#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iiq s GLN 2 N 0.00 3.33 -0.22 0.54 0.74 -1.26 -5.10 119.66 117.69 1iiq s GLN 2 Ca 0.00 -0.70 -0.02 0.00 0.05 0.00 0.00 55.36 54.69 1iiq s GLN 2 Cb 0.00 -2.66 0.01 0.00 1.10 0.00 0.00 33.01 31.46 1iiq s GLN 2 CO 0.00 0.11 -0.08 0.42 -0.55 0.00 0.00 175.29 175.19 1iiq s ILE 3 N 0.60 2.94 0.71 -2.34 1.01 -1.26 -5.11 121.20 117.75 1iiq s ILE 3 Ca -0.08 -0.76 -0.09 0.00 0.00 0.00 0.00 60.65 59.72 1iiq s ILE 3 Cb -0.16 -2.37 0.04 0.00 0.01 0.00 0.00 42.46 39.98 1iiq s ILE 3 CO 0.03 0.37 1.06 0.42 0.00 0.00 0.00 174.94 176.82 1iiq s THR 4 N 1.39 2.90 -0.20 2.92 -4.23 -1.26 -5.02 115.64 112.14 1iiq s THR 4 Ca 0.04 0.11 0.15 0.00 -1.18 0.00 0.00 61.69 60.81 1iiq s THR 4 Cb -0.15 -3.26 0.49 0.00 1.34 0.00 0.00 72.50 70.92 1iiq s THR 4 CO -0.06 -0.31 1.39 0.18 -0.54 0.00 0.00 174.62 175.28 1iiq n LEU 5 N -2.98 3.71 0.26 4.79 4.77 -1.26 -4.54 117.00 121.75 1iiq n LEU 5 Ca 0.07 -3.23 0.14 0.00 -0.03 0.00 0.00 56.01 52.96 1iiq n LEU 5 Cb 0.59 -0.55 0.68 0.00 -2.33 0.00 0.00 43.42 41.81 1iiq n LEU 5 CO 0.55 0.83 0.95 -0.50 -1.33 0.00 0.00 177.39 177.89 1iiq h TRP 6 N 1.32 0.00 -3.12 -1.77 4.06 -2.06 -3.43 115.95 110.95 1iiq h TRP 6 Ca 0.06 0.00 -0.42 0.00 2.06 0.00 0.00 58.89 60.59 1iiq h TRP 6 Cb 1.43 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.45 1iiq h TRP 6 CO 0.56 0.11 -0.65 -0.65 -3.56 0.00 0.00 178.44 174.24 1iiq s GLN 7 N -3.88 1.43 0.34 0.49 -0.21 -1.26 -5.11 119.66 111.45 1iiq s GLN 7 Ca -0.01 -1.73 -0.29 0.00 0.02 0.00 0.00 55.36 53.35 1iiq s GLN 7 Cb 0.11 -0.76 -0.11 0.00 1.00 0.00 0.00 33.01 33.25 1iiq s GLN 7 CO 0.57 -0.09 1.50 1.03 -2.12 0.00 0.00 175.29 176.19 1iiq s ARG 8 N -3.84 4.15 -1.28 2.91 0.52 -1.26 -4.85 118.95 115.30 1iiq s ARG 8 Ca 0.30 2.52 -0.16 0.00 -0.52 0.00 0.00 55.73 57.88 1iiq s ARG 8 Cb 0.06 -3.01 -0.02 0.00 0.52 0.00 0.00 34.95 32.50 1iiq s ARG 8 CO 0.10 -0.53 2.19 -0.35 0.02 0.00 0.00 175.30 176.74 1iiq n PRO 9 N 1.18 2.54 -3.24 3.54 -0.04 -1.26 -4.92 135.00 132.80 1iiq n PRO 9 Ca 0.04 -2.35 -0.38 0.00 -0.04 0.00 0.00 63.50 60.76 1iiq n PRO 9 Cb 0.39 -3.14 -0.06 0.00 -0.04 0.00 0.00 33.50 30.65 1iiq n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1iiq s LEU 10 N 1.76 4.32 0.29 1.53 1.43 -1.26 -1.64 118.68 125.12 1iiq s LEU 10 Ca 0.51 0.98 0.02 0.00 -1.03 0.00 0.00 54.13 54.61 1iiq s LEU 10 Cb 0.14 -2.83 -0.05 0.00 0.03 0.00 0.00 46.19 43.49 1iiq s LEU 10 CO -0.03 0.01 0.11 0.68 0.23 0.00 0.00 176.35 177.34 1iiq s VAL 11 N 0.42 0.60 -0.14 -1.59 -7.23 0.43 -4.94 120.40 107.95 1iiq s VAL 11 Ca 0.30 -2.00 -0.10 0.00 -1.81 0.00 0.00 61.98 58.36 1iiq s VAL 11 Cb -0.16 -2.61 -0.05 0.00 0.56 0.00 0.00 36.38 34.12 1iiq s VAL 11 CO 0.14 0.00 0.19 -0.89 -0.31 0.00 0.00 175.10 174.23 1iiq s THR 12 N -3.61 5.39 0.32 5.32 2.01 -1.26 -0.56 115.64 123.25 1iiq s THR 12 Ca 0.36 0.33 0.08 0.00 0.31 0.00 0.00 61.69 62.78 1iiq s THR 12 Cb 0.07 -3.50 -0.06 0.00 0.01 0.00 0.00 72.50 69.01 1iiq s THR 12 CO 0.15 0.51 -0.08 0.27 -0.69 0.00 0.00 174.62 174.78 1iiq s ILE 13 N -0.25 2.00 -0.08 1.82 -4.36 0.28 -2.34 121.20 118.27 1iiq s ILE 13 Ca 0.14 -2.17 0.01 0.00 -0.26 0.00 0.00 60.65 58.36 1iiq s ILE 13 Cb -0.12 -2.58 0.02 0.00 1.25 0.00 0.00 42.46 41.03 1iiq s ILE 13 CO 0.03 -0.23 -0.07 -0.75 0.24 0.00 0.00 174.94 174.15 1iiq s LYS 14 N -3.66 1.31 -0.07 0.37 2.20 0.22 -1.44 119.74 118.68 1iiq s LYS 14 Ca 0.31 -0.22 -0.04 0.00 -0.36 0.00 0.00 55.97 55.66 1iiq s LYS 14 Cb 0.03 -1.28 0.03 0.00 -1.51 0.00 0.00 37.83 35.10 1iiq s LYS 14 CO 0.15 -0.14 0.16 -1.50 -0.36 0.00 0.00 175.35 173.65 1iiq s ILE 15 N 1.24 -0.03 -1.73 5.43 2.07 -0.23 -1.27 121.20 126.68 1iiq s ILE 15 Ca -0.05 0.10 -0.00 0.00 -1.41 0.00 0.00 60.65 59.29 1iiq s ILE 15 Cb -0.14 -0.24 0.00 0.00 0.13 0.00 0.00 42.46 42.21 1iiq s ILE 15 CO -0.02 0.04 0.02 0.61 -1.91 0.00 0.00 174.94 173.68 1iiq n GLY 16 N 3.69 -0.47 3.14 1.50 0.00 -1.26 -1.41 105.19 110.37 1iiq n GLY 16 Ca -0.20 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 45.79 1iiq n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1iiq n GLY 17 N -1.04 0.78 3.61 -0.02 0.00 -1.26 -5.00 105.19 102.25 1iiq n GLY 17 Ca -0.24 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.46 1iiq n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1iiq s GLN 18 N -0.21 2.61 0.05 1.61 -1.52 -0.50 -5.11 119.66 116.59 1iiq s GLN 18 Ca 0.00 -0.68 -0.18 0.00 -1.95 0.00 0.00 55.36 52.55 1iiq s GLN 18 Cb 0.00 -2.54 -0.06 0.00 -0.22 0.00 0.00 33.01 30.19 1iiq s GLN 18 CO 0.00 0.61 0.52 -0.51 -0.25 0.00 0.00 175.29 175.66 1iiq s LEU 19 N -1.36 4.51 0.11 2.90 1.43 -1.26 -1.07 118.68 123.94 1iiq s LEU 19 Ca 0.17 1.17 -0.04 0.00 -1.03 0.00 0.00 54.13 54.39 1iiq s LEU 19 Cb -0.11 -2.80 -0.03 0.00 0.03 0.00 0.00 46.19 43.28 1iiq s LEU 19 CO 0.07 0.28 0.11 -0.54 0.23 0.00 0.00 176.35 176.50 1iiq s LYS 20 N -1.06 0.89 -0.14 1.70 1.02 -0.52 -4.98 119.74 116.66 1iiq s LYS 20 Ca 0.27 -1.25 -0.07 0.00 0.02 0.00 0.00 55.97 54.94 1iiq s LYS 20 Cb -0.19 0.28 -0.04 0.00 -0.52 0.00 0.00 37.83 37.36 1iiq s LYS 20 CO 0.17 -0.26 0.12 -2.00 -0.92 0.00 0.00 175.35 172.46 1iiq s GLU 21 N -3.97 3.63 0.04 1.68 2.12 -1.26 -0.56 118.70 120.37 1iiq s GLU 21 Ca 0.16 -0.18 -0.02 0.00 0.36 0.00 0.00 54.97 55.28 1iiq s GLU 21 Cb 0.06 -3.23 -0.02 0.00 0.26 0.00 0.00 34.13 31.20 1iiq s GLU 21 CO -0.03 0.63 0.02 0.00 -0.54 0.00 0.00 175.26 175.33 1iiq s ALA 22 N -0.60 0.16 -0.22 6.30 0.00 0.28 -4.43 121.76 123.26 1iiq s ALA 22 Ca 0.12 -0.76 -0.12 0.00 0.00 0.00 0.00 51.96 51.20 1iiq s ALA 22 Cb -0.12 0.22 -0.05 0.00 0.00 0.00 0.00 23.12 23.18 1iiq s ALA 22 CO 0.02 -0.28 0.24 -1.17 0.00 0.00 0.00 175.76 174.57 1iiq s LEU 23 N -2.15 4.15 -0.41 0.00 2.96 0.60 -0.43 118.68 123.40 1iiq s LEU 23 Ca -0.05 0.28 -0.29 0.00 -0.22 0.00 0.00 54.13 53.86 1iiq s LEU 23 Cb -0.01 -2.25 0.02 0.00 0.50 0.00 0.00 46.19 44.45 1iiq s LEU 23 CO -0.05 0.04 1.16 -0.76 -1.32 0.00 0.00 176.35 175.42 1iiq s LEU 24 N 0.99 3.75 -0.32 -0.68 1.43 -0.65 -0.34 118.68 122.86 1iiq s LEU 24 Ca 0.12 0.75 0.03 0.00 -1.03 0.00 0.00 54.13 54.00 1iiq s LEU 24 Cb -0.14 -3.55 0.09 0.00 0.03 0.00 0.00 46.19 42.63 1iiq s LEU 24 CO 0.05 -1.14 0.02 -0.62 0.23 0.00 0.00 176.35 174.89 1iiq s ASP 25 N 2.37 4.73 0.31 2.29 -1.08 -0.23 -4.79 116.67 120.27 1iiq s ASP 25 Ca 0.49 -1.95 0.26 0.00 -0.52 0.00 0.00 52.55 50.83 1iiq s ASP 25 Cb -0.10 -1.63 0.96 0.00 -1.46 0.00 0.00 42.92 40.69 1iiq s ASP 25 CO 0.26 -0.34 1.77 0.71 0.52 0.00 0.00 175.17 178.08 1iiq h THR 26 N 6.63 0.00 -0.01 1.71 1.35 -1.94 -2.62 112.91 118.03 1iiq h THR 26 Ca -0.09 -0.40 0.00 0.00 -0.55 0.00 0.00 66.41 65.38 1iiq h THR 26 Cb 1.03 1.26 0.00 0.00 -1.73 0.00 0.00 68.15 68.71 1iiq h THR 26 CO 0.52 0.00 -0.13 0.61 -0.25 0.00 0.00 175.52 176.27 1iiq n GLY 27 N 0.42 -0.71 3.62 5.82 0.00 -1.26 -4.82 105.19 108.26 1iiq n GLY 27 Ca 0.03 -0.33 -0.35 0.00 0.00 0.00 0.00 46.02 45.37 1iiq n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iiq s ALA 28 N -2.38 3.41 0.17 4.61 0.00 -0.99 -4.98 121.76 121.61 1iiq s ALA 28 Ca 0.30 -0.81 -0.05 0.00 0.00 0.00 0.00 51.96 51.40 1iiq s ALA 28 Cb 0.20 -2.01 0.05 0.00 0.00 0.00 0.00 23.12 21.36 1iiq s ALA 28 CO 0.46 0.04 1.46 -0.44 0.00 0.00 0.00 175.76 177.28 1iiq h ASP 29 N 7.01 0.67 -1.61 0.00 3.32 -1.87 0.23 116.42 124.17 1iiq h ASP 29 Ca -0.37 -0.38 -0.59 0.00 0.02 0.00 0.00 57.03 55.71 1iiq h ASP 29 Cb 1.17 -0.19 -0.10 0.00 0.22 0.00 0.00 39.33 40.42 1iiq h ASP 29 CO 0.68 1.12 -0.53 -1.81 -1.72 0.00 0.00 179.24 176.97 1iiq s ASP 30 N -6.95 4.23 -0.24 6.45 1.01 -1.26 -2.44 116.67 117.47 1iiq s ASP 30 Ca -0.08 -1.18 -0.08 0.00 0.71 0.00 0.00 52.55 51.92 1iiq s ASP 30 Cb 0.11 -0.45 -0.04 0.00 1.01 0.00 0.00 42.92 43.55 1iiq s ASP 30 CO 0.85 -0.51 0.09 -0.89 0.21 0.00 0.00 175.17 174.92 1iiq s THR 31 N -2.64 4.62 -0.14 -1.27 2.01 -1.26 -2.87 115.64 114.10 1iiq s THR 31 Ca 0.39 -0.07 0.02 0.00 0.31 0.00 0.00 61.69 62.34 1iiq s THR 31 Cb 0.06 -3.16 0.01 0.00 0.01 0.00 0.00 72.50 69.43 1iiq s THR 31 CO 0.21 0.34 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.60 1iiq s VAL 32 N 1.39 1.87 0.14 3.82 1.01 -0.52 -0.80 120.40 127.32 1iiq s VAL 32 Ca 0.06 -0.86 0.08 0.00 0.00 0.00 0.00 61.98 61.26 1iiq s VAL 32 Cb -0.15 -1.68 -0.04 0.00 0.00 0.00 0.00 36.38 34.51 1iiq s VAL 32 CO 0.05 0.51 -0.12 -0.76 0.00 0.00 0.00 175.10 174.78 1iiq s LEU 33 N 0.95 2.90 0.80 3.92 1.43 0.15 -0.44 118.68 128.39 1iiq s LEU 33 Ca -0.05 -0.53 -0.12 0.00 -1.03 0.00 0.00 54.13 52.40 1iiq s LEU 33 Cb -0.15 -1.66 0.08 0.00 0.03 0.00 0.00 46.19 44.49 1iiq s LEU 33 CO -0.03 0.14 1.14 -1.61 0.23 0.00 0.00 176.35 176.22 1iiq s GLU 34 N -2.48 1.83 -0.07 1.70 2.02 -1.26 -1.79 118.70 118.66 1iiq s GLU 34 Ca 0.22 1.45 -0.40 0.00 0.02 0.00 0.00 54.97 56.27 1iiq s GLU 34 Cb -0.10 -1.83 -0.18 0.00 0.10 0.00 0.00 34.13 32.12 1iiq s GLU 34 CO 0.13 -2.01 1.31 0.39 0.02 0.00 0.00 175.26 175.11 1iiq n GLU 35 N -3.50 0.54 -3.81 1.61 -0.58 -1.25 -4.69 120.64 108.96 1iiq n GLU 35 Ca 0.11 0.20 -0.05 0.00 -0.42 0.00 0.00 57.16 56.99 1iiq n GLU 35 Cb 0.52 -1.77 -0.01 0.00 -0.57 0.00 0.00 31.44 29.61 1iiq n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1iiq s MET 36 N 0.97 1.54 -0.15 3.49 0.23 -1.26 -5.07 119.30 119.04 1iiq s MET 36 Ca 0.91 -0.88 -0.11 0.00 -1.03 0.00 0.00 55.69 54.59 1iiq s MET 36 Cb -1.16 0.51 -0.05 0.00 -1.53 0.00 0.00 34.83 32.59 1iiq s MET 36 CO 0.58 -0.71 0.21 0.45 -2.03 0.00 0.00 175.02 173.52 1iiq s SER 37 N -2.98 6.37 0.07 -1.18 0.15 -1.26 -5.08 113.70 109.79 1iiq s SER 37 Ca 0.13 0.43 0.04 0.00 0.70 0.00 0.00 55.95 57.25 1iiq s SER 37 Cb -0.04 -2.13 -0.03 0.00 -1.71 0.00 0.00 66.02 62.11 1iiq s SER 37 CO 0.05 0.21 -0.12 -0.76 1.20 0.00 0.00 173.24 173.83 1iiq s LEU 38 N 0.00 2.30 0.71 3.45 1.43 -1.26 -5.00 118.68 120.32 1iiq s LEU 38 Ca 0.14 -0.64 -0.11 0.00 -1.03 0.00 0.00 54.13 52.48 1iiq s LEU 38 Cb -0.12 -0.38 0.02 0.00 0.03 0.00 0.00 46.19 45.74 1iiq s LEU 38 CO 0.02 -0.15 1.08 -2.16 0.23 0.00 0.00 176.35 175.38 1iiq s PRO 39 N -1.93 2.79 1.05 1.29 0.04 -1.26 -4.97 135.00 132.01 1iiq s PRO 39 Ca -0.02 0.60 0.00 0.00 0.04 0.00 0.00 61.00 61.61 1iiq s PRO 39 Cb -0.08 -2.00 0.00 0.00 0.04 0.00 0.00 34.50 32.45 1iiq s PRO 39 CO 0.01 -1.11 0.00 0.41 0.04 0.00 0.00 177.00 176.35 1iiq n GLY 40 N -2.64 -2.01 3.92 0.56 0.00 -1.26 -4.92 105.19 98.83 1iiq n GLY 40 Ca 0.07 -1.46 -0.27 0.00 0.00 0.00 0.00 46.02 44.35 1iiq n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1iiq s ARG 41 N 0.00 3.58 0.20 1.61 0.52 -1.26 -5.11 118.95 118.49 1iiq s ARG 41 Ca 0.00 -0.12 0.08 0.00 -0.52 0.00 0.00 55.73 55.17 1iiq s ARG 41 Cb 0.00 -2.67 -0.05 0.00 0.52 0.00 0.00 34.95 32.75 1iiq s ARG 41 CO 0.00 0.22 -0.14 1.67 0.02 0.00 0.00 175.30 177.06 1iiq s TRP 42 N -2.12 1.71 0.25 -0.53 1.48 -1.26 -4.66 118.94 113.81 1iiq s TRP 42 Ca 0.42 -0.57 0.11 0.00 -1.06 0.00 0.00 56.10 55.00 1iiq s TRP 42 Cb -0.10 -0.79 -0.05 0.00 -1.16 0.00 0.00 33.47 31.36 1iiq s TRP 42 CO 0.32 0.36 -0.20 0.15 -4.06 0.00 0.00 176.95 173.51 1iiq s LYS 43 N -3.63 1.61 0.25 3.25 1.02 -0.56 -4.88 119.74 116.80 1iiq s LYS 43 Ca 0.22 -1.70 -0.21 0.00 0.02 0.00 0.00 55.97 54.31 1iiq s LYS 43 Cb -0.01 -1.72 -0.09 0.00 -0.52 0.00 0.00 37.83 35.50 1iiq s LYS 43 CO 0.07 0.33 0.78 -1.25 -0.92 0.00 0.00 175.35 174.35 1iiq s PRO 44 N -3.34 4.32 -0.13 -1.68 0.04 -1.26 -0.20 135.00 132.74 1iiq s PRO 44 Ca 0.27 0.97 -0.13 0.00 0.04 0.00 0.00 61.00 62.15 1iiq s PRO 44 Cb -0.05 -2.84 0.04 0.00 0.04 0.00 0.00 34.50 31.69 1iiq s PRO 44 CO 0.13 0.36 0.36 0.21 0.04 0.00 0.00 177.00 178.10 1iiq s LYS 45 N -2.04 0.43 -0.18 4.56 2.20 -1.01 -4.87 119.74 118.83 1iiq s LYS 45 Ca 0.45 0.48 -0.03 0.00 -0.36 0.00 0.00 55.97 56.51 1iiq s LYS 45 Cb -0.17 0.21 -0.02 0.00 -1.51 0.00 0.00 37.83 36.34 1iiq s LYS 45 CO 0.21 -0.06 -0.05 -1.64 -0.36 0.00 0.00 175.35 173.46 1iiq s MET 46 N 0.14 3.54 0.09 4.03 -1.94 -1.26 -0.82 119.30 123.08 1iiq s MET 46 Ca -0.00 -0.58 0.10 0.00 -1.71 0.00 0.00 55.69 53.50 1iiq s MET 46 Cb -0.03 -2.93 -0.03 0.00 2.01 0.00 0.00 34.83 33.85 1iiq s MET 46 CO 0.01 0.08 -0.25 0.96 -0.01 0.00 0.00 175.02 175.80 1iiq s ILE 47 N 0.78 2.07 -0.01 2.53 -4.36 -0.66 -4.96 121.20 116.59 1iiq s ILE 47 Ca -0.02 -1.54 0.05 0.00 -0.26 0.00 0.00 60.65 58.87 1iiq s ILE 47 Cb -0.15 -1.82 -0.03 0.00 1.25 0.00 0.00 42.46 41.72 1iiq s ILE 47 CO 0.02 0.17 -0.14 -0.83 0.24 0.00 0.00 174.94 174.40 1iiq s GLY 48 N -1.67 1.59 0.00 6.27 0.00 -1.26 -1.03 107.32 111.21 1iiq s GLY 48 Ca 0.11 -1.05 0.00 0.00 0.00 0.00 0.00 44.72 43.78 1iiq s GLY 48 CO 0.04 -0.88 0.00 0.61 0.00 0.00 0.00 173.10 172.87 1iiq n GLY 49 N 1.93 5.36 3.76 0.20 0.00 0.18 -4.98 105.19 111.64 1iiq n GLY 49 Ca -0.16 -1.61 -0.41 0.00 0.00 0.00 0.00 46.02 43.84 1iiq n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1iiq s ILE 50 N -0.85 2.75 0.00 -0.61 -1.09 -1.26 -3.18 121.20 116.96 1iiq s ILE 50 Ca 0.00 0.70 0.00 0.00 -2.23 0.00 0.00 60.65 59.12 1iiq s ILE 50 Cb 0.00 -3.45 0.00 0.00 -1.58 0.00 0.00 42.46 37.43 1iiq s ILE 50 CO 0.00 0.15 0.00 0.61 -1.23 0.00 0.00 174.94 174.47 1iiq n GLY 51 N 1.33 2.63 0.00 6.18 0.00 -1.26 -4.95 105.19 109.11 1iiq n GLY 51 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.04 1iiq n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1iiq n GLY 52 N -2.00 0.80 3.70 -0.02 0.00 -1.19 -5.12 105.19 101.36 1iiq n GLY 52 Ca 0.00 -1.79 -0.25 0.00 0.00 0.00 0.00 46.02 43.98 1iiq n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1iiq s PHE 53 N -2.95 2.90 0.04 1.61 0.40 -1.26 -0.65 117.98 118.06 1iiq s PHE 53 Ca 0.00 -0.14 0.00 0.00 -0.60 0.00 0.00 56.93 56.20 1iiq s PHE 53 Cb 0.00 -1.36 -0.03 0.00 0.51 0.00 0.00 43.02 42.15 1iiq s PHE 53 CO 0.00 0.54 -0.04 0.96 0.70 0.00 0.00 175.22 177.38 1iiq s ILE 54 N -1.93 0.25 -0.02 0.64 -4.36 -0.20 -4.97 121.20 110.61 1iiq s ILE 54 Ca 0.30 -1.18 -0.16 0.00 -0.26 0.00 0.00 60.65 59.34 1iiq s ILE 54 Cb -0.08 -0.67 -0.05 0.00 1.25 0.00 0.00 42.46 42.90 1iiq s ILE 54 CO 0.21 -0.60 0.43 -0.54 0.24 0.00 0.00 174.94 174.68 1iiq s LYS 55 N -2.12 4.03 0.17 0.37 1.02 -1.26 -1.66 119.74 120.29 1iiq s LYS 55 Ca -0.09 0.44 0.02 0.00 0.02 0.00 0.00 55.97 56.36 1iiq s LYS 55 Cb -0.05 -3.27 -0.05 0.00 -0.52 0.00 0.00 37.83 33.94 1iiq s LYS 55 CO -0.03 0.58 0.01 0.14 -0.92 0.00 0.00 175.35 175.13 1iiq s VAL 56 N -0.74 0.63 -0.23 3.17 -7.23 0.00 -4.61 120.40 111.40 1iiq s VAL 56 Ca 0.24 -1.97 -0.10 0.00 -1.81 0.00 0.00 61.98 58.34 1iiq s VAL 56 Cb -0.17 -2.11 -0.05 0.00 0.56 0.00 0.00 36.38 34.61 1iiq s VAL 56 CO 0.13 -0.47 0.15 -0.13 -0.31 0.00 0.00 175.10 174.46 1iiq s ARG 57 N -3.93 4.10 -0.27 4.82 0.52 0.32 -2.41 118.95 122.09 1iiq s ARG 57 Ca 0.24 -0.26 -0.12 0.00 -0.52 0.00 0.00 55.73 55.06 1iiq s ARG 57 Cb 0.06 -3.49 -0.05 0.00 0.52 0.00 0.00 34.95 31.99 1iiq s ARG 57 CO 0.04 0.13 0.26 -1.14 0.02 0.00 0.00 175.30 174.61 1iiq s GLN 58 N 0.85 3.99 -0.12 3.54 0.74 0.72 -0.75 119.66 128.63 1iiq s GLN 58 Ca 0.07 -0.17 0.00 0.00 0.05 0.00 0.00 55.36 55.32 1iiq s GLN 58 Cb -0.13 -3.65 -0.02 0.00 1.10 0.00 0.00 33.01 30.32 1iiq s GLN 58 CO 0.03 -0.19 -0.13 0.71 -0.55 0.00 0.00 175.29 175.15 1iiq s TYR 59 N 1.80 2.80 0.21 1.67 1.51 -0.25 -1.49 117.35 123.59 1iiq s TYR 59 Ca 0.10 -0.55 0.05 0.00 -1.01 0.00 0.00 57.07 55.67 1iiq s TYR 59 Cb -0.16 -1.81 -0.04 0.00 -0.11 0.00 0.00 41.96 39.85 1iiq s TYR 59 CO 0.10 -0.14 0.22 -0.51 -1.11 0.00 0.00 175.55 174.11 1iiq s ASP 60 N 0.16 5.79 -1.42 2.29 1.01 -1.26 -0.58 116.67 122.64 1iiq s ASP 60 Ca -0.07 -0.09 -0.08 0.00 0.71 0.00 0.00 52.55 53.02 1iiq s ASP 60 Cb -0.15 -1.57 0.04 0.00 1.01 0.00 0.00 42.92 42.25 1iiq s ASP 60 CO 0.05 0.00 0.89 1.67 0.21 0.00 0.00 175.17 177.99 1iiq n GLN 61 N -0.88 -5.51 -3.42 8.23 7.27 -1.09 -4.89 117.38 117.09 1iiq n GLN 61 Ca -0.08 0.63 -0.38 0.00 0.07 0.00 0.00 57.00 57.24 1iiq n GLN 61 Cb 0.56 -5.41 -0.06 0.00 2.41 0.00 0.00 30.24 27.74 1iiq n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 1iiq s ILE 62 N -3.45 5.10 -0.01 1.69 -1.09 0.43 -4.68 121.20 119.19 1iiq s ILE 62 Ca 0.38 0.87 -0.29 0.00 -2.23 0.00 0.00 60.65 59.38 1iiq s ILE 62 Cb -0.19 -3.75 -0.03 0.00 -1.58 0.00 0.00 42.46 36.91 1iiq s ILE 62 CO 0.81 0.46 0.96 -0.76 -1.23 0.00 0.00 174.94 175.18 1iiq s LEU 63 N -0.26 4.36 -0.14 2.97 1.02 -1.26 -1.33 118.68 124.04 1iiq s LEU 63 Ca 0.24 1.61 -0.09 0.00 0.02 0.00 0.00 54.13 55.92 1iiq s LEU 63 Cb -0.16 -3.53 0.05 0.00 0.02 0.00 0.00 46.19 42.57 1iiq s LEU 63 CO 0.11 -0.26 0.34 -0.51 0.02 0.00 0.00 176.35 176.06 1iiq s ILE 64 N 1.05 -0.02 -0.14 -0.59 2.07 -0.18 -4.49 121.20 118.91 1iiq s ILE 64 Ca 0.51 0.09 -0.05 0.00 -1.41 0.00 0.00 60.65 59.79 1iiq s ILE 64 Cb -0.21 -0.51 -0.04 0.00 0.13 0.00 0.00 42.46 41.84 1iiq s ILE 64 CO 0.27 0.04 0.03 -0.70 -1.91 0.00 0.00 174.94 172.66 1iiq s GLU 65 N 1.06 3.53 -0.19 3.50 2.12 -0.40 -0.49 118.70 127.82 1iiq s GLU 65 Ca -0.07 -0.38 0.00 0.00 0.36 0.00 0.00 54.97 54.88 1iiq s GLU 65 Cb -0.08 -3.01 0.05 0.00 0.26 0.00 0.00 34.13 31.35 1iiq s GLU 65 CO -0.08 0.46 -0.08 0.42 -0.54 0.00 0.00 175.26 175.44 1iiq s ILE 66 N -0.19 1.43 -1.38 -3.70 1.01 0.80 -0.61 121.20 118.55 1iiq s ILE 66 Ca 0.06 -0.91 -0.02 0.00 0.00 0.00 0.00 60.65 59.77 1iiq s ILE 66 Cb -0.12 -1.58 0.01 0.00 0.01 0.00 0.00 42.46 40.78 1iiq s ILE 66 CO 0.02 0.10 0.20 0.00 0.00 0.00 0.00 174.94 175.26 1iiq n GLY 68 N -1.06 1.16 3.65 0.00 0.00 -1.26 -5.03 105.19 102.65 1iiq n GLY 68 Ca -0.14 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.50 1iiq n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1iiq s HIS 69 N -2.75 3.31 0.09 1.61 4.02 0.23 -5.07 115.29 116.73 1iiq s HIS 69 Ca 0.00 0.32 -0.27 0.00 1.02 0.00 0.00 55.06 56.13 1iiq s HIS 69 Cb 0.00 -2.37 -0.06 0.00 -1.02 0.00 0.00 32.58 29.13 1iiq s HIS 69 CO 0.00 -0.00 0.84 0.15 1.02 0.00 0.00 174.74 176.75 1iiq s LYS 70 N 1.28 4.59 0.08 1.40 1.02 -1.26 -0.14 119.74 126.70 1iiq s LYS 70 Ca 0.11 1.23 0.02 0.00 0.02 0.00 0.00 55.97 57.34 1iiq s LYS 70 Cb -0.14 -3.36 -0.04 0.00 -0.52 0.00 0.00 37.83 33.78 1iiq s LYS 70 CO 0.06 0.29 -0.07 0.00 -0.92 0.00 0.00 175.35 174.72 1iiq s ALA 71 N -0.18 0.87 -0.19 5.17 0.00 0.35 -4.86 121.76 122.93 1iiq s ALA 71 Ca 0.41 -1.18 -0.05 0.00 0.00 0.00 0.00 51.96 51.14 1iiq s ALA 71 Cb -0.22 0.12 0.07 0.00 0.00 0.00 0.00 23.12 23.09 1iiq s ALA 71 CO 0.26 -0.17 0.10 0.42 0.00 0.00 0.00 175.76 176.37 1iiq s ILE 72 N -2.96 -0.07 0.00 0.00 1.01 -1.26 -1.01 121.20 116.92 1iiq s ILE 72 Ca 0.05 -0.27 0.00 0.00 0.00 0.00 0.00 60.65 60.43 1iiq s ILE 72 Cb 0.01 -0.65 0.00 0.00 0.01 0.00 0.00 42.46 41.83 1iiq s ILE 72 CO -0.03 -0.36 0.00 0.61 0.00 0.00 0.00 174.94 175.16 1iiq n GLY 73 N 5.27 2.47 3.69 6.18 0.00 -0.44 -4.74 105.19 117.62 1iiq n GLY 73 Ca -0.07 -0.78 -0.42 0.00 0.00 0.00 0.00 46.02 44.74 1iiq n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1iiq s THR 74 N -2.85 4.68 -0.09 2.61 2.01 -1.26 -0.43 115.64 120.32 1iiq s THR 74 Ca 0.00 1.95 0.04 0.00 0.31 0.00 0.00 61.69 63.99 1iiq s THR 74 Cb 0.00 -4.25 0.00 0.00 0.01 0.00 0.00 72.50 68.26 1iiq s THR 74 CO 0.00 0.02 -0.20 -0.69 -0.69 0.00 0.00 174.62 173.06 1iiq s VAL 75 N 1.91 1.77 -0.11 3.82 1.01 0.25 -4.52 120.40 124.53 1iiq s VAL 75 Ca 0.50 -0.86 -0.05 0.00 0.00 0.00 0.00 61.98 61.57 1iiq s VAL 75 Cb -0.20 -1.55 -0.04 0.00 0.00 0.00 0.00 36.38 34.59 1iiq s VAL 75 CO 0.20 0.50 0.09 -0.76 0.00 0.00 0.00 175.10 175.13 1iiq s LEU 76 N 0.41 4.12 -0.09 3.92 1.43 0.02 -1.09 118.68 127.40 1iiq s LEU 76 Ca -0.17 0.36 0.04 0.00 -1.03 0.00 0.00 54.13 53.33 1iiq s LEU 76 Cb -0.17 -1.99 -0.00 0.00 0.03 0.00 0.00 46.19 44.06 1iiq s LEU 76 CO 0.07 0.39 -0.23 -0.69 0.23 0.00 0.00 176.35 176.12 1iiq s VAL 77 N -0.94 1.99 -0.03 -1.59 1.01 0.07 0.31 120.40 121.21 1iiq s VAL 77 Ca 0.14 -0.99 -0.14 0.00 0.00 0.00 0.00 61.98 61.00 1iiq s VAL 77 Cb -0.12 -1.72 0.04 0.00 0.00 0.00 0.00 36.38 34.59 1iiq s VAL 77 CO 0.03 0.55 0.61 0.61 0.00 0.00 0.00 175.10 176.89 1iiq n GLY 78 N 3.45 0.32 2.83 4.51 0.00 -0.74 -0.52 105.19 115.04 1iiq n GLY 78 Ca -0.19 -0.91 -0.35 0.00 0.00 0.00 0.00 46.02 44.57 1iiq n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1iiq n PRO 79 N -0.44 2.01 -3.50 1.61 -0.04 -1.26 -3.82 135.00 129.55 1iiq n PRO 79 Ca 0.03 -1.82 -0.36 0.00 -0.04 0.00 0.00 63.50 61.31 1iiq n PRO 79 Cb 0.26 -2.79 -0.06 0.00 -0.04 0.00 0.00 33.50 30.88 1iiq n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1iiq s THR 80 N 4.04 5.02 0.49 0.52 -1.32 -1.26 -4.99 115.64 118.14 1iiq s THR 80 Ca 0.50 0.63 0.16 0.00 -1.21 0.00 0.00 61.69 61.78 1iiq s THR 80 Cb 0.13 -3.68 0.23 0.00 -1.51 0.00 0.00 72.50 67.67 1iiq s THR 80 CO 0.03 0.34 2.08 -0.65 -2.21 0.00 0.00 174.62 174.21 1iiq h PRO 81 N 3.89 0.00 -3.43 7.08 0.11 -1.98 -3.45 132.00 134.22 1iiq h PRO 81 Ca -0.49 0.00 -0.05 0.00 0.11 0.00 0.00 66.00 65.56 1iiq h PRO 81 Cb 1.20 0.00 -0.13 0.00 0.11 0.00 0.00 31.00 32.18 1iiq h PRO 81 CO 0.65 0.09 -0.09 0.14 -0.21 0.00 0.00 178.00 178.58 1iiq s VAL 82 N -4.82 0.07 0.00 3.15 -7.23 -1.26 -5.10 120.40 105.21 1iiq s VAL 82 Ca -0.04 -0.68 -0.30 0.00 -1.81 0.00 0.00 61.98 59.15 1iiq s VAL 82 Cb 0.16 -1.26 -0.05 0.00 0.56 0.00 0.00 36.38 35.79 1iiq s VAL 82 CO 0.67 -0.31 1.39 0.20 -0.31 0.00 0.00 175.10 176.74 1iiq s ASN 83 N -2.82 6.86 -0.14 4.85 0.01 -1.26 -4.72 114.94 117.73 1iiq s ASN 83 Ca 0.05 2.10 0.02 0.00 -0.71 0.00 0.00 52.86 54.31 1iiq s ASN 83 Cb 0.02 -2.56 0.00 0.00 0.41 0.00 0.00 41.25 39.12 1iiq s ASN 83 CO -0.10 -0.70 -0.19 -0.63 -1.51 0.00 0.00 177.10 173.97 1iiq s ILE 84 N 2.31 2.42 -0.40 0.60 1.01 0.41 -0.29 121.20 127.26 1iiq s ILE 84 Ca 0.63 -0.87 -0.14 0.00 0.00 0.00 0.00 60.65 60.27 1iiq s ILE 84 Cb -0.31 -1.99 0.01 0.00 0.01 0.00 0.00 42.46 40.19 1iiq s ILE 84 CO 0.26 0.54 0.29 -0.63 0.00 0.00 0.00 174.94 175.40 1iiq s ILE 85 N 0.65 5.23 0.56 2.92 -1.09 0.54 -1.44 121.20 128.56 1iiq s ILE 85 Ca -0.10 -0.60 0.00 0.00 -2.23 0.00 0.00 60.65 57.72 1iiq s ILE 85 Cb -0.16 -3.88 0.11 0.00 -1.58 0.00 0.00 42.46 36.95 1iiq s ILE 85 CO 0.02 -0.26 0.76 0.61 -1.23 0.00 0.00 174.94 174.84 1iiq n GLY 86 N 5.14 0.72 0.33 6.18 0.00 -1.14 -1.06 105.19 115.36 1iiq n GLY 86 Ca -0.11 -2.02 0.15 0.00 0.00 0.00 0.00 46.02 44.04 1iiq n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1iiq h ARG 87 N 0.00 0.00 -0.63 1.61 3.08 -0.56 -0.76 114.38 117.12 1iiq h ARG 87 Ca -0.25 0.00 0.05 0.00 0.07 0.00 0.00 59.98 59.85 1iiq h ARG 87 Cb 0.94 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.95 1iiq h ARG 87 CO 0.27 0.00 0.42 -2.95 -1.07 0.00 0.00 179.97 176.64 1iiq h ASN 88 N 0.00 0.57 0.02 7.04 -1.07 -1.73 -1.46 115.58 118.95 1iiq h ASN 88 Ca 0.13 -0.00 -0.25 0.00 0.07 0.00 0.00 56.30 56.25 1iiq h ASN 88 Cb 0.54 -0.12 -0.05 0.00 -2.07 0.00 0.00 38.32 36.61 1iiq h ASN 88 CO -0.00 0.38 -2.24 0.18 0.07 0.00 0.00 177.43 175.81 1iiq n LEU 89 N -4.47 0.02 -0.19 6.14 4.77 -0.71 -4.00 117.00 118.56 1iiq n LEU 89 Ca 0.09 0.01 -0.01 0.00 -0.03 0.00 0.00 56.01 56.07 1iiq n LEU 89 Cb 0.21 0.33 0.22 0.00 -2.33 0.00 0.00 43.42 41.85 1iiq n LEU 89 CO 0.34 0.33 1.16 -0.07 -1.33 0.00 0.00 177.39 177.82 1iiq h LEU 90 N 0.00 0.85 -0.94 2.23 3.38 -0.91 -1.98 115.31 117.93 1iiq h LEU 90 Ca -0.37 -0.06 -0.09 0.00 0.09 0.00 0.00 57.88 57.45 1iiq h LEU 90 Cb 1.84 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 42.36 1iiq h LEU 90 CO 0.02 0.68 -0.21 0.71 0.09 0.00 0.00 178.44 179.73 1iiq h THR 91 N 0.96 1.26 0.00 0.22 1.35 -1.45 -1.50 112.91 113.76 1iiq h THR 91 Ca 0.25 -1.22 -0.06 0.00 -0.55 0.00 0.00 66.41 64.83 1iiq h THR 91 Cb 0.02 1.28 -0.01 0.00 -1.73 0.00 0.00 68.15 67.71 1iiq h THR 91 CO -0.04 0.39 -0.26 1.56 -0.25 0.00 0.00 175.52 176.92 1iiq h GLN 92 N 0.47 0.00 -0.46 4.72 4.20 -1.50 -2.46 115.11 120.07 1iiq h GLN 92 Ca 0.07 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.78 1iiq h GLN 92 Cb 0.63 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.41 1iiq h GLN 92 CO 0.04 0.26 0.00 0.44 -0.67 0.00 0.00 178.83 178.91 1iiq n ILE 93 N -3.83 0.60 -2.26 2.54 -5.35 -1.01 -4.95 119.36 105.11 1iiq n ILE 93 Ca -0.02 -0.74 -0.07 0.00 -0.27 0.00 0.00 62.75 61.66 1iiq n ILE 93 Cb 0.36 0.70 0.00 0.00 -1.74 0.00 0.00 39.64 38.96 1iiq n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1iiq n GLY 94 N 1.47 0.17 3.77 3.28 0.00 -0.93 -5.03 105.19 107.92 1iiq n GLY 94 Ca 0.20 -0.57 -0.39 0.00 0.00 0.00 0.00 46.02 45.26 1iiq n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iiq s THR 96 N -1.22 0.36 -0.12 0.00 -4.23 -1.26 -4.71 115.64 104.46 1iiq s THR 96 Ca 0.39 -1.88 -0.07 0.00 -1.18 0.00 0.00 61.69 58.96 1iiq s THR 96 Cb -0.24 -1.75 -0.04 0.00 1.34 0.00 0.00 72.50 71.82 1iiq s THR 96 CO 0.28 -0.79 0.12 -0.76 -0.54 0.00 0.00 174.62 172.94 1iiq s LEU 97 N -3.01 4.29 -0.01 4.79 1.43 -1.26 -5.10 118.68 119.81 1iiq s LEU 97 Ca 0.14 0.42 0.00 0.00 -1.03 0.00 0.00 54.13 53.66 1iiq s LEU 97 Cb 0.07 -2.04 0.01 0.00 0.03 0.00 0.00 46.19 44.26 1iiq s LEU 97 CO -0.05 0.39 0.01 0.20 0.23 0.00 0.00 176.35 177.13 1iiq s ASN 98 N -0.92 0.14 0.00 2.29 0.01 -1.26 -5.29 114.94 109.91 1iiq s ASN 98 Ca 0.14 0.00 0.00 0.00 -0.71 0.00 0.00 52.86 52.30 1iiq s ASN 98 Cb -0.12 -0.07 0.00 0.00 0.41 0.00 0.00 41.25 41.47 1iiq s ASN 98 CO 0.03 -0.06 0.00 2.22 -1.51 0.00 0.00 177.10 177.79