#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1m s ARG 2 N 0.00 2.01 0.30 2.12 0.52 -1.25 -4.72 118.95 117.94 3i1m s ARG 2 Ca 0.00 0.02 0.07 0.00 -0.52 0.00 0.00 55.73 55.30 3i1m s ARG 2 Cb 0.00 -2.00 -0.02 0.00 0.52 0.00 0.00 34.95 33.45 3i1m s ARG 2 CO 0.00 -1.52 0.35 -1.01 0.02 0.00 0.00 175.30 173.15 3i1m s HIS 3 N -3.50 3.11 -0.15 -0.53 3.76 -1.26 -2.17 115.29 114.54 3i1m s HIS 3 Ca 0.62 -0.19 -0.08 0.00 -0.15 0.00 0.00 55.06 55.25 3i1m s HIS 3 Cb -0.11 -1.76 0.06 0.00 1.11 0.00 0.00 32.58 31.87 3i1m s HIS 3 CO 0.48 0.21 0.37 0.71 -0.85 0.00 0.00 174.74 175.67 3i1m s TYR 4 N -2.17 -0.54 -0.55 1.40 2.02 0.04 -3.88 117.35 113.67 3i1m s TYR 4 Ca 0.40 1.17 -0.21 0.00 -0.37 0.00 0.00 57.07 58.06 3i1m s TYR 4 Cb -0.08 0.21 0.06 0.00 -0.40 0.00 0.00 41.96 41.75 3i1m s TYR 4 CO 0.28 -0.32 0.80 -2.00 -1.57 0.00 0.00 175.55 172.74 3i1m s GLU 5 N 1.39 3.20 -0.10 -0.62 2.12 -1.21 -0.55 118.70 122.94 3i1m s GLU 5 Ca -0.09 -0.67 -0.03 0.00 0.36 0.00 0.00 54.97 54.54 3i1m s GLU 5 Cb -0.09 -4.11 -0.03 0.00 0.26 0.00 0.00 34.13 30.16 3i1m s GLU 5 CO -0.12 -1.42 0.03 0.42 -0.54 0.00 0.00 175.26 173.63 3i1m s ILE 6 N 3.33 4.53 -0.37 -3.70 1.01 -1.26 -0.63 121.20 124.10 3i1m s ILE 6 Ca 0.22 -0.16 0.06 0.00 0.00 0.00 0.00 60.65 60.76 3i1m s ILE 6 Cb -0.17 -2.93 0.17 0.00 0.01 0.00 0.00 42.46 39.55 3i1m s ILE 6 CO 0.14 0.60 0.53 0.54 0.00 0.00 0.00 174.94 176.75 3i1m s VAL 7 N -0.83 -0.76 0.26 2.92 0.11 -0.55 0.21 120.40 121.76 3i1m s VAL 7 Ca 0.13 -0.32 -0.02 0.00 -2.93 0.00 0.00 61.98 58.83 3i1m s VAL 7 Cb -0.12 -0.42 -0.05 0.00 -1.53 0.00 0.00 36.38 34.27 3i1m s VAL 7 CO 0.02 -0.20 0.49 0.72 -3.33 0.00 0.00 175.10 172.80 3i1m s PHE 8 N 1.91 3.48 -0.02 1.54 -0.12 -0.92 -3.55 117.98 120.31 3i1m s PHE 8 Ca 0.15 0.48 0.06 0.00 -0.05 0.00 0.00 56.93 57.57 3i1m s PHE 8 Cb -0.09 -1.97 -0.02 0.00 -0.63 0.00 0.00 43.02 40.31 3i1m s PHE 8 CO -0.11 0.25 -0.21 0.00 -0.05 0.00 0.00 175.22 175.10 3i1m s MET 9 N -3.57 1.69 0.17 1.99 0.23 -1.18 -0.82 119.30 117.82 3i1m s MET 9 Ca 0.41 -0.75 0.09 0.00 -1.03 0.00 0.00 55.69 54.42 3i1m s MET 9 Cb -0.11 -1.63 -0.04 0.00 -1.53 0.00 0.00 34.83 31.52 3i1m s MET 9 CO 0.30 0.45 -0.13 0.08 -2.03 0.00 0.00 175.02 173.69 3i1m s VAL 10 N -0.49 3.00 0.24 5.16 1.01 -1.05 -1.53 120.40 126.74 3i1m s VAL 10 Ca 0.08 -1.71 -0.31 0.00 0.00 0.00 0.00 61.98 60.04 3i1m s VAL 10 Cb -0.08 -2.47 -0.12 0.00 0.00 0.00 0.00 36.38 33.71 3i1m s VAL 10 CO -0.01 -0.09 1.64 1.57 0.00 0.00 0.00 175.10 178.22 3i1m n HIS 11 N 0.17 2.71 -0.03 5.22 -0.00 -0.78 -1.21 115.22 121.30 3i1m n HIS 11 Ca -0.12 0.16 0.17 0.00 0.46 0.00 0.00 57.72 58.40 3i1m n HIS 11 Cb 0.55 -2.62 0.62 0.00 -0.12 0.00 0.00 29.99 28.42 3i1m n HIS 11 CO 0.00 0.00 0.00 -1.00 0.46 0.00 0.00 176.34 175.80 3i1m h PRO 12 N 5.80 0.14 0.28 1.57 0.13 -1.93 -0.81 132.00 137.19 3i1m h PRO 12 Ca -0.45 -0.01 -0.01 0.00 -0.87 0.00 0.00 66.00 64.66 3i1m h PRO 12 Cb 1.22 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.32 3i1m h PRO 12 CO 0.88 0.09 -0.14 -0.44 -0.23 0.00 0.00 178.00 178.16 3i1m h ASP 13 N 0.14 -0.32 -0.40 1.44 3.32 -1.95 -3.06 116.42 115.59 3i1m h ASP 13 Ca 0.26 -0.09 -0.11 0.00 0.02 0.00 0.00 57.03 57.11 3i1m h ASP 13 Cb 0.85 0.08 -0.07 0.00 0.22 0.00 0.00 39.33 40.41 3i1m h ASP 13 CO -0.04 -0.10 0.15 1.67 -1.72 0.00 0.00 179.24 179.20 3i1m n GLN 14 N -5.19 2.51 0.00 3.56 0.00 -0.84 -4.64 117.38 112.78 3i1m n GLN 14 Ca -0.10 -1.66 0.00 0.00 -0.00 0.00 0.00 57.00 55.25 3i1m n GLN 14 Cb 0.22 -1.80 0.00 0.00 0.00 0.00 0.00 30.24 28.66 3i1m n GLN 14 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.06 177.51 3i1m n SER 15 N 0.04 1.11 0.00 1.69 2.88 -0.37 -2.72 113.62 116.25 3i1m n SER 15 Ca 0.22 -1.00 0.00 0.00 -1.33 0.00 0.00 58.87 56.76 3i1m n SER 15 Cb 0.91 -0.25 0.00 0.00 -0.75 0.00 0.00 64.21 64.12 3i1m n SER 15 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 3i1m n GLU 16 N 0.55 2.96 -0.07 -1.46 4.71 -1.26 -4.49 120.64 121.58 3i1m n GLU 16 Ca 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 57.16 57.16 3i1m n GLU 16 Cb 0.20 -0.65 0.05 0.00 -1.01 0.00 0.00 31.44 30.03 3i1m n GLU 16 CO 0.00 0.00 0.00 0.94 0.09 0.00 0.00 177.13 178.16 3i1m n GLN 17 N -0.79 1.31 0.07 3.49 0.00 -1.10 -4.11 117.38 116.25 3i1m n GLN 17 Ca 0.00 -0.38 -0.12 0.00 -0.00 0.00 0.00 57.00 56.50 3i1m n GLN 17 Cb 0.00 -1.22 -0.08 0.00 0.00 0.00 0.00 30.24 28.94 3i1m n GLN 17 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.06 177.34 3i1m h VAL 18 N 0.58 0.91 -0.54 1.69 2.07 -1.79 -1.59 116.25 117.57 3i1m h VAL 18 Ca 0.00 -1.01 0.06 0.00 0.82 0.00 0.00 66.70 66.57 3i1m h VAL 18 Cb 0.29 1.46 -0.05 0.00 -1.52 0.00 0.00 31.29 31.47 3i1m h VAL 18 CO 0.02 0.21 0.25 1.55 0.02 0.00 0.00 177.57 179.62 3i1m h PRO 19 N -0.78 0.46 -0.38 1.57 0.13 -1.91 -1.54 132.00 129.54 3i1m h PRO 19 Ca -0.02 -0.03 0.07 0.00 -0.87 0.00 0.00 66.00 65.15 3i1m h PRO 19 Cb 0.52 -0.10 -0.06 0.00 0.13 0.00 0.00 31.00 31.49 3i1m h PRO 19 CO 0.04 0.30 -0.01 0.78 -0.23 0.00 0.00 178.00 178.88 3i1m h GLY 20 N 0.47 0.38 0.37 1.56 0.00 -1.81 -2.51 103.07 101.52 3i1m h GLY 20 Ca 0.25 0.05 0.12 0.00 0.00 0.00 0.00 47.33 47.75 3i1m h GLY 20 CO -0.21 -0.10 0.45 -0.33 0.00 0.00 0.00 176.54 176.36 3i1m h MET 21 N 0.10 0.68 0.23 4.80 2.86 -0.28 -1.40 114.93 121.91 3i1m h MET 21 Ca 0.19 -0.04 -0.01 0.00 -2.06 0.00 0.00 59.70 57.78 3i1m h MET 21 Cb 0.27 -0.15 0.00 0.00 0.06 0.00 0.00 31.60 31.78 3i1m h MET 21 CO -0.32 0.45 -0.11 0.82 1.06 0.00 0.00 176.91 178.81 3i1m h ILE 22 N 0.70 0.80 -0.68 -1.22 5.03 -1.01 -0.55 117.51 120.58 3i1m h ILE 22 Ca 0.43 -0.14 0.15 0.00 -0.12 0.00 0.00 64.86 65.18 3i1m h ILE 22 Cb 0.51 0.88 -0.12 0.00 -3.03 0.00 0.00 36.82 35.07 3i1m h ILE 22 CO -0.31 0.03 -0.06 -0.08 -0.68 0.00 0.00 178.15 177.05 3i1m h GLU 23 N -0.37 0.06 0.41 2.37 4.57 -1.06 0.15 114.58 120.71 3i1m h GLU 23 Ca -0.03 -0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 58.13 3i1m h GLU 23 Cb 0.29 -0.01 -0.00 0.00 -0.16 0.00 0.00 28.75 28.86 3i1m h GLU 23 CO 0.05 0.04 -0.26 0.00 -1.18 0.00 0.00 179.01 177.67 3i1m h ARG 24 N 0.07 -0.60 -0.78 1.92 -0.00 -0.97 -0.37 114.38 113.65 3i1m h ARG 24 Ca 0.35 0.04 0.18 0.00 -0.50 0.00 0.00 59.98 60.05 3i1m h ARG 24 Cb 0.58 0.14 -0.12 0.00 0.00 0.00 0.00 29.97 30.57 3i1m h ARG 24 CO -0.63 -0.40 0.22 1.88 0.00 0.00 0.00 179.97 181.04 3i1m h TYR 25 N -0.62 0.35 0.32 3.04 0.99 -0.50 -0.11 116.97 120.44 3i1m h TYR 25 Ca -0.05 0.04 -0.02 0.00 2.00 0.00 0.00 58.73 60.70 3i1m h TYR 25 Cb 0.50 -0.03 0.00 0.00 1.00 0.00 0.00 36.73 38.20 3i1m h TYR 25 CO -0.01 -0.09 -0.16 1.79 -0.00 0.00 0.00 178.16 179.70 3i1m h THR 26 N 0.29 0.70 -0.96 -2.88 1.35 -0.67 -1.50 112.91 109.24 3i1m h THR 26 Ca 0.45 -0.18 0.30 0.00 -0.55 0.00 0.00 66.41 66.43 3i1m h THR 26 Cb 0.80 0.80 -0.17 0.00 -1.73 0.00 0.00 68.15 67.86 3i1m h THR 26 CO -0.53 0.04 0.25 0.00 -0.25 0.00 0.00 175.52 175.03 3i1m h ALA 27 N 0.12 1.48 -0.24 6.62 0.00 0.68 0.36 119.26 128.27 3i1m h ALA 27 Ca -0.04 0.28 -0.18 0.00 0.00 0.00 0.00 54.91 54.96 3i1m h ALA 27 Cb 0.40 0.42 -0.00 0.00 0.00 0.00 0.00 17.79 18.61 3i1m h ALA 27 CO 0.07 -0.63 -0.58 0.00 0.00 0.00 0.00 179.25 178.12 3i1m h ALA 28 N 1.92 0.53 -0.08 0.00 0.00 -0.75 0.09 119.26 120.96 3i1m h ALA 28 Ca 0.65 -0.53 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 3i1m h ALA 28 Cb 1.46 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 19.17 3i1m h ALA 28 CO -0.78 0.69 -0.04 0.82 0.00 0.00 0.00 179.25 179.93 3i1m h ILE 29 N 0.58 1.33 0.00 0.00 5.03 0.22 -3.09 117.51 121.58 3i1m h ILE 29 Ca 0.01 -1.06 0.00 0.00 -0.12 0.00 0.00 64.86 63.68 3i1m h ILE 29 Cb 1.17 1.86 0.00 0.00 -3.03 0.00 0.00 36.82 36.82 3i1m h ILE 29 CO 0.12 0.30 0.00 0.71 -0.68 0.00 0.00 178.15 178.60 3i1m h THR 30 N -0.20 0.00 0.00 -0.27 1.35 -0.44 -1.96 112.91 111.39 3i1m h THR 30 Ca 0.02 -0.57 0.00 0.00 -0.55 0.00 0.00 66.41 65.31 3i1m h THR 30 Cb 0.49 1.54 0.00 0.00 -1.73 0.00 0.00 68.15 68.45 3i1m h THR 30 CO 0.01 0.00 0.00 1.23 -0.25 0.00 0.00 175.52 176.51 3i1m h GLY 31 N 2.61 0.00 -3.23 5.82 0.00 -0.91 -3.09 103.07 104.27 3i1m h GLY 31 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.31 3i1m h GLY 31 CO 0.00 0.00 0.02 0.00 0.00 0.00 0.00 176.54 176.56 3i1m n ALA 32 N -2.08 3.77 -2.46 3.60 0.00 -1.00 -4.88 120.51 117.46 3i1m n ALA 32 Ca 0.04 -1.69 -0.19 0.00 0.00 0.00 0.00 53.44 51.60 3i1m n ALA 32 Cb 0.49 -1.12 -0.00 0.00 0.00 0.00 0.00 19.45 18.82 3i1m n ALA 32 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3i1m n GLU 33 N 0.49 -2.02 -3.49 0.00 1.02 -1.17 -4.83 120.64 110.64 3i1m n GLU 33 Ca 0.25 0.88 -0.23 0.00 -0.02 0.00 0.00 57.16 58.04 3i1m n GLU 33 Cb 1.09 -5.42 0.02 0.00 -0.02 0.00 0.00 31.44 27.11 3i1m n GLU 33 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3i1m s GLY 34 N -2.28 2.08 -0.04 0.62 0.00 -0.77 -5.02 107.32 101.91 3i1m s GLY 34 Ca 0.05 -1.68 -0.12 0.00 0.00 0.00 0.00 44.72 42.97 3i1m s GLY 34 CO 0.06 -1.81 0.26 -1.59 0.00 0.00 0.00 173.10 170.03 3i1m s LYS 35 N -4.43 0.52 0.06 2.90 -2.85 -0.35 -3.92 119.74 111.67 3i1m s LYS 35 Ca 0.47 -0.06 -0.12 0.00 -1.00 0.00 0.00 55.97 55.26 3i1m s LYS 35 Cb -0.04 0.23 -0.06 0.00 -2.06 0.00 0.00 37.83 35.91 3i1m s LYS 35 CO 0.29 -0.12 0.43 0.96 0.10 0.00 0.00 175.35 177.00 3i1m s ILE 36 N -0.89 5.04 0.00 3.79 -4.36 -1.26 -1.40 121.20 122.11 3i1m s ILE 36 Ca -0.10 0.63 0.00 0.00 -0.26 0.00 0.00 60.65 60.93 3i1m s ILE 36 Cb -0.05 -3.68 0.00 0.00 1.25 0.00 0.00 42.46 39.98 3i1m s ILE 36 CO 0.02 0.37 0.58 1.41 0.24 0.00 0.00 174.94 177.57 3i1m n HIS 37 N 1.18 0.00 -3.51 1.37 8.25 -1.06 -4.95 115.22 116.49 3i1m n HIS 37 Ca -0.09 -0.09 -0.08 0.00 -0.26 0.00 0.00 57.72 57.19 3i1m n HIS 37 Cb 0.52 -0.01 -0.02 0.00 1.12 0.00 0.00 29.99 31.60 3i1m n HIS 37 CO 0.00 0.00 0.00 0.50 0.64 0.00 0.00 176.34 177.48 3i1m s ARG 38 N -0.19 0.78 -0.30 -0.41 6.06 -1.20 -4.67 118.95 119.03 3i1m s ARG 38 Ca 0.00 -0.26 -0.17 0.00 -2.50 0.00 0.00 55.73 52.81 3i1m s ARG 38 Cb 0.00 0.36 0.18 0.00 0.06 0.00 0.00 34.95 35.55 3i1m s ARG 38 CO 0.00 -0.34 1.14 -1.17 -2.50 0.00 0.00 175.30 172.43 3i1m s LEU 39 N -2.37 -0.27 -0.10 -0.88 2.96 -1.23 -4.44 118.68 112.35 3i1m s LEU 39 Ca 0.05 0.41 -0.03 0.00 -0.22 0.00 0.00 54.13 54.33 3i1m s LEU 39 Cb -0.01 1.36 0.05 0.00 0.50 0.00 0.00 46.19 48.09 3i1m s LEU 39 CO -0.08 -0.06 0.15 -1.61 -1.32 0.00 0.00 176.35 173.43 3i1m s GLU 40 N 1.58 0.04 -1.16 1.98 2.02 -1.04 -5.01 118.70 117.11 3i1m s GLU 40 Ca -0.06 0.48 -0.15 0.00 0.02 0.00 0.00 54.97 55.26 3i1m s GLU 40 Cb -0.03 -0.47 0.16 0.00 0.10 0.00 0.00 34.13 33.89 3i1m s GLU 40 CO -0.14 -0.36 1.39 0.34 0.02 0.00 0.00 175.26 176.50 3i1m s ASP 41 N 2.28 6.99 0.00 -0.19 3.68 -1.26 -1.50 116.67 126.66 3i1m s ASP 41 Ca 0.04 -2.81 0.04 0.00 2.13 0.00 0.00 52.55 51.94 3i1m s ASP 41 Cb -0.13 -2.41 0.20 0.00 -1.45 0.00 0.00 42.92 39.13 3i1m s ASP 41 CO -0.06 -0.81 0.86 0.79 0.13 0.00 0.00 175.17 176.07 3i1m n TRP 42 N 5.88 0.00 -4.73 -5.34 8.01 -1.01 -4.91 117.44 115.34 3i1m n TRP 42 Ca 0.35 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.54 3i1m n TRP 42 Cb 0.44 -0.19 0.00 0.00 -2.01 0.00 0.00 31.31 29.55 3i1m n TRP 42 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.69 177.09 3i1m n GLY 43 N -0.91 0.55 3.68 6.99 0.00 -1.22 -4.59 105.19 109.69 3i1m n GLY 43 Ca 0.02 -0.80 -0.40 0.00 0.00 0.00 0.00 46.02 44.84 3i1m n GLY 43 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3i1m s ARG 44 N 0.00 4.30 -0.00 1.61 0.52 -1.26 -0.89 118.95 123.23 3i1m s ARG 44 Ca 0.00 0.79 0.04 0.00 -0.52 0.00 0.00 55.73 56.04 3i1m s ARG 44 Cb 0.00 -3.54 -0.01 0.00 0.52 0.00 0.00 34.95 31.92 3i1m s ARG 44 CO 0.00 -0.18 -0.14 0.50 0.02 0.00 0.00 175.30 175.51 3i1m s ARG 45 N 1.66 1.07 0.31 3.54 3.52 0.11 -4.88 118.95 124.28 3i1m s ARG 45 Ca 0.33 -0.53 -0.29 0.00 -0.13 0.00 0.00 55.73 55.12 3i1m s ARG 45 Cb -0.16 -1.04 -0.10 0.00 -1.56 0.00 0.00 34.95 32.09 3i1m s ARG 45 CO 0.13 0.28 1.29 -1.14 -0.81 0.00 0.00 175.30 175.05 3i1m s GLN 46 N -0.45 4.39 0.55 5.12 2.00 -1.26 -1.16 119.66 128.86 3i1m s GLN 46 Ca 0.05 2.15 -0.08 0.00 -2.00 0.00 0.00 55.36 55.48 3i1m s GLN 46 Cb -0.06 -3.10 -0.03 0.00 0.80 0.00 0.00 33.01 30.62 3i1m s GLN 46 CO -0.00 -0.15 0.90 -0.51 -0.50 0.00 0.00 175.29 175.02 3i1m s LEU 47 N -1.51 3.42 0.08 3.68 1.43 -1.26 -4.82 118.68 119.69 3i1m s LEU 47 Ca 0.50 1.10 -0.12 0.00 -1.03 0.00 0.00 54.13 54.58 3i1m s LEU 47 Cb -0.39 -4.08 -0.23 0.00 0.03 0.00 0.00 46.19 41.53 3i1m s LEU 47 CO 0.49 -0.76 1.18 0.00 0.23 0.00 0.00 176.35 177.50 3i1m h ALA 48 N -0.05 0.13 -2.32 4.21 0.00 -2.03 -3.46 119.26 115.74 3i1m h ALA 48 Ca -0.46 -0.73 -0.25 0.00 0.00 0.00 0.00 54.91 53.48 3i1m h ALA 48 Cb 1.21 0.06 -0.15 0.00 0.00 0.00 0.00 17.79 18.90 3i1m h ALA 48 CO 0.62 0.72 -0.70 1.52 0.00 0.00 0.00 179.25 181.40 3i1m s TYR 49 N -3.19 0.94 -1.14 0.00 1.13 -1.26 -5.09 117.35 108.74 3i1m s TYR 49 Ca -0.09 -0.85 -0.21 0.00 -1.41 0.00 0.00 57.07 54.51 3i1m s TYR 49 Cb 0.07 -0.53 0.06 0.00 -1.10 0.00 0.00 41.96 40.46 3i1m s TYR 49 CO 0.92 -0.10 1.57 -2.14 -2.51 0.00 0.00 175.55 173.28 3i1m s PRO 50 N -3.62 3.77 -0.02 -3.49 0.02 -1.26 -4.95 135.00 125.44 3i1m s PRO 50 Ca 0.11 -1.53 -0.30 0.00 0.02 0.00 0.00 61.00 59.30 3i1m s PRO 50 Cb 0.03 -5.43 -0.05 0.00 0.02 0.00 0.00 34.50 29.08 3i1m s PRO 50 CO -0.03 -2.22 1.39 -1.50 -0.33 0.00 0.00 177.00 174.30 3i1m s ILE 51 N 4.58 3.80 -0.16 2.83 2.07 -1.26 -3.10 121.20 129.96 3i1m s ILE 51 Ca 0.49 1.15 0.00 0.00 -1.41 0.00 0.00 60.65 60.88 3i1m s ILE 51 Cb 0.02 -3.74 0.00 0.00 0.13 0.00 0.00 42.46 38.87 3i1m s ILE 51 CO -0.02 -0.02 0.00 -3.20 -1.91 0.00 0.00 174.94 169.79 3i1m n ASN 52 N 5.59 -4.20 0.00 4.50 2.85 -1.26 -4.63 115.26 118.12 3i1m n ASN 52 Ca 0.13 0.04 0.00 0.00 -0.11 0.00 0.00 54.58 54.64 3i1m n ASN 52 Cb 0.44 -1.83 0.00 0.00 1.24 0.00 0.00 39.78 39.63 3i1m n ASN 52 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 3i1m n LYS 53 N -1.61 0.00 -1.94 1.20 3.00 -1.18 -5.09 118.16 112.55 3i1m n LYS 53 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.29 3i1m n LYS 53 Cb 0.22 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.25 3i1m n LYS 53 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.40 177.29 3i1m n LEU 54 N -1.16 -5.71 -4.88 3.14 -0.00 -1.26 -5.00 117.00 102.12 3i1m n LEU 54 Ca 0.00 2.88 -0.30 0.00 -0.00 0.00 0.00 56.01 58.59 3i1m n LEU 54 Cb 0.00 -2.94 0.03 0.00 -0.00 0.00 0.00 43.42 40.51 3i1m n LEU 54 CO 0.00 -1.70 0.71 -1.38 -0.00 0.00 0.00 177.39 175.02 3i1m s HIS 55 N -0.47 3.43 0.00 1.96 0.00 -1.26 -4.59 115.29 114.36 3i1m s HIS 55 Ca 0.00 1.08 0.00 0.00 -3.00 0.00 0.00 55.06 53.14 3i1m s HIS 55 Cb 0.00 -2.88 0.00 0.00 -4.00 0.00 0.00 32.58 25.70 3i1m s HIS 55 CO 0.00 -0.94 0.00 1.63 -1.00 0.00 0.00 174.74 174.43 3i1m n LYS 56 N -2.84 0.00 -3.74 -0.38 5.02 -1.26 -4.89 118.16 110.07 3i1m n LYS 56 Ca 0.06 0.05 -0.10 0.00 -2.02 0.00 0.00 58.31 56.31 3i1m n LYS 56 Cb 0.56 0.00 -0.04 0.00 -0.02 0.00 0.00 35.03 35.53 3i1m n LYS 56 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3i1m s ALA 57 N -0.65 -0.81 -1.00 7.82 0.00 -0.31 -4.38 121.76 122.44 3i1m s ALA 57 Ca 0.00 -0.27 -0.14 0.00 0.00 0.00 0.00 51.96 51.55 3i1m s ALA 57 Cb 0.00 0.82 0.20 0.00 0.00 0.00 0.00 23.12 24.14 3i1m s ALA 57 CO 0.00 -0.75 1.07 -1.58 0.00 0.00 0.00 175.76 174.50 3i1m s HIS 58 N -3.87 3.68 0.43 0.00 2.46 -0.35 0.05 115.29 117.70 3i1m s HIS 58 Ca 0.09 -2.05 -0.25 0.00 0.47 0.00 0.00 55.06 53.32 3i1m s HIS 58 Cb 0.00 -4.03 -0.08 0.00 -0.13 0.00 0.00 32.58 28.34 3i1m s HIS 58 CO -0.04 -1.18 1.28 0.71 -2.47 0.00 0.00 174.74 173.04 3i1m s TYR 59 N 0.70 2.77 -0.03 3.88 1.51 -0.06 -2.51 117.35 123.60 3i1m s TYR 59 Ca 0.29 1.43 -0.00 0.00 -1.01 0.00 0.00 57.07 57.78 3i1m s TYR 59 Cb -0.07 -3.62 0.03 0.00 -0.11 0.00 0.00 41.96 38.18 3i1m s TYR 59 CO -0.07 -2.06 0.02 0.08 -1.11 0.00 0.00 175.55 172.41 3i1m s VAL 60 N -1.32 0.03 0.07 0.71 1.01 0.00 -2.41 120.40 118.50 3i1m s VAL 60 Ca 0.60 0.21 0.01 0.00 0.00 0.00 0.00 61.98 62.80 3i1m s VAL 60 Cb -0.36 -0.18 -0.04 0.00 0.00 0.00 0.00 36.38 35.79 3i1m s VAL 60 CO 0.46 0.14 0.18 -0.22 0.00 0.00 0.00 175.10 175.65 3i1m s LEU 61 N 1.32 4.20 0.00 3.92 2.96 -0.56 -2.16 118.68 128.36 3i1m s LEU 61 Ca -0.06 0.18 0.00 0.00 -0.22 0.00 0.00 54.13 54.03 3i1m s LEU 61 Cb -0.13 -2.82 0.00 0.00 0.50 0.00 0.00 46.19 43.74 3i1m s LEU 61 CO -0.03 0.16 0.00 0.80 -1.32 0.00 0.00 176.35 175.97 3i1m n MET 62 N 0.28 0.00 -2.22 1.98 1.56 0.13 -2.50 117.12 116.35 3i1m n MET 62 Ca -0.06 0.00 -0.03 0.00 -0.27 0.00 0.00 57.70 57.33 3i1m n MET 62 Cb 0.51 0.00 -0.03 0.00 2.15 0.00 0.00 33.22 35.86 3i1m n MET 62 CO 0.00 0.00 0.00 0.09 -0.73 0.00 0.00 175.97 175.33 3i1m n ASN 63 N -1.33 -1.97 -3.77 6.12 4.13 -1.19 -3.52 115.26 113.73 3i1m n ASN 63 Ca 0.00 1.03 -0.13 0.00 1.68 0.00 0.00 54.58 57.16 3i1m n ASN 63 Cb 0.00 -4.04 -0.12 0.00 -1.54 0.00 0.00 39.78 34.08 3i1m n ASN 63 CO 0.00 0.00 0.00 -0.69 0.28 0.00 0.00 177.26 176.85 3i1m s VAL 64 N -0.46 -0.01 -0.43 2.41 1.01 0.29 -2.58 120.40 120.63 3i1m s VAL 64 Ca -0.17 0.03 -0.17 0.00 0.00 0.00 0.00 61.98 61.67 3i1m s VAL 64 Cb 0.01 -0.38 0.03 0.00 0.00 0.00 0.00 36.38 36.04 3i1m s VAL 64 CO 0.46 0.01 0.46 -0.70 0.00 0.00 0.00 175.10 175.33 3i1m s GLU 65 N 0.40 3.10 0.04 2.72 2.12 -0.50 -0.78 118.70 125.81 3i1m s GLU 65 Ca -0.02 -0.78 -0.22 0.00 0.36 0.00 0.00 54.97 54.31 3i1m s GLU 65 Cb -0.04 -3.98 0.05 0.00 0.26 0.00 0.00 34.13 30.42 3i1m s GLU 65 CO -0.02 -0.89 0.50 0.00 -0.54 0.00 0.00 175.26 174.31 3i1m s ALA 66 N 2.17 -1.28 0.56 6.30 0.00 -0.92 -1.21 121.76 127.37 3i1m s ALA 66 Ca 0.12 0.57 -0.21 0.00 0.00 0.00 0.00 51.96 52.44 3i1m s ALA 66 Cb -0.17 0.36 -0.04 0.00 0.00 0.00 0.00 23.12 23.27 3i1m s ALA 66 CO 0.13 -0.49 1.28 -1.25 0.00 0.00 0.00 175.76 175.43 3i1m s PRO 67 N -2.40 3.13 0.00 0.00 0.04 -1.26 -3.80 135.00 130.71 3i1m s PRO 67 Ca -0.06 2.02 0.00 0.00 0.04 0.00 0.00 61.00 63.01 3i1m s PRO 67 Cb -0.01 -2.14 0.00 0.00 0.04 0.00 0.00 34.50 32.39 3i1m s PRO 67 CO -0.01 -1.14 0.42 0.00 0.04 0.00 0.00 177.00 176.31 3i1m n GLN 68 N -1.20 0.31 0.00 4.56 0.00 -1.26 -3.32 117.38 116.48 3i1m n GLN 68 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 57.00 57.11 3i1m n GLN 68 Cb 0.47 -1.34 0.00 0.00 0.00 0.00 0.00 30.24 29.37 3i1m n GLN 68 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.06 175.15 3i1m n GLU 69 N 1.18 0.00 -0.38 2.61 0.00 -1.26 -4.62 120.64 118.16 3i1m n GLU 69 Ca 0.00 0.00 0.35 0.00 0.00 0.00 0.00 57.16 57.51 3i1m n GLU 69 Cb 0.16 -0.02 0.70 0.00 0.00 0.00 0.00 31.44 32.27 3i1m n GLU 69 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 177.13 176.74 3i1m h VAL 70 N 0.00 0.35 -0.80 6.31 -1.51 -1.94 0.44 116.25 119.11 3i1m h VAL 70 Ca 0.00 -0.03 0.12 0.00 -1.23 0.00 0.00 66.70 65.56 3i1m h VAL 70 Cb 0.00 0.25 -0.08 0.00 -2.13 0.00 0.00 31.29 29.33 3i1m h VAL 70 CO 0.00 0.02 0.42 -0.29 -1.23 0.00 0.00 177.57 176.48 3i1m h ILE 71 N 0.09 0.80 -0.03 7.19 6.09 -1.83 0.16 117.51 129.98 3i1m h ILE 71 Ca 0.65 -0.22 -0.03 0.00 -1.37 0.00 0.00 64.86 63.88 3i1m h ILE 71 Cb 2.33 0.09 0.00 0.00 0.47 0.00 0.00 36.82 39.71 3i1m h ILE 71 CO -0.12 0.12 -0.10 -0.78 -3.07 0.00 0.00 178.15 174.21 3i1m h ASP 72 N 0.65 0.13 -1.24 2.19 3.58 -0.38 -2.48 116.42 118.88 3i1m h ASP 72 Ca 0.41 -0.63 0.39 0.00 0.42 0.00 0.00 57.03 57.62 3i1m h ASP 72 Cb 0.50 -0.04 -0.12 0.00 1.72 0.00 0.00 39.33 41.39 3i1m h ASP 72 CO -0.31 0.74 0.80 -0.08 -2.88 0.00 0.00 179.24 177.51 3i1m h GLU 73 N -0.47 0.15 -0.04 0.28 4.81 -1.01 0.69 114.58 118.99 3i1m h GLU 73 Ca -0.00 -0.01 -0.19 0.00 -0.13 0.00 0.00 59.36 59.03 3i1m h GLU 73 Cb 0.73 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.07 3i1m h GLU 73 CO 0.02 0.10 -0.79 1.25 -0.73 0.00 0.00 179.01 178.86 3i1m h LEU 74 N 0.16 0.40 -1.08 1.64 5.85 -0.38 -3.03 115.31 118.87 3i1m h LEU 74 Ca 0.77 -0.28 -0.09 0.00 0.84 0.00 0.00 57.88 59.11 3i1m h LEU 74 Cb 2.31 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 43.20 3i1m h LEU 74 CO -0.40 1.04 -0.35 -0.33 -0.34 0.00 0.00 178.44 178.06 3i1m h GLU 75 N 0.21 0.20 0.04 1.25 5.08 0.81 -2.75 114.58 119.42 3i1m h GLU 75 Ca -0.04 -0.08 -0.08 0.00 -1.00 0.00 0.00 59.36 58.16 3i1m h GLU 75 Cb 1.38 -0.01 0.01 0.00 0.50 0.00 0.00 28.75 30.63 3i1m h GLU 75 CO 0.13 0.53 -0.34 1.79 -1.00 0.00 0.00 179.01 180.12 3i1m h THR 76 N 0.17 1.62 -0.11 1.13 1.35 -1.37 -3.23 112.91 112.46 3i1m h THR 76 Ca 0.02 -2.26 0.03 0.00 -0.55 0.00 0.00 66.41 63.66 3i1m h THR 76 Cb 0.71 3.10 -0.00 0.00 -1.73 0.00 0.00 68.15 70.22 3i1m h THR 76 CO 0.05 0.61 0.13 0.71 -0.25 0.00 0.00 175.52 176.78 3i1m h THR 77 N -0.62 0.48 0.00 6.82 1.35 -1.55 0.75 112.91 120.15 3i1m h THR 77 Ca -0.05 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.81 3i1m h THR 77 Cb 1.20 0.90 0.00 0.00 -1.73 0.00 0.00 68.15 68.52 3i1m h THR 77 CO 0.07 0.00 0.00 -0.26 -0.25 0.00 0.00 175.52 175.08 3i1m h PHE 78 N 0.00 0.00 0.00 4.73 0.05 -1.50 -1.64 116.94 118.58 3i1m h PHE 78 Ca 0.05 0.00 -0.09 0.00 3.82 0.00 0.00 57.97 61.75 3i1m h PHE 78 Cb 0.31 0.00 -0.01 0.00 2.00 0.00 0.00 35.95 38.25 3i1m h PHE 78 CO 0.00 0.00 -1.27 0.54 -0.18 0.00 0.00 178.31 177.40 3i1m n ARG 79 N -2.66 0.54 -0.58 1.51 5.12 0.22 -4.36 116.66 116.46 3i1m n ARG 79 Ca 0.01 0.23 0.46 0.00 -1.93 0.00 0.00 57.85 56.63 3i1m n ARG 79 Cb 0.26 -1.45 0.75 0.00 -1.16 0.00 0.00 32.46 30.86 3i1m n ARG 79 CO 0.00 0.00 0.00 0.35 -1.93 0.00 0.00 177.63 176.05 3i1m h PHE 80 N -1.00 0.22 -3.40 -1.55 3.57 -0.47 -3.37 116.94 110.94 3i1m h PHE 80 Ca -0.13 0.01 -0.60 0.00 3.53 0.00 0.00 57.97 60.77 3i1m h PHE 80 Cb 1.10 -0.05 -0.10 0.00 2.79 0.00 0.00 35.95 39.68 3i1m h PHE 80 CO -0.36 -0.11 0.35 1.21 -2.23 0.00 0.00 178.31 177.18 3i1m s ASN 81 N -4.18 6.69 0.38 0.41 3.84 -0.62 -4.92 114.94 116.54 3i1m s ASN 81 Ca -0.06 0.77 0.20 0.00 0.21 0.00 0.00 52.86 53.98 3i1m s ASN 81 Cb 0.28 -2.40 0.64 0.00 -0.55 0.00 0.00 41.25 39.22 3i1m s ASN 81 CO 0.86 -0.52 1.71 0.44 -2.79 0.00 0.00 177.10 176.79 3i1m h ASP 82 N 7.94 0.00 -0.52 -4.21 3.32 -1.90 -3.24 116.42 117.81 3i1m h ASP 82 Ca -0.25 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 56.76 3i1m h ASP 82 Cb 1.10 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.63 3i1m h ASP 82 CO 0.85 0.34 0.17 0.00 -1.72 0.00 0.00 179.24 178.88 3i1m h ALA 83 N 1.66 0.68 -2.33 3.45 0.00 -1.93 -3.41 119.26 117.37 3i1m h ALA 83 Ca -0.00 -0.18 -0.60 0.00 0.00 0.00 0.00 54.91 54.12 3i1m h ALA 83 Cb 0.94 -0.20 -0.10 0.00 0.00 0.00 0.00 17.79 18.43 3i1m h ALA 83 CO 0.04 0.33 0.33 0.54 0.00 0.00 0.00 179.25 180.50 3i1m s VAL 84 N -5.43 4.87 0.60 0.00 0.11 -1.22 -1.86 120.40 117.46 3i1m s VAL 84 Ca -0.13 1.25 0.04 0.00 -2.93 0.00 0.00 61.98 60.21 3i1m s VAL 84 Cb 0.12 -4.07 0.08 0.00 -1.53 0.00 0.00 36.38 30.98 3i1m s VAL 84 CO 0.79 -0.12 0.83 0.27 -3.33 0.00 0.00 175.10 173.54 3i1m s ILE 85 N 2.78 2.36 0.00 7.04 -4.36 -0.58 -4.85 121.20 123.59 3i1m s ILE 85 Ca 0.31 -0.79 0.00 0.00 -0.26 0.00 0.00 60.65 59.91 3i1m s ILE 85 Cb -0.15 -2.58 0.00 0.00 1.25 0.00 0.00 42.46 40.99 3i1m s ILE 85 CO 0.10 0.00 0.00 -1.14 0.24 0.00 0.00 174.94 174.14 3i1m n ARG 86 N -2.42 0.00 -4.47 0.37 0.00 -1.26 -3.78 116.66 105.10 3i1m n ARG 86 Ca 0.13 0.00 -0.31 0.00 -0.00 0.00 0.00 57.85 57.66 3i1m n ARG 86 Cb 0.60 0.00 -0.04 0.00 0.00 0.00 0.00 32.46 33.02 3i1m n ARG 86 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.63 176.09 3i1m s SER 87 N 0.00 4.33 -0.30 6.15 1.04 -1.26 -3.11 113.70 120.56 3i1m s SER 87 Ca 0.00 -1.56 -0.16 0.00 0.48 0.00 0.00 55.95 54.71 3i1m s SER 87 Cb 0.00 0.64 0.17 0.00 0.10 0.00 0.00 66.02 66.93 3i1m s SER 87 CO 0.00 -1.02 1.06 -0.32 0.98 0.00 0.00 173.24 173.94 3i1m s MET 88 N -4.06 0.25 -0.06 4.02 0.00 -1.23 -4.97 119.30 113.25 3i1m s MET 88 Ca 0.12 0.54 0.03 0.00 0.00 0.00 0.00 55.69 56.38 3i1m s MET 88 Cb -0.01 0.22 -0.02 0.00 0.00 0.00 0.00 34.83 35.02 3i1m s MET 88 CO 0.07 -0.07 -0.14 0.54 0.00 0.00 0.00 175.02 175.42 3i1m s VAL 89 N 1.89 3.08 0.00 10.11 0.11 -1.26 -1.48 120.40 132.85 3i1m s VAL 89 Ca -0.05 -0.71 0.00 0.00 -2.93 0.00 0.00 61.98 58.29 3i1m s VAL 89 Cb -0.04 -2.21 0.00 0.00 -1.53 0.00 0.00 36.38 32.59 3i1m s VAL 89 CO -0.16 0.59 0.00 0.23 -3.33 0.00 0.00 175.10 172.43 3i1m n MET 90 N 2.42 2.44 0.00 1.54 2.81 0.19 -4.94 117.12 121.58 3i1m n MET 90 Ca -0.17 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.72 3i1m n MET 90 Cb 0.52 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 33.03 3i1m n MET 90 CO 0.00 0.00 0.00 -2.13 1.51 0.00 0.00 175.97 175.35 3i1m n ARG 91 N 0.00 1.27 0.00 0.03 3.00 -1.26 -4.06 116.66 115.64 3i1m n ARG 91 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 3i1m n ARG 91 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.46 3i1m n ARG 91 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.63 180.04 3i1m n THR 92 N -0.65 0.00 -3.92 5.15 -1.04 -1.25 -3.07 114.28 109.50 3i1m n THR 92 Ca 0.00 0.00 -0.31 0.00 -2.04 0.00 0.00 64.05 61.70 3i1m n THR 92 Cb 0.00 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.51 3i1m n THR 92 CO 0.00 0.00 0.00 2.29 -0.64 0.00 0.00 175.07 176.72 3i1m n LYS 93 N 0.00 -4.23 0.00 -2.82 2.85 -1.26 -4.40 118.16 108.30 3i1m n LYS 93 Ca 0.00 0.49 0.00 0.00 -1.05 0.00 0.00 58.31 57.75 3i1m n LYS 93 Cb 0.00 -5.30 0.00 0.00 -0.65 0.00 0.00 35.03 29.08 3i1m n LYS 93 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 3i1m n HIS 94 N -4.43 0.00 -1.09 5.58 8.25 -1.26 -5.02 115.22 117.25 3i1m n HIS 94 Ca 0.05 0.00 -0.30 0.00 -0.26 0.00 0.00 57.72 57.20 3i1m n HIS 94 Cb 0.51 -1.23 0.13 0.00 1.12 0.00 0.00 29.99 30.52 3i1m n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3i1m s ALA 95 N -1.12 1.68 0.43 -1.41 0.00 -1.26 -5.04 121.76 115.04 3i1m s ALA 95 Ca 0.00 0.18 0.04 0.00 0.00 0.00 0.00 51.96 52.18 3i1m s ALA 95 Cb 0.00 -3.28 -0.02 0.00 0.00 0.00 0.00 23.12 19.83 3i1m s ALA 95 CO 0.00 -2.29 0.13 0.14 0.00 0.00 0.00 175.76 173.74 3i1m s VAL 96 N -2.84 0.56 -0.10 0.00 -7.23 -1.26 -5.16 120.40 104.37 3i1m s VAL 96 Ca 0.63 -2.00 -0.14 0.00 -1.81 0.00 0.00 61.98 58.66 3i1m s VAL 96 Cb -0.19 -2.29 0.03 0.00 0.56 0.00 0.00 36.38 34.50 3i1m s VAL 96 CO 0.57 0.00 0.37 -0.89 -0.31 0.00 0.00 175.10 174.84 3i1m s THR 97 N -3.17 0.02 0.00 5.32 2.01 -1.26 -4.57 115.64 113.99 3i1m s THR 97 Ca 0.21 -0.14 0.00 0.00 0.31 0.00 0.00 61.69 62.07 3i1m s THR 97 Cb 0.02 -0.58 0.00 0.00 0.01 0.00 0.00 72.50 71.95 3i1m s THR 97 CO 0.14 -0.08 0.00 -1.84 -0.69 0.00 0.00 174.62 172.15 3i1m n GLU 98 N 2.32 0.00 0.00 4.92 0.28 -1.26 -5.06 120.64 121.85 3i1m n GLU 98 Ca -0.16 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.84 3i1m n GLU 98 Cb 0.57 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.44 3i1m n GLU 98 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 3i1m n ALA 99 N 7.42 0.00 -0.39 -1.84 0.00 -1.26 -5.05 120.51 119.39 3i1m n ALA 99 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3i1m n ALA 99 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3i1m n ALA 99 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93