#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8g s ILE 4 N 0.00 4.24 -0.02 -0.18 1.01 -1.26 -4.22 121.20 120.77 3i8g s ILE 4 Ca 0.00 -0.68 0.03 0.00 0.00 0.00 0.00 60.65 60.00 3i8g s ILE 4 Cb 0.00 -2.94 -0.00 0.00 0.01 0.00 0.00 42.46 39.52 3i8g s ILE 4 CO 0.00 0.29 -0.11 -0.60 0.00 0.00 0.00 174.94 174.52 3i8g s ARG 5 N -1.84 1.00 -0.19 2.79 3.52 -0.40 -3.06 118.95 120.76 3i8g s ARG 5 Ca 0.22 -0.37 -0.04 0.00 -0.13 0.00 0.00 55.73 55.41 3i8g s ARG 5 Cb -0.12 -0.94 0.08 0.00 -1.56 0.00 0.00 34.95 32.42 3i8g s ARG 5 CO 0.14 0.18 0.17 0.96 -0.81 0.00 0.00 175.30 175.93 3i8g s ILE 6 N -0.01 -0.23 0.01 4.11 -4.36 -0.67 -2.17 121.20 117.88 3i8g s ILE 6 Ca -0.00 -0.16 -0.15 0.00 -0.26 0.00 0.00 60.65 60.08 3i8g s ILE 6 Cb -0.07 -0.65 -0.06 0.00 1.25 0.00 0.00 42.46 42.93 3i8g s ILE 6 CO 0.00 -0.25 0.43 -0.54 0.24 0.00 0.00 174.94 174.82 3i8g s LYS 7 N 2.25 3.95 -0.19 0.37 1.02 -0.93 -1.67 119.74 124.54 3i8g s LYS 7 Ca 0.05 0.45 0.00 0.00 0.02 0.00 0.00 55.97 56.49 3i8g s LYS 7 Cb -0.16 -3.22 0.02 0.00 -0.52 0.00 0.00 37.83 33.95 3i8g s LYS 7 CO -0.12 0.68 -0.18 -0.51 -0.92 0.00 0.00 175.35 174.31 3i8g s LEU 8 N -1.10 2.25 -0.19 3.17 1.02 0.97 0.84 118.68 125.63 3i8g s LEU 8 Ca 0.25 -0.61 -0.06 0.00 0.02 0.00 0.00 54.13 53.73 3i8g s LEU 8 Cb -0.17 -1.52 -0.03 0.00 0.02 0.00 0.00 46.19 44.49 3i8g s LEU 8 CO 0.14 -0.00 0.03 -0.13 0.02 0.00 0.00 176.35 176.41 3i8g s ARG 9 N 1.31 3.78 0.00 1.70 0.52 0.22 -3.05 118.95 123.42 3i8g s ARG 9 Ca 0.05 -0.44 0.00 0.00 -0.52 0.00 0.00 55.73 54.82 3i8g s ARG 9 Cb -0.13 -3.15 0.00 0.00 0.52 0.00 0.00 34.95 32.19 3i8g s ARG 9 CO -0.11 0.12 0.00 0.41 0.02 0.00 0.00 175.30 175.74 3i8g n GLY 10 N 3.96 4.00 0.00 -3.53 0.00 -1.12 -0.68 105.19 107.81 3i8g n GLY 10 Ca -0.17 -1.08 0.00 0.00 0.00 0.00 0.00 46.02 44.77 3i8g n GLY 10 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3i8g n PHE 11 N 0.00 0.00 -3.95 1.61 0.99 -1.26 -2.32 117.46 112.53 3i8g n PHE 11 Ca 0.00 0.00 -0.35 0.00 -0.00 0.00 0.00 57.45 57.10 3i8g n PHE 11 Cb 0.00 0.00 -0.13 0.00 -1.00 0.00 0.00 39.48 38.35 3i8g n PHE 11 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10 3i8g s ASP 12 N -1.65 4.87 0.00 4.37 3.68 -1.26 -4.76 116.67 121.92 3i8g s ASP 12 Ca 0.00 -0.22 0.00 0.00 2.13 0.00 0.00 52.55 54.46 3i8g s ASP 12 Cb 0.00 -1.85 0.00 0.00 -1.45 0.00 0.00 42.92 39.62 3i8g s ASP 12 CO 0.00 0.03 0.35 0.00 0.13 0.00 0.00 175.17 175.68 3i8g n HIS 13 N 4.50 0.00 0.00 -5.34 1.44 -1.26 -1.29 115.22 113.27 3i8g n HIS 13 Ca -0.17 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.54 3i8g n HIS 13 Cb 0.52 -0.03 0.00 0.00 0.12 0.00 0.00 29.99 30.59 3i8g n HIS 13 CO 0.00 0.00 0.00 1.17 -2.81 0.00 0.00 176.34 174.70 3i8g n LYS 14 N -0.03 3.32 -0.07 -1.40 4.81 -1.26 -4.43 118.16 119.11 3i8g n LYS 14 Ca 0.00 0.00 -0.07 0.00 -0.87 0.00 0.00 58.31 57.37 3i8g n LYS 14 Cb 0.08 -0.51 -0.03 0.00 0.02 0.00 0.00 35.03 34.59 3i8g n LYS 14 CO 0.00 0.00 0.00 1.79 1.17 0.00 0.00 177.40 180.36 3i8g h THR 15 N 0.00 0.22 0.00 3.15 1.35 -1.61 -3.32 112.91 112.70 3i8g h THR 15 Ca 0.00 -1.25 0.00 0.00 -0.55 0.00 0.00 66.41 64.61 3i8g h THR 15 Cb 0.00 0.51 0.00 0.00 -1.73 0.00 0.00 68.15 66.93 3i8g h THR 15 CO 0.00 0.08 0.00 0.18 -0.25 0.00 0.00 175.52 175.53 3i8g n LEU 16 N -4.61 0.00 -0.14 3.87 7.99 -0.87 0.07 117.00 123.31 3i8g n LEU 16 Ca -0.10 0.26 -0.01 0.00 -0.01 0.00 0.00 56.01 56.15 3i8g n LEU 16 Cb 0.30 0.00 0.01 0.00 -0.11 0.00 0.00 43.42 43.62 3i8g n LEU 16 CO 0.11 0.00 0.21 -0.67 -1.51 0.00 0.00 177.39 175.53 3i8g n ASP 17 N -0.30 -0.25 -0.03 -1.43 2.03 -1.26 0.12 116.55 115.42 3i8g n ASP 17 Ca 0.00 0.64 -0.14 0.00 0.52 0.00 0.00 54.79 55.82 3i8g n ASP 17 Cb 0.00 -0.14 -0.11 0.00 -0.72 0.00 0.00 41.12 40.15 3i8g n ASP 17 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3i8g h ALA 18 N 0.48 0.02 -0.22 -1.67 0.00 -1.66 -2.87 119.26 113.33 3i8g h ALA 18 Ca 0.12 -0.35 -0.05 0.00 0.00 0.00 0.00 54.91 54.63 3i8g h ALA 18 Cb 0.21 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 3i8g h ALA 18 CO -0.36 -0.12 -0.04 0.66 0.00 0.00 0.00 179.25 179.38 3i8g h SER 19 N -0.60 0.42 -0.75 0.00 4.64 0.25 -2.81 113.55 114.70 3i8g h SER 19 Ca -0.00 -0.36 0.14 0.00 -0.47 0.00 0.00 61.79 61.10 3i8g h SER 19 Cb 0.71 -0.11 -0.10 0.00 -0.31 0.00 0.00 62.40 62.59 3i8g h SER 19 CO 0.01 0.68 0.28 0.00 -0.87 0.00 0.00 176.83 176.93 3i8g h ALA 20 N 0.75 1.04 0.00 5.18 0.00 0.85 0.75 119.26 127.83 3i8g h ALA 20 Ca 0.06 0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.09 3i8g h ALA 20 Cb 0.49 0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.39 3i8g h ALA 20 CO 0.02 -0.23 0.29 0.94 0.00 0.00 0.00 179.25 180.27 3i8g n GLN 21 N -5.02 0.04 0.13 0.00 7.27 -1.06 -0.78 117.38 117.96 3i8g n GLN 21 Ca 0.14 0.42 -0.06 0.00 0.07 0.00 0.00 57.00 57.57 3i8g n GLN 21 Cb 0.42 -1.92 -0.03 0.00 2.41 0.00 0.00 30.24 31.12 3i8g n GLN 21 CO 0.00 0.00 0.00 -0.22 0.07 0.00 0.00 177.06 176.91 3i8g h LYS 22 N 0.00 -0.39 -0.87 3.69 3.11 0.49 -3.05 116.57 119.56 3i8g h LYS 22 Ca 0.00 0.03 0.23 0.00 -2.81 0.00 0.00 60.65 58.10 3i8g h LYS 22 Cb 0.57 0.09 -0.05 0.00 -1.00 0.00 0.00 32.23 31.84 3i8g h LYS 22 CO 0.00 -0.26 0.60 0.82 -2.81 0.00 0.00 179.45 177.81 3i8g h ILE 23 N -1.01 0.61 0.00 2.00 2.04 -1.05 1.87 117.51 121.98 3i8g h ILE 23 Ca -0.04 -0.06 -0.07 0.00 1.00 0.00 0.00 64.86 65.69 3i8g h ILE 23 Cb 0.31 0.44 -0.01 0.00 -0.74 0.00 0.00 36.82 36.82 3i8g h ILE 23 CO 0.07 0.03 -0.34 0.58 0.00 0.00 0.00 178.15 178.49 3i8g h VAL 24 N 0.16 1.05 -0.15 1.67 2.07 -1.54 -2.69 116.25 116.83 3i8g h VAL 24 Ca 0.43 -1.23 0.00 0.00 0.82 0.00 0.00 66.70 66.72 3i8g h VAL 24 Cb 1.44 1.70 0.00 0.00 -1.52 0.00 0.00 31.29 32.91 3i8g h VAL 24 CO -0.08 0.33 0.00 -0.62 0.02 0.00 0.00 177.57 177.22 3i8g n GLU 25 N -3.87 2.41 0.01 1.57 -0.58 0.15 -3.70 120.64 116.63 3i8g n GLU 25 Ca -0.01 -1.62 -0.20 0.00 -0.42 0.00 0.00 57.16 54.91 3i8g n GLU 25 Cb 0.41 -1.13 -0.14 0.00 -0.57 0.00 0.00 31.44 30.01 3i8g n GLU 25 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3i8g h ALA 26 N 1.03 0.46 0.00 0.62 0.00 0.29 -3.37 119.26 118.29 3i8g h ALA 26 Ca 0.00 -1.38 -0.07 0.00 0.00 0.00 0.00 54.91 53.45 3i8g h ALA 26 Cb 0.55 0.66 -0.01 0.00 0.00 0.00 0.00 17.79 18.99 3i8g h ALA 26 CO 0.00 1.33 -2.03 0.00 0.00 0.00 0.00 179.25 178.55 3i8g n ALA 27 N -2.94 2.52 -0.33 0.00 0.00 -1.05 -4.33 120.51 114.39 3i8g n ALA 27 Ca -0.30 -0.66 0.04 0.00 0.00 0.00 0.00 53.44 52.53 3i8g n ALA 27 Cb 1.05 -0.61 0.23 0.00 0.00 0.00 0.00 19.45 20.12 3i8g n ALA 27 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 3i8g h ARG 28 N 0.00 1.03 -2.09 0.00 2.43 -1.75 -1.85 114.38 112.15 3i8g h ARG 28 Ca -0.11 -0.06 -0.78 0.00 -0.81 0.00 0.00 59.98 58.22 3i8g h ARG 28 Cb 1.21 -0.23 -0.27 0.00 -0.42 0.00 0.00 29.97 30.25 3i8g h ARG 28 CO 0.01 0.68 1.04 -2.13 -1.51 0.00 0.00 179.97 178.06 3i8g n ARG 29 N -4.50 3.75 0.00 0.20 0.63 -1.26 -3.76 116.66 111.72 3i8g n ARG 29 Ca 0.15 -3.95 0.00 0.00 -0.92 0.00 0.00 57.85 53.12 3i8g n ARG 29 Cb 0.22 -2.34 0.00 0.00 0.45 0.00 0.00 32.46 30.78 3i8g n ARG 29 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 3i8g n SER 30 N -0.36 0.00 -0.08 6.15 3.41 -0.70 -5.02 113.62 117.02 3i8g n SER 30 Ca 0.51 -1.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.12 3i8g n SER 30 Cb 0.24 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.19 3i8g n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3i8g n GLY 31 N 0.00 0.70 0.00 5.00 0.00 -1.21 -3.48 105.19 106.20 3i8g n GLY 31 Ca 0.00 -0.67 0.00 0.00 0.00 0.00 0.00 46.02 45.35 3i8g n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i8g n ALA 32 N -0.04 0.00 -2.19 4.61 0.00 -1.26 -4.62 120.51 117.01 3i8g n ALA 32 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.02 3i8g n ALA 32 Cb 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.44 3i8g n ALA 32 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3i8g s GLN 33 N -0.57 4.30 0.11 0.00 -0.21 -1.26 -4.50 119.66 117.54 3i8g s GLN 33 Ca 0.00 2.02 0.10 0.00 0.02 0.00 0.00 55.36 57.50 3i8g s GLN 33 Cb 0.00 -3.43 -0.04 0.00 1.00 0.00 0.00 33.01 30.54 3i8g s GLN 33 CO 0.00 -0.51 -0.25 0.08 -2.12 0.00 0.00 175.29 172.49 3i8g s VAL 34 N 1.80 2.08 -0.35 1.09 1.01 -1.26 -1.98 120.40 122.79 3i8g s VAL 34 Ca 0.64 -1.66 -0.08 0.00 0.00 0.00 0.00 61.98 60.88 3i8g s VAL 34 Cb -0.34 -1.85 0.03 0.00 0.00 0.00 0.00 36.38 34.22 3i8g s VAL 34 CO 0.29 0.07 0.15 -0.94 0.00 0.00 0.00 175.10 174.66 3i8g s SER 35 N -1.94 5.49 0.67 3.32 1.04 0.34 -4.95 113.70 117.66 3i8g s SER 35 Ca 0.12 -1.03 -0.15 0.00 0.48 0.00 0.00 55.95 55.36 3i8g s SER 35 Cb -0.10 -1.94 -0.11 0.00 0.10 0.00 0.00 66.02 63.97 3i8g s SER 35 CO 0.05 -0.34 -0.84 0.61 0.98 0.00 0.00 173.24 173.70 3i8g n GLY 36 N 4.90 -1.87 3.56 7.32 0.00 -1.26 -3.26 105.19 114.58 3i8g n GLY 36 Ca -0.12 -0.06 -0.45 0.00 0.00 0.00 0.00 46.02 45.38 3i8g n GLY 36 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3i8g n PRO 37 N 1.86 1.74 -2.78 1.61 -0.02 -1.26 -4.62 135.00 131.53 3i8g n PRO 37 Ca -0.01 0.49 -0.43 0.00 -2.02 0.00 0.00 63.50 61.53 3i8g n PRO 37 Cb 0.41 -2.99 -0.04 0.00 -0.02 0.00 0.00 33.50 30.86 3i8g n PRO 37 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 3i8g s ILE 38 N 7.80 4.27 -0.86 4.25 1.01 0.37 -4.90 121.20 133.13 3i8g s ILE 38 Ca 1.03 0.26 -0.25 0.00 0.00 0.00 0.00 60.65 61.69 3i8g s ILE 38 Cb -0.50 -4.62 -0.08 0.00 0.01 0.00 0.00 42.46 37.27 3i8g s ILE 38 CO 0.40 -1.27 2.11 -2.16 0.00 0.00 0.00 174.94 174.01 3i8g s PRO 39 N 4.27 2.22 0.70 2.79 0.04 -1.26 0.00 135.00 143.76 3i8g s PRO 39 Ca 0.31 -0.02 -0.11 0.00 0.04 0.00 0.00 61.00 61.22 3i8g s PRO 39 Cb -0.12 -4.97 0.01 0.00 0.04 0.00 0.00 34.50 29.46 3i8g s PRO 39 CO 0.18 -3.76 1.06 -1.17 0.04 0.00 0.00 177.00 173.35 3i8g s LEU 40 N 11.74 3.13 0.11 -3.56 2.96 -1.25 -4.93 118.68 126.88 3i8g s LEU 40 Ca 0.78 1.63 -0.31 0.00 -0.22 0.00 0.00 54.13 56.01 3i8g s LEU 40 Cb -0.09 -4.50 -0.09 0.00 0.50 0.00 0.00 46.19 42.02 3i8g s LEU 40 CO 0.02 -1.48 1.57 -2.16 -1.32 0.00 0.00 176.35 172.98 3i8g s PRO 41 N -5.04 4.23 0.52 0.98 0.04 -1.26 -4.25 135.00 130.22 3i8g s PRO 41 Ca 0.58 2.29 -0.20 0.00 0.04 0.00 0.00 61.00 63.71 3i8g s PRO 41 Cb -0.14 -3.36 -0.06 0.00 0.04 0.00 0.00 34.50 30.98 3i8g s PRO 41 CO 0.55 -0.63 1.12 0.99 0.04 0.00 0.00 177.00 179.07 3i8g s THR 42 N 1.76 3.24 -0.60 1.26 2.01 -1.26 -4.51 115.64 117.54 3i8g s THR 42 Ca 0.70 0.79 -0.03 0.00 0.31 0.00 0.00 61.69 63.47 3i8g s THR 42 Cb -0.41 -3.33 0.15 0.00 0.01 0.00 0.00 72.50 68.93 3i8g s THR 42 CO 0.31 -0.15 0.41 -0.13 -0.69 0.00 0.00 174.62 174.38 3i8g s ARG 43 N -3.19 2.49 -0.37 4.92 1.81 -1.04 -4.93 118.95 118.64 3i8g s ARG 43 Ca 0.71 -2.43 -0.29 0.00 -1.72 0.00 0.00 55.73 52.00 3i8g s ARG 43 Cb -0.24 -3.72 0.01 0.00 -0.45 0.00 0.00 34.95 30.56 3i8g s ARG 43 CO 0.27 -1.16 1.21 0.08 -0.68 0.00 0.00 175.30 175.02 3i8g s VAL 44 N 0.11 4.22 -0.50 3.52 1.01 -1.26 -1.02 120.40 126.48 3i8g s VAL 44 Ca 0.16 1.34 -0.14 0.00 0.00 0.00 0.00 61.98 63.33 3i8g s VAL 44 Cb -0.21 -4.35 0.10 0.00 0.00 0.00 0.00 36.38 31.92 3i8g s VAL 44 CO -0.03 -0.66 0.42 -0.60 0.00 0.00 0.00 175.10 174.22 3i8g s ARG 45 N 4.22 2.88 0.42 2.72 3.52 -0.89 -4.89 118.95 126.93 3i8g s ARG 45 Ca 0.52 -1.57 0.02 0.00 -0.13 0.00 0.00 55.73 54.56 3i8g s ARG 45 Cb -0.12 -4.14 -0.00 0.00 -1.56 0.00 0.00 34.95 29.12 3i8g s ARG 45 CO 0.25 -1.17 0.62 1.03 -0.81 0.00 0.00 175.30 175.22 3i8g s ARG 46 N 1.56 3.06 -0.30 5.12 0.52 -1.26 -1.12 118.95 126.53 3i8g s ARG 46 Ca 0.04 -0.64 -0.14 0.00 -0.52 0.00 0.00 55.73 54.47 3i8g s ARG 46 Cb -0.27 -2.63 0.14 0.00 0.52 0.00 0.00 34.95 32.72 3i8g s ARG 46 CO 0.04 -0.20 0.84 -0.59 0.02 0.00 0.00 175.30 175.41 3i8g s PHE 47 N -2.46 -0.92 -0.20 -0.53 -0.12 -0.96 -5.00 117.98 107.78 3i8g s PHE 47 Ca 0.48 1.66 -0.09 0.00 -0.05 0.00 0.00 56.93 58.93 3i8g s PHE 47 Cb -0.10 0.55 -0.05 0.00 -0.63 0.00 0.00 43.02 42.80 3i8g s PHE 47 CO 0.36 -0.46 0.11 0.99 -0.05 0.00 0.00 175.22 176.17 3i8g s THR 48 N 2.32 5.16 0.28 -4.49 2.01 -1.26 -2.28 115.64 117.39 3i8g s THR 48 Ca -0.06 0.10 0.09 0.00 0.31 0.00 0.00 61.69 62.14 3i8g s THR 48 Cb -0.07 -3.36 -0.04 0.00 0.01 0.00 0.00 72.50 69.04 3i8g s THR 48 CO -0.18 0.43 0.05 -0.69 -0.69 0.00 0.00 174.62 173.55 3i8g s VAL 49 N 0.48 3.45 -0.81 3.82 1.01 0.18 -4.94 120.40 123.58 3i8g s VAL 49 Ca 0.06 -1.81 -0.22 0.00 0.00 0.00 0.00 61.98 60.02 3i8g s VAL 49 Cb -0.12 -2.94 0.08 0.00 0.00 0.00 0.00 36.38 33.40 3i8g s VAL 49 CO -0.00 -0.32 1.14 -0.63 0.00 0.00 0.00 175.10 175.28 3i8g s ILE 50 N -2.33 4.30 0.11 2.22 -1.09 -1.26 -0.69 121.20 122.46 3i8g s ILE 50 Ca 0.33 -0.71 0.06 0.00 -2.23 0.00 0.00 60.65 58.10 3i8g s ILE 50 Cb -0.05 -4.81 0.10 0.00 -1.58 0.00 0.00 42.46 36.12 3i8g s ILE 50 CO 0.21 -1.61 0.46 -1.14 -1.23 0.00 0.00 174.94 171.63 3i8g n ARG 51 N 7.76 -0.02 -3.11 2.79 0.63 -1.26 -4.41 116.66 119.04 3i8g n ARG 51 Ca 0.12 0.40 -0.24 0.00 -0.92 0.00 0.00 57.85 57.21 3i8g n ARG 51 Cb 0.48 -0.72 -0.00 0.00 0.45 0.00 0.00 32.46 32.67 3i8g n ARG 51 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 3i8g s GLY 52 N -3.46 1.44 0.08 5.14 0.00 -1.26 -4.98 107.32 104.28 3i8g s GLY 52 Ca -0.03 -0.88 0.09 0.00 0.00 0.00 0.00 44.72 43.91 3i8g s GLY 52 CO 0.23 -0.76 1.11 -0.56 0.00 0.00 0.00 173.10 173.12 3i8g h PRO 53 N 0.53 0.00 0.00 2.90 0.13 -2.03 -3.44 132.00 130.09 3i8g h PRO 53 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 3i8g h PRO 53 Cb 1.23 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.36 3i8g h PRO 53 CO 0.60 0.83 0.00 0.34 -0.23 0.00 0.00 178.00 179.54 3i8g n PHE 54 N -3.25 0.00 -3.25 1.56 7.35 -1.26 -5.06 117.46 113.54 3i8g n PHE 54 Ca -0.05 0.00 -0.03 0.00 -0.76 0.00 0.00 57.45 56.61 3i8g n PHE 54 Cb 0.96 0.00 -0.04 0.00 0.35 0.00 0.00 39.48 40.74 3i8g n PHE 54 CO 0.00 0.00 0.00 0.15 -0.76 0.00 0.00 176.76 176.15 3i8g s LYS 55 N 0.23 0.46 -0.36 -4.13 1.02 -1.26 -5.01 119.74 110.68 3i8g s LYS 55 Ca 0.00 0.64 0.13 0.00 0.02 0.00 0.00 55.97 56.75 3i8g s LYS 55 Cb 0.00 -0.02 0.42 0.00 -0.52 0.00 0.00 37.83 37.71 3i8g s LYS 55 CO 0.00 -0.74 1.24 0.72 -0.92 0.00 0.00 175.35 175.64 3i8g n HIS 56 N 5.39 -1.13 0.00 3.18 8.25 -1.26 -5.03 115.22 124.61 3i8g n HIS 56 Ca -0.01 -2.19 0.00 0.00 -0.26 0.00 0.00 57.72 55.26 3i8g n HIS 56 Cb 0.51 0.90 0.00 0.00 1.12 0.00 0.00 29.99 32.51 3i8g n HIS 56 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3i8g n LYS 57 N -0.51 0.00 0.00 -0.41 4.76 -1.26 -4.29 118.16 116.45 3i8g n LYS 57 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 3i8g n LYS 57 Cb 0.84 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 34.03 3i8g n LYS 57 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 3i8g n ASP 58 N -2.42 -0.04 -0.62 4.39 8.00 -1.26 -4.59 116.55 120.00 3i8g n ASP 58 Ca 0.00 -0.14 0.00 0.00 0.71 0.00 0.00 54.79 55.36 3i8g n ASP 58 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 3i8g n ASP 58 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 3i8g n SER 59 N -0.48 0.00 0.00 -2.24 3.41 -1.26 -4.76 113.62 108.29 3i8g n SER 59 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 3i8g n SER 59 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 3i8g n SER 59 CO 0.00 0.00 0.00 -2.11 -0.16 0.00 0.00 175.04 172.77 3i8g n ARG 60 N -0.03 2.89 -3.64 4.33 1.85 -1.26 -4.45 116.66 116.35 3i8g n ARG 60 Ca 0.00 0.00 -0.07 0.00 -1.00 0.00 0.00 57.85 56.78 3i8g n ARG 60 Cb 0.00 0.00 -0.07 0.00 -1.05 0.00 0.00 32.46 31.34 3i8g n ARG 60 CO 0.00 0.00 0.00 -2.00 -0.01 0.00 0.00 177.63 175.62 3i8g s GLU 61 N 4.96 0.36 0.05 2.89 2.12 0.13 -4.48 118.70 124.74 3i8g s GLU 61 Ca 0.00 0.44 0.03 0.00 0.36 0.00 0.00 54.97 55.80 3i8g s GLU 61 Cb 0.00 0.17 -0.02 0.00 0.26 0.00 0.00 34.13 34.54 3i8g s GLU 61 CO 0.00 -0.04 -0.10 -3.38 -0.54 0.00 0.00 175.26 171.20 3i8g s HIS 62 N 0.22 0.85 0.43 5.30 -3.43 -1.26 0.50 115.29 117.89 3i8g s HIS 62 Ca 0.04 -0.47 0.04 0.00 -0.80 0.00 0.00 55.06 53.87 3i8g s HIS 62 Cb -0.05 -0.49 -0.05 0.00 -1.43 0.00 0.00 32.58 30.56 3i8g s HIS 62 CO -0.09 -0.04 0.03 -0.06 -2.00 0.00 0.00 174.74 172.58 3i8g s PHE 63 N -1.29 2.10 0.03 0.38 0.08 -0.96 -4.99 117.98 113.33 3i8g s PHE 63 Ca -0.07 -0.90 -0.01 0.00 0.12 0.00 0.00 56.93 56.07 3i8g s PHE 63 Cb -0.10 -1.56 -0.03 0.00 -0.57 0.00 0.00 43.02 40.77 3i8g s PHE 63 CO 0.01 0.20 -0.01 -1.83 -0.10 0.00 0.00 175.22 173.49 3i8g s GLU 64 N -3.80 0.45 -0.56 0.44 -1.05 -1.26 -2.27 118.70 110.65 3i8g s GLU 64 Ca 0.23 -0.84 0.04 0.00 -0.15 0.00 0.00 54.97 54.25 3i8g s GLU 64 Cb 0.06 0.16 0.15 0.00 -0.44 0.00 0.00 34.13 34.06 3i8g s GLU 64 CO 0.12 -0.08 0.36 -1.17 0.95 0.00 0.00 175.26 175.44 3i8g s LEU 65 N -2.06 3.72 -0.51 1.83 0.20 -0.28 -4.94 118.68 116.64 3i8g s LEU 65 Ca -0.06 -3.28 -0.28 0.00 0.69 0.00 0.00 54.13 51.20 3i8g s LEU 65 Cb -0.02 -1.32 -0.01 0.00 -0.43 0.00 0.00 46.19 44.41 3i8g s LEU 65 CO -0.05 -0.17 1.66 -0.13 -0.29 0.00 0.00 176.35 177.38 3i8g s ARG 66 N -0.58 3.10 -1.28 1.98 0.52 -1.26 -2.09 118.95 119.34 3i8g s ARG 66 Ca 0.23 0.79 -0.17 0.00 -0.52 0.00 0.00 55.73 56.07 3i8g s ARG 66 Cb -0.12 -4.23 0.10 0.00 0.52 0.00 0.00 34.95 31.22 3i8g s ARG 66 CO -0.10 -2.16 1.68 2.41 0.02 0.00 0.00 175.30 177.15 3i8g n THR 67 N 7.14 4.02 -1.55 0.02 -1.04 -0.19 -4.57 114.28 118.12 3i8g n THR 67 Ca 0.18 -4.25 -0.41 0.00 -2.04 0.00 0.00 64.05 57.53 3i8g n THR 67 Cb 0.49 -2.39 0.02 0.00 -1.82 0.00 0.00 70.33 66.63 3i8g n THR 67 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 3i8g n HIS 68 N 7.48 0.41 -4.47 -1.42 8.25 -0.98 -2.50 115.22 121.99 3i8g n HIS 68 Ca 0.46 0.55 -0.23 0.00 -0.26 0.00 0.00 57.72 58.23 3i8g n HIS 68 Cb 0.45 -2.11 -0.10 0.00 1.12 0.00 0.00 29.99 29.34 3i8g n HIS 68 CO 0.00 0.00 0.00 -0.80 0.64 0.00 0.00 176.34 176.18 3i8g s ASN 69 N -0.92 3.12 0.00 0.41 0.01 -1.26 -2.81 114.94 113.50 3i8g s ASN 69 Ca 0.65 -1.18 0.00 0.00 -0.71 0.00 0.00 52.86 51.62 3i8g s ASN 69 Cb -0.54 -0.23 0.00 0.00 0.41 0.00 0.00 41.25 40.88 3i8g s ASN 69 CO 0.56 -0.27 0.00 -1.14 -1.51 0.00 0.00 177.10 174.73 3i8g n ARG 70 N -0.65 0.00 -4.46 -0.60 0.63 -1.17 -3.79 116.66 106.63 3i8g n ARG 70 Ca -0.05 0.00 -0.30 0.00 -0.92 0.00 0.00 57.85 56.58 3i8g n ARG 70 Cb 0.63 0.00 -0.12 0.00 0.45 0.00 0.00 32.46 33.42 3i8g n ARG 70 CO 0.00 0.00 0.00 -1.17 -2.51 0.00 0.00 177.63 173.95 3i8g s LEU 71 N 0.00 2.69 -0.01 6.15 2.96 0.10 -0.02 118.68 130.55 3i8g s LEU 71 Ca 0.00 -0.48 0.01 0.00 -0.22 0.00 0.00 54.13 53.43 3i8g s LEU 71 Cb 0.00 -1.56 0.01 0.00 0.50 0.00 0.00 46.19 45.14 3i8g s LEU 71 CO 0.00 0.21 -0.01 -0.69 -1.32 0.00 0.00 176.35 174.54 3i8g s VAL 72 N -1.05 0.14 0.13 1.68 1.01 -0.67 0.14 120.40 121.78 3i8g s VAL 72 Ca 0.17 -0.01 0.06 0.00 0.00 0.00 0.00 61.98 62.20 3i8g s VAL 72 Cb -0.11 -0.17 -0.04 0.00 0.00 0.00 0.00 36.38 36.07 3i8g s VAL 72 CO 0.08 0.08 -0.14 -1.81 0.00 0.00 0.00 175.10 173.31 3i8g s ASP 73 N 0.35 2.03 0.00 3.32 -0.00 -1.20 -1.68 116.67 119.49 3i8g s ASP 73 Ca -0.03 -0.82 0.00 0.00 -0.00 0.00 0.00 52.55 51.70 3i8g s ASP 73 Cb -0.05 -0.07 0.00 0.00 -0.00 0.00 0.00 42.92 42.79 3i8g s ASP 73 CO -0.01 -0.15 0.00 2.30 -0.00 0.00 0.00 175.17 177.32 3i8g n ILE 74 N 0.48 0.00 0.00 0.77 -0.00 -1.17 0.13 119.36 119.57 3i8g n ILE 74 Ca -0.15 0.00 0.00 0.00 -0.00 0.00 0.00 62.75 62.60 3i8g n ILE 74 Cb 0.57 0.00 0.00 0.00 -0.00 0.00 0.00 39.64 40.21 3i8g n ILE 74 CO 0.00 0.00 0.00 2.30 -0.00 0.00 0.00 176.55 178.85 3i8g n ILE 75 N 0.00 0.00 -1.43 7.28 -5.35 -0.84 -3.12 119.36 115.90 3i8g n ILE 75 Ca 0.00 0.00 -0.54 0.00 -0.27 0.00 0.00 62.75 61.94 3i8g n ILE 75 Cb 0.00 0.00 -0.08 0.00 -1.74 0.00 0.00 39.64 37.82 3i8g n ILE 75 CO 0.00 0.00 0.00 0.59 -1.76 0.00 0.00 176.55 175.38 3i8g n ASN 76 N 0.00 1.78 -3.16 7.28 4.13 -1.26 -0.94 115.26 123.09 3i8g n ASN 76 Ca 0.00 0.57 -0.18 0.00 1.68 0.00 0.00 54.58 56.65 3i8g n ASN 76 Cb 0.00 -1.15 -0.02 0.00 -1.54 0.00 0.00 39.78 37.08 3i8g n ASN 76 CO 0.00 0.00 0.00 -0.81 0.28 0.00 0.00 177.26 176.73 3i8g n PRO 77 N 7.64 1.52 -1.66 3.52 -0.04 -1.26 -4.79 135.00 139.93 3i8g n PRO 77 Ca 0.43 -1.24 -0.48 0.00 -0.04 0.00 0.00 63.50 62.17 3i8g n PRO 77 Cb 0.14 -2.37 -0.05 0.00 -0.04 0.00 0.00 33.50 31.19 3i8g n PRO 77 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 3i8g n ASN 78 N 4.62 2.88 0.00 3.54 3.02 -1.26 -4.66 115.26 123.40 3i8g n ASN 78 Ca 0.34 1.07 0.01 0.00 -0.03 0.00 0.00 54.58 55.96 3i8g n ASN 78 Cb 0.12 -1.36 0.04 0.00 -0.61 0.00 0.00 39.78 37.97 3i8g n ASN 78 CO 0.00 0.00 0.00 -2.11 -2.62 0.00 0.00 177.26 172.53 3i8g n ARG 79 N 4.04 0.07 -0.05 3.52 0.00 -1.26 0.15 116.66 123.13 3i8g n ARG 79 Ca 0.19 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 58.04 3i8g n ARG 79 Cb 0.26 -1.31 -0.16 0.00 -0.00 0.00 0.00 32.46 31.26 3i8g n ARG 79 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 3i8g n LYS 80 N -0.81 0.67 -0.11 2.89 3.00 -1.26 -3.31 118.16 119.23 3i8g n LYS 80 Ca 0.01 -0.08 -0.21 0.00 -0.00 0.00 0.00 58.31 58.03 3i8g n LYS 80 Cb 0.00 -1.54 -0.09 0.00 0.00 0.00 0.00 35.03 33.41 3i8g n LYS 80 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.40 177.65 3i8g n THR 81 N -2.54 1.51 0.19 3.15 -2.24 0.40 -4.04 114.28 110.72 3i8g n THR 81 Ca -0.18 -0.13 0.09 0.00 -2.27 0.00 0.00 64.05 61.56 3i8g n THR 81 Cb 0.86 -2.06 0.44 0.00 -2.10 0.00 0.00 70.33 67.47 3i8g n THR 81 CO 0.00 0.00 0.00 -0.38 -0.57 0.00 0.00 175.07 174.12 3i8g n ILE 82 N -4.38 1.19 0.14 2.28 2.08 0.80 -1.69 119.36 119.78 3i8g n ILE 82 Ca -0.36 0.57 -0.13 0.00 0.56 0.00 0.00 62.75 63.38 3i8g n ILE 82 Cb 0.70 -1.54 -0.07 0.00 -0.75 0.00 0.00 39.64 37.98 3i8g n ILE 82 CO 0.00 0.00 0.00 -0.08 0.56 0.00 0.00 176.55 177.03 3i8g h GLU 83 N 0.00 -0.32 0.19 0.38 4.81 -1.69 0.29 114.58 118.24 3i8g h GLU 83 Ca 0.00 0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.24 3i8g h GLU 83 Cb 0.08 0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.54 3i8g h GLU 83 CO 0.00 -0.22 -0.09 1.96 -0.73 0.00 0.00 179.01 179.93 3i8g h GLN 84 N -0.33 -0.25 0.00 1.92 4.20 -1.52 -2.91 115.11 116.22 3i8g h GLN 84 Ca -0.01 0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.71 3i8g h GLN 84 Cb 0.29 0.06 0.00 0.00 0.30 0.00 0.00 27.48 28.13 3i8g h GLN 84 CO 0.00 -0.17 0.05 1.28 -0.67 0.00 0.00 178.83 179.33 3i8g n LEU 85 N -2.87 0.00 0.04 1.46 4.77 -1.21 -1.07 117.00 118.13 3i8g n LEU 85 Ca -0.03 0.17 -0.12 0.00 -0.03 0.00 0.00 56.01 56.00 3i8g n LEU 85 Cb 0.10 -0.17 -0.08 0.00 -2.33 0.00 0.00 43.42 40.94 3i8g n LEU 85 CO 0.08 -0.17 0.51 -0.03 -1.33 0.00 0.00 177.39 176.44 3i8g h MET 86 N 0.00 -0.50 0.00 3.23 4.05 -0.21 -3.38 114.93 118.12 3i8g h MET 86 Ca 0.00 0.03 -0.03 0.00 -0.28 0.00 0.00 59.70 59.42 3i8g h MET 86 Cb 0.11 0.11 -0.05 0.00 -0.80 0.00 0.00 31.60 30.97 3i8g h MET 86 CO 0.00 -0.34 -0.40 0.25 0.23 0.00 0.00 176.91 176.66 3i8g n THR 87 N -4.78 0.00 -1.20 -0.77 -2.24 -1.12 -4.90 114.28 99.27 3i8g n THR 87 Ca -0.06 -0.12 -0.19 0.00 -2.27 0.00 0.00 64.05 61.42 3i8g n THR 87 Cb 0.31 0.41 -0.12 0.00 -2.10 0.00 0.00 70.33 68.82 3i8g n THR 87 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 3i8g n LEU 88 N 0.06 5.81 -4.82 3.22 7.94 -0.23 -4.91 117.00 124.07 3i8g n LEU 88 Ca -0.01 -3.56 -0.34 0.00 -1.11 0.00 0.00 56.01 50.99 3i8g n LEU 88 Cb 0.69 -1.35 -0.06 0.00 0.53 0.00 0.00 43.42 43.22 3i8g n LEU 88 CO -0.01 1.73 0.56 -1.81 -1.11 0.00 0.00 177.39 176.74 3i8g s ASP 89 N 1.38 7.03 -0.36 1.96 1.01 -1.26 -4.80 116.67 121.62 3i8g s ASP 89 Ca 0.64 1.59 0.13 0.00 0.71 0.00 0.00 52.55 55.62 3i8g s ASP 89 Cb 0.34 -2.49 0.45 0.00 1.01 0.00 0.00 42.92 42.22 3i8g s ASP 89 CO -0.08 -0.18 1.01 0.18 0.21 0.00 0.00 175.17 176.31 3i8g n LEU 90 N -0.02 2.62 -4.73 1.23 4.32 -1.26 -5.11 117.00 114.05 3i8g n LEU 90 Ca 0.03 -4.24 -0.41 0.00 -0.02 0.00 0.00 56.01 51.37 3i8g n LEU 90 Cb 0.52 0.11 -0.04 0.00 -1.62 0.00 0.00 43.42 42.39 3i8g n LEU 90 CO 0.41 1.80 0.72 -2.16 -1.22 0.00 0.00 177.39 176.93 3i8g s PRO 91 N -3.28 4.67 -0.10 3.23 0.04 -1.26 -4.96 135.00 133.34 3i8g s PRO 91 Ca 0.35 1.57 -0.04 0.00 0.04 0.00 0.00 61.00 62.92 3i8g s PRO 91 Cb 0.44 -3.33 -0.05 0.00 0.04 0.00 0.00 34.50 31.60 3i8g s PRO 91 CO -0.04 0.19 -0.12 -2.37 0.04 0.00 0.00 177.00 174.70 3i8g n THR 92 N 2.48 0.56 -2.00 1.26 5.66 -1.26 -4.89 114.28 116.10 3i8g n THR 92 Ca 0.02 -0.16 0.00 0.00 -3.05 0.00 0.00 64.05 60.86 3i8g n THR 92 Cb 0.48 -1.42 0.00 0.00 -1.55 0.00 0.00 70.33 67.84 3i8g n THR 92 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3i8g n GLY 93 N 2.54 1.00 3.81 1.09 0.00 -1.26 -5.12 105.19 107.25 3i8g n GLY 93 Ca -0.19 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.48 3i8g n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3i8g s VAL 94 N 0.00 4.38 -0.18 1.61 1.01 -1.26 -4.83 120.40 121.12 3i8g s VAL 94 Ca 0.00 1.53 0.01 0.00 0.00 0.00 0.00 61.98 63.52 3i8g s VAL 94 Cb 0.00 -3.81 0.02 0.00 0.00 0.00 0.00 36.38 32.59 3i8g s VAL 94 CO 0.00 -0.04 -0.18 -0.70 0.00 0.00 0.00 175.10 174.18 3i8g s GLU 95 N -2.52 3.02 0.12 2.72 2.56 0.14 -4.91 118.70 119.83 3i8g s GLU 95 Ca 0.53 -0.81 0.07 0.00 0.00 0.00 0.00 54.97 54.76 3i8g s GLU 95 Cb -0.14 -2.62 -0.04 0.00 2.00 0.00 0.00 34.13 33.33 3i8g s GLU 95 CO 0.19 -0.21 -0.09 0.96 -0.56 0.00 0.00 175.26 175.55 3i8g s ILE 96 N 1.31 3.37 -0.01 -3.70 -0.00 -1.26 0.73 121.20 121.63 3i8g s ILE 96 Ca 0.05 -1.34 0.08 0.00 -0.00 0.00 0.00 60.65 59.44 3i8g s ILE 96 Cb -0.13 -2.60 -0.02 0.00 -0.00 0.00 0.00 42.46 39.71 3i8g s ILE 96 CO -0.12 0.06 -0.26 -1.61 -0.00 0.00 0.00 174.94 173.01 3i8g s GLU 97 N -2.36 2.08 0.05 0.37 0.41 0.25 -4.97 118.70 114.52 3i8g s GLU 97 Ca 0.22 -0.95 0.03 0.00 -0.41 0.00 0.00 54.97 53.87 3i8g s GLU 97 Cb -0.11 -2.04 -0.02 0.00 -1.78 0.00 0.00 34.13 30.18 3i8g s GLU 97 CO 0.14 0.56 -0.10 0.42 -0.49 0.00 0.00 175.26 175.79 3i8g s ILE 98 N -0.63 0.74 -2.35 -1.63 1.09 -1.26 -2.20 121.20 114.95 3i8g s ILE 98 Ca 0.10 -1.06 0.00 0.00 -1.10 0.00 0.00 60.65 58.59 3i8g s ILE 98 Cb -0.10 -0.75 0.00 0.00 -1.06 0.00 0.00 42.46 40.55 3i8g s ILE 98 CO -0.01 -0.26 0.00 1.17 -0.10 0.00 0.00 174.94 175.74 3i8g n LYS 99 N 1.58 -2.20 -3.70 2.79 0.00 -0.92 -5.01 118.16 110.70 3i8g n LYS 99 Ca -0.21 0.00 -0.11 0.00 0.00 0.00 0.00 58.31 57.98 3i8g n LYS 99 Cb 0.55 0.00 -0.10 0.00 0.00 0.00 0.00 35.03 35.48 3i8g n LYS 99 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.40 178.35 3i8g s THR 100 N -2.64 -0.01 0.00 3.15 -4.23 -1.26 -1.28 115.64 109.37 3i8g s THR 100 Ca 0.00 0.04 0.00 0.00 -1.18 0.00 0.00 61.69 60.55 3i8g s THR 100 Cb 0.00 -0.65 0.00 0.00 1.34 0.00 0.00 72.50 73.19 3i8g s THR 100 CO 0.00 0.02 0.00 0.55 -0.54 0.00 0.00 174.62 174.65