#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 3.24 -0.21 -0.52 0.74 -1.26 -5.10 119.66 116.55 1mrx s GLN 2 Ca 0.00 -0.72 -0.03 0.00 0.05 0.00 0.00 55.36 54.66 1mrx s GLN 2 Cb 0.00 -2.74 -0.01 0.00 1.10 0.00 0.00 33.01 31.36 1mrx s GLN 2 CO 0.00 -0.08 -0.05 0.42 -0.55 0.00 0.00 175.29 175.03 1mrx s ILE 3 N 1.08 3.33 0.81 -2.34 1.01 -1.26 -5.11 121.20 118.72 1mrx s ILE 3 Ca -0.00 -0.51 -0.11 0.00 0.00 0.00 0.00 60.65 60.02 1mrx s ILE 3 Cb -0.15 -2.51 0.09 0.00 0.01 0.00 0.00 42.46 39.91 1mrx s ILE 3 CO -0.03 0.43 1.17 0.42 0.00 0.00 0.00 174.94 176.93 1mrx s THR 4 N 1.37 2.05 -0.19 2.92 -4.23 -1.26 -5.02 115.64 111.28 1mrx s THR 4 Ca 0.04 -0.05 0.14 0.00 -1.18 0.00 0.00 61.69 60.65 1mrx s THR 4 Cb -0.14 -2.99 0.40 0.00 1.34 0.00 0.00 72.50 71.11 1mrx s THR 4 CO -0.03 0.00 1.26 0.18 -0.54 0.00 0.00 174.62 175.49 1mrx n LEU 5 N -3.31 2.97 0.20 4.79 4.77 -1.26 -4.65 117.00 120.51 1mrx n LEU 5 Ca 0.09 -3.49 0.04 0.00 -0.03 0.00 0.00 56.01 52.62 1mrx n LEU 5 Cb 0.61 -0.51 0.42 0.00 -2.33 0.00 0.00 43.42 41.61 1mrx n LEU 5 CO 0.55 1.05 0.78 -0.50 -1.33 0.00 0.00 177.39 177.94 1mrx h TRP 6 N 0.74 0.00 -2.87 -1.77 4.06 -2.06 -3.43 115.95 110.62 1mrx h TRP 6 Ca 0.04 0.00 -0.46 0.00 2.06 0.00 0.00 58.89 60.53 1mrx h TRP 6 Cb 1.17 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.19 1mrx h TRP 6 CO 0.51 0.31 -0.65 -1.59 -3.56 0.00 0.00 178.44 173.46 1mrx s LYS 7 N -4.26 1.54 0.30 0.49 -2.85 -1.26 -5.11 119.74 108.58 1mrx s LYS 7 Ca -0.03 -1.81 -0.30 0.00 -1.00 0.00 0.00 55.97 52.84 1mrx s LYS 7 Cb 0.14 -0.93 -0.13 0.00 -2.06 0.00 0.00 37.83 34.86 1mrx s LYS 7 CO 0.70 -0.07 1.39 0.54 0.10 0.00 0.00 175.35 178.01 1mrx n ARG 8 N -0.58 2.20 -1.50 1.78 1.74 -1.26 -4.84 116.66 114.20 1mrx n ARG 8 Ca -0.04 0.78 -0.40 0.00 -0.77 0.00 0.00 57.85 57.41 1mrx n ARG 8 Cb 0.65 -2.42 -0.01 0.00 -1.02 0.00 0.00 32.46 29.65 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 1.37 3.03 -3.01 5.56 -0.04 -1.26 -4.92 135.00 135.73 1mrx n PRO 9 Ca 0.08 -2.36 -0.40 0.00 -0.04 0.00 0.00 63.50 60.78 1mrx n PRO 9 Cb 0.34 -3.06 -0.05 0.00 -0.04 0.00 0.00 33.50 30.70 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 1.34 4.36 0.26 1.53 1.43 -1.26 -1.39 118.68 124.96 1mrx s LEU 10 Ca 0.55 1.29 0.02 0.00 -1.03 0.00 0.00 54.13 54.96 1mrx s LEU 10 Cb 0.15 -3.15 -0.05 0.00 0.03 0.00 0.00 46.19 43.17 1mrx s LEU 10 CO -0.06 -0.09 0.08 0.68 0.23 0.00 0.00 176.35 177.19 1mrx s VAL 11 N 0.56 0.69 -0.22 -1.59 -7.23 0.26 -4.95 120.40 107.92 1mrx s VAL 11 Ca 0.39 -2.00 -0.11 0.00 -1.81 0.00 0.00 61.98 58.44 1mrx s VAL 11 Cb -0.19 -2.63 -0.05 0.00 0.56 0.00 0.00 36.38 34.08 1mrx s VAL 11 CO 0.20 -0.04 0.20 -0.89 -0.31 0.00 0.00 175.10 174.26 1mrx s THR 12 N -3.66 5.34 0.36 5.32 2.01 -1.26 -0.79 115.64 122.96 1mrx s THR 12 Ca 0.37 0.28 0.08 0.00 0.31 0.00 0.00 61.69 62.73 1mrx s THR 12 Cb 0.08 -3.54 -0.05 0.00 0.01 0.00 0.00 72.50 69.00 1mrx s THR 12 CO 0.13 0.35 0.07 0.27 -0.69 0.00 0.00 174.62 174.76 1mrx s ILE 13 N 0.90 2.58 -0.08 1.82 -4.36 0.17 -1.96 121.20 120.27 1mrx s ILE 13 Ca 0.10 -1.87 -0.00 0.00 -0.26 0.00 0.00 60.65 58.61 1mrx s ILE 13 Cb -0.13 -2.88 0.03 0.00 1.25 0.00 0.00 42.46 40.72 1mrx s ILE 13 CO 0.04 -0.14 -0.04 -0.75 0.24 0.00 0.00 174.94 174.29 1mrx s LYS 14 N -3.78 0.97 -0.03 0.37 2.20 0.29 -0.96 119.74 118.81 1mrx s LYS 14 Ca 0.37 -0.06 -0.00 0.00 -0.36 0.00 0.00 55.97 55.91 1mrx s LYS 14 Cb 0.01 -1.14 0.03 0.00 -1.51 0.00 0.00 37.83 35.22 1mrx s LYS 14 CO 0.20 -0.23 0.05 0.42 -0.36 0.00 0.00 175.35 175.43 1mrx s ILE 15 N 1.63 -0.06 -1.42 5.43 1.01 -0.52 -0.84 121.20 126.42 1mrx s ILE 15 Ca 0.01 0.22 -0.02 0.00 0.00 0.00 0.00 60.65 60.85 1mrx s ILE 15 Cb -0.13 -0.10 0.00 0.00 0.01 0.00 0.00 42.46 42.24 1mrx s ILE 15 CO -0.05 0.09 0.33 0.61 0.00 0.00 0.00 174.94 175.92 1mrx n GLY 16 N 4.22 -0.36 3.31 6.18 0.00 -1.26 -1.94 105.19 115.33 1mrx n GLY 16 Ca -0.27 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.70 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 -1.27 0.82 3.68 -0.02 0.00 -1.26 -5.00 105.19 102.14 1mrx n GLY 17 Ca -0.14 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.56 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 -0.26 2.75 0.08 1.61 -0.21 -0.82 -5.09 119.66 117.71 1mrx s GLN 18 Ca 0.00 -0.64 -0.20 0.00 0.02 0.00 0.00 55.36 54.54 1mrx s GLN 18 Cb 0.00 -2.65 -0.07 0.00 1.00 0.00 0.00 33.01 31.29 1mrx s GLN 18 CO 0.00 0.61 0.59 -0.51 -2.12 0.00 0.00 175.29 173.86 1mrx s LEU 19 N -1.67 4.53 0.08 2.90 1.02 -1.26 -1.44 118.68 122.84 1mrx s LEU 19 Ca 0.21 1.29 -0.11 0.00 0.02 0.00 0.00 54.13 55.54 1mrx s LEU 19 Cb -0.12 -2.93 0.01 0.00 0.02 0.00 0.00 46.19 43.17 1mrx s LEU 19 CO 0.12 0.26 0.25 -0.54 0.02 0.00 0.00 176.35 176.46 1mrx s LYS 20 N -1.05 0.85 -0.06 1.70 1.02 -0.13 -4.97 119.74 117.09 1mrx s LYS 20 Ca 0.30 -0.76 -0.12 0.00 0.02 0.00 0.00 55.97 55.40 1mrx s LYS 20 Cb -0.20 0.36 -0.05 0.00 -0.52 0.00 0.00 37.83 37.42 1mrx s LYS 20 CO 0.20 -0.28 0.30 -2.00 -0.92 0.00 0.00 175.35 172.64 1mrx s GLU 21 N -3.36 3.80 0.12 1.68 2.12 -1.26 0.42 118.70 122.21 1mrx s GLU 21 Ca 0.01 0.18 -0.02 0.00 0.36 0.00 0.00 54.97 55.49 1mrx s GLU 21 Cb 0.02 -3.24 -0.03 0.00 0.26 0.00 0.00 34.13 31.14 1mrx s GLU 21 CO -0.08 0.66 0.08 0.00 -0.54 0.00 0.00 175.26 175.37 1mrx s ALA 22 N -0.84 0.66 -0.19 6.30 0.00 0.03 -4.44 121.76 123.28 1mrx s ALA 22 Ca 0.20 -1.33 -0.05 0.00 0.00 0.00 0.00 51.96 50.78 1mrx s ALA 22 Cb -0.15 0.77 -0.02 0.00 0.00 0.00 0.00 23.12 23.73 1mrx s ALA 22 CO 0.09 -0.49 -0.01 -1.17 0.00 0.00 0.00 175.76 174.17 1mrx s LEU 23 N -3.01 3.21 -0.42 0.00 2.96 -0.08 -0.58 118.68 120.76 1mrx s LEU 23 Ca 0.20 -0.21 -0.29 0.00 -0.22 0.00 0.00 54.13 53.62 1mrx s LEU 23 Cb 0.07 -1.80 0.00 0.00 0.50 0.00 0.00 46.19 44.96 1mrx s LEU 23 CO -0.00 0.08 1.49 -0.76 -1.32 0.00 0.00 176.35 175.84 1mrx s LEU 24 N 0.91 3.54 -0.44 -0.68 1.43 -0.48 -0.90 118.68 122.06 1mrx s LEU 24 Ca 0.01 0.83 0.01 0.00 -1.03 0.00 0.00 54.13 53.95 1mrx s LEU 24 Cb -0.14 -3.45 0.12 0.00 0.03 0.00 0.00 46.19 42.74 1mrx s LEU 24 CO 0.02 -1.54 0.19 -0.62 0.23 0.00 0.00 176.35 174.63 1mrx s ASP 25 N 4.50 4.87 0.23 2.29 -1.08 -0.52 -4.80 116.67 122.16 1mrx s ASP 25 Ca 0.64 -2.41 0.21 0.00 -0.52 0.00 0.00 52.55 50.46 1mrx s ASP 25 Cb -0.15 -1.72 0.93 0.00 -1.46 0.00 0.00 42.92 40.53 1mrx s ASP 25 CO 0.32 -0.39 1.64 0.35 0.52 0.00 0.00 175.17 177.61 1mrx n THR 26 N 3.98 0.95 1.37 1.71 -2.24 -1.26 -2.28 114.28 116.50 1mrx n THR 26 Ca 0.03 0.35 0.13 0.00 -2.27 0.00 0.00 64.05 62.29 1mrx n THR 26 Cb 0.39 -1.28 0.43 0.00 -2.10 0.00 0.00 70.33 67.78 1mrx n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1mrx n GLY 27 N -0.34 -0.11 3.56 3.38 0.00 -1.26 -4.83 105.19 105.59 1mrx n GLY 27 Ca 0.01 -0.46 -0.34 0.00 0.00 0.00 0.00 46.02 45.24 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 -2.17 3.16 0.08 4.61 0.00 -0.97 -4.99 121.76 121.49 1mrx s ALA 28 Ca 0.33 -0.79 0.12 0.00 0.00 0.00 0.00 51.96 51.62 1mrx s ALA 28 Cb 0.20 -1.68 0.16 0.00 0.00 0.00 0.00 23.12 21.80 1mrx s ALA 28 CO 0.40 0.22 1.48 -0.44 0.00 0.00 0.00 175.76 177.42 1mrx h ASP 29 N 6.62 0.00 -1.70 0.00 3.32 -1.88 0.44 116.42 123.22 1mrx h ASP 29 Ca -0.34 0.00 -0.61 0.00 0.02 0.00 0.00 57.03 56.10 1mrx h ASP 29 Cb 1.18 0.00 -0.12 0.00 0.22 0.00 0.00 39.33 40.62 1mrx h ASP 29 CO 0.65 0.66 -0.58 -1.81 -1.72 0.00 0.00 179.24 176.44 1mrx s ASP 30 N -6.60 4.03 -0.26 6.45 1.01 -1.26 -2.38 116.67 117.66 1mrx s ASP 30 Ca 0.01 -1.24 -0.10 0.00 0.71 0.00 0.00 52.55 51.94 1mrx s ASP 30 Cb 0.10 -0.43 -0.04 0.00 1.01 0.00 0.00 42.92 43.56 1mrx s ASP 30 CO 0.76 -0.43 0.14 -0.89 0.21 0.00 0.00 175.17 174.97 1mrx s THR 31 N -2.65 4.99 -0.13 -1.27 2.01 -1.26 -2.67 115.64 114.66 1mrx s THR 31 Ca 0.36 0.06 0.02 0.00 0.31 0.00 0.00 61.69 62.44 1mrx s THR 31 Cb 0.07 -3.35 0.01 0.00 0.01 0.00 0.00 72.50 69.23 1mrx s THR 31 CO 0.19 0.30 -0.20 -0.69 -0.69 0.00 0.00 174.62 173.53 1mrx s VAL 32 N 1.54 1.90 0.15 3.82 1.01 -0.15 -0.80 120.40 127.88 1mrx s VAL 32 Ca 0.07 -0.89 0.10 0.00 0.00 0.00 0.00 61.98 61.26 1mrx s VAL 32 Cb -0.15 -1.69 -0.04 0.00 0.00 0.00 0.00 36.38 34.50 1mrx s VAL 32 CO 0.07 0.52 -0.24 -0.63 0.00 0.00 0.00 175.10 174.83 1mrx s ILE 33 N 0.83 2.14 0.84 2.22 -1.09 0.33 0.15 121.20 126.63 1mrx s ILE 33 Ca -0.08 -1.85 -0.10 0.00 -2.23 0.00 0.00 60.65 56.39 1mrx s ILE 33 Cb -0.15 -1.95 0.10 0.00 -1.58 0.00 0.00 42.46 38.87 1mrx s ILE 33 CO -0.01 -0.07 1.12 -1.61 -1.23 0.00 0.00 174.94 173.14 1mrx s GLU 34 N -2.37 1.68 -0.03 2.79 2.02 -1.26 -2.12 118.70 119.40 1mrx s GLU 34 Ca 0.16 1.36 -0.39 0.00 0.02 0.00 0.00 54.97 56.11 1mrx s GLU 34 Cb -0.09 -1.82 -0.18 0.00 0.10 0.00 0.00 34.13 32.14 1mrx s GLU 34 CO 0.07 -2.11 1.28 -1.91 0.02 0.00 0.00 175.26 172.61 1mrx n GLU 35 N -3.84 0.55 -3.78 1.61 4.07 -1.26 -4.72 120.64 113.27 1mrx n GLU 35 Ca 0.10 0.20 -0.04 0.00 -0.06 0.00 0.00 57.16 57.37 1mrx n GLU 35 Cb 0.53 -1.77 -0.01 0.00 -0.06 0.00 0.00 31.44 30.13 1mrx n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1mrx s MET 36 N 0.73 1.26 -0.19 5.31 0.23 -1.26 -5.08 119.30 120.29 1mrx s MET 36 Ca 0.90 -0.72 -0.16 0.00 -1.03 0.00 0.00 55.69 54.69 1mrx s MET 36 Cb -1.15 0.41 -0.04 0.00 -1.53 0.00 0.00 34.83 32.52 1mrx s MET 36 CO 0.56 -0.58 0.38 -1.12 -2.03 0.00 0.00 175.02 172.23 1mrx s SER 37 N -3.02 6.45 0.07 -1.18 0.01 -1.26 -5.07 113.70 109.70 1mrx s SER 37 Ca 0.14 0.53 0.06 0.00 1.31 0.00 0.00 55.95 57.98 1mrx s SER 37 Cb -0.02 -2.23 -0.03 0.00 0.21 0.00 0.00 66.02 63.96 1mrx s SER 37 CO 0.03 -0.04 -0.16 -0.76 0.41 0.00 0.00 173.24 172.72 1mrx s LEU 38 N 1.14 2.26 0.73 2.44 1.43 -1.26 -4.97 118.68 120.46 1mrx s LEU 38 Ca 0.19 -0.60 -0.11 0.00 -1.03 0.00 0.00 54.13 52.58 1mrx s LEU 38 Cb -0.14 -0.62 0.03 0.00 0.03 0.00 0.00 46.19 45.49 1mrx s LEU 38 CO 0.07 -0.02 1.10 -2.84 0.23 0.00 0.00 176.35 174.89 1mrx s PRO 39 N -1.65 2.62 0.00 1.29 0.02 -1.26 -4.98 135.00 131.05 1mrx s PRO 39 Ca 0.01 0.49 0.00 0.00 0.02 0.00 0.00 61.00 61.51 1mrx s PRO 39 Cb -0.10 -1.99 0.00 0.00 0.02 0.00 0.00 34.50 32.43 1mrx s PRO 39 CO 0.02 -1.21 0.00 0.41 -0.33 0.00 0.00 177.00 175.90 1mrx n GLY 40 N -2.79 -1.15 3.87 0.52 0.00 -1.26 -4.94 105.19 99.44 1mrx n GLY 40 Ca 0.07 -1.58 -0.30 0.00 0.00 0.00 0.00 46.02 44.20 1mrx n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1mrx s ARG 41 N -1.01 3.79 0.17 1.61 0.52 -1.26 -5.09 118.95 117.68 1mrx s ARG 41 Ca 0.00 0.55 0.08 0.00 -0.52 0.00 0.00 55.73 55.84 1mrx s ARG 41 Cb 0.00 -2.33 -0.04 0.00 0.52 0.00 0.00 34.95 33.09 1mrx s ARG 41 CO 0.00 -0.11 -0.17 1.67 0.02 0.00 0.00 175.30 176.71 1mrx s TRP 42 N -2.47 1.79 0.27 -0.53 1.48 -1.26 -4.67 118.94 113.55 1mrx s TRP 42 Ca 0.52 -0.49 0.11 0.00 -1.06 0.00 0.00 56.10 55.19 1mrx s TRP 42 Cb -0.10 -0.88 -0.05 0.00 -1.16 0.00 0.00 33.47 31.28 1mrx s TRP 42 CO 0.33 0.34 -0.15 0.15 -4.06 0.00 0.00 176.95 173.56 1mrx s LYS 43 N -2.99 1.84 0.42 3.25 1.02 -0.54 -4.89 119.74 117.85 1mrx s LYS 43 Ca 0.17 -1.64 -0.21 0.00 0.02 0.00 0.00 55.97 54.30 1mrx s LYS 43 Cb -0.05 -1.89 -0.11 0.00 -0.52 0.00 0.00 37.83 35.27 1mrx s LYS 43 CO 0.07 0.35 0.96 -1.25 -0.92 0.00 0.00 175.35 174.55 1mrx s PRO 44 N -3.46 4.22 -0.20 -1.68 0.04 -1.26 -0.51 135.00 132.15 1mrx s PRO 44 Ca 0.29 1.17 -0.14 0.00 0.04 0.00 0.00 61.00 62.37 1mrx s PRO 44 Cb -0.06 -2.24 0.06 0.00 0.04 0.00 0.00 34.50 32.30 1mrx s PRO 44 CO 0.16 -0.04 0.50 0.21 0.04 0.00 0.00 177.00 177.87 1mrx s LYS 45 N -3.06 0.53 -0.18 4.56 2.47 -0.99 -4.82 119.74 118.23 1mrx s LYS 45 Ca 0.61 0.83 -0.06 0.00 -1.56 0.00 0.00 55.97 55.79 1mrx s LYS 45 Cb -0.11 0.13 -0.03 0.00 -1.46 0.00 0.00 37.83 36.36 1mrx s LYS 45 CO 0.15 -0.12 0.01 -1.64 0.16 0.00 0.00 175.35 173.91 1mrx s MET 46 N 0.97 3.75 0.03 4.03 -1.94 -1.26 -0.83 119.30 124.06 1mrx s MET 46 Ca -0.06 -0.46 0.08 0.00 -1.71 0.00 0.00 55.69 53.54 1mrx s MET 46 Cb -0.06 -3.09 -0.02 0.00 2.01 0.00 0.00 34.83 33.67 1mrx s MET 46 CO -0.08 0.15 -0.23 0.96 -0.01 0.00 0.00 175.02 175.81 1mrx s ILE 47 N 0.66 1.84 -0.24 2.53 -4.36 -0.80 -4.94 121.20 115.89 1mrx s ILE 47 Ca 0.00 -1.22 -0.07 0.00 -0.26 0.00 0.00 60.65 59.10 1mrx s ILE 47 Cb -0.14 -1.57 -0.03 0.00 1.25 0.00 0.00 42.46 41.97 1mrx s ILE 47 CO 0.02 0.31 0.07 -0.83 0.24 0.00 0.00 174.94 174.74 1mrx s GLY 48 N -1.09 1.79 0.00 6.27 0.00 -1.26 -1.48 107.32 111.55 1mrx s GLY 48 Ca 0.09 -1.06 0.00 0.00 0.00 0.00 0.00 44.72 43.75 1mrx s GLY 48 CO 0.01 0.44 0.00 0.61 0.00 0.00 0.00 173.10 174.16 1mrx n GLY 49 N 4.65 4.40 0.31 0.20 0.00 0.01 -4.95 105.19 109.81 1mrx n GLY 49 Ca -0.16 -2.15 0.08 0.00 0.00 0.00 0.00 46.02 43.78 1mrx n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1mrx h ILE 50 N 0.60 1.00 -0.28 -0.61 6.09 -2.02 -2.39 117.51 119.89 1mrx h ILE 50 Ca 0.00 -0.11 0.00 0.00 -1.37 0.00 0.00 64.86 63.38 1mrx h ILE 50 Cb 0.00 0.66 0.00 0.00 0.47 0.00 0.00 36.82 37.95 1mrx h ILE 50 CO 0.00 0.06 0.00 0.61 -3.07 0.00 0.00 178.15 175.75 1mrx n GLY 51 N -1.52 1.49 0.00 8.18 0.00 -1.26 -5.07 105.19 107.01 1mrx n GLY 51 Ca 0.03 -0.72 0.00 0.00 0.00 0.00 0.00 46.02 45.33 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 1.46 0.46 3.86 -0.02 0.00 -0.90 -5.08 105.19 104.97 1mrx n GLY 52 Ca 0.18 -2.22 -0.34 0.00 0.00 0.00 0.00 46.02 43.64 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 -0.53 3.54 0.10 1.61 0.40 -1.26 -0.81 117.98 121.04 1mrx s PHE 53 Ca 0.00 0.96 0.02 0.00 -0.60 0.00 0.00 56.93 57.31 1mrx s PHE 53 Cb 0.00 -2.30 -0.04 0.00 0.51 0.00 0.00 43.02 41.18 1mrx s PHE 53 CO 0.00 0.39 -0.06 0.96 0.70 0.00 0.00 175.22 177.21 1mrx s ILE 54 N -1.57 0.66 -0.10 0.64 -4.36 -0.55 -4.96 121.20 110.96 1mrx s ILE 54 Ca 0.40 -1.93 -0.13 0.00 -0.26 0.00 0.00 60.65 58.73 1mrx s ILE 54 Cb -0.14 -1.72 -0.05 0.00 1.25 0.00 0.00 42.46 41.81 1mrx s ILE 54 CO 0.20 -0.84 0.32 -0.54 0.24 0.00 0.00 174.94 174.31 1mrx s LYS 55 N -3.85 4.03 0.20 0.37 1.02 -1.26 -1.90 119.74 118.36 1mrx s LYS 55 Ca 0.13 0.18 0.01 0.00 0.02 0.00 0.00 55.97 56.31 1mrx s LYS 55 Cb 0.05 -3.33 -0.05 0.00 -0.52 0.00 0.00 37.83 33.99 1mrx s LYS 55 CO -0.04 0.45 0.04 0.14 -0.92 0.00 0.00 175.35 175.03 1mrx s VAL 56 N -0.22 0.58 -0.21 3.17 -7.23 -0.01 -4.76 120.40 111.72 1mrx s VAL 56 Ca 0.19 -1.98 -0.11 0.00 -1.81 0.00 0.00 61.98 58.27 1mrx s VAL 56 Cb -0.14 -2.31 -0.05 0.00 0.56 0.00 0.00 36.38 34.44 1mrx s VAL 56 CO 0.07 -0.29 0.17 -0.13 -0.31 0.00 0.00 175.10 174.61 1mrx s ARG 57 N -3.97 4.15 -0.28 4.82 0.52 -0.11 -2.36 118.95 121.72 1mrx s ARG 57 Ca 0.29 -0.19 -0.10 0.00 -0.52 0.00 0.00 55.73 55.21 1mrx s ARG 57 Cb 0.07 -3.47 -0.04 0.00 0.52 0.00 0.00 34.95 32.03 1mrx s ARG 57 CO 0.08 0.20 0.17 -1.14 0.02 0.00 0.00 175.30 174.62 1mrx s GLN 58 N 0.65 3.84 -0.13 3.54 0.74 0.33 -0.54 119.66 128.09 1mrx s GLN 58 Ca 0.09 -0.39 -0.00 0.00 0.05 0.00 0.00 55.36 55.11 1mrx s GLN 58 Cb -0.12 -3.61 -0.02 0.00 1.10 0.00 0.00 33.01 30.36 1mrx s GLN 58 CO 0.01 -0.21 -0.12 0.71 -0.55 0.00 0.00 175.29 175.13 1mrx s TYR 59 N 1.73 2.83 0.33 1.67 1.51 -0.56 -1.47 117.35 123.39 1mrx s TYR 59 Ca 0.07 -0.56 0.07 0.00 -1.01 0.00 0.00 57.07 55.63 1mrx s TYR 59 Cb -0.16 -1.84 -0.01 0.00 -0.11 0.00 0.00 41.96 39.83 1mrx s TYR 59 CO 0.10 -0.16 0.42 -0.51 -1.11 0.00 0.00 175.55 174.29 1mrx s ASP 60 N 0.27 5.81 -1.51 2.29 1.01 -1.26 -1.06 116.67 122.22 1mrx s ASP 60 Ca -0.09 -0.25 -0.04 0.00 0.71 0.00 0.00 52.55 52.88 1mrx s ASP 60 Cb -0.15 -1.19 0.03 0.00 1.01 0.00 0.00 42.92 42.62 1mrx s ASP 60 CO 0.05 -0.40 0.34 0.00 0.21 0.00 0.00 175.17 175.38 1mrx n GLN 61 N -1.56 -2.43 -3.40 8.23 6.02 -1.16 -4.87 117.38 118.21 1mrx n GLN 61 Ca -0.01 0.29 -0.38 0.00 -0.01 0.00 0.00 57.00 56.90 1mrx n GLN 61 Cb 0.58 -4.32 -0.06 0.00 1.02 0.00 0.00 30.24 27.46 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 -3.97 5.16 -0.09 5.09 -1.09 0.27 -4.72 121.20 121.86 1mrx s ILE 62 Ca 0.14 0.86 -0.30 0.00 -2.23 0.00 0.00 60.65 59.12 1mrx s ILE 62 Cb -0.08 -3.76 -0.02 0.00 -1.58 0.00 0.00 42.46 37.02 1mrx s ILE 62 CO 0.93 0.40 1.10 -0.63 -1.23 0.00 0.00 174.94 175.52 1mrx s ILE 63 N 0.16 4.52 -0.06 2.92 1.01 -1.26 -1.59 121.20 126.90 1mrx s ILE 63 Ca 0.24 1.82 -0.05 0.00 0.00 0.00 0.00 60.65 62.66 1mrx s ILE 63 Cb -0.15 -4.17 0.02 0.00 0.01 0.00 0.00 42.46 38.17 1mrx s ILE 63 CO 0.10 -0.01 0.16 -0.51 0.00 0.00 0.00 174.94 174.68 1mrx s ILE 64 N 2.18 -0.01 -0.14 2.92 2.07 0.04 -4.40 121.20 123.85 1mrx s ILE 64 Ca 0.52 0.05 -0.03 0.00 -1.41 0.00 0.00 60.65 59.78 1mrx s ILE 64 Cb -0.21 -0.24 -0.03 0.00 0.13 0.00 0.00 42.46 42.11 1mrx s ILE 64 CO 0.19 0.02 -0.05 -0.70 -1.91 0.00 0.00 174.94 172.50 1mrx s GLU 65 N 0.40 3.53 -0.26 3.50 2.12 -0.02 -0.37 118.70 127.58 1mrx s GLU 65 Ca -0.03 -0.53 0.03 0.00 0.36 0.00 0.00 54.97 54.80 1mrx s GLU 65 Cb -0.04 -2.85 0.06 0.00 0.26 0.00 0.00 34.13 31.56 1mrx s GLU 65 CO -0.02 0.30 -0.10 0.42 -0.54 0.00 0.00 175.26 175.32 1mrx s ILE 66 N 0.19 2.21 -1.58 -3.70 -1.09 0.99 -0.55 121.20 117.67 1mrx s ILE 66 Ca -0.02 -1.64 -0.13 0.00 -2.23 0.00 0.00 60.65 56.62 1mrx s ILE 66 Cb -0.14 -2.31 0.10 0.00 -1.58 0.00 0.00 42.46 38.54 1mrx s ILE 66 CO 0.03 -0.04 0.80 0.00 -1.23 0.00 0.00 174.94 174.50 1mrx n GLY 68 N -1.60 2.84 3.69 0.00 0.00 -1.26 -5.02 105.19 103.84 1mrx n GLY 68 Ca -0.01 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.61 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 -2.03 3.46 0.12 1.61 3.76 0.56 -5.04 115.29 117.72 1mrx s HIS 69 Ca 0.00 1.08 -0.26 0.00 -0.15 0.00 0.00 55.06 55.73 1mrx s HIS 69 Cb 0.00 -2.81 -0.07 0.00 1.11 0.00 0.00 32.58 30.81 1mrx s HIS 69 CO 0.00 -0.07 0.80 0.15 -0.85 0.00 0.00 174.74 174.77 1mrx s LYS 70 N 1.47 4.57 0.04 1.40 1.02 -1.26 -0.01 119.74 126.97 1mrx s LYS 70 Ca 0.33 1.17 -0.02 0.00 0.02 0.00 0.00 55.97 57.47 1mrx s LYS 70 Cb -0.16 -3.31 -0.03 0.00 -0.52 0.00 0.00 37.83 33.81 1mrx s LYS 70 CO 0.13 0.42 0.01 0.00 -0.92 0.00 0.00 175.35 174.99 1mrx s ALA 71 N -0.62 0.25 -0.16 5.17 0.00 0.50 -4.88 121.76 122.03 1mrx s ALA 71 Ca 0.38 -0.89 -0.04 0.00 0.00 0.00 0.00 51.96 51.41 1mrx s ALA 71 Cb -0.22 0.25 0.06 0.00 0.00 0.00 0.00 23.12 23.21 1mrx s ALA 71 CO 0.26 -0.31 0.12 0.42 0.00 0.00 0.00 175.76 176.25 1mrx s ILE 72 N -3.03 -0.16 0.00 0.00 1.01 -1.26 -0.78 121.20 116.98 1mrx s ILE 72 Ca -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 60.65 60.58 1mrx s ILE 72 Cb 0.01 -0.54 0.00 0.00 0.01 0.00 0.00 42.46 41.95 1mrx s ILE 72 CO -0.07 -0.19 0.00 0.61 0.00 0.00 0.00 174.94 175.30 1mrx n GLY 73 N 5.29 1.95 3.71 6.18 0.00 -0.62 -4.78 105.19 116.92 1mrx n GLY 73 Ca -0.06 -0.74 -0.42 0.00 0.00 0.00 0.00 46.02 44.79 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 -2.61 4.47 -0.07 2.61 2.01 -1.26 -0.56 115.64 120.22 1mrx s THR 74 Ca 0.00 1.77 0.03 0.00 0.31 0.00 0.00 61.69 63.80 1mrx s THR 74 Cb 0.00 -4.13 0.01 0.00 0.01 0.00 0.00 72.50 68.38 1mrx s THR 74 CO 0.00 0.11 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.18 1mrx s VAL 75 N 1.28 1.45 -0.12 3.82 1.01 -0.23 -4.48 120.40 123.13 1mrx s VAL 75 Ca 0.55 -0.67 -0.05 0.00 0.00 0.00 0.00 61.98 61.81 1mrx s VAL 75 Cb -0.24 -1.29 -0.04 0.00 0.00 0.00 0.00 36.38 34.81 1mrx s VAL 75 CO 0.27 0.42 0.07 -0.76 0.00 0.00 0.00 175.10 175.10 1mrx s LEU 76 N 0.52 3.96 -0.15 3.92 1.43 0.02 -1.49 118.68 126.88 1mrx s LEU 76 Ca -0.15 0.27 0.00 0.00 -1.03 0.00 0.00 54.13 53.22 1mrx s LEU 76 Cb -0.16 -1.95 -0.00 0.00 0.03 0.00 0.00 46.19 44.11 1mrx s LEU 76 CO 0.05 0.36 -0.16 -0.69 0.23 0.00 0.00 176.35 176.15 1mrx s VAL 77 N -0.75 2.65 -0.01 -1.59 1.01 0.29 -0.51 120.40 121.50 1mrx s VAL 77 Ca 0.12 -0.78 -0.06 0.00 0.00 0.00 0.00 61.98 61.26 1mrx s VAL 77 Cb -0.12 -2.11 0.02 0.00 0.00 0.00 0.00 36.38 34.17 1mrx s VAL 77 CO 0.03 0.52 0.29 0.61 0.00 0.00 0.00 175.10 176.54 1mrx n GLY 78 N 3.98 0.47 3.58 4.51 0.00 -0.90 -0.93 105.19 115.89 1mrx n GLY 78 Ca -0.19 -0.87 -0.41 0.00 0.00 0.00 0.00 46.02 44.55 1mrx n GLY 78 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1mrx s PRO 79 N -2.00 3.22 0.01 1.61 0.04 -1.26 -4.09 135.00 132.53 1mrx s PRO 79 Ca 0.07 0.68 0.03 0.00 0.04 0.00 0.00 61.00 61.81 1mrx s PRO 79 Cb -0.00 -4.17 -0.01 0.00 0.04 0.00 0.00 34.50 30.35 1mrx s PRO 79 CO -0.00 -2.03 -0.08 -0.08 0.04 0.00 0.00 177.00 174.85 1mrx s THR 80 N 6.65 0.62 0.44 1.26 -1.32 -1.26 -5.04 115.64 116.98 1mrx s THR 80 Ca 0.60 -0.59 0.13 0.00 -1.21 0.00 0.00 61.69 60.61 1mrx s THR 80 Cb -0.13 -0.57 0.19 0.00 -1.51 0.00 0.00 72.50 70.48 1mrx s THR 80 CO 0.26 -0.01 1.99 1.55 -2.21 0.00 0.00 174.62 176.21 1mrx h PRO 81 N 5.45 0.11 -4.04 7.08 0.13 -1.98 -3.45 132.00 135.30 1mrx h PRO 81 Ca -0.32 -0.02 -0.11 0.00 -0.87 0.00 0.00 66.00 64.68 1mrx h PRO 81 Cb 1.19 -0.02 -0.14 0.00 0.13 0.00 0.00 31.00 32.16 1mrx h PRO 81 CO 0.47 0.23 -0.53 -0.06 -0.23 0.00 0.00 178.00 177.88 1mrx s PHE 82 N -4.78 0.37 -0.12 1.56 0.40 -1.26 -5.11 117.98 109.03 1mrx s PHE 82 Ca -0.05 -0.85 -0.29 0.00 -0.60 0.00 0.00 56.93 55.14 1mrx s PHE 82 Cb 0.16 -0.23 -0.01 0.00 0.51 0.00 0.00 43.02 43.44 1mrx s PHE 82 CO 0.71 -0.47 0.98 -0.80 0.70 0.00 0.00 175.22 176.34 1mrx s ASN 83 N -2.90 7.19 -0.11 1.36 0.01 -1.26 -4.77 114.94 114.46 1mrx s ASN 83 Ca 0.07 1.47 0.01 0.00 -0.71 0.00 0.00 52.86 53.71 1mrx s ASN 83 Cb 0.06 -2.54 -0.01 0.00 0.41 0.00 0.00 41.25 39.17 1mrx s ASN 83 CO -0.10 -0.46 -0.17 0.68 -1.51 0.00 0.00 177.10 175.55 1mrx s VAL 84 N 2.11 2.74 -0.53 1.60 -7.23 0.12 -0.90 120.40 118.32 1mrx s VAL 84 Ca 0.47 -0.78 -0.19 0.00 -1.81 0.00 0.00 61.98 59.66 1mrx s VAL 84 Cb -0.18 -2.12 0.07 0.00 0.56 0.00 0.00 36.38 34.71 1mrx s VAL 84 CO 0.16 0.54 0.65 -0.63 -0.31 0.00 0.00 175.10 175.52 1mrx s ILE 85 N 0.26 4.84 0.57 -0.62 -1.09 -0.08 -0.98 121.20 124.09 1mrx s ILE 85 Ca -0.11 -0.55 -0.07 0.00 -2.23 0.00 0.00 60.65 57.68 1mrx s ILE 85 Cb -0.16 -4.35 0.13 0.00 -1.58 0.00 0.00 42.46 36.50 1mrx s ILE 85 CO 0.06 -0.88 0.77 0.61 -1.23 0.00 0.00 174.94 174.27 1mrx n GLY 86 N 5.19 -0.72 0.35 6.18 0.00 -1.09 -1.44 105.19 113.67 1mrx n GLY 86 Ca -0.07 -1.79 0.09 0.00 0.00 0.00 0.00 46.02 44.25 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 0.59 -0.59 1.61 3.08 -0.94 -1.04 114.38 117.08 1mrx h ARG 87 Ca -0.25 -0.04 0.11 0.00 0.07 0.00 0.00 59.98 59.88 1mrx h ARG 87 Cb 0.75 -0.13 -0.03 0.00 0.08 0.00 0.00 29.97 30.64 1mrx h ARG 87 CO 0.20 0.39 0.40 -2.95 -1.07 0.00 0.00 179.97 176.94 1mrx h ASN 88 N 0.60 0.30 0.00 7.04 -1.07 -1.74 -1.97 115.58 118.74 1mrx h ASN 88 Ca 0.30 0.01 -0.37 0.00 0.07 0.00 0.00 56.30 56.32 1mrx h ASN 88 Cb 0.40 -0.05 -0.07 0.00 -2.07 0.00 0.00 38.32 36.53 1mrx h ASN 88 CO -0.10 0.17 -2.39 0.18 0.07 0.00 0.00 177.43 175.37 1mrx n LEU 89 N -4.46 0.51 -0.24 6.14 4.77 -0.89 -4.08 117.00 118.75 1mrx n LEU 89 Ca 0.10 -0.02 0.06 0.00 -0.03 0.00 0.00 56.01 56.11 1mrx n LEU 89 Cb 0.43 0.26 0.30 0.00 -2.33 0.00 0.00 43.42 42.08 1mrx n LEU 89 CO 0.34 0.57 1.23 -0.07 -1.33 0.00 0.00 177.39 178.13 1mrx h LEU 90 N 0.00 0.77 -0.63 2.23 3.38 -0.93 -1.04 115.31 119.10 1mrx h LEU 90 Ca -0.55 0.01 -0.12 0.00 0.09 0.00 0.00 57.88 57.31 1mrx h LEU 90 Cb 2.17 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 42.75 1mrx h LEU 90 CO 0.01 0.49 -0.19 0.71 0.09 0.00 0.00 178.44 179.55 1mrx h THR 91 N 0.88 1.27 -0.13 0.22 1.35 -1.56 -0.28 112.91 114.66 1mrx h THR 91 Ca 0.36 -1.32 -0.01 0.00 -0.55 0.00 0.00 66.41 64.89 1mrx h THR 91 Cb 0.26 1.12 -0.01 0.00 -1.73 0.00 0.00 68.15 67.80 1mrx h THR 91 CO -0.13 0.45 0.04 1.56 -0.25 0.00 0.00 175.52 177.19 1mrx h GLN 92 N 0.77 0.17 -0.55 4.72 4.20 -1.35 -0.67 115.11 122.40 1mrx h GLN 92 Ca 0.11 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.80 1mrx h GLN 92 Cb 0.73 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.47 1mrx h GLN 92 CO 0.06 0.16 0.00 0.44 -0.67 0.00 0.00 178.83 178.81 1mrx n ILE 93 N -4.47 0.73 -2.21 2.54 -5.35 -0.96 -4.93 119.36 104.71 1mrx n ILE 93 Ca -0.01 -0.73 -0.14 0.00 -0.27 0.00 0.00 62.75 61.60 1mrx n ILE 93 Cb 0.12 0.37 -0.01 0.00 -1.74 0.00 0.00 39.64 38.37 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 1.37 -0.10 3.72 3.28 0.00 -0.26 -4.99 105.19 108.21 1mrx n GLY 94 Ca 0.18 -0.30 -0.42 0.00 0.00 0.00 0.00 46.02 45.49 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 0.56 0.93 -0.12 0.00 -4.23 -1.26 -4.59 115.64 106.93 1mrx s THR 96 Ca 0.49 -2.02 -0.07 0.00 -1.18 0.00 0.00 61.69 58.91 1mrx s THR 96 Cb -0.22 -2.23 -0.04 0.00 1.34 0.00 0.00 72.50 71.35 1mrx s THR 96 CO 0.28 -0.40 0.14 -0.76 -0.54 0.00 0.00 174.62 173.34 1mrx s LEU 97 N -3.25 4.37 -0.04 4.79 1.43 -1.26 -5.09 118.68 119.62 1mrx s LEU 97 Ca 0.26 0.46 -0.03 0.00 -1.03 0.00 0.00 54.13 53.80 1mrx s LEU 97 Cb 0.05 -2.06 0.02 0.00 0.03 0.00 0.00 46.19 44.23 1mrx s LEU 97 CO 0.07 0.41 0.10 0.20 0.23 0.00 0.00 176.35 177.35 1mrx s ASN 98 N -1.03 -0.08 0.00 2.29 -0.87 -1.26 -5.29 114.94 108.71 1mrx s ASN 98 Ca 0.15 0.19 0.00 0.00 -1.57 0.00 0.00 52.86 51.63 1mrx s ASN 98 Cb -0.12 0.15 0.00 0.00 -0.02 0.00 0.00 41.25 41.26 1mrx s ASN 98 CO 0.04 -0.07 0.00 2.22 -2.57 0.00 0.00 177.10 176.72