#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 3.56 -0.28 0.54 0.74 -1.26 -5.07 119.66 117.88 1iiq s GLN 2 Ca 0.00 -0.54 -0.09 0.00 0.05 0.00 0.00 55.36 54.78 1iiq s GLN 2 Cb 0.00 -3.34 -0.02 0.00 1.10 0.00 0.00 33.01 30.75 1iiq s GLN 2 CO 0.00 -0.24 0.13 0.42 -0.55 0.00 0.00 175.29 175.05 1iiq s ILE 3 N 1.60 4.57 0.81 -2.34 1.01 -1.26 -5.09 121.20 120.50 1iiq s ILE 3 Ca 0.06 -0.26 -0.12 0.00 0.00 0.00 0.00 60.65 60.33 1iiq s ILE 3 Cb -0.15 -3.24 0.08 0.00 0.01 0.00 0.00 42.46 39.15 1iiq s ILE 3 CO 0.03 0.19 1.13 -0.89 0.00 0.00 0.00 174.94 175.40 1iiq s THR 4 N 1.63 2.62 -0.17 2.92 2.01 -1.26 -4.99 115.64 118.40 1iiq s THR 4 Ca 0.05 0.20 0.17 0.00 0.31 0.00 0.00 61.69 62.43 1iiq s THR 4 Cb -0.16 -3.06 0.47 0.00 0.01 0.00 0.00 72.50 69.75 1iiq s THR 4 CO 0.06 -0.26 1.36 0.18 -0.69 0.00 0.00 174.62 175.26 1iiq n LEU 5 N -3.40 3.52 0.16 4.42 4.77 -1.26 -4.53 117.00 120.68 1iiq n LEU 5 Ca 0.07 -3.08 0.02 0.00 -0.03 0.00 0.00 56.01 52.99 1iiq n LEU 5 Cb 0.58 -0.52 0.37 0.00 -2.33 0.00 0.00 43.42 41.53 1iiq n LEU 5 CO 0.57 0.72 0.80 -0.50 -1.33 0.00 0.00 177.39 177.65 1iiq h TRP 6 N 1.31 0.12 -2.35 -1.77 -0.00 -2.05 -3.43 115.95 107.77 1iiq h TRP 6 Ca 0.01 -0.02 -0.54 0.00 -0.00 0.00 0.00 58.89 58.34 1iiq h TRP 6 Cb 1.35 -0.03 -0.14 0.00 -0.00 0.00 0.00 29.16 30.34 1iiq h TRP 6 CO 0.40 0.37 -0.63 -0.65 -0.00 0.00 0.00 178.44 177.94 1iiq s GLN 7 N -4.44 1.73 0.32 0.49 1.11 -1.26 -5.10 119.66 112.51 1iiq s GLN 7 Ca -0.04 -1.94 -0.29 0.00 0.01 0.00 0.00 55.36 53.09 1iiq s GLN 7 Cb 0.15 -1.25 -0.11 0.00 -1.01 0.00 0.00 33.01 30.79 1iiq s GLN 7 CO 0.73 -0.06 1.51 1.03 0.01 0.00 0.00 175.29 178.51 1iiq s ARG 8 N -3.77 4.15 -1.31 2.91 0.52 -1.26 -4.86 118.95 115.34 1iiq s ARG 8 Ca 0.34 2.52 -0.18 0.00 -0.52 0.00 0.00 55.73 57.89 1iiq s ARG 8 Cb 0.07 -3.01 0.05 0.00 0.52 0.00 0.00 34.95 32.58 1iiq s ARG 8 CO 0.15 -0.54 1.83 -0.35 0.02 0.00 0.00 175.30 176.42 1iiq n PRO 9 N 1.40 3.02 -3.55 3.54 -0.04 -1.26 -4.95 135.00 133.16 1iiq n PRO 9 Ca 0.04 -3.11 -0.37 0.00 -0.04 0.00 0.00 63.50 60.03 1iiq n PRO 9 Cb 0.39 -3.48 -0.06 0.00 -0.04 0.00 0.00 33.50 30.31 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 4.36 4.33 0.15 1.53 1.43 -1.26 -1.06 118.68 128.16 1iiq s LEU 10 Ca 0.54 0.67 0.02 0.00 -1.03 0.00 0.00 54.13 54.33 1iiq s LEU 10 Cb 0.05 -2.43 -0.04 0.00 0.03 0.00 0.00 46.19 43.80 1iiq s LEU 10 CO 0.06 0.19 -0.03 0.68 0.23 0.00 0.00 176.35 177.48 1iiq s VAL 11 N -0.16 0.77 0.04 -1.59 -7.23 0.27 -4.93 120.40 107.57 1iiq s VAL 11 Ca 0.19 -1.98 -0.16 0.00 -1.81 0.00 0.00 61.98 58.23 1iiq s VAL 11 Cb -0.14 -1.96 -0.06 0.00 0.56 0.00 0.00 36.38 34.78 1iiq s VAL 11 CO 0.07 -0.63 0.47 -0.89 -0.31 0.00 0.00 175.10 173.82 1iiq s THR 12 N -3.59 4.93 0.23 5.32 2.01 -1.26 -0.35 115.64 122.92 1iiq s THR 12 Ca 0.19 0.92 0.05 0.00 0.31 0.00 0.00 61.69 63.17 1iiq s THR 12 Cb 0.05 -3.76 -0.05 0.00 0.01 0.00 0.00 72.50 68.75 1iiq s THR 12 CO 0.01 0.51 -0.06 0.27 -0.69 0.00 0.00 174.62 174.66 1iiq s ILE 13 N -1.16 1.36 -0.09 1.82 -4.36 0.98 -3.49 121.20 116.27 1iiq s ILE 13 Ca 0.28 -2.10 0.01 0.00 -0.26 0.00 0.00 60.65 58.58 1iiq s ILE 13 Cb -0.17 -2.24 0.02 0.00 1.25 0.00 0.00 42.46 41.32 1iiq s ILE 13 CO 0.16 -0.43 -0.09 -0.75 0.24 0.00 0.00 174.94 174.07 1iiq s LYS 14 N -3.76 1.51 -0.14 0.37 2.20 0.40 -1.35 119.74 118.97 1iiq s LYS 14 Ca 0.26 -0.29 -0.11 0.00 -0.36 0.00 0.00 55.97 55.47 1iiq s LYS 14 Cb 0.03 -1.43 0.04 0.00 -1.51 0.00 0.00 37.83 34.96 1iiq s LYS 14 CO 0.08 -0.14 0.35 -1.50 -0.36 0.00 0.00 175.35 173.78 1iiq s ILE 15 N 1.24 -0.01 -1.40 5.43 2.07 -0.52 -1.08 121.20 126.93 1iiq s ILE 15 Ca -0.04 0.03 -0.13 0.00 -1.41 0.00 0.00 60.65 59.10 1iiq s ILE 15 Cb -0.14 -0.50 0.11 0.00 0.13 0.00 0.00 42.46 42.05 1iiq s ILE 15 CO -0.03 0.01 0.59 0.61 -1.91 0.00 0.00 174.94 174.21 1iiq n GLY 16 N 3.26 -0.47 2.25 1.50 0.00 -1.26 -0.16 105.19 110.31 1iiq n GLY 16 Ca -0.16 0.10 -0.01 0.00 0.00 0.00 0.00 46.02 45.96 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 -1.22 0.41 3.37 -0.02 0.00 -1.26 -5.02 105.19 101.44 1iiq n GLY 17 Ca 0.03 -0.08 -0.31 0.00 0.00 0.00 0.00 46.02 45.65 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 -0.73 1.99 -0.13 1.61 -0.21 0.77 -5.11 119.66 117.85 1iiq s GLN 18 Ca 0.00 -1.01 -0.12 0.00 0.02 0.00 0.00 55.36 54.25 1iiq s GLN 18 Cb 0.00 -2.07 -0.05 0.00 1.00 0.00 0.00 33.01 31.90 1iiq s GLN 18 CO 0.00 0.54 0.27 -0.51 -2.12 0.00 0.00 175.29 173.47 1iiq s LEU 19 N -1.06 4.30 0.05 2.90 1.43 -1.26 -1.44 118.68 123.60 1iiq s LEU 19 Ca 0.12 0.54 -0.03 0.00 -1.03 0.00 0.00 54.13 53.73 1iiq s LEU 19 Cb -0.10 -2.32 -0.03 0.00 0.03 0.00 0.00 46.19 43.77 1iiq s LEU 19 CO 0.02 0.20 0.02 -0.54 0.23 0.00 0.00 176.35 176.28 1iiq s LYS 20 N -0.06 0.61 -0.11 1.70 1.02 -0.46 -4.97 119.74 117.47 1iiq s LYS 20 Ca 0.16 -1.04 -0.11 0.00 0.02 0.00 0.00 55.97 55.00 1iiq s LYS 20 Cb -0.13 0.22 -0.05 0.00 -0.52 0.00 0.00 37.83 37.35 1iiq s LYS 20 CO 0.05 -0.13 0.26 -2.00 -0.92 0.00 0.00 175.35 172.60 1iiq s GLU 21 N -3.44 3.88 0.02 1.68 2.12 -1.26 -0.01 118.70 121.69 1iiq s GLU 21 Ca 0.02 0.08 -0.04 0.00 0.36 0.00 0.00 54.97 55.39 1iiq s GLU 21 Cb 0.04 -3.29 -0.01 0.00 0.26 0.00 0.00 34.13 31.13 1iiq s GLU 21 CO -0.08 0.55 0.07 0.00 -0.54 0.00 0.00 175.26 175.26 1iiq s ALA 22 N -0.47 -0.08 -0.15 6.30 0.00 0.52 -4.50 121.76 123.40 1iiq s ALA 22 Ca 0.17 -0.45 -0.17 0.00 0.00 0.00 0.00 51.96 51.51 1iiq s ALA 22 Cb -0.13 0.18 -0.04 0.00 0.00 0.00 0.00 23.12 23.12 1iiq s ALA 22 CO 0.06 -0.24 0.41 -1.17 0.00 0.00 0.00 175.76 174.82 1iiq s LEU 23 N -1.73 4.24 -0.45 0.00 2.96 0.05 -0.56 118.68 123.19 1iiq s LEU 23 Ca -0.11 0.67 -0.28 0.00 -0.22 0.00 0.00 54.13 54.20 1iiq s LEU 23 Cb -0.05 -2.57 0.03 0.00 0.50 0.00 0.00 46.19 44.09 1iiq s LEU 23 CO -0.02 0.01 1.07 -0.76 -1.32 0.00 0.00 176.35 175.33 1iiq s LEU 24 N 0.70 3.78 -0.35 -0.68 1.43 -0.22 -0.81 118.68 122.53 1iiq s LEU 24 Ca 0.22 0.45 0.02 0.00 -1.03 0.00 0.00 54.13 53.79 1iiq s LEU 24 Cb -0.14 -3.44 0.10 0.00 0.03 0.00 0.00 46.19 42.73 1iiq s LEU 24 CO 0.08 -1.14 0.07 -0.62 0.23 0.00 0.00 176.35 174.97 1iiq s ASP 25 N 2.29 4.88 0.29 2.29 2.15 -0.49 -4.79 116.67 123.29 1iiq s ASP 25 Ca 0.44 -2.00 0.24 0.00 0.43 0.00 0.00 52.55 51.67 1iiq s ASP 25 Cb -0.09 -1.68 1.05 0.00 -0.30 0.00 0.00 42.92 41.90 1iiq s ASP 25 CO 0.28 -0.40 1.73 0.71 -0.17 0.00 0.00 175.17 177.32 1iiq h THR 26 N 6.55 0.00 -0.17 1.71 1.35 -1.94 -2.27 112.91 118.14 1iiq h THR 26 Ca -0.09 -0.21 0.00 0.00 -0.55 0.00 0.00 66.41 65.56 1iiq h THR 26 Cb 1.03 0.92 0.00 0.00 -1.73 0.00 0.00 68.15 68.37 1iiq h THR 26 CO 0.56 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.44 1iiq n GLY 27 N -0.21 0.41 3.47 5.82 0.00 -1.26 -4.82 105.19 108.60 1iiq n GLY 27 Ca 0.01 -0.46 -0.36 0.00 0.00 0.00 0.00 46.02 45.22 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 -1.78 3.13 0.17 4.61 0.00 -0.85 -4.98 121.76 122.07 1iiq s ALA 28 Ca 0.33 -1.02 -0.09 0.00 0.00 0.00 0.00 51.96 51.18 1iiq s ALA 28 Cb 0.18 -1.93 0.05 0.00 0.00 0.00 0.00 23.12 21.43 1iiq s ALA 28 CO 0.27 -0.26 1.60 -0.44 0.00 0.00 0.00 175.76 176.93 1iiq h ASP 29 N 7.72 1.03 -1.63 0.00 3.32 -1.88 0.16 116.42 125.14 1iiq h ASP 29 Ca -0.37 -0.34 -0.58 0.00 0.02 0.00 0.00 57.03 55.76 1iiq h ASP 29 Cb 1.18 -0.28 -0.09 0.00 0.22 0.00 0.00 39.33 40.35 1iiq h ASP 29 CO 0.61 1.14 -0.52 -1.81 -1.72 0.00 0.00 179.24 176.94 1iiq s ASP 30 N -6.66 4.32 -0.23 6.45 1.01 -1.26 -2.96 116.67 117.35 1iiq s ASP 30 Ca -0.11 -1.11 -0.09 0.00 0.71 0.00 0.00 52.55 51.94 1iiq s ASP 30 Cb 0.13 -0.48 -0.04 0.00 1.01 0.00 0.00 42.92 43.54 1iiq s ASP 30 CO 0.86 -0.50 0.12 -0.89 0.21 0.00 0.00 175.17 174.97 1iiq s THR 31 N -2.61 5.02 -0.09 -1.27 2.01 -1.26 -2.82 115.64 114.62 1iiq s THR 31 Ca 0.40 0.06 0.01 0.00 0.31 0.00 0.00 61.69 62.47 1iiq s THR 31 Cb 0.04 -3.33 0.02 0.00 0.01 0.00 0.00 72.50 69.25 1iiq s THR 31 CO 0.22 0.37 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.71 1iiq s VAL 32 N 1.02 1.16 0.15 3.82 1.01 -0.34 -1.05 120.40 126.17 1iiq s VAL 32 Ca 0.06 -0.43 0.09 0.00 0.00 0.00 0.00 61.98 61.69 1iiq s VAL 32 Cb -0.14 -1.11 -0.04 0.00 0.00 0.00 0.00 36.38 35.10 1iiq s VAL 32 CO 0.04 0.38 -0.14 -0.76 0.00 0.00 0.00 175.10 174.61 1iiq s LEU 33 N 1.15 2.83 0.89 3.92 1.43 0.42 -0.18 118.68 129.14 1iiq s LEU 33 Ca -0.05 -0.57 -0.10 0.00 -1.03 0.00 0.00 54.13 52.37 1iiq s LEU 33 Cb -0.14 -1.60 0.13 0.00 0.03 0.00 0.00 46.19 44.61 1iiq s LEU 33 CO -0.02 0.14 1.13 -1.83 0.23 0.00 0.00 176.35 176.00 1iiq s GLU 34 N -2.49 1.23 -0.04 1.70 -1.05 -1.26 -1.99 118.70 114.79 1iiq s GLU 34 Ca 0.22 1.45 -0.39 0.00 -0.15 0.00 0.00 54.97 56.09 1iiq s GLU 34 Cb -0.10 -1.76 -0.18 0.00 -0.44 0.00 0.00 34.13 31.65 1iiq s GLU 34 CO 0.13 -2.45 1.28 0.39 0.95 0.00 0.00 175.26 175.55 1iiq n GLU 35 N -4.10 0.53 -3.70 -4.83 -0.58 -1.18 -4.59 120.64 102.18 1iiq n GLU 35 Ca 0.11 0.19 -0.05 0.00 -0.42 0.00 0.00 57.16 56.99 1iiq n GLU 35 Cb 0.52 -1.76 -0.02 0.00 -0.57 0.00 0.00 31.44 29.62 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 0.78 1.19 -0.01 3.49 0.23 -1.26 -5.03 119.30 118.68 1iiq s MET 36 Ca 0.91 -0.62 -0.08 0.00 -1.03 0.00 0.00 55.69 54.87 1iiq s MET 36 Cb -1.16 0.43 -0.05 0.00 -1.53 0.00 0.00 34.83 32.53 1iiq s MET 36 CO 0.56 -0.54 0.27 0.45 -2.03 0.00 0.00 175.02 173.73 1iiq s SER 37 N -2.85 6.52 0.07 -1.18 0.15 -1.26 -5.02 113.70 110.13 1iiq s SER 37 Ca 0.10 0.60 0.02 0.00 0.70 0.00 0.00 55.95 57.37 1iiq s SER 37 Cb -0.02 -2.11 -0.03 0.00 -1.71 0.00 0.00 66.02 62.15 1iiq s SER 37 CO -0.00 0.28 -0.07 -0.76 1.20 0.00 0.00 173.24 173.89 1iiq s LEU 38 N -1.56 2.39 0.51 3.45 1.43 -1.26 -4.98 118.68 118.65 1iiq s LEU 38 Ca 0.25 -0.80 -0.12 0.00 -1.03 0.00 0.00 54.13 52.44 1iiq s LEU 38 Cb -0.13 -0.11 -0.06 0.00 0.03 0.00 0.00 46.19 45.91 1iiq s LEU 38 CO 0.14 -0.35 0.91 -2.16 0.23 0.00 0.00 176.35 175.12 1iiq s PRO 39 N -2.79 3.76 0.13 1.29 0.04 -1.26 -4.97 135.00 131.20 1iiq s PRO 39 Ca 0.02 0.67 0.00 0.00 0.04 0.00 0.00 61.00 61.73 1iiq s PRO 39 Cb -0.02 -2.22 0.00 0.00 0.04 0.00 0.00 34.50 32.30 1iiq s PRO 39 CO -0.02 -0.27 0.00 0.41 0.04 0.00 0.00 177.00 177.15 1iiq n GLY 40 N -1.88 -3.02 3.87 0.56 0.00 -1.26 -4.94 105.19 98.53 1iiq n GLY 40 Ca 0.04 -1.86 -0.31 0.00 0.00 0.00 0.00 46.02 43.90 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 -0.69 3.26 0.11 1.61 0.52 -1.26 -5.09 118.95 117.41 1iiq s ARG 41 Ca 0.00 0.63 -0.12 0.00 -0.52 0.00 0.00 55.73 55.73 1iiq s ARG 41 Cb 0.00 -2.05 0.01 0.00 0.52 0.00 0.00 34.95 33.43 1iiq s ARG 41 CO 0.00 -0.79 0.28 1.67 0.02 0.00 0.00 175.30 176.48 1iiq s TRP 42 N -3.25 0.02 0.05 -0.53 1.48 -1.26 -4.56 118.94 110.89 1iiq s TRP 42 Ca 0.56 -0.40 0.04 0.00 -1.06 0.00 0.00 56.10 55.24 1iiq s TRP 42 Cb -0.11 0.07 -0.03 0.00 -1.16 0.00 0.00 33.47 32.24 1iiq s TRP 42 CO 0.53 -0.62 -0.11 -1.59 -4.06 0.00 0.00 176.95 171.11 1iiq s LYS 43 N -3.84 0.67 0.60 3.25 -2.85 -0.92 -4.89 119.74 111.75 1iiq s LYS 43 Ca 0.05 -0.84 -0.17 0.00 -1.00 0.00 0.00 55.97 54.01 1iiq s LYS 43 Cb 0.04 -0.55 -0.03 0.00 -2.06 0.00 0.00 37.83 35.23 1iiq s LYS 43 CO -0.11 0.11 1.09 -1.25 0.10 0.00 0.00 175.35 175.30 1iiq s PRO 44 N -1.62 3.16 -0.00 1.78 0.04 -1.26 -0.43 135.00 136.66 1iiq s PRO 44 Ca -0.06 1.39 -0.20 0.00 0.04 0.00 0.00 61.00 62.16 1iiq s PRO 44 Cb -0.10 -2.00 0.04 0.00 0.04 0.00 0.00 34.50 32.48 1iiq s PRO 44 CO 0.01 -0.97 0.45 0.21 0.04 0.00 0.00 177.00 176.74 1iiq s LYS 45 N -3.83 0.87 -0.14 4.56 2.20 -0.64 -4.85 119.74 117.91 1iiq s LYS 45 Ca 0.67 -0.14 -0.00 0.00 -0.36 0.00 0.00 55.97 56.14 1iiq s LYS 45 Cb -0.20 0.39 -0.01 0.00 -1.51 0.00 0.00 37.83 36.51 1iiq s LYS 45 CO 0.35 -0.27 -0.13 -1.64 -0.36 0.00 0.00 175.35 173.29 1iiq s MET 46 N -1.72 3.34 0.10 4.03 -1.94 -1.26 -0.97 119.30 120.88 1iiq s MET 46 Ca -0.10 -0.70 0.08 0.00 -1.71 0.00 0.00 55.69 53.26 1iiq s MET 46 Cb -0.02 -2.64 -0.03 0.00 2.01 0.00 0.00 34.83 34.14 1iiq s MET 46 CO 0.03 0.15 -0.21 0.96 -0.01 0.00 0.00 175.02 175.94 1iiq s ILE 47 N 0.51 1.75 0.34 2.53 -4.36 -0.68 -4.96 121.20 116.33 1iiq s ILE 47 Ca -0.09 -1.53 0.07 0.00 -0.26 0.00 0.00 60.65 58.84 1iiq s ILE 47 Cb -0.16 -1.58 -0.07 0.00 1.25 0.00 0.00 42.46 41.91 1iiq s ILE 47 CO 0.04 -0.02 -0.03 -0.83 0.24 0.00 0.00 174.94 174.34 1iiq s GLY 48 N -1.85 2.15 0.00 6.27 0.00 -1.26 -0.96 107.32 111.68 1iiq s GLY 48 Ca 0.07 -2.09 0.00 0.00 0.00 0.00 0.00 44.72 42.70 1iiq s GLY 48 CO 0.04 -1.95 0.00 0.61 0.00 0.00 0.00 173.10 171.80 1iiq n GLY 49 N -0.76 2.06 0.29 0.20 0.00 -0.24 -4.98 105.19 101.77 1iiq n GLY 49 Ca -0.05 -0.50 0.08 0.00 0.00 0.00 0.00 46.02 45.55 1iiq n GLY 49 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1iiq h ILE 50 N 0.00 0.55 -0.07 -0.61 1.08 -2.02 -2.55 117.51 113.88 1iiq h ILE 50 Ca 0.00 -0.13 0.02 0.00 -0.39 0.00 0.00 64.86 64.37 1iiq h ILE 50 Cb 0.00 0.15 -0.00 0.00 -3.07 0.00 0.00 36.82 33.90 1iiq h ILE 50 CO 0.00 0.07 0.06 1.23 -0.69 0.00 0.00 178.15 178.82 1iiq h GLY 51 N 0.37 0.00 0.00 5.37 0.00 -2.01 -3.49 103.07 103.31 1iiq h GLY 51 Ca 0.46 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.79 1iiq h GLY 51 CO -0.48 0.00 0.00 0.61 0.00 0.00 0.00 176.54 176.67 1iiq n GLY 52 N -1.46 0.36 3.72 4.60 0.00 -0.96 -5.08 105.19 106.36 1iiq n GLY 52 Ca -0.01 -2.13 -0.24 0.00 0.00 0.00 0.00 46.02 43.64 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 -0.06 2.91 0.03 1.61 0.40 -1.26 -1.07 117.98 120.54 1iiq s PHE 53 Ca 0.00 -0.14 0.01 0.00 -0.60 0.00 0.00 56.93 56.20 1iiq s PHE 53 Cb 0.00 -1.35 -0.02 0.00 0.51 0.00 0.00 43.02 42.16 1iiq s PHE 53 CO 0.00 0.55 -0.06 0.96 0.70 0.00 0.00 175.22 177.37 1iiq s ILE 54 N -2.01 0.35 -0.07 0.64 -4.36 -0.13 -4.97 121.20 110.64 1iiq s ILE 54 Ca 0.30 -0.95 -0.15 0.00 -0.26 0.00 0.00 60.65 59.59 1iiq s ILE 54 Cb -0.08 -0.44 -0.05 0.00 1.25 0.00 0.00 42.46 43.13 1iiq s ILE 54 CO 0.21 -0.40 0.40 -0.75 0.24 0.00 0.00 174.94 174.64 1iiq s LYS 55 N -1.43 4.10 0.23 0.37 2.20 -1.26 -1.68 119.74 122.27 1iiq s LYS 55 Ca -0.12 0.35 0.02 0.00 -0.36 0.00 0.00 55.97 55.86 1iiq s LYS 55 Cb -0.09 -3.33 -0.05 0.00 -1.51 0.00 0.00 37.83 32.85 1iiq s LYS 55 CO -0.00 0.44 0.05 0.14 -0.36 0.00 0.00 175.35 175.62 1iiq s VAL 56 N -0.25 0.68 -0.18 4.02 -7.23 -0.15 -4.47 120.40 112.83 1iiq s VAL 56 Ca 0.23 -2.00 -0.07 0.00 -1.81 0.00 0.00 61.98 58.33 1iiq s VAL 56 Cb -0.15 -2.44 -0.04 0.00 0.56 0.00 0.00 36.38 34.31 1iiq s VAL 56 CO 0.10 -0.20 0.06 -0.13 -0.31 0.00 0.00 175.10 174.63 1iiq s ARG 57 N -3.97 3.95 -0.27 4.82 0.52 0.15 -1.61 118.95 122.53 1iiq s ARG 57 Ca 0.32 -0.34 -0.11 0.00 -0.52 0.00 0.00 55.73 55.09 1iiq s ARG 57 Cb 0.07 -3.20 -0.05 0.00 0.52 0.00 0.00 34.95 32.29 1iiq s ARG 57 CO 0.10 0.30 0.18 -1.14 0.02 0.00 0.00 175.30 174.76 1iiq s GLN 58 N 0.30 3.95 -0.09 3.54 0.74 0.43 -0.99 119.66 127.54 1iiq s GLN 58 Ca 0.04 -0.32 0.01 0.00 0.05 0.00 0.00 55.36 55.14 1iiq s GLN 58 Cb -0.12 -3.63 -0.02 0.00 1.10 0.00 0.00 33.01 30.34 1iiq s GLN 58 CO 0.00 -0.15 -0.13 0.71 -0.55 0.00 0.00 175.29 175.18 1iiq s TYR 59 N 1.66 2.78 0.34 1.67 1.51 -0.52 -2.17 117.35 122.61 1iiq s TYR 59 Ca 0.07 -0.37 0.08 0.00 -1.01 0.00 0.00 57.07 55.84 1iiq s TYR 59 Cb -0.16 -1.74 -0.03 0.00 -0.11 0.00 0.00 41.96 39.92 1iiq s TYR 59 CO 0.10 0.01 0.27 -0.51 -1.11 0.00 0.00 175.55 174.30 1iiq s ASP 60 N -0.21 5.18 -1.42 2.29 1.01 -1.26 -0.47 116.67 121.80 1iiq s ASP 60 Ca 0.01 -0.54 -0.06 0.00 0.71 0.00 0.00 52.55 52.66 1iiq s ASP 60 Cb -0.13 -0.93 0.04 0.00 1.01 0.00 0.00 42.92 42.91 1iiq s ASP 60 CO 0.03 -0.35 0.79 0.00 0.21 0.00 0.00 175.17 175.85 1iiq n GLN 61 N -1.34 -4.96 -3.67 8.23 1.13 -1.20 -4.91 117.38 110.66 1iiq n GLN 61 Ca -0.02 0.58 -0.36 0.00 -1.94 0.00 0.00 57.00 55.26 1iiq n GLN 61 Cb 0.60 -5.24 -0.07 0.00 0.11 0.00 0.00 30.24 25.64 1iiq n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1iiq s ILE 62 N -3.54 5.35 -0.01 5.09 -1.09 -0.14 -4.81 121.20 122.05 1iiq s ILE 62 Ca 0.29 0.41 -0.22 0.00 -2.23 0.00 0.00 60.65 58.90 1iiq s ILE 62 Cb -0.15 -3.54 -0.05 0.00 -1.58 0.00 0.00 42.46 37.14 1iiq s ILE 62 CO 0.83 0.48 0.66 -0.76 -1.23 0.00 0.00 174.94 174.93 1iiq s LEU 63 N -0.13 4.39 0.02 2.97 1.43 -1.26 -1.60 118.68 124.49 1iiq s LEU 63 Ca 0.15 1.22 -0.00 0.00 -1.03 0.00 0.00 54.13 54.47 1iiq s LEU 63 Cb -0.13 -3.03 -0.02 0.00 0.03 0.00 0.00 46.19 43.04 1iiq s LEU 63 CO 0.04 0.01 -0.02 -0.51 0.23 0.00 0.00 176.35 176.10 1iiq s ILE 64 N 0.16 0.10 -0.10 -0.59 2.07 -0.32 -4.43 121.20 118.09 1iiq s ILE 64 Ca 0.34 -0.85 0.02 0.00 -1.41 0.00 0.00 60.65 58.76 1iiq s ILE 64 Cb -0.18 -0.25 0.01 0.00 0.13 0.00 0.00 42.46 42.17 1iiq s ILE 64 CO 0.19 -0.46 -0.17 -0.70 -1.91 0.00 0.00 174.94 171.88 1iiq s GLU 65 N -1.36 2.36 -0.21 3.50 2.12 -0.25 -0.24 118.70 124.61 1iiq s GLU 65 Ca -0.15 -0.62 0.01 0.00 0.36 0.00 0.00 54.97 54.57 1iiq s GLU 65 Cb -0.09 -1.94 0.05 0.00 0.26 0.00 0.00 34.13 32.40 1iiq s GLU 65 CO -0.01 -0.01 -0.10 0.42 -0.54 0.00 0.00 175.26 175.03 1iiq s ILE 66 N 0.82 1.71 -1.43 -3.70 1.01 -0.03 -0.45 121.20 119.13 1iiq s ILE 66 Ca -0.10 -1.14 -0.06 0.00 0.00 0.00 0.00 60.65 59.35 1iiq s ILE 66 Cb -0.16 -1.82 0.04 0.00 0.01 0.00 0.00 42.46 40.54 1iiq s ILE 66 CO 0.01 0.10 0.78 0.00 0.00 0.00 0.00 174.94 175.83 1iiq n GLY 68 N -1.67 1.91 3.59 0.00 0.00 -1.26 -4.99 105.19 102.77 1iiq n GLY 68 Ca -0.15 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.49 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 -3.28 3.23 0.18 1.61 4.02 -0.17 -5.06 115.29 115.82 1iiq s HIS 69 Ca 0.00 0.19 -0.26 0.00 1.02 0.00 0.00 55.06 56.01 1iiq s HIS 69 Cb 0.00 -2.45 -0.08 0.00 -1.02 0.00 0.00 32.58 29.03 1iiq s HIS 69 CO 0.00 -0.20 0.80 0.15 1.02 0.00 0.00 174.74 176.51 1iiq s LYS 70 N 1.86 4.60 0.06 1.40 1.02 -1.26 -0.85 119.74 126.56 1iiq s LYS 70 Ca 0.09 1.19 -0.04 0.00 0.02 0.00 0.00 55.97 57.24 1iiq s LYS 70 Cb -0.16 -3.24 -0.03 0.00 -0.52 0.00 0.00 37.83 33.88 1iiq s LYS 70 CO 0.11 0.55 0.04 0.00 -0.92 0.00 0.00 175.35 175.13 1iiq s ALA 71 N -1.18 0.26 -0.03 5.17 0.00 0.66 -4.84 121.76 121.81 1iiq s ALA 71 Ca 0.37 -1.01 0.04 0.00 0.00 0.00 0.00 51.96 51.36 1iiq s ALA 71 Cb -0.23 0.34 -0.00 0.00 0.00 0.00 0.00 23.12 23.22 1iiq s ALA 71 CO 0.27 -0.41 -0.15 -1.50 0.00 0.00 0.00 175.76 173.97 1iiq s ILE 72 N -3.87 1.21 -0.30 0.00 1.10 -1.26 -1.18 121.20 116.90 1iiq s ILE 72 Ca 0.06 -0.61 0.00 0.00 -0.51 0.00 0.00 60.65 59.59 1iiq s ILE 72 Cb 0.07 -1.03 0.00 0.00 0.15 0.00 0.00 42.46 41.65 1iiq s ILE 72 CO -0.10 0.35 0.00 0.61 -2.11 0.00 0.00 174.94 173.69 1iiq n GLY 73 N 3.04 -1.20 3.74 1.50 0.00 -0.63 -4.92 105.19 106.73 1iiq n GLY 73 Ca -0.17 -1.01 -0.40 0.00 0.00 0.00 0.00 46.02 44.44 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 -2.11 4.25 -0.08 2.61 2.01 -1.26 -0.97 115.64 120.09 1iiq s THR 74 Ca 0.00 2.04 0.01 0.00 0.31 0.00 0.00 61.69 64.06 1iiq s THR 74 Cb 0.00 -4.31 0.02 0.00 0.01 0.00 0.00 72.50 68.22 1iiq s THR 74 CO 0.00 0.44 -0.10 -0.69 -0.69 0.00 0.00 174.62 173.58 1iiq s VAL 75 N -0.77 1.07 -0.09 3.82 1.01 0.38 -4.51 120.40 121.31 1iiq s VAL 75 Ca 0.42 -0.40 -0.09 0.00 0.00 0.00 0.00 61.98 61.91 1iiq s VAL 75 Cb -0.25 -1.02 -0.05 0.00 0.00 0.00 0.00 36.38 35.07 1iiq s VAL 75 CO 0.31 0.35 0.22 -0.76 0.00 0.00 0.00 175.10 175.22 1iiq s LEU 76 N 1.00 4.41 -0.09 3.92 1.43 -0.21 -1.44 118.68 127.69 1iiq s LEU 76 Ca -0.08 0.61 0.03 0.00 -1.03 0.00 0.00 54.13 53.66 1iiq s LEU 76 Cb -0.15 -2.23 0.01 0.00 0.03 0.00 0.00 46.19 43.85 1iiq s LEU 76 CO -0.00 0.38 -0.19 -0.69 0.23 0.00 0.00 176.35 176.07 1iiq s VAL 77 N -0.99 1.69 -0.00 -1.59 1.01 -0.16 -0.43 120.40 119.92 1iiq s VAL 77 Ca 0.17 -0.79 -0.03 0.00 0.00 0.00 0.00 61.98 61.33 1iiq s VAL 77 Cb -0.13 -1.49 0.01 0.00 0.00 0.00 0.00 36.38 34.77 1iiq s VAL 77 CO 0.07 0.48 0.16 0.61 0.00 0.00 0.00 175.10 176.41 1iiq n GLY 78 N 3.77 0.60 2.36 4.51 0.00 -0.84 -0.67 105.19 114.92 1iiq n GLY 78 Ca -0.20 -0.86 -0.20 0.00 0.00 0.00 0.00 46.02 44.76 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 -0.11 2.13 -3.12 1.61 -0.04 -1.26 -3.10 135.00 131.10 1iiq n PRO 79 Ca 0.01 -1.30 -0.38 0.00 -0.04 0.00 0.00 63.50 61.79 1iiq n PRO 79 Cb 0.07 -2.27 -0.06 0.00 -0.04 0.00 0.00 33.50 31.20 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 2.41 4.56 0.07 0.52 -1.32 -1.26 -4.96 115.64 115.67 1iiq s THR 80 Ca 0.49 1.38 0.31 0.00 -1.21 0.00 0.00 61.69 62.66 1iiq s THR 80 Cb 0.17 -3.96 0.36 0.00 -1.51 0.00 0.00 72.50 67.56 1iiq s THR 80 CO -0.03 0.41 1.93 1.55 -2.21 0.00 0.00 174.62 176.27 1iiq h PRO 81 N 4.03 0.00 -3.71 7.08 0.13 -1.98 -3.43 132.00 134.12 1iiq h PRO 81 Ca -0.48 0.00 -0.15 0.00 -0.87 0.00 0.00 66.00 64.50 1iiq h PRO 81 Cb 1.20 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 32.13 1iiq h PRO 81 CO 0.65 0.05 -0.55 0.14 -0.23 0.00 0.00 178.00 178.05 1iiq s VAL 82 N -3.64 0.10 0.05 1.56 -7.23 -1.26 -5.07 120.40 104.92 1iiq s VAL 82 Ca 0.01 -0.86 -0.30 0.00 -1.81 0.00 0.00 61.98 59.02 1iiq s VAL 82 Cb 0.09 -0.52 -0.05 0.00 0.56 0.00 0.00 36.38 36.46 1iiq s VAL 82 CO 0.57 -0.47 1.14 0.20 -0.31 0.00 0.00 175.10 176.23 1iiq s ASN 83 N -1.61 7.15 -0.09 4.85 0.01 -1.26 -4.65 114.94 119.35 1iiq s ASN 83 Ca -0.12 1.93 0.03 0.00 -0.71 0.00 0.00 52.86 53.99 1iiq s ASN 83 Cb -0.06 -2.58 0.01 0.00 0.41 0.00 0.00 41.25 39.02 1iiq s ASN 83 CO -0.01 -0.41 -0.18 -0.63 -1.51 0.00 0.00 177.10 174.35 1iiq s ILE 84 N 1.02 1.64 -0.37 0.60 1.01 0.74 -0.77 121.20 125.07 1iiq s ILE 84 Ca 0.57 -0.77 -0.13 0.00 0.00 0.00 0.00 60.65 60.32 1iiq s ILE 84 Cb -0.27 -1.44 0.01 0.00 0.01 0.00 0.00 42.46 40.76 1iiq s ILE 84 CO 0.29 0.47 0.24 -0.63 0.00 0.00 0.00 174.94 175.31 1iiq s ILE 85 N 0.52 5.06 0.70 2.92 -1.09 0.01 -1.20 121.20 128.12 1iiq s ILE 85 Ca -0.16 -0.51 0.01 0.00 -2.23 0.00 0.00 60.65 57.76 1iiq s ILE 85 Cb -0.17 -3.71 0.14 0.00 -1.58 0.00 0.00 42.46 37.14 1iiq s ILE 85 CO 0.06 -0.14 0.96 0.61 -1.23 0.00 0.00 174.94 175.19 1iiq n GLY 86 N 5.09 0.84 0.37 6.18 0.00 -1.13 -1.39 105.19 115.14 1iiq n GLY 86 Ca -0.12 -2.06 0.19 0.00 0.00 0.00 0.00 46.02 44.03 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 0.00 1.61 3.08 -0.72 -1.38 114.38 116.97 1iiq h ARG 87 Ca -0.32 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 59.73 1iiq h ARG 87 Cb 1.21 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.25 1iiq h ARG 87 CO 0.35 0.00 -0.04 -2.95 -1.07 0.00 0.00 179.97 176.27 1iiq h ASN 88 N 0.00 0.00 0.00 7.04 -1.07 -1.79 -2.22 115.58 117.55 1iiq h ASN 88 Ca 0.22 0.00 -0.20 0.00 0.07 0.00 0.00 56.30 56.39 1iiq h ASN 88 Cb 0.88 0.00 -0.04 0.00 -2.07 0.00 0.00 38.32 37.09 1iiq h ASN 88 CO -0.00 0.04 -1.83 0.18 0.07 0.00 0.00 177.43 175.89 1iiq n LEU 89 N -3.99 0.00 -0.09 6.14 4.77 -0.80 -4.42 117.00 118.61 1iiq n LEU 89 Ca -0.03 0.00 0.03 0.00 -0.03 0.00 0.00 56.01 55.98 1iiq n LEU 89 Cb 0.12 0.27 0.35 0.00 -2.33 0.00 0.00 43.42 41.83 1iiq n LEU 89 CO 0.30 0.27 1.19 -0.07 -1.33 0.00 0.00 177.39 177.75 1iiq h LEU 90 N 0.00 0.63 -0.67 2.23 3.38 -1.08 -1.85 115.31 117.95 1iiq h LEU 90 Ca -0.29 -0.02 -0.08 0.00 0.09 0.00 0.00 57.88 57.58 1iiq h LEU 90 Cb 1.61 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 42.18 1iiq h LEU 90 CO 0.02 0.45 0.11 0.71 0.09 0.00 0.00 178.44 179.82 1iiq h THR 91 N 0.74 1.26 -0.06 0.22 1.35 -1.63 -1.32 112.91 113.47 1iiq h THR 91 Ca 0.20 -1.04 -0.03 0.00 -0.55 0.00 0.00 66.41 64.99 1iiq h THR 91 Cb -0.08 0.63 -0.01 0.00 -1.73 0.00 0.00 68.15 66.96 1iiq h THR 91 CO -0.04 0.39 -0.11 1.56 -0.25 0.00 0.00 175.52 177.07 1iiq h GLN 92 N 1.04 0.09 -0.30 4.72 1.08 -1.55 -1.06 115.11 119.13 1iiq h GLN 92 Ca 0.21 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 57.39 1iiq h GLN 92 Cb 0.44 -0.02 0.00 0.00 -0.05 0.00 0.00 27.48 27.85 1iiq h GLN 92 CO 0.01 0.21 0.00 0.44 -0.95 0.00 0.00 178.83 178.54 1iiq n ILE 93 N -4.36 0.40 -1.70 2.54 -5.35 -1.11 -4.93 119.36 104.85 1iiq n ILE 93 Ca -0.02 -0.51 -0.06 0.00 -0.27 0.00 0.00 62.75 61.90 1iiq n ILE 93 Cb 0.21 0.47 -0.01 0.00 -1.74 0.00 0.00 39.64 38.57 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 1.23 0.43 3.72 3.28 0.00 -0.40 -5.01 105.19 108.44 1iiq n GLY 94 Ca 0.16 -0.72 -0.42 0.00 0.00 0.00 0.00 46.02 45.05 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 0.76 0.77 -0.12 0.00 -4.23 -1.26 -4.65 115.64 106.91 1iiq s THR 96 Ca 0.53 -1.97 -0.09 0.00 -1.18 0.00 0.00 61.69 58.98 1iiq s THR 96 Cb -0.25 -1.83 -0.04 0.00 1.34 0.00 0.00 72.50 71.72 1iiq s THR 96 CO 0.29 -0.74 0.19 -0.22 -0.54 0.00 0.00 174.62 173.60 1iiq s LEU 97 N -3.10 4.37 -0.02 4.79 2.96 -1.26 -5.09 118.68 121.33 1iiq s LEU 97 Ca 0.16 0.52 -0.01 0.00 -0.22 0.00 0.00 54.13 54.58 1iiq s LEU 97 Cb 0.05 -2.18 0.01 0.00 0.50 0.00 0.00 46.19 44.57 1iiq s LEU 97 CO -0.01 0.34 0.04 0.20 -1.32 0.00 0.00 176.35 175.59 1iiq s ASN 98 N -0.72 -0.02 0.00 3.68 -0.87 -1.26 -5.30 114.94 110.45 1iiq s ASN 98 Ca 0.15 0.07 0.00 0.00 -1.57 0.00 0.00 52.86 51.52 1iiq s ASN 98 Cb -0.13 0.05 0.00 0.00 -0.02 0.00 0.00 41.25 41.15 1iiq s ASN 98 CO 0.05 -0.04 0.00 2.22 -2.57 0.00 0.00 177.10 176.76