#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mrx s GLN 2 N 0.00 1.68 -0.27 -0.52 0.74 -1.26 -5.10 119.66 114.94 1mrx s GLN 2 Ca 0.00 -0.65 -0.07 0.00 0.05 0.00 0.00 55.36 54.69 1mrx s GLN 2 Cb 0.00 -2.18 -0.01 0.00 1.10 0.00 0.00 33.01 31.92 1mrx s GLN 2 CO 0.00 -0.43 0.08 0.42 -0.55 0.00 0.00 175.29 174.81 1mrx s ILE 3 N 1.54 4.18 0.70 -2.34 1.01 -1.26 -5.10 121.20 119.93 1mrx s ILE 3 Ca -0.00 -0.40 -0.11 0.00 0.00 0.00 0.00 60.65 60.14 1mrx s ILE 3 Cb -0.16 -3.04 0.01 0.00 0.01 0.00 0.00 42.46 39.28 1mrx s ILE 3 CO -0.08 0.22 1.07 0.42 0.00 0.00 0.00 174.94 176.57 1mrx s THR 4 N 1.57 3.89 -0.29 2.92 -4.23 -1.26 -4.99 115.64 113.25 1mrx s THR 4 Ca 0.05 0.62 0.11 0.00 -1.18 0.00 0.00 61.69 61.28 1mrx s THR 4 Cb -0.16 -3.46 0.62 0.00 1.34 0.00 0.00 72.50 70.84 1mrx s THR 4 CO 0.03 -0.80 1.63 0.18 -0.54 0.00 0.00 174.62 175.12 1mrx n LEU 5 N -3.09 5.07 0.06 4.79 4.77 -1.26 -4.54 117.00 122.80 1mrx n LEU 5 Ca 0.07 -3.37 0.04 0.00 -0.03 0.00 0.00 56.01 52.72 1mrx n LEU 5 Cb 0.55 -0.68 0.46 0.00 -2.33 0.00 0.00 43.42 41.42 1mrx n LEU 5 CO 0.57 0.93 1.11 -0.50 -1.33 0.00 0.00 177.39 178.16 1mrx h TRP 6 N 1.79 0.39 -3.85 -1.77 4.06 -2.05 -3.44 115.95 111.08 1mrx h TRP 6 Ca 0.23 0.00 -0.38 0.00 2.06 0.00 0.00 58.89 60.81 1mrx h TRP 6 Cb 1.99 -0.13 -0.14 0.00 -1.00 0.00 0.00 29.16 29.88 1mrx h TRP 6 CO 1.06 0.27 -0.59 -1.59 -3.56 0.00 0.00 178.44 174.03 1mrx s LYS 7 N -5.31 1.49 0.19 0.49 -2.85 -1.26 -5.11 119.74 107.38 1mrx s LYS 7 Ca -0.07 -1.83 -0.33 0.00 -1.00 0.00 0.00 55.97 52.74 1mrx s LYS 7 Cb 0.17 -0.18 -0.13 0.00 -2.06 0.00 0.00 37.83 35.62 1mrx s LYS 7 CO 0.72 -0.37 1.58 0.54 0.10 0.00 0.00 175.35 177.92 1mrx n ARG 8 N -0.51 2.29 -2.25 1.78 1.74 -1.26 -4.86 116.66 113.59 1mrx n ARG 8 Ca 0.00 0.83 -0.43 0.00 -0.77 0.00 0.00 57.85 57.48 1mrx n ARG 8 Cb 0.66 -2.59 0.00 0.00 -1.02 0.00 0.00 32.46 29.50 1mrx n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1mrx n PRO 9 N 3.19 3.08 -3.18 5.56 -0.04 -1.26 -4.96 135.00 137.39 1mrx n PRO 9 Ca 0.15 -3.03 -0.39 0.00 -0.04 0.00 0.00 63.50 60.19 1mrx n PRO 9 Cb 0.31 -3.39 -0.06 0.00 -0.04 0.00 0.00 33.50 30.32 1mrx n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1mrx s LEU 10 N 3.23 4.54 0.05 1.53 1.43 -1.26 -1.33 118.68 126.86 1mrx s LEU 10 Ca 0.50 1.37 -0.01 0.00 -1.03 0.00 0.00 54.13 54.97 1mrx s LEU 10 Cb 0.08 -3.02 -0.04 0.00 0.03 0.00 0.00 46.19 43.24 1mrx s LEU 10 CO 0.01 0.24 -0.03 0.68 0.23 0.00 0.00 176.35 177.48 1mrx s VAL 11 N -1.06 0.25 -0.00 -1.59 -7.23 0.63 -4.94 120.40 106.46 1mrx s VAL 11 Ca 0.31 -1.75 -0.19 0.00 -1.81 0.00 0.00 61.98 58.54 1mrx s VAL 11 Cb -0.21 -1.44 -0.06 0.00 0.56 0.00 0.00 36.38 35.24 1mrx s VAL 11 CO 0.21 -0.95 0.53 -0.89 -0.31 0.00 0.00 175.10 173.69 1mrx s THR 12 N -3.70 4.94 0.14 5.32 2.01 -1.26 -0.16 115.64 122.93 1mrx s THR 12 Ca 0.06 1.10 0.07 0.00 0.31 0.00 0.00 61.69 63.22 1mrx s THR 12 Cb 0.06 -3.85 -0.04 0.00 0.01 0.00 0.00 72.50 68.68 1mrx s THR 12 CO -0.09 0.47 -0.15 0.27 -0.69 0.00 0.00 174.62 174.43 1mrx s ILE 13 N -0.46 1.48 -0.19 1.82 -4.36 0.73 -3.91 121.20 116.31 1mrx s ILE 13 Ca 0.28 -1.80 -0.00 0.00 -0.26 0.00 0.00 60.65 58.87 1mrx s ILE 13 Cb -0.18 -1.65 0.01 0.00 1.25 0.00 0.00 42.46 41.90 1mrx s ILE 13 CO 0.16 -0.40 -0.15 -0.75 0.24 0.00 0.00 174.94 174.04 1mrx s LYS 14 N -2.76 3.13 -0.09 0.37 2.20 -0.46 -1.36 119.74 120.77 1mrx s LYS 14 Ca 0.11 -0.76 -0.05 0.00 -0.36 0.00 0.00 55.97 54.91 1mrx s LYS 14 Cb -0.05 -2.70 0.04 0.00 -1.51 0.00 0.00 37.83 33.61 1mrx s LYS 14 CO 0.04 -0.17 0.21 -1.50 -0.36 0.00 0.00 175.35 173.57 1mrx s ILE 15 N 1.27 -0.03 -1.44 5.43 2.07 0.14 -1.32 121.20 127.32 1mrx s ILE 15 Ca 0.04 0.10 -0.06 0.00 -1.41 0.00 0.00 60.65 59.31 1mrx s ILE 15 Cb -0.14 -0.32 0.03 0.00 0.13 0.00 0.00 42.46 42.16 1mrx s ILE 15 CO -0.08 0.04 0.52 0.61 -1.91 0.00 0.00 174.94 174.12 1mrx n GLY 16 N 3.76 -0.51 2.87 1.50 0.00 -1.26 -0.60 105.19 110.95 1mrx n GLY 16 Ca -0.21 0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.92 1mrx n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mrx n GLY 17 N -1.35 0.57 3.65 -0.02 0.00 -1.26 -5.00 105.19 101.77 1mrx n GLY 17 Ca -0.08 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.69 1mrx n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1mrx s GLN 18 N -0.40 2.32 -0.10 1.61 -0.21 0.23 -5.12 119.66 117.98 1mrx s GLN 18 Ca 0.00 -1.27 -0.02 0.00 0.02 0.00 0.00 55.36 54.09 1mrx s GLN 18 Cb 0.00 -2.25 -0.03 0.00 1.00 0.00 0.00 33.01 31.73 1mrx s GLN 18 CO 0.00 0.41 -0.02 -0.51 -2.12 0.00 0.00 175.29 173.05 1mrx s LEU 19 N -3.28 3.41 0.06 2.90 1.43 -1.26 -0.69 118.68 121.26 1mrx s LEU 19 Ca 0.29 0.03 -0.11 0.00 -1.03 0.00 0.00 54.13 53.32 1mrx s LEU 19 Cb -0.08 -1.78 0.01 0.00 0.03 0.00 0.00 46.19 44.37 1mrx s LEU 19 CO 0.19 0.31 0.23 -0.54 0.23 0.00 0.00 176.35 176.78 1mrx s LYS 20 N -0.50 0.79 -0.10 1.70 1.02 -0.47 -4.98 119.74 117.20 1mrx s LYS 20 Ca 0.08 -0.70 -0.15 0.00 0.02 0.00 0.00 55.97 55.22 1mrx s LYS 20 Cb -0.12 0.33 -0.05 0.00 -0.52 0.00 0.00 37.83 37.47 1mrx s LYS 20 CO 0.02 -0.25 0.36 -2.00 -0.92 0.00 0.00 175.35 172.56 1mrx s GLU 21 N -3.03 4.13 0.04 1.68 2.12 -1.26 -0.20 118.70 122.18 1mrx s GLU 21 Ca -0.02 0.25 0.01 0.00 0.36 0.00 0.00 54.97 55.57 1mrx s GLU 21 Cb 0.01 -3.36 -0.03 0.00 0.26 0.00 0.00 34.13 31.02 1mrx s GLU 21 CO -0.06 0.38 -0.05 0.00 -0.54 0.00 0.00 175.26 174.99 1mrx s ALA 22 N -0.03 0.35 -0.19 6.30 0.00 0.77 -4.53 121.76 124.44 1mrx s ALA 22 Ca 0.21 -0.77 -0.19 0.00 0.00 0.00 0.00 51.96 51.20 1mrx s ALA 22 Cb -0.14 0.14 -0.03 0.00 0.00 0.00 0.00 23.12 23.08 1mrx s ALA 22 CO 0.08 -0.16 0.53 -1.17 0.00 0.00 0.00 175.76 175.05 1mrx s LEU 23 N -1.80 4.16 -0.49 0.00 2.96 0.14 -0.27 118.68 123.37 1mrx s LEU 23 Ca -0.09 0.71 -0.28 0.00 -0.22 0.00 0.00 54.13 54.25 1mrx s LEU 23 Cb -0.07 -2.74 0.01 0.00 0.50 0.00 0.00 46.19 43.90 1mrx s LEU 23 CO -0.02 -0.18 1.43 -0.76 -1.32 0.00 0.00 176.35 175.49 1mrx s LEU 24 N 1.60 3.48 -0.34 -0.68 1.43 -0.44 -0.26 118.68 123.47 1mrx s LEU 24 Ca 0.25 0.53 0.03 0.00 -1.03 0.00 0.00 54.13 53.91 1mrx s LEU 24 Cb -0.15 -3.26 0.09 0.00 0.03 0.00 0.00 46.19 42.90 1mrx s LEU 24 CO 0.10 -1.60 0.05 -0.62 0.23 0.00 0.00 176.35 174.50 1mrx s ASP 25 N 4.31 4.79 0.40 2.29 2.15 -0.54 -4.80 116.67 125.26 1mrx s ASP 25 Ca 0.57 -2.02 0.28 0.00 0.43 0.00 0.00 52.55 51.81 1mrx s ASP 25 Cb -0.12 -1.65 1.14 0.00 -0.30 0.00 0.00 42.92 42.00 1mrx s ASP 25 CO 0.28 -0.37 1.84 0.71 -0.17 0.00 0.00 175.17 177.46 1mrx h THR 26 N 6.60 0.00 0.00 1.71 1.35 -1.93 -2.71 112.91 117.93 1mrx h THR 26 Ca -0.07 -0.39 0.00 0.00 -0.55 0.00 0.00 66.41 65.40 1mrx h THR 26 Cb 1.03 1.26 0.00 0.00 -1.73 0.00 0.00 68.15 68.71 1mrx h THR 26 CO 0.53 0.00 -0.19 0.61 -0.25 0.00 0.00 175.52 176.23 1mrx n GLY 27 N 0.09 -1.57 3.65 5.82 0.00 -1.26 -4.82 105.19 107.11 1mrx n GLY 27 Ca 0.02 -0.12 -0.39 0.00 0.00 0.00 0.00 46.02 45.53 1mrx n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mrx s ALA 28 N -3.09 3.56 0.21 4.61 0.00 -1.02 -4.95 121.76 121.07 1mrx s ALA 28 Ca 0.10 -0.52 -0.02 0.00 0.00 0.00 0.00 51.96 51.53 1mrx s ALA 28 Cb 0.14 -2.75 0.16 0.00 0.00 0.00 0.00 23.12 20.67 1mrx s ALA 28 CO 0.62 -0.46 1.54 -0.44 0.00 0.00 0.00 175.76 177.02 1mrx h ASP 29 N 7.59 0.57 -1.83 0.00 3.32 -1.87 -0.46 116.42 123.73 1mrx h ASP 29 Ca -0.34 -0.29 -0.55 0.00 0.02 0.00 0.00 57.03 55.87 1mrx h ASP 29 Cb 1.16 -0.16 -0.08 0.00 0.22 0.00 0.00 39.33 40.46 1mrx h ASP 29 CO 0.72 0.98 -0.54 -1.81 -1.72 0.00 0.00 179.24 176.87 1mrx s ASP 30 N -6.90 4.55 -0.26 6.45 1.01 -1.26 -3.35 116.67 116.91 1mrx s ASP 30 Ca -0.07 -0.87 -0.09 0.00 0.71 0.00 0.00 52.55 52.23 1mrx s ASP 30 Cb 0.12 -0.64 -0.04 0.00 1.01 0.00 0.00 42.92 43.36 1mrx s ASP 30 CO 0.83 -0.34 0.14 -0.89 0.21 0.00 0.00 175.17 175.12 1mrx s THR 31 N -2.47 4.94 -0.12 -1.27 2.01 -1.26 -3.20 115.64 114.27 1mrx s THR 31 Ca 0.38 0.04 0.03 0.00 0.31 0.00 0.00 61.69 62.45 1mrx s THR 31 Cb -0.01 -3.33 0.01 0.00 0.01 0.00 0.00 72.50 69.18 1mrx s THR 31 CO 0.22 0.30 -0.22 -0.69 -0.69 0.00 0.00 174.62 173.55 1mrx s VAL 32 N 1.55 1.99 0.10 3.82 1.01 -0.65 -0.63 120.40 127.59 1mrx s VAL 32 Ca 0.07 -0.95 0.10 0.00 0.00 0.00 0.00 61.98 61.20 1mrx s VAL 32 Cb -0.15 -1.75 -0.04 0.00 0.00 0.00 0.00 36.38 34.45 1mrx s VAL 32 CO 0.07 0.54 -0.27 -0.63 0.00 0.00 0.00 175.10 174.82 1mrx s ILE 33 N 0.66 2.20 0.88 2.22 -1.09 0.57 -1.00 121.20 125.63 1mrx s ILE 33 Ca -0.11 -1.63 -0.10 0.00 -2.23 0.00 0.00 60.65 56.57 1mrx s ILE 33 Cb -0.16 -1.93 0.12 0.00 -1.58 0.00 0.00 42.46 38.91 1mrx s ILE 33 CO 0.02 0.17 1.13 -1.83 -1.23 0.00 0.00 174.94 173.21 1mrx s GLU 34 N -1.79 1.32 -0.09 2.79 -1.05 -1.26 -1.62 118.70 116.99 1mrx s GLU 34 Ca 0.13 1.46 -0.40 0.00 -0.15 0.00 0.00 54.97 56.01 1mrx s GLU 34 Cb -0.10 -1.77 -0.18 0.00 -0.44 0.00 0.00 34.13 31.64 1mrx s GLU 34 CO 0.05 -2.40 1.32 0.39 0.95 0.00 0.00 175.26 175.57 1mrx n GLU 35 N -4.06 0.48 -3.60 -4.83 -0.58 -1.14 -4.55 120.64 102.35 1mrx n GLU 35 Ca 0.11 0.17 -0.08 0.00 -0.42 0.00 0.00 57.16 56.95 1mrx n GLU 35 Cb 0.52 -1.74 -0.02 0.00 -0.57 0.00 0.00 31.44 29.64 1mrx n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1mrx s MET 36 N 1.04 1.19 -0.00 3.49 0.23 -1.26 -5.03 119.30 118.96 1mrx s MET 36 Ca 0.92 -0.54 -0.20 0.00 -1.03 0.00 0.00 55.69 54.83 1mrx s MET 36 Cb -1.19 0.48 -0.05 0.00 -1.53 0.00 0.00 34.83 32.53 1mrx s MET 36 CO 0.59 -0.53 0.59 0.45 -2.03 0.00 0.00 175.02 174.09 1mrx s SER 37 N -2.74 6.97 0.01 -1.18 0.15 -1.26 -5.03 113.70 110.62 1mrx s SER 37 Ca 0.07 1.16 0.01 0.00 0.70 0.00 0.00 55.95 57.88 1mrx s SER 37 Cb -0.02 -2.36 -0.01 0.00 -1.71 0.00 0.00 66.02 61.92 1mrx s SER 37 CO -0.05 0.12 -0.04 -0.76 1.20 0.00 0.00 173.24 173.71 1mrx s LEU 38 N -0.25 2.12 0.63 3.45 1.43 -1.26 -4.87 118.68 119.93 1mrx s LEU 38 Ca 0.31 -0.26 -0.12 0.00 -1.03 0.00 0.00 54.13 53.02 1mrx s LEU 38 Cb -0.18 -0.07 -0.02 0.00 0.03 0.00 0.00 46.19 45.94 1mrx s LEU 38 CO 0.17 -0.10 1.04 -2.84 0.23 0.00 0.00 176.35 174.85 1mrx s PRO 39 N -0.73 3.32 0.00 1.29 0.02 -1.26 -4.95 135.00 132.70 1mrx s PRO 39 Ca -0.06 0.93 0.00 0.00 0.02 0.00 0.00 61.00 61.90 1mrx s PRO 39 Cb -0.05 -2.04 0.00 0.00 0.02 0.00 0.00 34.50 32.43 1mrx s PRO 39 CO -0.00 -0.79 0.00 0.41 -0.33 0.00 0.00 177.00 176.28 1mrx n GLY 40 N -2.01 0.16 3.93 0.52 0.00 -1.26 -4.93 105.19 101.59 1mrx n GLY 40 Ca 0.07 -1.92 -0.25 0.00 0.00 0.00 0.00 46.02 43.92 1mrx n GLY 40 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1mrx s ARG 41 N -1.42 2.86 0.15 1.61 6.06 -1.26 -5.09 118.95 121.86 1mrx s ARG 41 Ca 0.00 -0.20 -0.10 0.00 -2.50 0.00 0.00 55.73 52.93 1mrx s ARG 41 Cb 0.00 -2.35 -0.00 0.00 0.06 0.00 0.00 34.95 32.66 1mrx s ARG 41 CO 0.00 -0.65 0.28 1.67 -2.50 0.00 0.00 175.30 174.11 1mrx s TRP 42 N -2.89 0.28 0.02 5.12 1.48 -1.26 -4.49 118.94 117.19 1mrx s TRP 42 Ca 0.53 -0.66 0.01 0.00 -1.06 0.00 0.00 56.10 54.93 1mrx s TRP 42 Cb -0.10 -0.02 -0.01 0.00 -1.16 0.00 0.00 33.47 32.18 1mrx s TRP 42 CO 0.43 -0.69 -0.05 -1.59 -4.06 0.00 0.00 176.95 170.99 1mrx s LYS 43 N -3.93 0.36 0.71 3.25 -2.85 -1.06 -4.93 119.74 111.28 1mrx s LYS 43 Ca 0.13 -0.42 -0.16 0.00 -1.00 0.00 0.00 55.97 54.53 1mrx s LYS 43 Cb 0.03 -0.20 0.03 0.00 -2.06 0.00 0.00 37.83 35.63 1mrx s LYS 43 CO -0.03 0.04 1.23 -2.14 0.10 0.00 0.00 175.35 174.55 1mrx s PRO 44 N -0.83 2.25 -0.04 1.78 0.02 -1.26 -1.16 135.00 135.76 1mrx s PRO 44 Ca -0.06 1.84 -0.30 0.00 0.02 0.00 0.00 61.00 62.51 1mrx s PRO 44 Cb -0.06 -1.84 0.07 0.00 0.02 0.00 0.00 34.50 32.69 1mrx s PRO 44 CO -0.00 -1.77 0.65 0.21 -0.33 0.00 0.00 177.00 175.76 1mrx s LYS 45 N -3.75 1.04 -0.11 5.54 2.20 -0.63 -4.82 119.74 119.20 1mrx s LYS 45 Ca 0.77 0.21 0.02 0.00 -0.36 0.00 0.00 55.97 56.61 1mrx s LYS 45 Cb -0.31 0.49 -0.01 0.00 -1.51 0.00 0.00 37.83 36.49 1mrx s LYS 45 CO 0.43 -0.32 -0.19 -1.64 -0.36 0.00 0.00 175.35 173.27 1mrx s MET 46 N -1.26 3.21 0.02 4.03 -1.94 -1.26 -0.60 119.30 121.49 1mrx s MET 46 Ca -0.11 -0.79 0.06 0.00 -1.71 0.00 0.00 55.69 53.14 1mrx s MET 46 Cb -0.00 -2.46 -0.02 0.00 2.01 0.00 0.00 34.83 34.36 1mrx s MET 46 CO 0.09 0.19 -0.18 0.96 -0.01 0.00 0.00 175.02 176.07 1mrx s ILE 47 N 0.35 1.44 0.04 2.53 -4.36 -0.72 -4.97 121.20 115.52 1mrx s ILE 47 Ca -0.15 -1.00 0.04 0.00 -0.26 0.00 0.00 60.65 59.28 1mrx s ILE 47 Cb -0.17 -1.25 -0.02 0.00 1.25 0.00 0.00 42.46 42.27 1mrx s ILE 47 CO 0.07 0.23 -0.12 -0.83 0.24 0.00 0.00 174.94 174.53 1mrx s GLY 48 N -0.90 0.70 0.00 6.27 0.00 -1.26 -1.36 107.32 110.77 1mrx s GLY 48 Ca 0.06 -0.79 0.00 0.00 0.00 0.00 0.00 44.72 43.99 1mrx s GLY 48 CO 0.01 -0.79 0.00 0.61 0.00 0.00 0.00 173.10 172.93 1mrx n GLY 49 N 1.80 4.16 3.69 0.20 0.00 -0.45 -4.96 105.19 109.63 1mrx n GLY 49 Ca -0.19 -0.59 -0.42 0.00 0.00 0.00 0.00 46.02 44.82 1mrx n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1mrx s ILE 50 N -0.02 2.84 0.00 -0.61 -1.09 -1.26 -1.72 121.20 119.34 1mrx s ILE 50 Ca 0.00 0.34 0.00 0.00 -2.23 0.00 0.00 60.65 58.76 1mrx s ILE 50 Cb 0.00 -3.22 0.00 0.00 -1.58 0.00 0.00 42.46 37.66 1mrx s ILE 50 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 174.94 174.32 1mrx n GLY 51 N 4.05 0.38 0.00 6.18 0.00 -1.26 -4.96 105.19 109.59 1mrx n GLY 51 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.18 1mrx n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mrx n GLY 52 N -2.00 -0.13 3.71 -0.02 0.00 -0.70 -5.06 105.19 100.99 1mrx n GLY 52 Ca 0.00 -2.14 -0.24 0.00 0.00 0.00 0.00 46.02 43.65 1mrx n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1mrx s PHE 53 N 0.00 2.87 0.05 1.61 0.40 -1.26 -1.34 117.98 120.31 1mrx s PHE 53 Ca 0.00 -0.16 0.02 0.00 -0.60 0.00 0.00 56.93 56.18 1mrx s PHE 53 Cb 0.00 -1.31 -0.03 0.00 0.51 0.00 0.00 43.02 42.19 1mrx s PHE 53 CO 0.00 0.56 -0.07 0.96 0.70 0.00 0.00 175.22 177.38 1mrx s ILE 54 N -2.11 0.48 -0.07 0.64 -4.36 -0.46 -4.97 121.20 110.35 1mrx s ILE 54 Ca 0.31 -1.26 -0.13 0.00 -0.26 0.00 0.00 60.65 59.30 1mrx s ILE 54 Cb -0.08 -0.82 -0.05 0.00 1.25 0.00 0.00 42.46 42.77 1mrx s ILE 54 CO 0.21 -0.53 0.34 -0.75 0.24 0.00 0.00 174.94 174.45 1mrx s LYS 55 N -2.14 3.94 0.27 0.37 2.20 -1.26 -1.75 119.74 121.37 1mrx s LYS 55 Ca -0.06 0.24 0.02 0.00 -0.36 0.00 0.00 55.97 55.81 1mrx s LYS 55 Cb -0.06 -3.28 -0.04 0.00 -1.51 0.00 0.00 37.83 32.94 1mrx s LYS 55 CO -0.01 0.56 0.13 0.14 -0.36 0.00 0.00 175.35 175.81 1mrx s VAL 56 N -0.57 0.33 -0.18 4.02 -7.23 0.23 -4.45 120.40 112.55 1mrx s VAL 56 Ca 0.21 -2.00 -0.04 0.00 -1.81 0.00 0.00 61.98 58.33 1mrx s VAL 56 Cb -0.15 -2.55 -0.02 0.00 0.56 0.00 0.00 36.38 34.21 1mrx s VAL 56 CO 0.09 0.00 -0.02 -0.13 -0.31 0.00 0.00 175.10 174.73 1mrx s ARG 57 N -3.96 3.61 -0.31 4.82 0.52 0.93 -1.60 118.95 122.97 1mrx s ARG 57 Ca 0.37 -0.53 -0.18 0.00 -0.52 0.00 0.00 55.73 54.87 1mrx s ARG 57 Cb 0.06 -3.00 -0.02 0.00 0.52 0.00 0.00 34.95 32.52 1mrx s ARG 57 CO 0.15 0.08 0.50 -1.14 0.02 0.00 0.00 175.30 174.92 1mrx s GLN 58 N 0.79 3.85 -0.10 3.54 0.74 -0.31 -0.65 119.66 127.52 1mrx s GLN 58 Ca -0.01 0.06 0.00 0.00 0.05 0.00 0.00 55.36 55.47 1mrx s GLN 58 Cb -0.14 -3.73 -0.02 0.00 1.10 0.00 0.00 33.01 30.21 1mrx s GLN 58 CO 0.02 -0.49 -0.10 0.71 -0.55 0.00 0.00 175.29 174.88 1mrx s TYR 59 N 2.34 2.85 0.33 1.67 1.51 -0.46 -2.57 117.35 123.02 1mrx s TYR 59 Ca 0.19 -0.28 0.07 0.00 -1.01 0.00 0.00 57.07 56.04 1mrx s TYR 59 Cb -0.15 -1.77 -0.03 0.00 -0.11 0.00 0.00 41.96 39.89 1mrx s TYR 59 CO 0.11 0.06 0.29 -0.51 -1.11 0.00 0.00 175.55 174.39 1mrx s ASP 60 N -0.23 5.32 -1.45 2.29 1.01 -1.26 -0.83 116.67 121.52 1mrx s ASP 60 Ca 0.02 -0.47 -0.05 0.00 0.71 0.00 0.00 52.55 52.76 1mrx s ASP 60 Cb -0.13 -1.01 0.04 0.00 1.01 0.00 0.00 42.92 42.83 1mrx s ASP 60 CO 0.03 -0.33 0.64 0.00 0.21 0.00 0.00 175.17 175.72 1mrx n GLN 61 N -1.36 -4.07 -3.55 8.23 6.02 -1.14 -4.90 117.38 116.60 1mrx n GLN 61 Ca -0.02 0.49 -0.37 0.00 -0.01 0.00 0.00 57.00 57.09 1mrx n GLN 61 Cb 0.60 -4.94 -0.07 0.00 1.02 0.00 0.00 30.24 26.84 1mrx n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1mrx s ILE 62 N -3.67 5.29 0.09 5.09 -1.09 0.74 -4.76 121.20 122.89 1mrx s ILE 62 Ca 0.23 0.56 -0.21 0.00 -2.23 0.00 0.00 60.65 59.00 1mrx s ILE 62 Cb -0.12 -3.63 -0.07 0.00 -1.58 0.00 0.00 42.46 37.06 1mrx s ILE 62 CO 0.87 0.42 0.62 -0.63 -1.23 0.00 0.00 174.94 174.98 1mrx s ILE 63 N 0.25 4.67 0.01 2.92 1.01 -1.26 -1.56 121.20 127.23 1mrx s ILE 63 Ca 0.17 1.33 0.00 0.00 0.00 0.00 0.00 60.65 62.15 1mrx s ILE 63 Cb -0.13 -3.95 -0.01 0.00 0.01 0.00 0.00 42.46 38.38 1mrx s ILE 63 CO 0.05 0.54 -0.01 -0.63 0.00 0.00 0.00 174.94 174.88 1mrx s ILE 64 N -1.08 0.08 -0.23 2.92 1.09 0.64 -4.45 121.20 120.17 1mrx s ILE 64 Ca 0.31 -0.30 -0.06 0.00 -1.10 0.00 0.00 60.65 59.50 1mrx s ILE 64 Cb -0.20 -0.12 -0.02 0.00 -1.06 0.00 0.00 42.46 41.05 1mrx s ILE 64 CO 0.21 -0.14 0.02 -0.70 -0.10 0.00 0.00 174.94 174.23 1mrx s GLU 65 N -0.45 3.57 -0.21 2.79 2.12 -0.43 -0.32 118.70 125.76 1mrx s GLU 65 Ca -0.04 -0.53 0.01 0.00 0.36 0.00 0.00 54.97 54.76 1mrx s GLU 65 Cb -0.03 -3.18 0.05 0.00 0.26 0.00 0.00 34.13 31.23 1mrx s GLU 65 CO -0.00 -0.14 -0.07 0.42 -0.54 0.00 0.00 175.26 174.93 1mrx s ILE 66 N 1.41 1.52 -1.52 -3.70 1.01 0.10 -1.36 121.20 118.67 1mrx s ILE 66 Ca 0.05 -1.05 -0.05 0.00 0.00 0.00 0.00 60.65 59.60 1mrx s ILE 66 Cb -0.15 -1.70 0.04 0.00 0.01 0.00 0.00 42.46 40.67 1mrx s ILE 66 CO 0.01 0.04 0.42 0.00 0.00 0.00 0.00 174.94 175.42 1mrx n GLY 68 N -1.95 1.37 3.48 0.00 0.00 -1.26 -5.03 105.19 101.81 1mrx n GLY 68 Ca -0.22 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.45 1mrx n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1mrx s HIS 69 N -3.18 3.10 -0.20 1.61 4.02 0.72 -5.08 115.29 116.29 1mrx s HIS 69 Ca 0.00 -0.33 -0.21 0.00 1.02 0.00 0.00 55.06 55.54 1mrx s HIS 69 Cb 0.00 -2.17 -0.02 0.00 -1.02 0.00 0.00 32.58 29.37 1mrx s HIS 69 CO 0.00 -0.23 0.63 0.15 1.02 0.00 0.00 174.74 176.31 1mrx s LYS 70 N 1.23 4.20 0.04 1.40 1.02 -1.26 0.00 119.74 126.37 1mrx s LYS 70 Ca 0.04 0.61 0.05 0.00 0.02 0.00 0.00 55.97 56.70 1mrx s LYS 70 Cb -0.14 -3.59 -0.02 0.00 -0.52 0.00 0.00 37.83 33.56 1mrx s LYS 70 CO 0.03 -0.26 -0.16 0.00 -0.92 0.00 0.00 175.35 174.04 1mrx s ALA 71 N 1.98 1.30 -0.03 5.17 0.00 0.56 -4.95 121.76 125.79 1mrx s ALA 71 Ca 0.28 -0.88 0.06 0.00 0.00 0.00 0.00 51.96 51.42 1mrx s ALA 71 Cb -0.16 -0.21 -0.02 0.00 0.00 0.00 0.00 23.12 22.73 1mrx s ALA 71 CO 0.10 0.26 -0.21 0.42 0.00 0.00 0.00 175.76 176.32 1mrx s ILE 72 N -0.86 2.44 -0.87 0.00 1.09 -1.26 -0.26 121.20 121.49 1mrx s ILE 72 Ca 0.03 -0.96 0.00 0.00 -1.10 0.00 0.00 60.65 58.62 1mrx s ILE 72 Cb -0.08 -1.89 0.00 0.00 -1.06 0.00 0.00 42.46 39.43 1mrx s ILE 72 CO 0.01 0.58 0.00 0.61 -0.10 0.00 0.00 174.94 176.05 1mrx n GLY 73 N 2.39 -1.31 3.76 6.18 0.00 -0.60 -4.91 105.19 110.70 1mrx n GLY 73 Ca -0.16 -0.93 -0.39 0.00 0.00 0.00 0.00 46.02 44.53 1mrx n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1mrx s THR 74 N -2.69 4.19 -0.04 2.61 2.01 -1.26 -0.19 115.64 120.27 1mrx s THR 74 Ca 0.00 1.93 0.02 0.00 0.31 0.00 0.00 61.69 63.95 1mrx s THR 74 Cb 0.00 -4.23 0.01 0.00 0.01 0.00 0.00 72.50 68.29 1mrx s THR 74 CO 0.00 0.47 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.63 1mrx s VAL 75 N -1.21 0.79 -0.18 3.82 1.01 -0.01 -4.47 120.40 120.15 1mrx s VAL 75 Ca 0.40 -0.32 -0.08 0.00 0.00 0.00 0.00 61.98 61.98 1mrx s VAL 75 Cb -0.24 -0.73 -0.04 0.00 0.00 0.00 0.00 36.38 35.36 1mrx s VAL 75 CO 0.29 0.26 0.09 -0.76 0.00 0.00 0.00 175.10 174.98 1mrx s LEU 76 N 0.52 3.97 -0.13 3.92 1.43 0.20 -1.36 118.68 127.24 1mrx s LEU 76 Ca -0.08 0.15 -0.01 0.00 -1.03 0.00 0.00 54.13 53.16 1mrx s LEU 76 Cb -0.12 -2.01 -0.02 0.00 0.03 0.00 0.00 46.19 44.07 1mrx s LEU 76 CO 0.01 0.19 -0.10 -0.69 0.23 0.00 0.00 176.35 175.99 1mrx s VAL 77 N 0.27 3.32 -0.06 -1.59 1.01 0.17 -0.31 120.40 123.21 1mrx s VAL 77 Ca 0.05 -0.57 0.00 0.00 0.00 0.00 0.00 61.98 61.46 1mrx s VAL 77 Cb -0.12 -2.40 0.00 0.00 0.00 0.00 0.00 36.38 33.86 1mrx s VAL 77 CO -0.00 0.53 0.00 0.61 0.00 0.00 0.00 175.10 176.23 1mrx n GLY 78 N 3.36 -1.23 2.31 4.51 0.00 -0.64 -0.05 105.19 113.45 1mrx n GLY 78 Ca -0.18 -0.82 -0.25 0.00 0.00 0.00 0.00 46.02 44.77 1mrx n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1mrx n PRO 79 N -0.00 2.57 -2.93 1.61 -0.04 -1.26 -2.88 135.00 132.07 1mrx n PRO 79 Ca 0.00 -1.53 -0.40 0.00 -0.04 0.00 0.00 63.50 61.53 1mrx n PRO 79 Cb 0.00 -2.40 -0.06 0.00 -0.04 0.00 0.00 33.50 31.00 1mrx n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1mrx s THR 80 N 2.22 4.43 0.43 0.52 -1.32 -1.26 -4.95 115.64 115.70 1mrx s THR 80 Ca 0.57 1.76 0.20 0.00 -1.21 0.00 0.00 61.69 63.01 1mrx s THR 80 Cb 0.19 -4.17 0.23 0.00 -1.51 0.00 0.00 72.50 67.23 1mrx s THR 80 CO -0.03 0.46 2.01 -0.65 -2.21 0.00 0.00 174.62 174.21 1mrx h PRO 81 N 4.74 0.00 -3.69 7.08 0.11 -1.99 -3.44 132.00 134.81 1mrx h PRO 81 Ca -0.46 0.00 -0.18 0.00 0.11 0.00 0.00 66.00 65.47 1mrx h PRO 81 Cb 1.21 0.00 -0.23 0.00 0.11 0.00 0.00 31.00 32.08 1mrx h PRO 81 CO 0.68 0.17 -0.62 -0.06 -0.21 0.00 0.00 178.00 177.96 1mrx s PHE 82 N -4.38 0.07 -0.05 0.65 0.40 -1.26 -5.11 117.98 108.30 1mrx s PHE 82 Ca -0.03 -0.15 -0.30 0.00 -0.60 0.00 0.00 56.93 55.85 1mrx s PHE 82 Cb 0.14 -0.07 -0.03 0.00 0.51 0.00 0.00 43.02 43.58 1mrx s PHE 82 CO 0.65 -0.16 1.11 -0.80 0.70 0.00 0.00 175.22 176.72 1mrx s ASN 83 N -0.86 7.16 -0.05 1.36 0.01 -1.26 -4.83 114.94 116.47 1mrx s ASN 83 Ca -0.09 1.73 0.04 0.00 -0.71 0.00 0.00 52.86 53.83 1mrx s ASN 83 Cb -0.06 -2.56 -0.00 0.00 0.41 0.00 0.00 41.25 39.04 1mrx s ASN 83 CO 0.00 -0.48 -0.16 0.68 -1.51 0.00 0.00 177.10 175.62 1mrx s VAL 84 N 1.85 1.37 -0.38 1.60 -7.23 -0.17 -0.69 120.40 116.75 1mrx s VAL 84 Ca 0.53 -0.67 -0.18 0.00 -1.81 0.00 0.00 61.98 59.85 1mrx s VAL 84 Cb -0.23 -1.19 0.01 0.00 0.56 0.00 0.00 36.38 35.53 1mrx s VAL 84 CO 0.22 0.40 0.49 -0.63 -0.31 0.00 0.00 175.10 175.28 1mrx s ILE 85 N 0.15 5.02 0.81 -0.62 -1.09 0.64 -1.64 121.20 124.48 1mrx s ILE 85 Ca -0.06 0.08 -0.06 0.00 -2.23 0.00 0.00 60.65 58.37 1mrx s ILE 85 Cb -0.12 -4.01 0.17 0.00 -1.58 0.00 0.00 42.46 36.92 1mrx s ILE 85 CO 0.03 -0.32 1.11 0.61 -1.23 0.00 0.00 174.94 175.14 1mrx n GLY 86 N 4.94 -0.15 0.31 6.18 0.00 -1.19 -1.47 105.19 113.81 1mrx n GLY 86 Ca -0.05 -1.91 0.08 0.00 0.00 0.00 0.00 46.02 44.14 1mrx n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1mrx h ARG 87 N 0.00 0.33 -0.11 1.61 3.08 -1.19 -0.81 114.38 117.28 1mrx h ARG 87 Ca -0.36 -0.02 0.03 0.00 0.07 0.00 0.00 59.98 59.70 1mrx h ARG 87 Cb 1.19 -0.07 -0.00 0.00 0.08 0.00 0.00 29.97 31.17 1mrx h ARG 87 CO 0.33 0.22 0.12 -2.95 -1.07 0.00 0.00 179.97 176.61 1mrx h ASN 88 N 0.34 0.00 0.00 7.04 -1.07 -1.81 -2.42 115.58 117.65 1mrx h ASN 88 Ca 0.15 0.00 -0.24 0.00 0.07 0.00 0.00 56.30 56.28 1mrx h ASN 88 Cb 0.18 0.00 -0.05 0.00 -2.07 0.00 0.00 38.32 36.38 1mrx h ASN 88 CO -0.03 0.00 -1.91 0.18 0.07 0.00 0.00 177.43 175.74 1mrx n LEU 89 N -3.88 0.19 0.10 6.14 4.77 -0.76 -4.46 117.00 119.09 1mrx n LEU 89 Ca -0.00 -0.01 0.04 0.00 -0.03 0.00 0.00 56.01 56.01 1mrx n LEU 89 Cb 0.22 0.27 0.46 0.00 -2.33 0.00 0.00 43.42 42.04 1mrx n LEU 89 CO 0.28 0.35 1.06 -0.07 -1.33 0.00 0.00 177.39 177.68 1mrx h LEU 90 N 0.00 0.29 -0.58 2.23 3.38 -0.94 -1.97 115.31 117.72 1mrx h LEU 90 Ca -0.36 -0.02 -0.08 0.00 0.09 0.00 0.00 57.88 57.51 1mrx h LEU 90 Cb 1.80 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 42.45 1mrx h LEU 90 CO 0.01 0.28 0.07 0.71 0.09 0.00 0.00 178.44 179.60 1mrx h THR 91 N 0.33 1.26 0.00 0.22 1.35 -1.67 -0.67 112.91 113.72 1mrx h THR 91 Ca 0.08 -1.03 -0.01 0.00 -0.55 0.00 0.00 66.41 64.90 1mrx h THR 91 Cb 0.09 0.79 -0.00 0.00 -1.73 0.00 0.00 68.15 67.29 1mrx h THR 91 CO -0.01 0.38 -0.06 1.56 -0.25 0.00 0.00 175.52 177.14 1mrx h GLN 92 N 0.88 0.00 -0.29 4.72 1.08 -1.58 -0.12 115.11 119.81 1mrx h GLN 92 Ca 0.17 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.37 1mrx h GLN 92 Cb 0.46 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.89 1mrx h GLN 92 CO 0.02 0.06 0.00 0.44 -0.95 0.00 0.00 178.83 178.40 1mrx n ILE 93 N -4.44 0.38 -2.92 2.54 -5.35 -1.15 -4.94 119.36 103.49 1mrx n ILE 93 Ca -0.03 -0.55 -0.13 0.00 -0.27 0.00 0.00 62.75 61.77 1mrx n ILE 93 Cb 0.14 0.64 0.03 0.00 -1.74 0.00 0.00 39.64 38.71 1mrx n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1mrx n GLY 94 N 1.31 0.06 3.73 3.28 0.00 -0.06 -5.00 105.19 108.51 1mrx n GLY 94 Ca 0.17 -0.20 -0.40 0.00 0.00 0.00 0.00 46.02 45.59 1mrx n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mrx s THR 96 N 0.24 0.71 -0.15 0.00 -4.23 -1.26 -4.63 115.64 106.33 1mrx s THR 96 Ca 0.40 -1.96 -0.07 0.00 -1.18 0.00 0.00 61.69 58.87 1mrx s THR 96 Cb -0.20 -1.89 -0.04 0.00 1.34 0.00 0.00 72.50 71.71 1mrx s THR 96 CO 0.22 -0.69 0.12 -0.76 -0.54 0.00 0.00 174.62 172.98 1mrx s LEU 97 N -3.11 4.22 -0.01 4.79 1.43 -1.26 -5.10 118.68 119.64 1mrx s LEU 97 Ca 0.18 0.34 0.01 0.00 -1.03 0.00 0.00 54.13 53.62 1mrx s LEU 97 Cb 0.05 -2.04 0.01 0.00 0.03 0.00 0.00 46.19 44.24 1mrx s LEU 97 CO -0.00 0.32 -0.01 0.20 0.23 0.00 0.00 176.35 177.08 1mrx s ASN 98 N -0.50 0.24 0.00 2.29 -0.87 -1.26 -5.30 114.94 109.55 1mrx s ASN 98 Ca 0.12 -0.03 0.00 0.00 -1.57 0.00 0.00 52.86 51.38 1mrx s ASN 98 Cb -0.12 -0.06 0.00 0.00 -0.02 0.00 0.00 41.25 41.06 1mrx s ASN 98 CO 0.02 -0.01 0.00 2.22 -2.57 0.00 0.00 177.10 176.76