23 0.24 0.00 -0.15 0.00 0.00 55.06 54.84 2wkk s HIS 141 Cb -0.16 -1.41 0.43 0.00 1.11 0.00 0.00 32.58 32.54 2wkk s HIS 141 CO 0.03 0.35 1.62 0.78 -0.85 0.00 0.00 174.74 176.67 2wkk h GLY 142 N 4.00 0.00 -3.27 -2.22 0.00 -1.87 -1.43 103.07 98.28 2wkk h GLY 142 Ca -0.49 0.00 -0.05 0.00 0.00 0.00 0.00 47.33 46.79 2wkk h GLY 142 CO 0.48 0.00 0.01 0.48 0.00 0.00 0.00 176.54 177.51 2wkk s LEU 143 N -5.79 0.08 0.14 3.11 2.34 -1.24 -3.62 118.68 113.69 2wkk s LEU 143 Ca 0.07 -0.09 -0.33 0.00 0.06 0.00 0.00 54.13 53.84 2wkk s LEU 143 Cb 0.07 2.06 -0.13 0.00 -0.56 0.00 0.00 46.19 47.63 2wkk s LEU 143 CO 0.66 -0.82 1.69 -0.11 -1.06 0.00 0.00 176.35 176.71 2wkk n LEU 144 N -0.02 3.52 -4.84 1.48 0.00 -1.25 -4.84 117.00 111.05 2wkk n LEU 144 Ca -0.17 1.05 -0.30 0.00 0.00 0.00 0.00 56.01 56.59 2wkk n LEU 144 Cb 0.63 -1.48 0.09 0.00 0.00 0.00 0.00 43.42 42.65 2wkk n LEU 144 CO 0.17 -0.06 0.74 -2.16 0.00 0.00 0.00 177.39 176.07 2wkk s PRO 145 N 1.61 2.12 0.44 1.96 0.04 -1.26 -4.99 135.00 134.92 2wkk s PRO 145 Ca 0.80 0.43 -0.25 0.00 0.04 0.00 0.00 61.00 62.02 2wkk s PRO 145 Cb -0.60 -1.94 -0.09 0.00 0.04 0.00 0.00 34.50 31.91 2wkk s PRO 145 CO 0.38 -1.55 1.24 -2.30 0.04 0.00 0.00 177.00 174.81 2wkk n PRO 146 N -3.35 1.81 -4.04 0.56 -0.02 -1.26 -4.97 135.00 123.73 2wkk n PRO 146 Ca 0.07 0.65 -0.35 0.00 -2.02 0.00 0.00 63.50 61.84 2wkk n PRO 146 Cb 0.58 -2.36 -0.09 0.00 -0.02 0.00 0.00 33.50 31.61 2wkk n PRO 146 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 2wkk s LEU 147 N -1.75 3.92 0.82 2.45 1.43 -1.26 -5.10 118.68 119.19 2wkk s LEU 147 Ca 0.63 0.20 -0.11 0.00 -1.03 0.00 0.00 54.13 53.81 2wkk s LEU 147 Cb -0.50 -1.96 0.09 0.00 0.03 0.00 0.00 46.19 43.85 2wkk s LEU 147 CO 0.57 0.28 1.13 -2.16 0.23 0.00 0.00 176.35 176.40 2wkk s PRO 148 N -0.24 1.75 0.98 1.29 0.04 -1.26 -5.00 135.00 132.55 2wkk s PRO 148 Ca 0.08 1.44 -0.11 0.00 0.04 0.00 0.00 61.00 62.45 2wkk s PRO 148 Cb -0.12 -1.82 0.18 0.00 0.04 0.00 0.00 34.50 32.78 2wkk s PRO 148 CO 0.01 -2.07 1.09 -2.14 0.04 0.00 0.00 177.00 173.93 2wkk s PRO 149 N -4.58 0.52 0.00 0.56 0.02 -1.26 -5.29 135.00 124.96 2wkk s PRO 149 Ca 0.66 1.10 0.02 0.00 0.02 0.00 0.00 61.00 62.80 2wkk s PRO 149 Cb -0.22 -1.70 0.14 0.00 0.02 0.00 0.00 34.50 32.74 2wkk s PRO 149 CO 0.54 -2.83 0.62 0.00 -0.33 0.00 0.00 177.00 175.01