#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jrk s ILE 2 N 0.00 4.24 0.14 1.12 1.09 -1.26 -0.85 121.20 125.67 1jrk s ILE 2 Ca 0.00 1.58 0.04 0.00 -1.10 0.00 0.00 60.65 61.17 1jrk s ILE 2 Cb 0.00 -4.01 -0.04 0.00 -1.06 0.00 0.00 42.46 37.34 1jrk s ILE 2 CO 0.00 0.04 -0.09 0.68 -0.10 0.00 0.00 174.94 175.47 1jrk s VAL 3 N 1.83 1.04 0.04 2.92 -7.23 0.83 -1.10 120.40 118.73 1jrk s VAL 3 Ca 0.56 -2.03 0.03 0.00 -1.81 0.00 0.00 61.98 58.73 1jrk s VAL 3 Cb -0.26 -1.84 -0.02 0.00 0.56 0.00 0.00 36.38 34.82 1jrk s VAL 3 CO 0.24 -0.75 -0.09 0.28 -0.31 0.00 0.00 175.10 174.47 1jrk s THR 4 N -3.41 0.67 0.07 5.32 -1.32 -0.37 -0.96 115.64 115.64 1jrk s THR 4 Ca 0.16 -1.02 0.01 0.00 -1.21 0.00 0.00 61.69 59.63 1jrk s THR 4 Cb 0.03 -0.70 -0.04 0.00 -1.51 0.00 0.00 72.50 70.29 1jrk s THR 4 CO -0.00 -0.27 -0.06 -0.44 -2.21 0.00 0.00 174.62 171.64 1jrk s SER 5 N -1.42 0.90 -0.13 8.08 0.01 -0.47 -0.74 113.70 119.94 1jrk s SER 5 Ca -0.06 -0.84 0.02 0.00 1.31 0.00 0.00 55.95 56.38 1jrk s SER 5 Cb -0.09 0.09 0.01 0.00 0.21 0.00 0.00 66.02 66.25 1jrk s SER 5 CO 0.01 -0.40 -0.20 -0.83 0.41 0.00 0.00 173.24 172.23 1jrk s GLY 6 N -2.50 1.25 -0.50 3.44 0.00 0.17 -0.59 107.32 108.58 1jrk s GLY 6 Ca 0.03 -0.97 -0.15 0.00 0.00 0.00 0.00 44.72 43.64 1jrk s GLY 6 CO -0.04 0.04 0.44 0.14 0.00 0.00 0.00 173.10 173.68 1jrk s VAL 7 N 0.84 5.07 -0.29 1.40 1.01 0.10 -3.88 120.40 124.65 1jrk s VAL 7 Ca -0.08 -1.37 -0.06 0.00 0.00 0.00 0.00 61.98 60.47 1jrk s VAL 7 Cb -0.15 -4.17 0.02 0.00 0.00 0.00 0.00 36.38 32.07 1jrk s VAL 7 CO -0.01 -0.74 0.06 -0.22 0.00 0.00 0.00 175.10 174.19 1jrk s LEU 8 N 1.58 3.81 -0.21 3.92 2.96 -1.26 -1.33 118.68 128.16 1jrk s LEU 8 Ca 0.04 -0.81 0.01 0.00 -0.22 0.00 0.00 54.13 53.15 1jrk s LEU 8 Cb -0.27 -1.84 0.03 0.00 0.50 0.00 0.00 46.19 44.61 1jrk s LEU 8 CO 0.04 -0.20 -0.16 -0.69 -1.32 0.00 0.00 176.35 174.02 1jrk s VAL 9 N 1.45 2.18 -0.09 1.68 1.01 -1.26 -2.33 120.40 123.05 1jrk s VAL 9 Ca 0.01 -1.13 -0.00 0.00 0.00 0.00 0.00 61.98 60.86 1jrk s VAL 9 Cb -0.17 -2.04 0.02 0.00 0.00 0.00 0.00 36.38 34.19 1jrk s VAL 9 CO 0.01 0.35 -0.05 -1.61 0.00 0.00 0.00 175.10 173.81 1jrk s GLU 10 N 1.24 1.16 -1.18 2.72 2.02 0.49 -4.88 118.70 120.28 1jrk s GLU 10 Ca 0.01 -0.13 -0.07 0.00 0.02 0.00 0.00 54.97 54.80 1jrk s GLU 10 Cb -0.15 -1.30 -0.02 0.00 0.10 0.00 0.00 34.13 32.76 1jrk s GLU 10 CO -0.10 -0.24 0.82 -1.71 0.02 0.00 0.00 175.26 174.05 1jrk n ASN 11 N 4.86 -3.81 0.00 -0.19 2.85 -1.26 -1.78 115.26 115.92 1jrk n ASN 11 Ca -0.12 -0.81 0.00 0.00 -0.11 0.00 0.00 54.58 53.54 1jrk n ASN 11 Cb 0.50 -4.37 0.00 0.00 1.24 0.00 0.00 39.78 37.15 1jrk n ASN 11 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1jrk n GLY 12 N -1.44 0.23 3.23 8.20 0.00 -1.26 -4.99 105.19 109.16 1jrk n GLY 12 Ca -0.18 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.58 1jrk n GLY 12 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jrk s LYS 13 N -1.10 1.43 -0.08 1.61 1.02 -0.73 -1.68 119.74 120.21 1jrk s LYS 13 Ca 0.00 -0.87 0.03 0.00 0.02 0.00 0.00 55.97 55.15 1jrk s LYS 13 Cb 0.00 -1.50 -0.02 0.00 -0.52 0.00 0.00 37.83 35.79 1jrk s LYS 13 CO 0.00 0.39 -0.16 0.54 -0.92 0.00 0.00 175.35 175.20 1jrk s VAL 14 N -0.71 2.82 -0.15 3.17 0.11 -0.57 -0.38 120.40 124.69 1jrk s VAL 14 Ca 0.07 -0.79 -0.22 0.00 -2.93 0.00 0.00 61.98 58.11 1jrk s VAL 14 Cb -0.08 -2.12 -0.03 0.00 -1.53 0.00 0.00 36.38 32.62 1jrk s VAL 14 CO 0.01 0.57 0.69 -0.22 -3.33 0.00 0.00 175.10 172.81 1jrk s LEU 15 N -0.27 4.20 0.12 2.54 2.96 -0.98 -0.49 118.68 126.76 1jrk s LEU 15 Ca 0.01 1.00 0.05 0.00 -0.22 0.00 0.00 54.13 54.98 1jrk s LEU 15 Cb -0.13 -3.01 -0.04 0.00 0.50 0.00 0.00 46.19 43.51 1jrk s LEU 15 CO 0.03 -0.25 -0.13 -0.76 -1.32 0.00 0.00 176.35 173.92 1jrk s LEU 16 N 1.62 2.42 0.07 -0.68 1.43 -0.23 -4.54 118.68 118.76 1jrk s LEU 16 Ca 0.33 -0.84 0.05 0.00 -1.03 0.00 0.00 54.13 52.65 1jrk s LEU 16 Cb -0.16 -0.47 -0.03 0.00 0.03 0.00 0.00 46.19 45.56 1jrk s LEU 16 CO 0.13 -0.19 -0.15 0.68 0.23 0.00 0.00 176.35 177.04 1jrk s VAL 17 N -2.36 1.19 0.19 -1.59 -7.23 -0.80 -0.48 120.40 109.32 1jrk s VAL 17 Ca 0.09 -1.27 -0.30 0.00 -1.81 0.00 0.00 61.98 58.70 1jrk s VAL 17 Cb -0.03 -1.12 -0.08 0.00 0.56 0.00 0.00 36.38 35.70 1jrk s VAL 17 CO 0.02 -0.15 1.27 -0.54 -0.31 0.00 0.00 175.10 175.39 1jrk s LYS 18 N -1.62 4.43 -0.06 4.82 1.02 -1.26 -1.00 119.74 126.07 1jrk s LYS 18 Ca -0.00 1.99 -0.30 0.00 0.02 0.00 0.00 55.97 57.68 1jrk s LYS 18 Cb -0.10 -3.21 -0.03 0.00 -0.52 0.00 0.00 37.83 33.98 1jrk s LYS 18 CO 0.02 -0.19 1.15 -1.58 -0.92 0.00 0.00 175.35 173.83 1jrk s HIS 19 N 0.03 3.28 0.49 3.18 5.65 -0.75 -4.91 115.29 122.27 1jrk s HIS 19 Ca 0.55 1.32 0.21 0.00 0.25 0.00 0.00 55.06 57.39 1jrk s HIS 19 Cb -0.35 -3.36 1.16 0.00 -1.18 0.00 0.00 32.58 28.85 1jrk s HIS 19 CO 0.38 -1.03 1.62 0.87 -0.65 0.00 0.00 174.74 175.93 1jrk h LYS 20 N 7.34 0.00 0.00 2.88 6.56 -1.93 0.89 116.57 132.30 1jrk h LYS 20 Ca -0.34 0.00 -0.03 0.00 -1.06 0.00 0.00 60.65 59.22 1jrk h LYS 20 Cb 1.16 0.00 -0.00 0.00 -0.57 0.00 0.00 32.23 32.82 1jrk h LYS 20 CO 0.87 0.00 -1.10 0.54 -2.06 0.00 0.00 179.45 177.70 1jrk n ARG 21 N -2.60 0.04 0.18 3.15 1.74 -1.26 -4.80 116.66 113.12 1jrk n ARG 21 Ca -0.01 0.02 0.05 0.00 -0.77 0.00 0.00 57.85 57.13 1jrk n ARG 21 Cb 0.45 -0.64 0.31 0.00 -1.02 0.00 0.00 32.46 31.57 1jrk n ARG 21 CO 0.00 0.00 0.00 -0.07 -1.52 0.00 0.00 177.63 176.04 1jrk h LEU 22 N -0.05 0.00 0.00 0.55 3.38 -1.96 -3.46 115.31 113.76 1jrk h LEU 22 Ca -0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.93 1jrk h LEU 22 Cb 1.04 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.79 1jrk h LEU 22 CO -0.02 0.39 0.00 0.61 0.09 0.00 0.00 178.44 179.50 1jrk n GLY 23 N 0.30 2.18 3.78 0.83 0.00 0.30 -4.93 105.19 107.65 1jrk n GLY 23 Ca -0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 1jrk n GLY 23 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1jrk s VAL 24 N -0.48 3.50 0.32 1.61 -7.23 -1.26 -4.30 120.40 112.55 1jrk s VAL 24 Ca 0.00 0.59 -0.27 0.00 -1.81 0.00 0.00 61.98 60.49 1jrk s VAL 24 Cb 0.00 -3.14 -0.09 0.00 0.56 0.00 0.00 36.38 33.71 1jrk s VAL 24 CO 0.00 -0.53 1.03 -0.31 -0.31 0.00 0.00 175.10 174.98 1jrk s TYR 25 N -2.66 3.57 0.18 2.82 1.51 0.28 -1.81 117.35 121.24 1jrk s TYR 25 Ca 0.63 1.73 0.01 0.00 -1.01 0.00 0.00 57.07 58.43 1jrk s TYR 25 Cb -0.18 -3.13 -0.04 0.00 -0.11 0.00 0.00 41.96 38.50 1jrk s TYR 25 CO 0.48 -0.28 0.05 0.96 -1.11 0.00 0.00 175.55 175.65 1jrk s ILE 26 N -1.39 0.41 0.06 2.71 -4.36 -0.17 -0.60 121.20 117.87 1jrk s ILE 26 Ca 0.49 -1.96 -0.30 0.00 -0.26 0.00 0.00 60.65 58.61 1jrk s ILE 26 Cb -0.26 -2.23 -0.05 0.00 1.25 0.00 0.00 42.46 41.17 1jrk s ILE 26 CO 0.33 -0.34 1.16 -0.31 0.24 0.00 0.00 174.94 176.02 1jrk s TYR 27 N -3.84 3.48 0.16 1.37 1.51 -1.26 -1.91 117.35 116.86 1jrk s TYR 27 Ca 0.28 1.38 -0.34 0.00 -1.01 0.00 0.00 57.07 57.38 1jrk s TYR 27 Cb 0.07 -3.37 -0.15 0.00 -0.11 0.00 0.00 41.96 38.40 1jrk s TYR 27 CO 0.06 -1.05 1.35 -2.30 -1.11 0.00 0.00 175.55 172.50 1jrk n PRO 28 N 3.79 1.56 -2.97 -1.71 -0.02 -1.25 -4.55 135.00 129.85 1jrk n PRO 28 Ca 0.08 0.56 0.00 0.00 -2.02 0.00 0.00 63.50 62.12 1jrk n PRO 28 Cb 0.47 -2.19 0.00 0.00 -0.02 0.00 0.00 33.50 31.76 1jrk n PRO 28 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1jrk n GLY 29 N 2.48 -0.55 0.00 -1.23 0.00 -1.26 -0.66 105.19 103.97 1jrk n GLY 29 Ca 0.16 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.44 1jrk n GLY 29 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jrk n GLY 30 N 0.00 -1.56 3.72 -0.02 0.00 0.08 -4.89 105.19 102.52 1jrk n GLY 30 Ca 0.00 -1.23 -0.43 0.00 0.00 0.00 0.00 46.02 44.36 1jrk n GLY 30 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1jrk n HIS 31 N 7.65 2.70 -2.93 1.61 8.25 -1.26 -1.24 115.22 130.00 1jrk n HIS 31 Ca 0.00 0.17 -0.42 0.00 -0.26 0.00 0.00 57.72 57.21 1jrk n HIS 31 Cb 0.00 -2.62 -0.05 0.00 1.12 0.00 0.00 29.99 28.44 1jrk n HIS 31 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1jrk s VAL 32 N 0.61 4.69 1.11 1.59 1.01 -0.26 -4.88 120.40 124.27 1jrk s VAL 32 Ca 0.71 0.83 -0.12 0.00 0.00 0.00 0.00 61.98 63.39 1jrk s VAL 32 Cb -0.53 -4.26 0.25 0.00 0.00 0.00 0.00 36.38 31.84 1jrk s VAL 32 CO 0.40 -0.52 1.05 -1.61 0.00 0.00 0.00 175.10 174.42 1jrk s GLU 33 N 3.21 -0.47 -0.03 2.72 0.41 -1.26 -4.85 118.70 118.43 1jrk s GLU 33 Ca 0.32 0.86 -0.23 0.00 -0.41 0.00 0.00 54.97 55.51 1jrk s GLU 33 Cb -0.13 -1.60 -0.16 0.00 -1.78 0.00 0.00 34.13 30.46 1jrk s GLU 33 CO 0.19 -3.43 1.02 1.25 -0.49 0.00 0.00 175.26 173.80 1jrk h HIS 34 N -2.41 -0.28 0.00 1.61 2.76 -2.01 -3.27 115.15 111.56 1jrk h HIS 34 Ca -0.58 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 57.58 1jrk h HIS 34 Cb 1.32 0.09 0.00 0.00 1.55 0.00 0.00 27.41 30.38 1jrk h HIS 34 CO 0.30 0.11 0.00 0.27 -1.30 0.00 0.00 177.93 177.31 1jrk n ASN 35 N -5.01 0.01 -4.38 3.26 6.94 -1.26 -4.81 115.26 110.01 1jrk n ASN 35 Ca -0.08 -1.30 -0.20 0.00 -0.02 0.00 0.00 54.58 52.98 1jrk n ASN 35 Cb 0.26 -0.01 -0.10 0.00 -2.36 0.00 0.00 39.78 37.57 1jrk n ASN 35 CO 0.00 0.00 0.00 -1.83 -1.03 0.00 0.00 177.26 174.40 1jrk s GLU 36 N -1.98 1.43 0.34 -3.83 -1.05 -1.23 -5.15 118.70 107.23 1jrk s GLU 36 Ca 0.00 -1.68 -0.02 0.00 -0.15 0.00 0.00 54.97 53.12 1jrk s GLU 36 Cb 0.00 -1.12 -0.04 0.00 -0.44 0.00 0.00 34.13 32.53 1jrk s GLU 36 CO 0.00 0.11 0.57 0.95 0.95 0.00 0.00 175.26 177.84 1jrk s THR 37 N -3.01 5.07 0.53 1.83 -4.23 -1.26 -4.77 115.64 109.81 1jrk s THR 37 Ca 0.26 -0.25 0.28 0.00 -1.18 0.00 0.00 61.69 60.79 1jrk s THR 37 Cb 0.01 -3.82 0.33 0.00 1.34 0.00 0.00 72.50 70.36 1jrk s THR 37 CO 0.09 -0.51 2.19 -0.65 -0.54 0.00 0.00 174.62 175.20 1jrk h PRO 38 N 1.00 0.00 -0.23 3.99 0.11 -1.98 -0.32 132.00 134.56 1jrk h PRO 38 Ca -0.49 0.00 -0.20 0.00 0.11 0.00 0.00 66.00 65.43 1jrk h PRO 38 Cb 1.21 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1jrk h PRO 38 CO 0.63 0.04 -0.62 0.82 -0.21 0.00 0.00 178.00 178.66 1jrk h ILE 39 N 0.00 1.28 -0.12 4.15 1.08 -2.00 -2.16 117.51 119.73 1jrk h ILE 39 Ca -0.00 -1.81 -0.21 0.00 -0.39 0.00 0.00 64.86 62.45 1jrk h ILE 39 Cb 0.10 1.78 0.00 0.00 -3.07 0.00 0.00 36.82 35.64 1jrk h ILE 39 CO 0.01 0.58 -0.76 -0.33 -0.69 0.00 0.00 178.15 176.96 1jrk h GLU 40 N 0.59 0.63 -0.60 2.37 4.39 -1.73 -2.99 114.58 117.24 1jrk h GLU 40 Ca -0.01 -0.52 -0.05 0.00 0.34 0.00 0.00 59.36 59.12 1jrk h GLU 40 Cb 1.24 0.11 -0.03 0.00 -0.10 0.00 0.00 28.75 29.97 1jrk h GLU 40 CO 0.13 1.14 0.18 0.00 -1.16 0.00 0.00 179.01 179.30 1jrk h ALA 41 N 0.72 0.79 -0.26 3.43 0.00 -1.08 0.51 119.26 123.37 1jrk h ALA 41 Ca -0.04 -0.21 -0.10 0.00 0.00 0.00 0.00 54.91 54.56 1jrk h ALA 41 Cb 1.36 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.91 1jrk h ALA 41 CO 0.15 0.46 -0.28 -0.24 0.00 0.00 0.00 179.25 179.34 1jrk h VAL 42 N 0.86 1.27 0.18 0.00 3.04 -1.41 0.81 116.25 121.00 1jrk h VAL 42 Ca 0.19 -1.33 -0.01 0.00 -1.01 0.00 0.00 66.70 64.54 1jrk h VAL 42 Cb 0.29 1.38 0.00 0.00 -2.01 0.00 0.00 31.29 30.95 1jrk h VAL 42 CO -0.01 0.42 -0.09 0.11 -1.01 0.00 0.00 177.57 177.00 1jrk h LYS 43 N 0.45 -0.24 -0.06 4.17 1.57 -1.36 -1.57 116.57 119.54 1jrk h LYS 43 Ca 0.06 0.02 0.03 0.00 -1.87 0.00 0.00 60.65 58.89 1jrk h LYS 43 Cb 0.72 0.05 -0.04 0.00 0.08 0.00 0.00 32.23 33.04 1jrk h LYS 43 CO 0.05 0.14 -0.18 -0.09 -0.57 0.00 0.00 179.45 178.81 1jrk h ARG 44 N -0.68 -0.25 -0.09 3.15 2.43 -0.75 -2.50 114.38 115.69 1jrk h ARG 44 Ca -0.02 0.02 -0.10 0.00 -0.81 0.00 0.00 59.98 59.06 1jrk h ARG 44 Cb 0.49 0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 30.08 1jrk h ARG 44 CO 0.04 -0.17 -0.39 0.93 -1.51 0.00 0.00 179.97 178.88 1jrk h GLU 45 N -0.26 0.19 -0.42 0.20 4.39 -0.90 -1.66 114.58 116.12 1jrk h GLU 45 Ca 0.08 -0.08 -0.04 0.00 0.34 0.00 0.00 59.36 59.65 1jrk h GLU 45 Cb 0.36 -0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.99 1jrk h GLU 45 CO -0.21 0.55 0.10 0.35 -1.16 0.00 0.00 179.01 178.64 1jrk h PHE 46 N 0.16 0.71 -0.24 4.33 3.57 -1.14 -1.73 116.94 122.60 1jrk h PHE 46 Ca 0.02 -0.09 -0.14 0.00 3.53 0.00 0.00 57.97 61.29 1jrk h PHE 46 Cb 0.76 -0.20 -0.01 0.00 2.79 0.00 0.00 35.95 39.29 1jrk h PHE 46 CO 0.01 0.67 -0.44 1.49 -2.23 0.00 0.00 178.31 177.81 1jrk h GLU 47 N 0.54 0.61 0.00 1.11 4.81 -1.24 -0.14 114.58 120.27 1jrk h GLU 47 Ca 0.13 -0.33 -0.08 0.00 -0.13 0.00 0.00 59.36 58.95 1jrk h GLU 47 Cb 0.32 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.71 1jrk h GLU 47 CO 0.00 0.93 -0.39 0.93 -0.73 0.00 0.00 179.01 179.75 1jrk h GLU 48 N 0.49 0.00 0.02 1.92 5.08 -1.22 0.10 114.58 120.98 1jrk h GLU 48 Ca 0.03 0.00 -0.30 0.00 -1.00 0.00 0.00 59.36 58.10 1jrk h GLU 48 Cb 0.97 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.17 1jrk h GLU 48 CO 0.09 0.39 -1.71 0.93 -1.00 0.00 0.00 179.01 177.71 1jrk h GLU 49 N 0.00 0.05 0.00 2.33 5.08 -1.19 -3.42 114.58 117.43 1jrk h GLU 49 Ca -0.00 -0.08 -0.00 0.00 -1.00 0.00 0.00 59.36 58.27 1jrk h GLU 49 Cb 0.96 0.03 -0.00 0.00 0.50 0.00 0.00 28.75 30.24 1jrk h GLU 49 CO 0.05 0.65 -1.02 0.25 -1.00 0.00 0.00 179.01 177.94 1jrk n THR 50 N -3.14 0.01 0.00 1.13 -2.24 -0.08 -4.31 114.28 105.65 1jrk n THR 50 Ca -0.18 -0.01 0.00 0.00 -2.27 0.00 0.00 64.05 61.59 1jrk n THR 50 Cb 1.05 0.12 0.00 0.00 -2.10 0.00 0.00 70.33 69.40 1jrk n THR 50 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1jrk n GLY 51 N 2.61 1.99 3.82 3.38 0.00 0.35 -0.03 105.19 117.30 1jrk n GLY 51 Ca -0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 1jrk n GLY 51 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1jrk s ILE 52 N -2.34 4.72 -0.17 -0.61 -1.09 -1.25 -0.84 121.20 119.61 1jrk s ILE 52 Ca 0.00 1.14 -0.06 0.00 -2.23 0.00 0.00 60.65 59.50 1jrk s ILE 52 Cb 0.00 -3.86 -0.04 0.00 -1.58 0.00 0.00 42.46 36.99 1jrk s ILE 52 CO 0.00 0.40 0.04 -0.69 -1.23 0.00 0.00 174.94 173.46 1jrk s VAL 53 N -1.29 4.60 0.41 2.92 1.01 -0.42 -2.97 120.40 124.66 1jrk s VAL 53 Ca 0.34 -0.10 0.04 0.00 0.00 0.00 0.00 61.98 62.26 1jrk s VAL 53 Cb -0.18 -3.06 -0.02 0.00 0.00 0.00 0.00 36.38 33.12 1jrk s VAL 53 CO 0.20 0.47 0.14 0.68 0.00 0.00 0.00 175.10 176.59 1jrk s VAL 54 N 0.31 0.57 -0.05 2.92 -7.23 -1.26 -0.46 120.40 115.20 1jrk s VAL 54 Ca 0.02 -2.00 -0.02 0.00 -1.81 0.00 0.00 61.98 58.17 1jrk s VAL 54 Cb -0.13 -2.35 0.04 0.00 0.56 0.00 0.00 36.38 34.50 1jrk s VAL 54 CO 0.01 0.00 0.11 -0.70 -0.31 0.00 0.00 175.10 174.21 1jrk s GLU 55 N -3.70 0.04 0.27 4.82 2.56 0.20 -4.83 118.70 118.06 1jrk s GLU 55 Ca 0.24 0.35 -0.29 0.00 0.00 0.00 0.00 54.97 55.27 1jrk s GLU 55 Cb 0.02 -0.23 -0.10 0.00 2.00 0.00 0.00 34.13 35.83 1jrk s GLU 55 CO 0.15 -0.19 1.30 -2.14 -0.56 0.00 0.00 175.26 173.81 1jrk s PRO 56 N 1.35 4.39 -0.05 4.30 0.02 -1.26 -0.73 135.00 143.02 1jrk s PRO 56 Ca -0.07 2.12 -0.00 0.00 0.02 0.00 0.00 61.00 63.07 1jrk s PRO 56 Cb -0.12 -3.13 0.03 0.00 0.02 0.00 0.00 34.50 31.30 1jrk s PRO 56 CO -0.05 -0.18 -0.01 0.96 -0.33 0.00 0.00 177.00 177.39 1jrk s ILE 57 N -0.63 0.31 0.02 2.83 -4.36 -0.53 -4.91 121.20 113.93 1jrk s ILE 57 Ca 0.52 0.06 -0.00 0.00 -0.26 0.00 0.00 60.65 60.97 1jrk s ILE 57 Cb -0.38 -0.42 0.00 0.00 1.25 0.00 0.00 42.46 42.91 1jrk s ILE 57 CO 0.46 0.20 0.03 0.61 0.24 0.00 0.00 174.94 176.48 1jrk n GLY 58 N 4.48 2.73 3.77 6.27 0.00 -1.26 -4.36 105.19 116.82 1jrk n GLY 58 Ca -0.19 -1.28 -0.39 0.00 0.00 0.00 0.00 46.02 44.16 1jrk n GLY 58 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1jrk s PHE 59 N -6.06 3.90 0.04 1.61 5.36 -1.26 -4.64 117.98 116.92 1jrk s PHE 59 Ca 0.01 1.79 0.02 0.00 -0.96 0.00 0.00 56.93 57.79 1jrk s PHE 59 Cb -0.00 -2.89 -0.02 0.00 -0.34 0.00 0.00 43.02 39.76 1jrk s PHE 59 CO 0.01 0.43 -0.07 0.95 -1.46 0.00 0.00 175.22 175.07 1jrk s THR 60 N -1.27 0.50 0.16 0.12 -4.23 -1.26 -0.91 115.64 108.75 1jrk s THR 60 Ca 0.41 -1.03 0.13 0.00 -1.18 0.00 0.00 61.69 60.02 1jrk s THR 60 Cb -0.23 -0.57 0.01 0.00 1.34 0.00 0.00 72.50 73.05 1jrk s THR 60 CO 0.28 -0.37 1.59 1.88 -0.54 0.00 0.00 174.62 177.46 1jrk h TYR 61 N 4.57 0.00 0.00 3.99 -1.99 -1.98 -3.47 116.97 118.09 1jrk h TYR 61 Ca -0.35 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.38 1jrk h TYR 61 Cb 1.20 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.93 1jrk h TYR 61 CO 0.64 0.57 0.00 0.41 -0.00 0.00 0.00 178.16 179.78 1jrk n GLY 62 N 0.52 1.33 3.60 3.88 0.00 -1.26 -5.07 105.19 108.20 1jrk n GLY 62 Ca -0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 1jrk n GLY 62 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1jrk s ILE 63 N -2.00 3.50 0.09 -0.61 1.01 -1.26 -5.01 121.20 116.92 1jrk s ILE 63 Ca 0.00 0.52 0.06 0.00 0.00 0.00 0.00 60.65 61.23 1jrk s ILE 63 Cb 0.00 -3.64 -0.03 0.00 0.01 0.00 0.00 42.46 38.79 1jrk s ILE 63 CO 0.00 -0.39 -0.16 -0.51 0.00 0.00 0.00 174.94 173.88 1jrk s ILE 64 N 6.59 1.33 -0.10 2.92 1.10 -1.26 -3.66 121.20 128.12 1jrk s ILE 64 Ca 0.79 -1.42 -0.32 0.00 -0.51 0.00 0.00 60.65 59.19 1jrk s ILE 64 Cb -0.23 -1.27 0.12 0.00 0.15 0.00 0.00 42.46 41.23 1jrk s ILE 64 CO 0.33 -0.19 1.14 -0.62 -2.11 0.00 0.00 174.94 173.49 1jrk s ASP 65 N -1.86 -0.17 0.48 4.50 -1.08 -1.22 -5.04 116.67 112.28 1jrk s ASP 65 Ca 0.02 -0.05 0.18 0.00 -0.52 0.00 0.00 52.55 52.18 1jrk s ASP 65 Cb -0.10 0.22 1.17 0.00 -1.46 0.00 0.00 42.92 42.76 1jrk s ASP 65 CO 0.03 -0.37 2.04 -0.33 0.52 0.00 0.00 175.17 177.06 1jrk h GLU 66 N 2.00 0.00 -0.00 4.34 3.07 -2.06 -3.18 114.58 118.76 1jrk h GLU 66 Ca -0.16 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.70 1jrk h GLU 66 Cb 1.19 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.10 1jrk h GLU 66 CO 0.26 0.14 -0.63 0.09 -1.40 0.00 0.00 179.01 177.46 1jrk n ASN 67 N -4.17 0.68 -3.58 1.42 3.02 -1.26 -4.96 115.26 106.41 1jrk n ASN 67 Ca -0.02 -0.50 -0.16 0.00 -0.03 0.00 0.00 54.58 53.86 1jrk n ASN 67 Cb 0.22 0.46 -0.07 0.00 -0.61 0.00 0.00 39.78 39.79 1jrk n ASN 67 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1jrk s ALA 68 N -2.98 -1.67 -0.06 5.41 0.00 -1.20 -5.16 121.76 116.11 1jrk s ALA 68 Ca 0.11 1.44 0.04 0.00 0.00 0.00 0.00 51.96 53.55 1jrk s ALA 68 Cb 0.17 -0.36 -0.02 0.00 0.00 0.00 0.00 23.12 22.91 1jrk s ALA 68 CO 0.74 -0.35 -0.19 0.54 0.00 0.00 0.00 175.76 176.51 1jrk s VAL 69 N -0.69 2.63 0.32 0.00 0.11 -1.26 -3.41 120.40 118.09 1jrk s VAL 69 Ca -0.08 -0.87 -0.26 0.00 -2.93 0.00 0.00 61.98 57.85 1jrk s VAL 69 Cb -0.02 -2.01 -0.10 0.00 -1.53 0.00 0.00 36.38 32.72 1jrk s VAL 69 CO 0.07 0.57 0.94 -0.70 -3.33 0.00 0.00 175.10 172.65 1jrk s GLU 70 N -0.38 4.58 -0.00 1.54 2.12 -1.24 -5.05 118.70 120.26 1jrk s GLU 70 Ca 0.04 1.32 0.03 0.00 0.36 0.00 0.00 54.97 56.72 1jrk s GLU 70 Cb -0.12 -2.81 -0.03 0.00 0.26 0.00 0.00 34.13 31.42 1jrk s GLU 70 CO 0.02 0.29 -0.08 1.03 -0.54 0.00 0.00 175.26 175.97 1jrk s ARG 71 N -2.04 2.51 0.38 4.30 1.81 -1.26 -5.06 118.95 119.59 1jrk s ARG 71 Ca 0.50 -0.74 -0.26 0.00 -1.72 0.00 0.00 55.73 53.51 1jrk s ARG 71 Cb -0.19 -2.47 -0.11 0.00 -0.45 0.00 0.00 34.95 31.74 1jrk s ARG 71 CO 0.24 0.60 1.16 -0.35 -0.68 0.00 0.00 175.30 176.27 1jrk n PRO 72 N 1.65 1.73 -2.57 3.54 -0.04 -1.26 -4.84 135.00 133.20 1jrk n PRO 72 Ca -0.16 0.61 -0.41 0.00 -0.04 0.00 0.00 63.50 63.51 1jrk n PRO 72 Cb 0.52 -2.19 -0.05 0.00 -0.04 0.00 0.00 33.50 31.75 1jrk n PRO 72 CO 0.00 0.00 0.00 1.41 -0.04 0.00 0.00 175.50 176.87 1jrk s MET 73 N -1.97 4.68 0.87 0.54 1.75 -0.09 -4.87 119.30 120.21 1jrk s MET 73 Ca 0.60 1.67 -0.11 0.00 -1.25 0.00 0.00 55.69 56.60 1jrk s MET 73 Cb -0.57 -3.26 0.11 0.00 2.84 0.00 0.00 34.83 33.96 1jrk s MET 73 CO 0.59 0.23 1.09 -2.14 -0.65 0.00 0.00 175.02 174.15 1jrk s PRO 74 N -0.89 1.47 0.25 4.11 0.02 -1.26 -4.20 135.00 134.49 1jrk s PRO 74 Ca 0.46 1.02 -0.04 0.00 0.02 0.00 0.00 61.00 62.46 1jrk s PRO 74 Cb -0.29 -1.82 0.28 0.00 0.02 0.00 0.00 34.50 32.69 1jrk s PRO 74 CO 0.36 -2.15 1.77 1.25 -0.33 0.00 0.00 177.00 177.89 1jrk h LEU 75 N -1.49 0.88 -7.36 -5.54 5.85 -0.21 -3.47 115.31 103.96 1jrk h LEU 75 Ca -0.47 -0.19 0.21 0.00 0.84 0.00 0.00 57.88 58.27 1jrk h LEU 75 Cb 1.27 -0.23 -0.11 0.00 0.37 0.00 0.00 40.66 41.95 1jrk h LEU 75 CO 0.52 0.88 0.60 0.54 -0.34 0.00 0.00 178.44 180.64 1jrk s VAL 76 N -5.17 0.00 -0.06 1.05 0.11 -1.08 -5.04 120.40 110.21 1jrk s VAL 76 Ca -0.10 -0.36 -0.01 0.00 -2.93 0.00 0.00 61.98 58.57 1jrk s VAL 76 Cb 0.15 -1.71 0.03 0.00 -1.53 0.00 0.00 36.38 33.31 1jrk s VAL 76 CO 0.82 0.00 0.00 -0.63 -3.33 0.00 0.00 175.10 171.97 1jrk s ILE 77 N -2.95 0.29 0.03 7.04 1.01 -1.26 -0.76 121.20 124.59 1jrk s ILE 77 Ca 0.11 0.13 0.05 0.00 0.00 0.00 0.00 60.65 60.95 1jrk s ILE 77 Cb 0.00 -0.43 -0.02 0.00 0.01 0.00 0.00 42.46 42.02 1jrk s ILE 77 CO -0.02 0.22 -0.16 -0.76 0.00 0.00 0.00 174.94 174.22 1jrk s LEU 78 N 1.70 2.14 -0.46 2.97 1.43 -0.81 -4.94 118.68 120.70 1jrk s LEU 78 Ca 0.00 -0.43 -0.16 0.00 -1.03 0.00 0.00 54.13 52.52 1jrk s LEU 78 Cb -0.13 -0.74 0.06 0.00 0.03 0.00 0.00 46.19 45.42 1jrk s LEU 78 CO -0.04 0.10 0.39 -1.61 0.23 0.00 0.00 176.35 175.43 1jrk s GLU 79 N -0.96 2.99 0.04 1.70 2.02 -1.25 -0.09 118.70 123.15 1jrk s GLU 79 Ca 0.04 -1.23 0.00 0.00 0.02 0.00 0.00 54.97 53.80 1jrk s GLU 79 Cb -0.08 -4.09 -0.04 0.00 0.10 0.00 0.00 34.13 30.02 1jrk s GLU 79 CO 0.01 -0.97 0.16 -1.21 0.02 0.00 0.00 175.26 173.27 1jrk s GLU 80 N 1.73 3.28 -0.08 1.61 2.02 0.14 -4.85 118.70 122.56 1jrk s GLU 80 Ca 0.05 -0.47 -0.12 0.00 0.02 0.00 0.00 54.97 54.45 1jrk s GLU 80 Cb -0.23 -2.97 -0.05 0.00 0.10 0.00 0.00 34.13 30.99 1jrk s GLU 80 CO 0.08 0.62 0.29 0.08 0.02 0.00 0.00 175.26 176.34 1jrk s VAL 81 N -1.42 5.26 -0.06 2.63 1.01 -1.26 0.40 120.40 126.96 1jrk s VAL 81 Ca 0.31 0.55 -0.01 0.00 0.00 0.00 0.00 61.98 62.84 1jrk s VAL 81 Cb -0.13 -3.58 0.03 0.00 0.00 0.00 0.00 36.38 32.70 1jrk s VAL 81 CO 0.23 0.55 -0.01 -0.69 0.00 0.00 0.00 175.10 175.19 1jrk s VAL 82 N -0.73 0.42 -0.36 2.92 1.01 -0.04 -4.98 120.40 118.65 1jrk s VAL 82 Ca 0.19 0.04 -0.09 0.00 0.00 0.00 0.00 61.98 62.12 1jrk s VAL 82 Cb -0.14 -0.54 0.03 0.00 0.00 0.00 0.00 36.38 35.74 1jrk s VAL 82 CO 0.08 0.25 0.16 -0.75 0.00 0.00 0.00 175.10 174.84 1jrk s LYS 83 N 1.61 2.72 0.25 2.72 2.20 -1.26 -0.25 119.74 127.73 1jrk s LYS 83 Ca -0.00 -1.14 0.06 0.00 -0.36 0.00 0.00 55.97 54.52 1jrk s LYS 83 Cb -0.13 -3.61 -0.03 0.00 -1.51 0.00 0.00 37.83 32.55 1jrk s LYS 83 CO -0.04 -0.69 0.34 0.71 -0.36 0.00 0.00 175.35 175.31 1jrk s TYR 84 N 1.48 3.35 0.25 4.03 4.12 0.56 -4.99 117.35 126.15 1jrk s TYR 84 Ca 0.00 -0.06 0.01 0.00 0.02 0.00 0.00 57.07 57.04 1jrk s TYR 84 Cb -0.19 -1.58 0.32 0.00 -1.52 0.00 0.00 41.96 38.98 1jrk s TYR 84 CO 0.05 0.41 1.66 -1.00 0.02 0.00 0.00 175.55 176.69 1jrk h PRO 85 N 1.21 0.51 0.00 -1.71 0.13 -2.04 -2.83 132.00 127.26 1jrk h PRO 85 Ca -0.51 -0.22 -0.04 0.00 -0.87 0.00 0.00 66.00 64.35 1jrk h PRO 85 Cb 1.23 -0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.35 1jrk h PRO 85 CO 0.60 0.78 -0.21 1.05 -0.23 0.00 0.00 178.00 179.99 1jrk h GLU 86 N 0.43 0.00 0.00 0.86 9.09 -2.02 -3.47 114.58 119.46 1jrk h GLU 86 Ca 0.05 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.46 1jrk h GLU 86 Cb 0.79 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.89 1jrk h GLU 86 CO 0.06 0.21 0.00 -0.85 0.05 0.00 0.00 179.01 178.48 1jrk n GLU 87 N -3.22 0.00 -4.48 1.06 0.28 -1.07 -5.15 120.64 108.07 1jrk n GLU 87 Ca 0.02 0.00 -0.34 0.00 -0.16 0.00 0.00 57.16 56.68 1jrk n GLU 87 Cb 0.53 0.00 -0.13 0.00 1.43 0.00 0.00 31.44 33.27 1jrk n GLU 87 CO 0.00 0.00 0.00 0.99 -0.16 0.00 0.00 177.13 177.96 1jrk s THR 88 N -2.00 3.48 0.29 3.84 2.01 -1.26 -0.33 115.64 121.67 1jrk s THR 88 Ca 0.00 -0.50 0.08 0.00 0.31 0.00 0.00 61.69 61.58 1jrk s THR 88 Cb 0.00 -2.51 -0.04 0.00 0.01 0.00 0.00 72.50 69.96 1jrk s THR 88 CO 0.00 0.49 0.13 -1.00 -0.69 0.00 0.00 174.62 173.55 1jrk s HIS 89 N 0.53 2.85 -0.10 4.92 0.09 0.66 -4.95 115.29 119.29 1jrk s HIS 89 Ca -0.05 -0.24 0.02 0.00 -0.00 0.00 0.00 55.06 54.79 1jrk s HIS 89 Cb -0.15 -1.44 0.01 0.00 -0.00 0.00 0.00 32.58 31.01 1jrk s HIS 89 CO 0.03 0.47 -0.14 0.42 -0.00 0.00 0.00 174.74 175.52 1jrk s ILE 90 N -2.29 1.40 -0.09 0.60 -1.09 -1.26 -0.86 121.20 117.61 1jrk s ILE 90 Ca 0.35 -0.59 0.01 0.00 -2.23 0.00 0.00 60.65 58.18 1jrk s ILE 90 Cb -0.06 -1.28 -0.02 0.00 -1.58 0.00 0.00 42.46 39.52 1jrk s ILE 90 CO 0.23 0.42 -0.10 -1.00 -1.23 0.00 0.00 174.94 173.25 1jrk s HIS 91 N 0.92 2.84 -0.48 3.97 3.76 0.16 -3.68 115.29 122.78 1jrk s HIS 91 Ca -0.09 -0.25 -0.15 0.00 -0.15 0.00 0.00 55.06 54.42 1jrk s HIS 91 Cb -0.15 -1.75 0.08 0.00 1.11 0.00 0.00 32.58 31.87 1jrk s HIS 91 CO -0.00 0.09 0.41 0.12 -0.85 0.00 0.00 174.74 174.51 1jrk s PHE 92 N -0.32 3.25 -0.38 1.40 5.36 -0.03 0.26 117.98 127.52 1jrk s PHE 92 Ca 0.04 -1.00 -0.14 0.00 -0.96 0.00 0.00 56.93 54.88 1jrk s PHE 92 Cb -0.13 -3.26 0.01 0.00 -0.34 0.00 0.00 43.02 39.30 1jrk s PHE 92 CO 0.02 -0.83 0.26 0.34 -1.46 0.00 0.00 175.22 173.56 1jrk s ASP 93 N 2.74 6.01 -0.53 6.13 -1.08 0.87 -0.12 116.67 130.69 1jrk s ASP 93 Ca 0.04 -0.77 -0.22 0.00 -0.52 0.00 0.00 52.55 51.08 1jrk s ASP 93 Cb -0.25 -2.13 0.05 0.00 -1.46 0.00 0.00 42.92 39.13 1jrk s ASP 93 CO 0.06 -0.37 0.80 -0.76 0.52 0.00 0.00 175.17 175.42 1jrk s LEU 94 N 1.67 4.47 -0.43 -1.34 1.43 -0.14 -1.93 118.68 122.41 1jrk s LEU 94 Ca 0.05 -0.58 -0.17 0.00 -1.03 0.00 0.00 54.13 52.39 1jrk s LEU 94 Cb -0.19 -2.67 0.03 0.00 0.03 0.00 0.00 46.19 43.39 1jrk s LEU 94 CO 0.09 -1.08 0.43 -0.63 0.23 0.00 0.00 176.35 175.39 1jrk s ILE 95 N 3.38 5.10 0.07 -0.59 1.01 0.06 -1.36 121.20 128.86 1jrk s ILE 95 Ca 0.24 -0.42 -0.02 0.00 0.00 0.00 0.00 60.65 60.44 1jrk s ILE 95 Cb -0.15 -4.04 -0.05 0.00 0.01 0.00 0.00 42.46 38.23 1jrk s ILE 95 CO 0.16 -0.43 0.26 -0.31 0.00 0.00 0.00 174.94 174.62 1jrk s TYR 96 N 2.08 3.52 0.07 3.97 2.02 0.24 0.56 117.35 129.81 1jrk s TYR 96 Ca 0.11 0.39 -0.26 0.00 -0.37 0.00 0.00 57.07 56.94 1jrk s TYR 96 Cb -0.18 -1.87 -0.06 0.00 -0.40 0.00 0.00 41.96 39.46 1jrk s TYR 96 CO 0.13 0.56 0.80 -1.17 -1.57 0.00 0.00 175.55 174.29 1jrk s LEU 97 N -2.39 4.48 0.19 -1.29 2.96 -1.26 -0.72 118.68 120.64 1jrk s LEU 97 Ca 0.35 1.53 0.02 0.00 -0.22 0.00 0.00 54.13 55.81 1jrk s LEU 97 Cb -0.13 -3.29 -0.05 0.00 0.50 0.00 0.00 46.19 43.22 1jrk s LEU 97 CO 0.24 0.03 -0.00 0.68 -1.32 0.00 0.00 176.35 175.98 1jrk s VAL 98 N -0.21 0.80 0.05 1.68 -7.23 -0.44 -1.45 120.40 113.59 1jrk s VAL 98 Ca 0.39 -2.00 0.07 0.00 -1.81 0.00 0.00 61.98 58.63 1jrk s VAL 98 Cb -0.21 -2.17 -0.02 0.00 0.56 0.00 0.00 36.38 34.53 1jrk s VAL 98 CO 0.24 -0.44 -0.19 -0.75 -0.31 0.00 0.00 175.10 173.66 1jrk s LYS 99 N -3.89 1.25 0.05 4.82 2.20 0.09 -4.46 119.74 119.79 1jrk s LYS 99 Ca 0.25 -0.90 -0.25 0.00 -0.36 0.00 0.00 55.97 54.71 1jrk s LYS 99 Cb 0.06 -1.34 -0.06 0.00 -1.51 0.00 0.00 37.83 34.98 1jrk s LYS 99 CO 0.05 0.34 0.75 0.50 -0.36 0.00 0.00 175.35 176.63 1jrk s ARG 100 N -1.21 4.48 0.00 4.03 3.52 -1.26 0.59 118.95 129.10 1jrk s ARG 100 Ca 0.06 1.04 0.00 0.00 -0.13 0.00 0.00 55.73 56.70 1jrk s ARG 100 Cb -0.09 -3.35 0.00 0.00 -1.56 0.00 0.00 34.95 29.95 1jrk s ARG 100 CO 0.02 0.32 0.16 1.33 -0.81 0.00 0.00 175.30 176.31 1jrk n VAL 101 N 2.69 0.02 -3.04 7.11 0.24 0.39 -4.92 118.33 120.82 1jrk n VAL 101 Ca -0.03 -0.06 0.00 0.00 -2.04 0.00 0.00 64.34 62.21 1jrk n VAL 101 Cb 0.50 1.70 0.00 0.00 -1.47 0.00 0.00 33.84 34.57 1jrk n VAL 101 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1jrk n GLY 102 N -0.01 -1.08 7.00 7.63 0.00 -0.96 -4.97 105.19 112.80 1jrk n GLY 102 Ca 0.00 -0.77 0.00 0.00 0.00 0.00 0.00 46.02 45.25 1jrk n GLY 102 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jrk n GLY 103 N 0.00 -1.86 3.12 -0.02 0.00 -1.26 -1.30 105.19 103.88 1jrk n GLY 103 Ca 0.00 -1.37 -0.12 0.00 0.00 0.00 0.00 46.02 44.53 1jrk n GLY 103 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1jrk s ASP 104 N -4.00 -0.30 0.11 1.61 1.11 -0.02 -4.86 116.67 110.31 1jrk s ASP 104 Ca 0.00 0.57 -0.32 0.00 0.18 0.00 0.00 52.55 52.99 1jrk s ASP 104 Cb 0.00 0.51 -0.11 0.00 1.07 0.00 0.00 42.92 44.39 1jrk s ASP 104 CO 0.00 -0.14 1.82 -0.11 1.18 0.00 0.00 175.17 177.92 1jrk n LEU 105 N 3.68 3.89 0.00 1.23 7.94 -1.26 -3.88 117.00 128.60 1jrk n LEU 105 Ca -0.20 1.00 0.00 0.00 -1.11 0.00 0.00 56.01 55.70 1jrk n LEU 105 Cb 0.55 -1.52 0.00 0.00 0.53 0.00 0.00 43.42 42.99 1jrk n LEU 105 CO 0.15 0.11 -0.31 0.29 -1.11 0.00 0.00 177.39 176.51 1jrk n LYS 106 N 5.50 2.46 -3.74 1.96 5.02 0.95 -4.98 118.16 125.34 1jrk n LYS 106 Ca 0.18 0.00 -0.11 0.00 -2.02 0.00 0.00 58.31 56.36 1jrk n LYS 106 Cb 0.36 -0.81 -0.07 0.00 -0.02 0.00 0.00 35.03 34.48 1jrk n LYS 106 CO 0.00 0.00 0.00 1.21 -0.52 0.00 0.00 177.40 178.09 1jrk s ASN 107 N -2.08 -0.14 0.00 4.39 3.04 -1.15 -5.02 114.94 113.98 1jrk s ASN 107 Ca 0.00 -0.20 0.00 0.00 0.04 0.00 0.00 52.86 52.70 1jrk s ASN 107 Cb 0.00 0.38 0.00 0.00 -1.54 0.00 0.00 41.25 40.09 1jrk s ASN 107 CO 0.00 -0.65 0.00 0.61 -3.04 0.00 0.00 177.10 174.02 1jrk n GLY 108 N 0.46 1.87 3.02 1.21 0.00 -1.26 -4.36 105.19 106.12 1jrk n GLY 108 Ca -0.18 -2.02 -0.11 0.00 0.00 0.00 0.00 46.02 43.71 1jrk n GLY 108 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jrk s GLU 109 N -2.23 0.25 -0.43 1.61 2.02 0.37 -4.95 118.70 115.34 1jrk s GLU 109 Ca 0.00 -0.12 -0.25 0.00 0.02 0.00 0.00 54.97 54.62 1jrk s GLU 109 Cb 0.00 0.11 0.02 0.00 0.10 0.00 0.00 34.13 34.36 1jrk s GLU 109 CO 0.00 -0.05 0.90 -1.58 0.02 0.00 0.00 175.26 174.55 1jrk s TRP 110 N -0.57 2.98 -0.22 1.61 0.52 -1.26 -1.07 118.94 120.93 1jrk s TRP 110 Ca -0.06 0.46 -0.07 0.00 0.02 0.00 0.00 56.10 56.44 1jrk s TRP 110 Cb -0.04 -3.82 -0.03 0.00 -1.15 0.00 0.00 33.47 28.43 1jrk s TRP 110 CO 0.00 -0.99 0.06 0.42 0.02 0.00 0.00 176.95 176.46 1jrk s ILE 111 N 3.58 4.49 0.31 2.03 -1.09 0.35 -4.87 121.20 126.01 1jrk s ILE 111 Ca 0.36 -0.12 -0.29 0.00 -2.23 0.00 0.00 60.65 58.36 1jrk s ILE 111 Cb -0.11 -3.06 -0.12 0.00 -1.58 0.00 0.00 42.46 37.59 1jrk s ILE 111 CO 0.23 0.39 1.49 -0.67 -1.23 0.00 0.00 174.94 175.16 1jrk n ASP 112 N 4.30 3.48 0.00 3.58 -0.08 -1.26 -1.50 116.55 125.06 1jrk n ASP 112 Ca -0.16 1.18 0.09 0.00 -1.51 0.00 0.00 54.79 54.38 1jrk n ASP 112 Cb 0.52 -1.56 0.47 0.00 2.34 0.00 0.00 41.12 42.90 1jrk n ASP 112 CO 0.00 0.00 0.00 1.33 0.12 0.00 0.00 177.20 178.65 1jrk n VAL 113 N 1.39 0.35 0.47 5.18 0.24 -0.68 -2.30 118.33 122.99 1jrk n VAL 113 Ca 0.07 0.09 0.10 0.00 -2.04 0.00 0.00 64.34 62.55 1jrk n VAL 113 Cb 0.36 -0.80 -0.13 0.00 -1.47 0.00 0.00 33.84 31.80 1jrk n VAL 113 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 1jrk n ARG 114 N -1.21 0.55 -0.63 7.34 1.74 -1.26 -4.19 116.66 118.99 1jrk n ARG 114 Ca 0.10 -0.09 0.08 0.00 -0.77 0.00 0.00 57.85 57.17 1jrk n ARG 114 Cb 0.12 -1.46 0.32 0.00 -1.02 0.00 0.00 32.46 30.43 1jrk n ARG 114 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 1jrk n GLU 115 N -1.83 3.75 0.27 5.56 1.02 -0.97 -4.60 120.64 123.83 1jrk n GLU 115 Ca 0.00 -2.97 0.12 0.00 -0.02 0.00 0.00 57.16 54.30 1jrk n GLU 115 Cb 0.42 -2.01 0.75 0.00 -0.02 0.00 0.00 31.44 30.58 1jrk n GLU 115 CO 0.00 0.00 0.00 0.82 1.18 0.00 0.00 177.13 179.13 1jrk h ILE 116 N 2.76 0.63 -0.00 -3.67 2.04 -1.72 -1.43 117.51 116.12 1jrk h ILE 116 Ca 0.00 -0.38 0.00 0.00 1.00 0.00 0.00 64.86 65.48 1jrk h ILE 116 Cb 1.65 1.24 0.00 0.00 -0.74 0.00 0.00 36.82 38.97 1jrk h ILE 116 CO 0.33 0.09 -0.04 0.47 0.00 0.00 0.00 178.15 179.00 1jrk n ASP 117 N -3.80 0.31 -0.68 1.72 8.00 -1.26 -3.47 116.55 117.37 1jrk n ASP 117 Ca -0.02 -0.72 0.10 0.00 0.71 0.00 0.00 54.79 54.86 1jrk n ASP 117 Cb 0.19 -0.09 0.31 0.00 -0.02 0.00 0.00 41.12 41.52 1jrk n ASP 117 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 1jrk n ARG 118 N -0.93 1.88 -4.18 -1.24 5.12 -0.54 -4.90 116.66 111.88 1jrk n ARG 118 Ca 0.18 -1.33 -0.11 0.00 -1.93 0.00 0.00 57.85 54.66 1jrk n ARG 118 Cb 0.22 -1.40 -0.10 0.00 -1.16 0.00 0.00 32.46 30.02 1jrk n ARG 118 CO 0.00 0.00 0.00 0.96 -1.93 0.00 0.00 177.63 176.66 1jrk s ILE 119 N -1.69 0.33 -0.16 0.55 -4.36 -1.23 -5.11 121.20 109.53 1jrk s ILE 119 Ca 0.32 -1.93 -0.29 0.00 -0.26 0.00 0.00 60.65 58.49 1jrk s ILE 119 Cb 0.18 -2.04 -0.01 0.00 1.25 0.00 0.00 42.46 41.84 1jrk s ILE 119 CO 0.26 -0.51 1.14 -1.61 0.24 0.00 0.00 174.94 174.46 1jrk s GLU 120 N -3.99 4.29 0.06 0.37 2.02 -1.26 -5.00 118.70 115.18 1jrk s GLU 120 Ca 0.23 1.52 0.05 0.00 0.02 0.00 0.00 54.97 56.79 1jrk s GLU 120 Cb 0.07 -3.65 -0.03 0.00 0.10 0.00 0.00 34.13 30.62 1jrk s GLU 120 CO 0.02 -0.58 -0.14 0.95 0.02 0.00 0.00 175.26 175.53 1jrk s THR 121 N 2.96 1.09 0.41 3.63 -4.23 -1.26 -0.56 115.64 117.68 1jrk s THR 121 Ca 0.50 -1.17 -0.25 0.00 -1.18 0.00 0.00 61.69 59.60 1jrk s THR 121 Cb -0.19 -1.03 -0.10 0.00 1.34 0.00 0.00 72.50 72.51 1jrk s THR 121 CO 0.13 -0.13 1.15 0.33 -0.54 0.00 0.00 174.62 175.57 1jrk n PHE 122 N 1.55 1.71 -0.34 3.99 7.35 0.23 -4.79 117.46 127.16 1jrk n PHE 122 Ca -0.20 0.54 0.17 0.00 -0.76 0.00 0.00 57.45 57.20 1jrk n PHE 122 Cb 0.54 -2.31 0.33 0.00 0.35 0.00 0.00 39.48 38.39 1jrk n PHE 122 CO 0.00 0.00 0.00 -1.35 -0.76 0.00 0.00 176.76 174.65 1jrk h PRO 123 N 1.88 0.00 -0.24 -7.13 0.11 -1.98 -2.16 132.00 122.48 1jrk h PRO 123 Ca -0.46 -0.00 -0.09 0.00 0.11 0.00 0.00 66.00 65.56 1jrk h PRO 123 Cb 1.31 -0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.41 1jrk h PRO 123 CO 0.59 0.00 -0.24 -2.95 -0.21 0.00 0.00 178.00 175.19 1jrk h ASN 124 N 0.00 0.44 -0.89 -2.05 7.08 -1.97 -3.37 115.58 114.81 1jrk h ASN 124 Ca 0.64 -0.14 0.08 0.00 -3.08 0.00 0.00 56.30 53.79 1jrk h ASN 124 Cb 1.37 -0.12 -0.11 0.00 -2.08 0.00 0.00 38.32 37.39 1jrk h ASN 124 CO -0.91 0.68 -0.52 0.52 -2.08 0.00 0.00 177.43 175.12 1jrk n VAL 125 N -4.13 -0.60 -0.30 6.14 0.31 -0.81 -0.75 118.33 118.18 1jrk n VAL 125 Ca -0.00 2.16 0.02 0.00 -0.01 0.00 0.00 64.34 66.50 1jrk n VAL 125 Cb 0.39 -2.67 0.15 0.00 -0.91 0.00 0.00 33.84 30.80 1jrk n VAL 125 CO 0.00 0.00 0.00 0.08 -1.32 0.00 0.00 176.83 175.59 1jrk h ARG 126 N 0.00 0.87 -0.29 5.55 -0.00 -1.80 0.19 114.38 118.90 1jrk h ARG 126 Ca 0.14 -0.05 -0.04 0.00 -0.00 0.00 0.00 59.98 60.03 1jrk h ARG 126 Cb 0.37 -0.20 -0.01 0.00 -0.00 0.00 0.00 29.97 30.13 1jrk h ARG 126 CO -0.84 0.58 0.03 -0.22 -0.00 0.00 0.00 179.97 179.52 1jrk h LYS 127 N 0.90 0.50 -0.57 0.08 3.64 -1.17 -2.52 116.57 117.42 1jrk h LYS 127 Ca 0.38 -0.14 -0.07 0.00 -1.27 0.00 0.00 60.65 59.55 1jrk h LYS 127 Cb 0.25 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.00 1jrk h LYS 127 CO -0.20 0.62 0.08 0.28 -2.27 0.00 0.00 179.45 177.95 1jrk h VAL 128 N 0.31 1.26 -0.55 2.00 2.07 -0.64 -2.52 116.25 118.18 1jrk h VAL 128 Ca 0.09 -1.00 0.02 0.00 0.82 0.00 0.00 66.70 66.62 1jrk h VAL 128 Cb 0.37 0.79 -0.03 0.00 -1.52 0.00 0.00 31.29 30.90 1jrk h VAL 128 CO 0.01 0.37 0.34 0.58 0.02 0.00 0.00 177.57 178.88 1jrk h VAL 129 N 0.85 1.08 -0.65 2.57 2.07 -0.48 -0.21 116.25 121.48 1jrk h VAL 129 Ca 0.17 -0.23 0.04 0.00 0.82 0.00 0.00 66.70 67.50 1jrk h VAL 129 Cb 0.44 0.34 -0.05 0.00 -1.52 0.00 0.00 31.29 30.50 1jrk h VAL 129 CO 0.01 0.12 0.39 -1.28 0.02 0.00 0.00 177.57 176.83 1jrk h SER 130 N 0.68 0.61 -0.84 0.57 0.87 -1.36 0.14 113.55 114.22 1jrk h SER 130 Ca 0.22 0.01 0.01 0.00 -1.23 0.00 0.00 61.79 60.80 1jrk h SER 130 Cb -0.01 -0.12 -0.04 0.00 -0.44 0.00 0.00 62.40 61.80 1jrk h SER 130 CO -0.08 0.41 0.55 0.25 -0.53 0.00 0.00 176.83 177.44 1jrk h LEU 131 N 0.74 0.96 -0.56 2.23 6.46 -0.96 -1.78 115.31 122.39 1jrk h LEU 131 Ca 0.27 -0.02 -0.16 0.00 -0.12 0.00 0.00 57.88 57.85 1jrk h LEU 131 Cb 0.08 -0.24 -0.01 0.00 -0.73 0.00 0.00 40.66 39.76 1jrk h LEU 131 CO -0.13 0.69 -0.68 0.00 -0.62 0.00 0.00 178.44 177.70 1jrk h ALA 132 N 1.48 0.78 -0.05 1.25 0.00 0.62 -2.17 119.26 121.17 1jrk h ALA 132 Ca 0.31 -0.60 -0.03 0.00 0.00 0.00 0.00 54.91 54.60 1jrk h ALA 132 Cb -0.12 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.58 1jrk h ALA 132 CO -0.07 0.79 -0.07 -0.07 0.00 0.00 0.00 179.25 179.83 1jrk h LEU 133 N 0.13 0.15 -0.08 0.00 3.38 -0.37 -1.54 115.31 116.98 1jrk h LEU 133 Ca -0.02 -0.51 0.04 0.00 0.09 0.00 0.00 57.88 57.48 1jrk h LEU 133 Cb 1.22 -0.04 -0.06 0.00 0.09 0.00 0.00 40.66 41.86 1jrk h LEU 133 CO 0.10 0.64 -0.39 0.28 0.09 0.00 0.00 178.44 179.16 1jrk h SER 134 N -0.33 -1.19 -0.26 -0.43 0.02 -1.33 0.54 113.55 110.57 1jrk h SER 134 Ca 0.01 0.16 0.05 0.00 -0.84 0.00 0.00 61.79 61.17 1jrk h SER 134 Cb 0.60 0.48 -0.05 0.00 0.14 0.00 0.00 62.40 63.57 1jrk h SER 134 CO 0.02 -0.42 -0.09 0.74 -1.14 0.00 0.00 176.83 175.94 1jrk h THR 135 N -0.49 0.69 -0.68 -2.27 2.02 -1.41 0.41 112.91 111.17 1jrk h THR 135 Ca 0.07 0.00 -0.04 0.00 0.77 0.00 0.00 66.41 67.21 1jrk h THR 135 Cb 0.61 0.69 -0.03 0.00 -1.74 0.00 0.00 68.15 67.68 1jrk h THR 135 CO -0.35 0.00 0.27 -0.07 0.37 0.00 0.00 175.52 175.73 1jrk h LEU 136 N -0.04 0.93 -0.21 2.58 3.38 -0.41 0.02 115.31 121.56 1jrk h LEU 136 Ca 0.13 -0.13 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1jrk h LEU 136 Cb 0.23 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.73 1jrk h LEU 136 CO -0.29 0.83 0.13 0.22 0.09 0.00 0.00 178.44 179.43 1jrk h TYR 137 N 0.99 0.25 0.77 1.13 3.20 0.13 0.14 116.97 123.58 1jrk h TYR 137 Ca 0.23 0.01 -0.03 0.00 3.14 0.00 0.00 58.73 62.07 1jrk h TYR 137 Cb 0.20 -0.08 -0.00 0.00 1.54 0.00 0.00 36.73 38.39 1jrk h TYR 137 CO 0.02 0.15 -0.45 0.00 -1.64 0.00 0.00 178.16 176.24 1jrk h ARG 138 N 0.27 -1.09 -0.99 1.82 2.47 0.24 -0.29 114.38 116.81 1jrk h ARG 138 Ca 0.08 0.07 0.22 0.00 -1.26 0.00 0.00 59.98 59.10 1jrk h ARG 138 Cb -0.02 0.25 -0.12 0.00 -1.65 0.00 0.00 29.97 28.43 1jrk h ARG 138 CO -0.03 -0.73 0.58 -0.07 0.56 0.00 0.00 179.97 180.29 1jrk h LEU 139 N -1.13 0.69 -1.03 3.04 3.38 -0.89 0.76 115.31 120.13 1jrk h LEU 139 Ca -0.10 0.12 -0.06 0.00 0.09 0.00 0.00 57.88 57.93 1jrk h LEU 139 Cb 0.90 0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.64 1jrk h LEU 139 CO 0.12 0.16 0.06 1.23 0.09 0.00 0.00 178.44 180.10 1jrk h GLY 140 N 0.64 0.81 0.55 0.83 0.00 -0.35 0.38 103.07 105.94 1jrk h GLY 140 Ca 0.61 -0.49 -0.03 0.00 0.00 0.00 0.00 47.33 47.42 1jrk h GLY 140 CO -0.44 0.46 -0.27 1.70 0.00 0.00 0.00 176.54 177.99 1jrk h LYS 141 N 0.72 -0.72 -0.88 4.80 1.63 0.21 -2.92 116.57 119.42 1jrk h LYS 141 Ca 0.15 0.05 0.12 0.00 -0.85 0.00 0.00 60.65 60.12 1jrk h LYS 141 Cb 0.35 0.16 -0.07 0.00 -0.60 0.00 0.00 32.23 32.08 1jrk h LYS 141 CO 0.01 -0.48 0.57 0.82 -3.45 0.00 0.00 179.45 176.92 1jrk h ILE 142 N -1.04 0.90 0.00 2.00 5.03 -0.01 1.14 117.51 125.52 1jrk h ILE 142 Ca -0.08 -0.27 0.00 0.00 -0.12 0.00 0.00 64.86 64.40 1jrk h ILE 142 Cb 0.57 0.06 0.00 0.00 -3.03 0.00 0.00 36.82 34.42 1jrk h ILE 142 CO 0.12 0.14 0.00 -0.24 -0.68 0.00 0.00 178.15 177.50 1jrk n SER 143 N -4.54 0.00 -0.01 1.72 2.88 0.13 -2.85 113.62 110.95 1jrk n SER 143 Ca 0.16 0.13 -0.00 0.00 -1.33 0.00 0.00 58.87 57.82 1jrk n SER 143 Cb 0.38 -0.25 -0.00 0.00 -0.75 0.00 0.00 64.21 63.59 1jrk n SER 143 CO 0.00 0.00 0.00 0.11 -1.23 0.00 0.00 175.04 173.92 1jrk h LYS 144 N 0.00 0.00 -1.77 -1.46 1.57 0.15 -3.37 116.57 111.69 1jrk h LYS 144 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1jrk h LYS 144 Cb 0.06 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.37 1jrk h LYS 144 CO 0.00 0.00 0.00 1.47 -0.57 0.00 0.00 179.45 180.35 1jrk n LEU 145 N -2.64 0.83 -0.07 2.94 -0.00 -1.13 -3.36 117.00 113.56 1jrk n LEU 145 Ca -0.01 -0.41 -0.10 0.00 -0.00 0.00 0.00 56.01 55.49 1jrk n LEU 145 Cb 0.03 -0.14 -0.07 0.00 -0.00 0.00 0.00 43.42 43.24 1jrk n LEU 145 CO 0.01 0.14 -0.08 0.00 -0.00 0.00 0.00 177.39 177.47 1jrk h ALA 146 N 2.12 0.06 0.00 1.47 0.00 -1.73 -3.51 119.26 117.68 1jrk h ALA 146 Ca 0.00 -0.54 0.00 0.00 0.00 0.00 0.00 54.91 54.37 1jrk h ALA 146 Cb 0.26 0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.32 1jrk h ALA 146 CO 0.00 0.27 0.00 0.00 0.00 0.00 0.00 179.25 179.52