#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1d4i s GLN 2 N 0.00 3.06 -0.23 0.54 0.74 -1.26 -5.10 119.66 117.41 1d4i s GLN 2 Ca 0.00 -0.80 -0.06 0.00 0.05 0.00 0.00 55.36 54.55 1d4i s GLN 2 Cb 0.00 -2.64 -0.03 0.00 1.10 0.00 0.00 33.01 31.45 1d4i s GLN 2 CO 0.00 -0.20 0.04 0.42 -0.55 0.00 0.00 175.29 175.00 1d4i s ILE 3 N 1.30 4.20 0.67 -2.34 1.01 -1.26 -5.10 121.20 119.68 1d4i s ILE 3 Ca 0.05 -0.22 -0.10 0.00 0.00 0.00 0.00 60.65 60.38 1d4i s ILE 3 Cb -0.13 -2.93 0.01 0.00 0.01 0.00 0.00 42.46 39.41 1d4i s ILE 3 CO -0.11 0.38 1.04 0.42 0.00 0.00 0.00 174.94 176.67 1d4i s THR 4 N 1.28 3.62 -0.21 2.92 -4.23 -1.26 -5.01 115.64 112.76 1d4i s THR 4 Ca 0.04 0.38 0.15 0.00 -1.18 0.00 0.00 61.69 61.08 1d4i s THR 4 Cb -0.15 -3.50 0.53 0.00 1.34 0.00 0.00 72.50 70.73 1d4i s THR 4 CO 0.02 -0.62 1.44 0.18 -0.54 0.00 0.00 174.62 175.11 1d4i n LEU 5 N -2.87 4.01 0.07 4.79 4.77 -1.26 -4.54 117.00 121.98 1d4i n LEU 5 Ca 0.06 -3.17 0.02 0.00 -0.03 0.00 0.00 56.01 52.88 1d4i n LEU 5 Cb 0.57 -0.57 0.37 0.00 -2.33 0.00 0.00 43.42 41.46 1d4i n LEU 5 CO 0.56 0.79 0.93 -0.50 -1.33 0.00 0.00 177.39 177.84 1d4i h TRP 6 N 1.64 0.36 -2.33 -1.77 4.06 -2.06 -3.43 115.95 112.42 1d4i h TRP 6 Ca 0.06 -0.03 -0.54 0.00 2.06 0.00 0.00 58.89 60.43 1d4i h TRP 6 Cb 1.53 -0.11 -0.14 0.00 -1.00 0.00 0.00 29.16 29.44 1d4i h TRP 6 CO 0.62 0.41 -0.63 -0.65 -3.56 0.00 0.00 178.44 174.63 1d4i s GLN 7 N -4.88 1.73 0.28 0.49 -1.52 -1.26 -5.10 119.66 109.40 1d4i s GLN 7 Ca -0.06 -1.94 -0.30 0.00 -1.95 0.00 0.00 55.36 51.11 1d4i s GLN 7 Cb 0.16 -1.28 -0.11 0.00 -0.22 0.00 0.00 33.01 31.55 1d4i s GLN 7 CO 0.74 -0.04 1.58 1.03 -0.25 0.00 0.00 175.29 178.35 1d4i s ARG 8 N -3.76 4.14 -1.30 2.91 0.52 -1.26 -4.86 118.95 115.34 1d4i s ARG 8 Ca 0.34 2.54 -0.18 0.00 -0.52 0.00 0.00 55.73 57.91 1d4i s ARG 8 Cb 0.07 -3.04 0.03 0.00 0.52 0.00 0.00 34.95 32.53 1d4i s ARG 8 CO 0.15 -0.61 1.92 -0.35 0.02 0.00 0.00 175.30 176.43 1d4i n PRO 9 N 2.31 2.80 -3.40 3.54 -0.04 -1.26 -4.95 135.00 134.00 1d4i n PRO 9 Ca 0.08 -2.89 -0.38 0.00 -0.04 0.00 0.00 63.50 60.28 1d4i n PRO 9 Cb 0.38 -3.42 -0.06 0.00 -0.04 0.00 0.00 33.50 30.35 1d4i n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1d4i s LEU 10 N 4.14 4.50 0.08 1.53 1.43 -1.26 -1.45 118.68 127.65 1d4i s LEU 10 Ca 0.54 1.09 -0.01 0.00 -1.03 0.00 0.00 54.13 54.72 1d4i s LEU 10 Cb 0.07 -2.72 -0.04 0.00 0.03 0.00 0.00 46.19 43.53 1d4i s LEU 10 CO 0.04 0.30 -0.00 0.68 0.23 0.00 0.00 176.35 177.59 1d4i s VAL 11 N -1.07 0.22 -0.04 -1.59 -7.23 0.76 -4.94 120.40 106.50 1d4i s VAL 11 Ca 0.26 -1.85 -0.21 0.00 -1.81 0.00 0.00 61.98 58.37 1d4i s VAL 11 Cb -0.18 -1.71 -0.05 0.00 0.56 0.00 0.00 36.38 35.00 1d4i s VAL 11 CO 0.16 -0.81 0.59 -0.89 -0.31 0.00 0.00 175.10 173.84 1d4i s THR 12 N -3.94 5.00 0.20 5.32 2.01 -1.26 -0.48 115.64 122.49 1d4i s THR 12 Ca 0.13 1.22 0.09 0.00 0.31 0.00 0.00 61.69 63.44 1d4i s THR 12 Cb 0.08 -3.93 -0.04 0.00 0.01 0.00 0.00 72.50 68.62 1d4i s THR 12 CO -0.06 0.36 -0.19 0.27 -0.69 0.00 0.00 174.62 174.32 1d4i s ILE 13 N 0.19 1.99 -0.15 1.82 -4.36 0.68 -2.88 121.20 118.48 1d4i s ILE 13 Ca 0.31 -2.08 0.01 0.00 -0.26 0.00 0.00 60.65 58.63 1d4i s ILE 13 Cb -0.17 -2.00 0.02 0.00 1.25 0.00 0.00 42.46 41.56 1d4i s ILE 13 CO 0.16 -0.36 -0.15 -0.75 0.24 0.00 0.00 174.94 174.07 1d4i s LYS 14 N -3.08 2.40 -0.07 0.37 2.20 0.16 -1.20 119.74 120.53 1d4i s LYS 14 Ca 0.20 -0.60 -0.03 0.00 -0.36 0.00 0.00 55.97 55.18 1d4i s LYS 14 Cb -0.05 -2.16 0.04 0.00 -1.51 0.00 0.00 37.83 34.15 1d4i s LYS 14 CO 0.08 -0.22 0.15 -1.50 -0.36 0.00 0.00 175.35 173.50 1d4i s ILE 15 N 1.42 -0.05 -1.56 5.43 2.07 -0.45 -1.20 121.20 126.86 1d4i s ILE 15 Ca 0.04 0.18 -0.03 0.00 -1.41 0.00 0.00 60.65 59.43 1d4i s ILE 15 Cb -0.13 -0.24 0.01 0.00 0.13 0.00 0.00 42.46 42.23 1d4i s ILE 15 CO -0.10 0.07 0.29 0.61 -1.91 0.00 0.00 174.94 173.90 1d4i n GLY 16 N 4.19 -0.51 2.20 1.50 0.00 -1.26 -1.21 105.19 110.10 1d4i n GLY 16 Ca -0.26 0.06 -0.03 0.00 0.00 0.00 0.00 46.02 45.79 1d4i n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1d4i n GLY 17 N -1.21 0.64 3.28 -0.02 0.00 -1.26 -5.02 105.19 101.59 1d4i n GLY 17 Ca -0.16 -0.50 -0.29 0.00 0.00 0.00 0.00 46.02 45.07 1d4i n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1d4i s GLN 18 N -1.71 1.92 -0.12 1.61 -0.21 -0.35 -5.12 119.66 115.67 1d4i s GLN 18 Ca 0.00 -0.88 -0.15 0.00 0.02 0.00 0.00 55.36 54.35 1d4i s GLN 18 Cb 0.00 -1.88 -0.05 0.00 1.00 0.00 0.00 33.01 32.09 1d4i s GLN 18 CO 0.00 0.51 0.37 -0.51 -2.12 0.00 0.00 175.29 173.54 1d4i s LEU 19 N -0.64 4.29 0.07 2.90 1.43 -1.26 -1.35 118.68 124.13 1d4i s LEU 19 Ca 0.09 0.68 -0.03 0.00 -1.03 0.00 0.00 54.13 53.84 1d4i s LEU 19 Cb -0.09 -2.50 -0.03 0.00 0.03 0.00 0.00 46.19 43.59 1d4i s LEU 19 CO -0.01 0.11 0.05 -0.54 0.23 0.00 0.00 176.35 176.19 1d4i s LYS 20 N 0.26 0.72 -0.17 1.70 1.02 -0.34 -4.98 119.74 117.95 1d4i s LYS 20 Ca 0.21 -1.16 -0.08 0.00 0.02 0.00 0.00 55.97 54.95 1d4i s LYS 20 Cb -0.14 0.26 -0.05 0.00 -0.52 0.00 0.00 37.83 37.38 1d4i s LYS 20 CO 0.07 -0.18 0.12 -2.00 -0.92 0.00 0.00 175.35 172.45 1d4i s GLU 21 N -3.92 3.87 0.04 1.68 2.12 -1.26 -0.23 118.70 121.00 1d4i s GLU 21 Ca 0.08 -0.20 -0.01 0.00 0.36 0.00 0.00 54.97 55.20 1d4i s GLU 21 Cb 0.07 -3.30 -0.04 0.00 0.26 0.00 0.00 34.13 31.12 1d4i s GLU 21 CO -0.09 0.48 -0.03 0.00 -0.54 0.00 0.00 175.26 175.08 1d4i s ALA 22 N -0.17 0.44 -0.17 6.30 0.00 0.37 -4.44 121.76 124.09 1d4i s ALA 22 Ca 0.10 -1.10 -0.11 0.00 0.00 0.00 0.00 51.96 50.85 1d4i s ALA 22 Cb -0.11 0.25 -0.05 0.00 0.00 0.00 0.00 23.12 23.21 1d4i s ALA 22 CO 0.00 -0.33 0.20 -1.17 0.00 0.00 0.00 175.76 174.47 1d4i s LEU 23 N -2.66 4.25 -0.53 0.00 2.96 0.04 -0.17 118.68 122.56 1d4i s LEU 23 Ca 0.03 0.38 -0.28 0.00 -0.22 0.00 0.00 54.13 54.04 1d4i s LEU 23 Cb 0.05 -2.21 0.03 0.00 0.50 0.00 0.00 46.19 44.56 1d4i s LEU 23 CO -0.08 0.17 1.12 -0.76 -1.32 0.00 0.00 176.35 175.47 1d4i s LEU 24 N 0.25 3.65 -0.35 -0.68 1.43 -0.53 -0.39 118.68 122.06 1d4i s LEU 24 Ca 0.12 0.18 0.01 0.00 -1.03 0.00 0.00 54.13 53.41 1d4i s LEU 24 Cb -0.12 -3.27 0.09 0.00 0.03 0.00 0.00 46.19 42.92 1d4i s LEU 24 CO 0.01 -1.32 0.08 -0.62 0.23 0.00 0.00 176.35 174.72 1d4i s ASP 25 N 2.69 4.92 0.28 2.29 -1.08 -0.38 -4.79 116.67 120.59 1d4i s ASP 25 Ca 0.43 -1.89 0.25 0.00 -0.52 0.00 0.00 52.55 50.82 1d4i s ASP 25 Cb -0.08 -1.70 0.97 0.00 -1.46 0.00 0.00 42.92 40.65 1d4i s ASP 25 CO 0.27 -0.40 1.75 0.71 0.52 0.00 0.00 175.17 178.02 1d4i h THR 26 N 6.52 0.00 -0.00 1.71 1.35 -1.93 -2.67 112.91 117.88 1d4i h THR 26 Ca -0.11 -0.32 0.00 0.00 -0.55 0.00 0.00 66.41 65.43 1d4i h THR 26 Cb 1.04 1.13 0.00 0.00 -1.73 0.00 0.00 68.15 68.59 1d4i h THR 26 CO 0.58 0.00 -0.26 0.61 -0.25 0.00 0.00 175.52 176.20 1d4i n GLY 27 N 0.28 -1.02 3.64 5.82 0.00 -1.26 -4.80 105.19 107.85 1d4i n GLY 27 Ca 0.03 -0.31 -0.38 0.00 0.00 0.00 0.00 46.02 45.36 1d4i n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1d4i s ALA 28 N -2.71 3.58 0.16 4.61 0.00 -1.01 -4.97 121.76 121.41 1d4i s ALA 28 Ca 0.20 -0.83 -0.11 0.00 0.00 0.00 0.00 51.96 51.22 1d4i s ALA 28 Cb 0.19 -2.49 0.03 0.00 0.00 0.00 0.00 23.12 20.85 1d4i s ALA 28 CO 0.56 -0.36 1.61 -0.44 0.00 0.00 0.00 175.76 177.13 1d4i h ASP 29 N 7.75 0.96 -0.84 0.00 3.32 -1.87 0.25 116.42 126.00 1d4i h ASP 29 Ca -0.36 -0.32 -0.66 0.00 0.02 0.00 0.00 57.03 55.71 1d4i h ASP 29 Cb 1.17 -0.26 -0.13 0.00 0.22 0.00 0.00 39.33 40.33 1d4i h ASP 29 CO 0.65 1.05 -0.51 -1.81 -1.72 0.00 0.00 179.24 176.90 1d4i s ASP 30 N -6.50 3.89 -0.19 6.45 1.01 -1.26 -2.62 116.67 117.46 1d4i s ASP 30 Ca -0.12 -1.69 -0.07 0.00 0.71 0.00 0.00 52.55 51.38 1d4i s ASP 30 Cb 0.12 0.61 -0.04 0.00 1.01 0.00 0.00 42.92 44.62 1d4i s ASP 30 CO 0.84 -0.91 0.04 -0.89 0.21 0.00 0.00 175.17 174.47 1d4i s THR 31 N -2.95 4.56 -0.05 -1.27 2.01 -1.26 -3.21 115.64 113.46 1d4i s THR 31 Ca 0.07 -0.11 0.01 0.00 0.31 0.00 0.00 61.69 61.97 1d4i s THR 31 Cb 0.01 -3.05 0.02 0.00 0.01 0.00 0.00 72.50 69.48 1d4i s THR 31 CO 0.04 0.45 -0.06 0.54 -0.69 0.00 0.00 174.62 174.90 1d4i s VAL 32 N 0.54 0.67 0.20 3.82 0.11 -0.72 -0.35 120.40 124.67 1d4i s VAL 32 Ca 0.02 -0.20 0.10 0.00 -2.93 0.00 0.00 61.98 58.97 1d4i s VAL 32 Cb -0.13 -0.67 -0.04 0.00 -1.53 0.00 0.00 36.38 34.01 1d4i s VAL 32 CO 0.01 0.25 -0.13 -0.76 -3.33 0.00 0.00 175.10 171.15 1d4i s LEU 33 N 0.87 2.82 0.87 2.54 1.43 0.53 -0.64 118.68 127.10 1d4i s LEU 33 Ca -0.12 -0.70 -0.11 0.00 -1.03 0.00 0.00 54.13 52.17 1d4i s LEU 33 Cb -0.15 -1.49 0.12 0.00 0.03 0.00 0.00 46.19 44.70 1d4i s LEU 33 CO 0.01 0.09 1.16 -1.83 0.23 0.00 0.00 176.35 176.01 1d4i s GLU 34 N -2.94 1.34 -0.06 1.70 -1.05 -1.26 -1.70 118.70 114.73 1d4i s GLU 34 Ca 0.25 1.56 -0.40 0.00 -0.15 0.00 0.00 54.97 56.23 1d4i s GLU 34 Cb -0.08 -1.76 -0.19 0.00 -0.44 0.00 0.00 34.13 31.66 1d4i s GLU 34 CO 0.14 -2.40 1.23 0.39 0.95 0.00 0.00 175.26 175.58 1d4i n GLU 35 N -3.88 0.30 -3.64 -4.83 -0.58 -1.18 -4.58 120.64 102.24 1d4i n GLU 35 Ca 0.12 0.11 -0.06 0.00 -0.42 0.00 0.00 57.16 56.91 1d4i n GLU 35 Cb 0.52 -1.65 -0.02 0.00 -0.57 0.00 0.00 31.44 29.72 1d4i n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1d4i s MET 36 N 0.68 1.09 -0.12 3.49 0.23 -1.26 -5.03 119.30 118.38 1d4i s MET 36 Ca 0.92 -0.53 -0.14 0.00 -1.03 0.00 0.00 55.69 54.91 1d4i s MET 36 Cb -1.22 0.42 -0.05 0.00 -1.53 0.00 0.00 34.83 32.45 1d4i s MET 36 CO 0.59 -0.49 0.32 0.45 -2.03 0.00 0.00 175.02 173.86 1d4i s SER 37 N -2.76 6.53 0.05 -1.18 0.15 -1.26 -5.04 113.70 110.20 1d4i s SER 37 Ca 0.09 0.63 0.04 0.00 0.70 0.00 0.00 55.95 57.40 1d4i s SER 37 Cb -0.01 -2.20 -0.03 0.00 -1.71 0.00 0.00 66.02 62.07 1d4i s SER 37 CO -0.03 0.16 -0.11 -0.76 1.20 0.00 0.00 173.24 173.71 1d4i s LEU 38 N 0.03 2.25 0.69 3.45 1.43 -1.26 -5.04 118.68 120.23 1d4i s LEU 38 Ca 0.19 -0.55 -0.12 0.00 -1.03 0.00 0.00 54.13 52.62 1d4i s LEU 38 Cb -0.14 -0.35 0.01 0.00 0.03 0.00 0.00 46.19 45.74 1d4i s LEU 38 CO 0.06 -0.12 1.07 -2.84 0.23 0.00 0.00 176.35 174.76 1d4i s PRO 39 N -1.55 2.84 0.00 1.29 0.02 -1.26 -4.94 135.00 131.40 1d4i s PRO 39 Ca -0.05 1.09 0.00 0.00 0.02 0.00 0.00 61.00 62.05 1d4i s PRO 39 Cb -0.10 -1.97 0.00 0.00 0.02 0.00 0.00 34.50 32.45 1d4i s PRO 39 CO 0.01 -1.18 0.00 0.41 -0.33 0.00 0.00 177.00 175.91 1d4i n GLY 40 N -1.50 -0.44 3.88 0.52 0.00 -1.26 -4.97 105.19 101.42 1d4i n GLY 40 Ca 0.08 -1.78 -0.30 0.00 0.00 0.00 0.00 46.02 44.03 1d4i n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1d4i s ARG 41 N -1.48 3.48 0.08 1.61 3.00 -1.26 -5.09 118.95 119.28 1d4i s ARG 41 Ca 0.00 0.52 0.00 0.00 0.00 0.00 0.00 55.73 56.26 1d4i s ARG 41 Cb 0.00 -2.17 -0.04 0.00 0.00 0.00 0.00 34.95 32.74 1d4i s ARG 41 CO 0.00 -0.52 -0.04 1.67 0.00 0.00 0.00 175.30 176.42 1d4i s TRP 42 N -3.06 0.73 0.05 -0.53 1.48 -1.26 -4.61 118.94 111.74 1d4i s TRP 42 Ca 0.53 -1.01 0.08 0.00 -1.06 0.00 0.00 56.10 54.64 1d4i s TRP 42 Cb -0.11 -0.46 -0.03 0.00 -1.16 0.00 0.00 33.47 31.71 1d4i s TRP 42 CO 0.51 -0.29 -0.23 0.15 -4.06 0.00 0.00 176.95 173.03 1d4i s LYS 43 N -3.89 1.52 0.46 3.25 1.02 -0.77 -4.88 119.74 116.44 1d4i s LYS 43 Ca 0.11 -1.04 -0.21 0.00 0.02 0.00 0.00 55.97 54.85 1d4i s LYS 43 Cb 0.07 -1.69 -0.10 0.00 -0.52 0.00 0.00 37.83 35.60 1d4i s LYS 43 CO -0.06 0.43 1.00 -1.25 -0.92 0.00 0.00 175.35 174.54 1d4i s PRO 44 N -1.30 4.00 0.04 -1.68 0.04 -1.26 0.01 135.00 134.84 1d4i s PRO 44 Ca 0.09 1.27 -0.18 0.00 0.04 0.00 0.00 61.00 62.22 1d4i s PRO 44 Cb -0.09 -2.15 0.03 0.00 0.04 0.00 0.00 34.50 32.33 1d4i s PRO 44 CO 0.02 -0.25 0.40 0.21 0.04 0.00 0.00 177.00 177.43 1d4i s LYS 45 N -3.17 0.89 -0.13 4.56 2.20 -0.67 -4.86 119.74 118.56 1d4i s LYS 45 Ca 0.65 -0.34 0.01 0.00 -0.36 0.00 0.00 55.97 55.92 1d4i s LYS 45 Cb -0.13 0.40 -0.00 0.00 -1.51 0.00 0.00 37.83 36.58 1d4i s LYS 45 CO 0.17 -0.30 -0.17 1.41 -0.36 0.00 0.00 175.35 176.10 1d4i s MET 46 N -2.35 3.21 -0.01 4.03 -2.45 -1.26 -0.87 119.30 119.61 1d4i s MET 46 Ca -0.06 -0.77 0.08 0.00 -1.25 0.00 0.00 55.69 53.68 1d4i s MET 46 Cb -0.01 -2.53 -0.02 0.00 1.25 0.00 0.00 34.83 33.52 1d4i s MET 46 CO -0.02 0.12 -0.24 0.96 1.05 0.00 0.00 175.02 176.90 1d4i s ILE 47 N 0.54 1.89 -0.02 10.11 -4.36 -0.76 -4.95 121.20 123.66 1d4i s ILE 47 Ca -0.11 -1.07 0.06 0.00 -0.26 0.00 0.00 60.65 59.27 1d4i s ILE 47 Cb -0.16 -1.58 -0.03 0.00 1.25 0.00 0.00 42.46 41.94 1d4i s ILE 47 CO 0.04 0.49 -0.20 -0.83 0.24 0.00 0.00 174.94 174.68 1d4i s GLY 48 N -0.69 1.44 0.00 6.27 0.00 -1.26 -1.31 107.32 111.77 1d4i s GLY 48 Ca 0.09 -1.09 0.00 0.00 0.00 0.00 0.00 44.72 43.73 1d4i s GLY 48 CO -0.00 -0.91 0.00 0.61 0.00 0.00 0.00 173.10 172.80 1d4i n GLY 49 N 2.18 5.08 3.72 0.20 0.00 -0.57 -4.98 105.19 110.82 1d4i n GLY 49 Ca -0.17 -1.04 -0.42 0.00 0.00 0.00 0.00 46.02 44.40 1d4i n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1d4i s ILE 50 N 0.60 3.78 0.00 -0.61 -1.09 -1.26 -2.81 121.20 119.81 1d4i s ILE 50 Ca 0.00 1.29 0.00 0.00 -2.23 0.00 0.00 60.65 59.71 1d4i s ILE 50 Cb 0.00 -3.83 0.00 0.00 -1.58 0.00 0.00 42.46 37.05 1d4i s ILE 50 CO 0.00 0.11 0.00 0.61 -1.23 0.00 0.00 174.94 174.43 1d4i n GLY 51 N 3.24 3.15 0.00 6.18 0.00 -1.26 -4.97 105.19 111.54 1d4i n GLY 51 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 1d4i n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1d4i n GLY 52 N -1.90 0.68 3.78 -0.02 0.00 -1.12 -5.09 105.19 101.53 1d4i n GLY 52 Ca 0.00 -2.16 -0.27 0.00 0.00 0.00 0.00 46.02 43.60 1d4i n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1d4i s PHE 53 N -0.98 3.12 0.07 1.61 0.40 -1.26 -1.52 117.98 119.43 1d4i s PHE 53 Ca 0.00 -0.02 0.04 0.00 -0.60 0.00 0.00 56.93 56.34 1d4i s PHE 53 Cb 0.00 -1.50 -0.03 0.00 0.51 0.00 0.00 43.02 42.00 1d4i s PHE 53 CO 0.00 0.52 -0.11 0.96 0.70 0.00 0.00 175.22 177.29 1d4i s ILE 54 N -1.72 0.88 -0.10 0.64 -4.36 -0.43 -4.96 121.20 111.15 1d4i s ILE 54 Ca 0.30 -1.31 -0.17 0.00 -0.26 0.00 0.00 60.65 59.21 1d4i s ILE 54 Cb -0.10 -0.99 -0.05 0.00 1.25 0.00 0.00 42.46 42.58 1d4i s ILE 54 CO 0.23 -0.36 0.45 -0.75 0.24 0.00 0.00 174.94 174.75 1d4i s LYS 55 N -1.95 4.27 0.25 0.37 2.20 -1.26 -1.82 119.74 121.80 1d4i s LYS 55 Ca -0.03 0.43 0.03 0.00 -0.36 0.00 0.00 55.97 56.03 1d4i s LYS 55 Cb -0.08 -3.40 -0.05 0.00 -1.51 0.00 0.00 37.83 32.79 1d4i s LYS 55 CO 0.01 0.26 0.04 0.14 -0.36 0.00 0.00 175.35 175.44 1d4i s VAL 56 N 0.28 0.90 -0.19 4.02 -7.23 -0.05 -4.46 120.40 113.67 1d4i s VAL 56 Ca 0.25 -2.01 -0.06 0.00 -1.81 0.00 0.00 61.98 58.34 1d4i s VAL 56 Cb -0.15 -2.49 -0.03 0.00 0.56 0.00 0.00 36.38 34.26 1d4i s VAL 56 CO 0.11 -0.19 0.04 -0.13 -0.31 0.00 0.00 175.10 174.62 1d4i s ARG 57 N -3.92 3.83 -0.26 4.82 0.52 0.81 -1.68 118.95 123.08 1d4i s ARG 57 Ca 0.32 -0.42 -0.14 0.00 -0.52 0.00 0.00 55.73 54.97 1d4i s ARG 57 Cb 0.07 -3.17 -0.04 0.00 0.52 0.00 0.00 34.95 32.33 1d4i s ARG 57 CO 0.11 0.16 0.34 -1.14 0.02 0.00 0.00 175.30 174.79 1d4i s GLN 58 N 0.66 4.04 -0.09 3.54 0.74 0.10 -0.86 119.66 127.78 1d4i s GLN 58 Ca 0.02 0.01 0.02 0.00 0.05 0.00 0.00 55.36 55.45 1d4i s GLN 58 Cb -0.13 -3.63 -0.02 0.00 1.10 0.00 0.00 33.01 30.33 1d4i s GLN 58 CO 0.02 -0.20 -0.14 0.71 -0.55 0.00 0.00 175.29 175.14 1d4i s TYR 59 N 1.82 2.76 0.25 1.67 1.51 -0.43 -1.85 117.35 123.09 1d4i s TYR 59 Ca 0.14 -0.42 0.07 0.00 -1.01 0.00 0.00 57.07 55.85 1d4i s TYR 59 Cb -0.15 -1.75 -0.03 0.00 -0.11 0.00 0.00 41.96 39.91 1d4i s TYR 59 CO 0.09 -0.03 0.22 -0.51 -1.11 0.00 0.00 175.55 174.21 1d4i s ASP 60 N -0.14 5.60 -1.41 2.29 1.01 -1.26 -0.64 116.67 122.13 1d4i s ASP 60 Ca -0.01 -0.23 -0.07 0.00 0.71 0.00 0.00 52.55 52.96 1d4i s ASP 60 Cb -0.14 -1.44 0.04 0.00 1.01 0.00 0.00 42.92 42.40 1d4i s ASP 60 CO 0.03 -0.06 0.86 0.00 0.21 0.00 0.00 175.17 176.22 1d4i n GLN 61 N -1.21 -5.43 -3.51 8.23 1.13 -1.22 -4.93 117.38 110.43 1d4i n GLN 61 Ca -0.08 0.63 -0.38 0.00 -1.94 0.00 0.00 57.00 55.24 1d4i n GLN 61 Cb 0.58 -5.37 -0.06 0.00 0.11 0.00 0.00 30.24 25.49 1d4i n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1d4i s ILE 62 N -3.48 5.16 -0.10 5.09 -1.09 -0.39 -4.82 121.20 121.57 1d4i s ILE 62 Ca 0.33 0.74 -0.19 0.00 -2.23 0.00 0.00 60.65 59.30 1d4i s ILE 62 Cb -0.16 -3.68 -0.04 0.00 -1.58 0.00 0.00 42.46 36.99 1d4i s ILE 62 CO 0.81 0.50 0.50 -0.22 -1.23 0.00 0.00 174.94 175.30 1d4i s LEU 63 N -0.42 4.29 0.01 2.97 2.96 -1.26 -1.81 118.68 125.42 1d4i s LEU 63 Ca 0.22 0.87 0.02 0.00 -0.22 0.00 0.00 54.13 55.01 1d4i s LEU 63 Cb -0.15 -2.74 -0.01 0.00 0.50 0.00 0.00 46.19 43.79 1d4i s LEU 63 CO 0.10 0.00 -0.06 -0.63 -1.32 0.00 0.00 176.35 174.44 1d4i s ILE 64 N 0.56 0.43 -0.25 6.68 1.01 0.22 -4.50 121.20 125.35 1d4i s ILE 64 Ca 0.27 -0.52 -0.04 0.00 0.00 0.00 0.00 60.65 60.36 1d4i s ILE 64 Cb -0.16 -0.42 0.01 0.00 0.01 0.00 0.00 42.46 41.90 1d4i s ILE 64 CO 0.11 -0.07 -0.01 -0.70 0.00 0.00 0.00 174.94 174.27 1d4i s GLU 65 N -0.65 3.14 -0.30 2.79 2.12 -0.34 -0.43 118.70 125.02 1d4i s GLU 65 Ca -0.03 -0.79 -0.03 0.00 0.36 0.00 0.00 54.97 54.48 1d4i s GLU 65 Cb -0.05 -3.10 0.04 0.00 0.26 0.00 0.00 34.13 31.28 1d4i s GLU 65 CO -0.00 -0.32 0.03 0.42 -0.54 0.00 0.00 175.26 174.84 1d4i s ILE 66 N 1.44 3.27 -1.51 -3.70 1.01 0.59 -0.66 121.20 121.63 1d4i s ILE 66 Ca 0.03 -1.20 -0.13 0.00 0.00 0.00 0.00 60.65 59.35 1d4i s ILE 66 Cb -0.16 -2.82 0.09 0.00 0.01 0.00 0.00 42.46 39.58 1d4i s ILE 66 CO -0.02 -0.06 0.87 0.00 0.00 0.00 0.00 174.94 175.73 1d4i n GLY 68 N -1.58 1.43 3.66 0.00 0.00 -1.26 -5.03 105.19 102.41 1d4i n GLY 68 Ca 0.03 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.68 1d4i n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1d4i s HIS 69 N -2.73 3.32 0.18 1.61 4.02 0.05 -5.07 115.29 116.66 1d4i s HIS 69 Ca 0.00 0.25 -0.30 0.00 1.02 0.00 0.00 55.06 56.03 1d4i s HIS 69 Cb 0.00 -2.28 -0.07 0.00 -1.02 0.00 0.00 32.58 29.20 1d4i s HIS 69 CO 0.00 0.06 0.94 0.15 1.02 0.00 0.00 174.74 176.91 1d4i s LYS 70 N 1.08 4.77 -0.00 1.40 1.02 -1.26 -0.30 119.74 126.45 1d4i s LYS 70 Ca 0.08 1.45 -0.08 0.00 0.02 0.00 0.00 55.97 57.45 1d4i s LYS 70 Cb -0.14 -3.32 0.00 0.00 -0.52 0.00 0.00 37.83 33.85 1d4i s LYS 70 CO 0.05 0.38 0.15 0.00 -0.92 0.00 0.00 175.35 175.01 1d4i s ALA 71 N -0.64 -0.35 -0.03 5.17 0.00 0.42 -4.85 121.76 121.48 1d4i s ALA 71 Ca 0.43 -0.09 0.05 0.00 0.00 0.00 0.00 51.96 52.35 1d4i s ALA 71 Cb -0.25 0.10 -0.01 0.00 0.00 0.00 0.00 23.12 22.96 1d4i s ALA 71 CO 0.31 -0.21 -0.18 0.42 0.00 0.00 0.00 175.76 176.10 1d4i s ILE 72 N -1.33 1.42 -0.77 0.00 1.01 -1.26 -0.61 121.20 119.66 1d4i s ILE 72 Ca -0.14 -0.75 0.00 0.00 0.00 0.00 0.00 60.65 59.76 1d4i s ILE 72 Cb -0.07 -1.20 0.00 0.00 0.01 0.00 0.00 42.46 41.20 1d4i s ILE 72 CO 0.02 0.41 0.00 0.61 0.00 0.00 0.00 174.94 175.97 1d4i n GLY 73 N 2.84 -1.33 3.75 6.18 0.00 -0.75 -4.93 105.19 110.95 1d4i n GLY 73 Ca -0.16 -0.98 -0.40 0.00 0.00 0.00 0.00 46.02 44.47 1d4i n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1d4i s THR 74 N -2.39 3.85 -0.08 2.61 2.01 -1.26 -1.26 115.64 119.13 1d4i s THR 74 Ca 0.00 1.75 0.02 0.00 0.31 0.00 0.00 61.69 63.77 1d4i s THR 74 Cb 0.00 -4.12 0.01 0.00 0.01 0.00 0.00 72.50 68.41 1d4i s THR 74 CO 0.00 0.37 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.49 1d4i s VAL 75 N -0.79 1.19 -0.02 3.82 1.01 0.19 -4.48 120.40 121.33 1d4i s VAL 75 Ca 0.45 -0.50 -0.05 0.00 0.00 0.00 0.00 61.98 61.88 1d4i s VAL 75 Cb -0.29 -1.10 -0.04 0.00 0.00 0.00 0.00 36.38 34.95 1d4i s VAL 75 CO 0.36 0.37 0.21 -0.76 0.00 0.00 0.00 175.10 175.28 1d4i s LEU 76 N 0.79 4.37 -0.08 3.92 1.43 0.53 -1.31 118.68 128.32 1d4i s LEU 76 Ca -0.12 0.46 0.02 0.00 -1.03 0.00 0.00 54.13 53.46 1d4i s LEU 76 Cb -0.15 -2.55 0.01 0.00 0.03 0.00 0.00 46.19 43.52 1d4i s LEU 76 CO 0.02 0.28 -0.14 -0.69 0.23 0.00 0.00 176.35 176.06 1d4i s VAL 77 N -1.27 1.29 -0.01 -1.59 1.01 -0.04 -0.34 120.40 119.45 1d4i s VAL 77 Ca 0.25 -0.56 -0.06 0.00 0.00 0.00 0.00 61.98 61.62 1d4i s VAL 77 Cb -0.13 -1.18 0.02 0.00 0.00 0.00 0.00 36.38 35.10 1d4i s VAL 77 CO 0.15 0.39 0.28 0.61 0.00 0.00 0.00 175.10 176.53 1d4i n GLY 78 N 3.91 0.54 2.21 4.51 0.00 -0.69 -0.13 105.19 115.54 1d4i n GLY 78 Ca -0.21 -0.88 -0.07 0.00 0.00 0.00 0.00 46.02 44.86 1d4i n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1d4i n PRO 79 N -0.20 1.14 -2.84 1.61 -0.04 -1.26 -3.12 135.00 130.30 1d4i n PRO 79 Ca 0.01 -0.57 -0.39 0.00 -0.04 0.00 0.00 63.50 62.51 1d4i n PRO 79 Cb 0.12 -1.78 -0.06 0.00 -0.04 0.00 0.00 33.50 31.74 1d4i n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1d4i s THR 80 N 1.84 4.21 0.45 0.52 -1.32 -1.26 -4.95 115.64 115.12 1d4i s THR 80 Ca 0.38 1.88 0.19 0.00 -1.21 0.00 0.00 61.69 62.94 1d4i s THR 80 Cb 0.18 -4.18 0.23 0.00 -1.51 0.00 0.00 72.50 67.22 1d4i s THR 80 CO 0.00 0.41 2.04 -0.65 -2.21 0.00 0.00 174.62 174.20 1d4i h PRO 81 N 3.93 0.00 -3.42 7.08 0.11 -1.98 -3.43 132.00 134.28 1d4i h PRO 81 Ca -0.46 0.00 -0.11 0.00 0.11 0.00 0.00 66.00 65.54 1d4i h PRO 81 Cb 1.20 0.00 -0.18 0.00 0.11 0.00 0.00 31.00 32.13 1d4i h PRO 81 CO 0.67 0.15 -0.34 0.54 -0.21 0.00 0.00 178.00 178.81 1d4i s VAL 82 N -4.51 0.09 0.10 3.15 0.11 -1.26 -5.08 120.40 113.00 1d4i s VAL 82 Ca -0.04 -0.77 -0.31 0.00 -2.93 0.00 0.00 61.98 57.93 1d4i s VAL 82 Cb 0.15 -0.86 -0.07 0.00 -1.53 0.00 0.00 36.38 34.07 1d4i s VAL 82 CO 0.65 -0.43 1.26 0.20 -3.33 0.00 0.00 175.10 173.46 1d4i s ASN 83 N -1.97 6.99 -0.12 3.54 0.01 -1.26 -4.74 114.94 117.39 1d4i s ASN 83 Ca -0.06 2.16 0.03 0.00 -0.71 0.00 0.00 52.86 54.27 1d4i s ASN 83 Cb -0.02 -2.59 0.01 0.00 0.41 0.00 0.00 41.25 39.07 1d4i s ASN 83 CO -0.03 -0.52 -0.20 -0.63 -1.51 0.00 0.00 177.10 174.21 1d4i s ILE 84 N 0.89 1.89 -0.41 0.60 1.01 0.18 -0.78 121.20 124.58 1d4i s ILE 84 Ca 0.60 -0.89 -0.14 0.00 0.00 0.00 0.00 60.65 60.22 1d4i s ILE 84 Cb -0.32 -1.67 0.03 0.00 0.01 0.00 0.00 42.46 40.50 1d4i s ILE 84 CO 0.31 0.52 0.30 -0.63 0.00 0.00 0.00 174.94 175.43 1d4i s ILE 85 N 0.76 5.15 0.48 2.92 -1.09 0.48 -1.76 121.20 128.14 1d4i s ILE 85 Ca -0.09 -0.74 -0.00 0.00 -2.23 0.00 0.00 60.65 57.59 1d4i s ILE 85 Cb -0.16 -3.89 0.10 0.00 -1.58 0.00 0.00 42.46 36.92 1d4i s ILE 85 CO 0.00 -0.33 0.66 0.61 -1.23 0.00 0.00 174.94 174.66 1d4i n GLY 86 N 5.14 0.70 0.35 6.18 0.00 -1.20 -1.26 105.19 115.11 1d4i n GLY 86 Ca -0.11 -2.01 0.10 0.00 0.00 0.00 0.00 46.02 44.00 1d4i n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1d4i h ARG 87 N 0.00 0.46 -0.11 1.61 3.08 -0.95 -0.60 114.38 117.87 1d4i h ARG 87 Ca -0.22 -0.03 0.03 0.00 0.07 0.00 0.00 59.98 59.83 1d4i h ARG 87 Cb 0.81 -0.10 -0.00 0.00 0.08 0.00 0.00 29.97 30.76 1d4i h ARG 87 CO 0.24 0.30 0.10 -2.95 -1.07 0.00 0.00 179.97 176.59 1d4i h ASN 88 N 0.47 0.00 0.00 7.04 -1.07 -1.77 -2.15 115.58 118.11 1d4i h ASN 88 Ca 0.27 0.00 -0.22 0.00 0.07 0.00 0.00 56.30 56.42 1d4i h ASN 88 Cb 0.45 0.00 -0.04 0.00 -2.07 0.00 0.00 38.32 36.66 1d4i h ASN 88 CO -0.08 0.00 -1.94 0.18 0.07 0.00 0.00 177.43 175.66 1d4i n LEU 89 N -4.13 0.00 -0.05 6.14 4.77 -0.78 -4.42 117.00 118.53 1d4i n LEU 89 Ca -0.00 0.00 0.01 0.00 -0.03 0.00 0.00 56.01 55.99 1d4i n LEU 89 Cb 0.21 0.30 0.33 0.00 -2.33 0.00 0.00 43.42 41.93 1d4i n LEU 89 CO 0.31 0.30 1.09 -0.07 -1.33 0.00 0.00 177.39 177.69 1d4i h LEU 90 N 0.00 0.58 -1.05 2.23 3.38 -0.85 -2.11 115.31 117.49 1d4i h LEU 90 Ca -0.33 -0.05 -0.05 0.00 0.09 0.00 0.00 57.88 57.55 1d4i h LEU 90 Cb 1.69 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 42.27 1d4i h LEU 90 CO 0.02 0.50 0.13 0.71 0.09 0.00 0.00 178.44 179.89 1d4i h THR 91 N 0.65 1.22 0.00 0.22 1.35 -1.62 -1.87 112.91 112.87 1d4i h THR 91 Ca 0.16 -0.79 -0.04 0.00 -0.55 0.00 0.00 66.41 65.19 1d4i h THR 91 Cb 0.07 0.67 -0.01 0.00 -1.73 0.00 0.00 68.15 67.16 1d4i h THR 91 CO -0.02 0.30 -0.17 1.56 -0.25 0.00 0.00 175.52 176.93 1d4i h GLN 92 N 0.79 0.00 -0.30 4.72 1.08 -1.59 -2.18 115.11 117.63 1d4i h GLN 92 Ca 0.18 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.38 1d4i h GLN 92 Cb 0.28 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.71 1d4i h GLN 92 CO -0.00 0.17 0.00 0.44 -0.95 0.00 0.00 178.83 178.49 1d4i n ILE 93 N -3.57 0.38 -2.11 2.54 -5.35 -1.06 -4.94 119.36 105.25 1d4i n ILE 93 Ca -0.01 -0.63 -0.05 0.00 -0.27 0.00 0.00 62.75 61.78 1d4i n ILE 93 Cb 0.32 0.92 -0.00 0.00 -1.74 0.00 0.00 39.64 39.13 1d4i n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1d4i n GLY 94 N 1.41 0.15 3.72 3.28 0.00 -0.82 -5.01 105.19 107.92 1d4i n GLY 94 Ca 0.18 -0.66 -0.42 0.00 0.00 0.00 0.00 46.02 45.12 1d4i n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1d4i s THR 96 N 0.51 0.84 -0.16 0.00 -4.23 -1.26 -4.70 115.64 106.63 1d4i s THR 96 Ca 0.51 -1.99 -0.08 0.00 -1.18 0.00 0.00 61.69 58.96 1d4i s THR 96 Cb -0.25 -1.89 -0.04 0.00 1.34 0.00 0.00 72.50 71.66 1d4i s THR 96 CO 0.30 -0.69 0.11 -0.76 -0.54 0.00 0.00 174.62 173.04 1d4i s LEU 97 N -3.13 4.16 -0.01 4.79 1.43 -1.26 -5.10 118.68 119.56 1d4i s LEU 97 Ca 0.18 0.28 0.02 0.00 -1.03 0.00 0.00 54.13 53.58 1d4i s LEU 97 Cb 0.05 -2.04 0.00 0.00 0.03 0.00 0.00 46.19 44.23 1d4i s LEU 97 CO -0.00 0.28 -0.06 0.20 0.23 0.00 0.00 176.35 176.99 1d4i s ASN 98 N -0.23 0.80 0.00 2.29 -0.87 -1.26 -5.30 114.94 110.37 1d4i s ASN 98 Ca 0.10 -0.12 0.00 0.00 -1.57 0.00 0.00 52.86 51.27 1d4i s ASN 98 Cb -0.12 -0.16 0.00 0.00 -0.02 0.00 0.00 41.25 40.96 1d4i s ASN 98 CO 0.01 0.05 0.00 2.22 -2.57 0.00 0.00 177.10 176.81