#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3aei h GLU 2 N 0.00 0.87 -0.60 2.12 9.09 -2.05 -1.82 114.58 122.18 3aei h GLU 2 Ca 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 59.36 59.36 3aei h GLU 2 Cb 0.00 -0.20 -0.03 0.00 -1.65 0.00 0.00 28.75 26.87 3aei h GLU 2 CO 0.00 0.57 0.38 0.00 0.05 0.00 0.00 179.01 180.01 3aei h ALA 3 N 1.58 1.54 -0.19 1.06 0.00 -2.03 -0.56 119.26 120.65 3aei h ALA 3 Ca 0.27 -0.06 -0.19 0.00 0.00 0.00 0.00 54.91 54.94 3aei h ALA 3 Cb -0.00 -0.24 0.01 0.00 0.00 0.00 0.00 17.79 17.55 3aei h ALA 3 CO -0.07 0.42 -0.61 0.28 0.00 0.00 0.00 179.25 179.26 3aei h VAL 4 N 0.82 1.30 -0.62 0.00 2.07 -1.78 -1.43 116.25 116.61 3aei h VAL 4 Ca 0.22 -1.82 -0.04 0.00 0.82 0.00 0.00 66.70 65.87 3aei h VAL 4 Cb -0.06 1.89 -0.03 0.00 -1.52 0.00 0.00 31.29 31.57 3aei h VAL 4 CO -0.04 0.58 0.22 -0.09 0.02 0.00 0.00 177.57 178.26 3aei h ARG 5 N 0.48 0.93 -0.53 1.57 2.43 -1.15 -1.70 114.38 116.41 3aei h ARG 5 Ca -0.02 -0.18 -0.06 0.00 -0.81 0.00 0.00 59.98 58.90 3aei h ARG 5 Cb 1.23 -0.14 -0.02 0.00 -0.42 0.00 0.00 29.97 30.61 3aei h ARG 5 CO 0.13 0.81 0.07 0.00 -1.51 0.00 0.00 179.97 179.46 3aei h ALA 6 N 1.08 1.12 -0.61 2.80 0.00 -1.01 -1.17 119.26 121.47 3aei h ALA 6 Ca 0.20 -0.24 -0.08 0.00 0.00 0.00 0.00 54.91 54.79 3aei h ALA 6 Cb 0.24 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 3aei h ALA 6 CO -0.01 0.57 0.05 -0.92 0.00 0.00 0.00 179.25 178.95 3aei h TYR 7 N 0.80 1.10 -0.52 0.00 3.20 -0.80 0.59 116.97 121.34 3aei h TYR 7 Ca 0.16 -0.16 -0.06 0.00 3.14 0.00 0.00 58.73 61.81 3aei h TYR 7 Cb 0.39 -0.30 -0.02 0.00 1.54 0.00 0.00 36.73 38.34 3aei h TYR 7 CO 0.02 0.95 0.08 1.49 -1.64 0.00 0.00 178.16 179.06 3aei h GLU 8 N 0.96 0.87 -0.51 1.82 4.57 -0.88 -0.45 114.58 120.97 3aei h GLU 8 Ca 0.18 -0.24 -0.07 0.00 -1.18 0.00 0.00 59.36 58.06 3aei h GLU 8 Cb 0.48 -0.10 -0.02 0.00 -0.16 0.00 0.00 28.75 28.94 3aei h GLU 8 CO 0.02 0.86 0.05 -0.07 -1.18 0.00 0.00 179.01 178.69 3aei h LEU 9 N 0.75 0.78 -0.86 1.64 3.38 -0.84 -1.55 115.31 118.62 3aei h LEU 9 Ca 0.16 -0.17 -0.10 0.00 0.09 0.00 0.00 57.88 57.85 3aei h LEU 9 Cb 0.42 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.95 3aei h LEU 9 CO 0.01 0.82 -0.25 1.56 0.09 0.00 0.00 178.44 180.68 3aei h GLN 10 N 0.78 0.57 -0.28 1.13 4.20 -0.25 0.33 115.11 121.58 3aei h GLN 10 Ca 0.16 -0.22 -0.02 0.00 0.06 0.00 0.00 58.65 58.63 3aei h GLN 10 Cb 0.40 -0.03 -0.01 0.00 0.30 0.00 0.00 27.48 28.14 3aei h GLN 10 CO 0.01 0.77 0.09 -0.07 -0.67 0.00 0.00 178.83 178.96 3aei h LEU 11 N 0.50 0.41 -0.65 1.46 3.38 -0.68 -0.41 115.31 119.32 3aei h LEU 11 Ca 0.07 -0.21 -0.04 0.00 0.09 0.00 0.00 57.88 57.80 3aei h LEU 11 Cb 0.69 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.30 3aei h LEU 11 CO 0.05 0.51 0.26 -0.08 0.09 0.00 0.00 178.44 179.27 3aei h GLU 12 N 0.29 0.96 -0.55 1.13 4.81 -0.91 -2.35 114.58 117.96 3aei h GLU 12 Ca 0.09 -0.17 -0.04 0.00 -0.13 0.00 0.00 59.36 59.11 3aei h GLU 12 Cb 0.24 -0.16 -0.02 0.00 0.63 0.00 0.00 28.75 29.44 3aei h GLU 12 CO -0.00 0.81 0.20 1.25 -0.73 0.00 0.00 179.01 180.53 3aei h LEU 13 N 0.91 0.78 -0.76 1.64 5.85 -0.73 -1.40 115.31 121.60 3aei h LEU 13 Ca 0.22 -0.19 -0.01 0.00 0.84 0.00 0.00 57.88 58.74 3aei h LEU 13 Cb 0.20 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 40.99 3aei h LEU 13 CO -0.02 0.75 0.45 -0.61 -0.34 0.00 0.00 178.44 178.67 3aei h GLN 14 N 0.76 1.04 -0.48 1.25 -0.00 -0.89 0.96 115.11 117.75 3aei h GLN 14 Ca 0.18 -0.10 -0.12 0.00 -0.00 0.00 0.00 58.65 58.61 3aei h GLN 14 Cb 0.23 -0.21 -0.02 0.00 0.00 0.00 0.00 27.48 27.48 3aei h GLN 14 CO -0.01 0.75 -0.17 1.96 0.00 0.00 0.00 178.83 181.36 3aei h GLN 15 N 1.04 0.94 -0.36 1.69 4.20 -1.13 -0.38 115.11 121.11 3aei h GLN 15 Ca 0.27 -0.36 -0.07 0.00 0.06 0.00 0.00 58.65 58.54 3aei h GLN 15 Cb -0.02 -0.05 -0.01 0.00 0.30 0.00 0.00 27.48 27.70 3aei h GLN 15 CO -0.05 1.02 -0.07 0.82 -0.67 0.00 0.00 178.83 179.89 3aei h ILE 16 N 0.82 1.27 -0.60 2.54 2.04 -0.97 -2.45 117.51 120.17 3aei h ILE 16 Ca 0.12 -1.12 -0.09 0.00 1.00 0.00 0.00 64.86 64.78 3aei h ILE 16 Cb 0.72 1.26 -0.02 0.00 -0.74 0.00 0.00 36.82 38.04 3aei h ILE 16 CO 0.05 0.37 0.03 0.03 0.00 0.00 0.00 178.15 178.63 3aei h ARG 17 N 0.48 1.02 -0.45 2.37 3.08 -0.62 0.14 114.38 120.40 3aei h ARG 17 Ca 0.09 -0.30 -0.02 0.00 0.07 0.00 0.00 59.98 59.82 3aei h ARG 17 Cb 0.56 -0.11 -0.02 0.00 0.08 0.00 0.00 29.97 30.49 3aei h ARG 17 CO 0.03 0.99 0.19 1.15 -1.07 0.00 0.00 179.97 181.26 3aei h THR 18 N 0.94 1.20 -0.16 2.04 2.02 -1.00 0.25 112.91 118.19 3aei h THR 18 Ca 0.17 -0.58 -0.01 0.00 0.77 0.00 0.00 66.41 66.76 3aei h THR 18 Cb 0.51 0.75 -0.01 0.00 -1.74 0.00 0.00 68.15 67.66 3aei h THR 18 CO 0.02 0.22 0.05 0.25 0.37 0.00 0.00 175.52 176.43 3aei h LEU 19 N 0.58 0.23 -0.94 2.58 5.85 -1.18 -2.14 115.31 120.30 3aei h LEU 19 Ca 0.15 -0.20 -0.00 0.00 0.84 0.00 0.00 57.88 58.66 3aei h LEU 19 Cb 0.16 -0.06 -0.05 0.00 0.37 0.00 0.00 40.66 41.09 3aei h LEU 19 CO -0.02 0.38 0.58 -0.09 -0.34 0.00 0.00 178.44 178.95 3aei h ARG 20 N 0.08 1.28 -0.04 1.25 1.12 -0.39 -1.55 114.38 116.12 3aei h ARG 20 Ca 0.05 -0.11 -0.10 0.00 -1.11 0.00 0.00 59.98 58.71 3aei h ARG 20 Cb 0.23 -0.27 -0.01 0.00 -0.01 0.00 0.00 29.97 29.90 3aei h ARG 20 CO -0.00 0.89 -0.44 1.96 -3.11 0.00 0.00 179.97 179.27 3aei h GLN 21 N 1.30 0.09 -0.33 0.20 4.20 -0.42 -1.44 115.11 118.70 3aei h GLN 21 Ca 0.34 -0.04 -0.07 0.00 0.06 0.00 0.00 58.65 58.94 3aei h GLN 21 Cb -0.07 -0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.70 3aei h GLN 21 CO -0.06 0.51 -0.05 1.03 -0.67 0.00 0.00 178.83 179.59 3aei h SER 22 N 0.07 0.62 -0.30 1.46 0.87 -0.73 -1.05 113.55 114.49 3aei h SER 22 Ca 0.00 -0.34 -0.11 0.00 -1.23 0.00 0.00 61.79 60.11 3aei h SER 22 Cb 0.80 -0.17 -0.02 0.00 -0.44 0.00 0.00 62.40 62.58 3aei h SER 22 CO 0.06 0.82 -0.20 -0.07 -0.53 0.00 0.00 176.83 176.91 3aei h LEU 23 N 0.41 0.78 -0.67 2.23 3.38 -1.07 -2.12 115.31 118.24 3aei h LEU 23 Ca 0.09 -0.27 -0.07 0.00 0.09 0.00 0.00 57.88 57.72 3aei h LEU 23 Cb 0.53 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.04 3aei h LEU 23 CO 0.03 0.96 0.15 -0.33 0.09 0.00 0.00 178.44 179.34 3aei h GLU 24 N 0.68 1.08 -0.00 1.13 5.08 -1.08 -0.33 114.58 121.14 3aei h GLU 24 Ca 0.10 -0.27 -0.00 0.00 -1.00 0.00 0.00 59.36 58.19 3aei h GLU 24 Cb 0.70 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 29.81 3aei h GLU 24 CO 0.05 0.97 0.00 1.25 -1.00 0.00 0.00 179.01 180.29 3aei h LEU 25 N 1.01 0.00 -0.95 1.33 5.85 -0.87 -0.24 115.31 121.45 3aei h LEU 25 Ca 0.21 -0.09 0.03 0.00 0.84 0.00 0.00 57.88 58.87 3aei h LEU 25 Cb 0.39 -0.00 -0.05 0.00 0.37 0.00 0.00 40.66 41.36 3aei h LEU 25 CO 0.00 0.10 0.62 0.50 -0.34 0.00 0.00 178.44 179.32 3aei h LYS 26 N -0.09 1.17 -0.02 1.25 3.64 -1.26 -0.89 116.57 120.37 3aei h LYS 26 Ca 0.00 -0.07 0.01 0.00 -1.27 0.00 0.00 60.65 59.32 3aei h LYS 26 Cb 0.09 -0.26 -0.01 0.00 -0.41 0.00 0.00 32.23 31.64 3aei h LYS 26 CO -0.00 0.77 -0.04 1.98 -2.27 0.00 0.00 179.45 179.89 3aei h MET 27 N 1.21 -0.06 -0.40 1.90 4.05 -0.72 -0.81 114.93 120.10 3aei h MET 27 Ca 0.37 0.00 -0.08 0.00 -0.28 0.00 0.00 59.70 59.72 3aei h MET 27 Cb -0.02 0.01 -0.02 0.00 -0.80 0.00 0.00 31.60 30.78 3aei h MET 27 CO -0.11 -0.04 -0.07 0.87 0.23 0.00 0.00 176.91 177.78 3aei h LYS 28 N -0.07 0.68 -0.42 0.39 6.56 -0.53 -1.40 116.57 121.80 3aei h LYS 28 Ca 0.03 -0.20 -0.10 0.00 -1.06 0.00 0.00 60.65 59.32 3aei h LYS 28 Cb 0.10 -0.07 -0.01 0.00 -0.57 0.00 0.00 32.23 31.67 3aei h LYS 28 CO -0.06 0.75 -0.12 0.93 -2.06 0.00 0.00 179.45 178.89 3aei h GLU 29 N 0.63 0.81 -0.40 3.15 5.08 -0.97 -1.16 114.58 121.73 3aei h GLU 29 Ca 0.12 -0.32 -0.07 0.00 -1.00 0.00 0.00 59.36 58.09 3aei h GLU 29 Cb 0.50 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.69 3aei h GLU 29 CO 0.03 0.94 -0.04 -0.07 -1.00 0.00 0.00 179.01 178.87 3aei h LEU 30 N 0.63 0.63 -0.71 1.33 3.38 -0.88 -1.02 115.31 118.68 3aei h LEU 30 Ca 0.10 -0.15 -0.07 0.00 0.09 0.00 0.00 57.88 57.86 3aei h LEU 30 Cb 0.65 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.21 3aei h LEU 30 CO 0.04 0.72 0.19 -0.33 0.09 0.00 0.00 178.44 179.15 3aei h GLU 31 N 0.61 1.13 -0.47 1.13 3.07 -1.02 -0.49 114.58 118.54 3aei h GLU 31 Ca 0.12 -0.26 -0.05 0.00 -0.50 0.00 0.00 59.36 58.67 3aei h GLU 31 Cb 0.44 -0.15 -0.02 0.00 -0.84 0.00 0.00 28.75 28.18 3aei h GLU 31 CO 0.02 0.99 0.11 -0.92 -1.40 0.00 0.00 179.01 177.81 3aei h TYR 32 N 1.07 0.79 -0.95 4.33 3.20 -0.86 -1.87 116.97 122.68 3aei h TYR 32 Ca 0.22 -0.09 0.00 0.00 3.14 0.00 0.00 58.73 62.00 3aei h TYR 32 Cb 0.36 -0.22 -0.05 0.00 1.54 0.00 0.00 36.73 38.36 3aei h TYR 32 CO 0.03 0.72 0.61 0.00 -1.64 0.00 0.00 178.16 177.87 3aei h ALA 33 N 0.98 1.20 -0.76 1.82 0.00 -0.92 -1.71 119.26 119.87 3aei h ALA 33 Ca 0.15 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 54.98 3aei h ALA 33 Cb 0.33 -0.38 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 3aei h ALA 33 CO 0.00 0.62 0.46 1.49 0.00 0.00 0.00 179.25 181.82 3aei h GLU 34 N 1.29 1.03 -0.54 0.00 4.81 -0.55 0.14 114.58 120.77 3aei h GLU 34 Ca 0.34 -0.09 -0.01 0.00 -0.13 0.00 0.00 59.36 59.48 3aei h GLU 34 Cb -0.12 -0.22 -0.03 0.00 0.63 0.00 0.00 28.75 29.02 3aei h GLU 34 CO -0.07 0.72 0.30 0.78 -0.73 0.00 0.00 179.01 180.01 3aei h GLY 35 N 1.07 0.81 0.88 1.92 0.00 -0.54 -1.56 103.07 105.66 3aei h GLY 35 Ca 0.28 -0.36 -0.07 0.00 0.00 0.00 0.00 47.33 47.17 3aei h GLY 35 CO -0.05 0.35 -0.11 -2.22 0.00 0.00 0.00 176.54 174.51 3aei h ILE 36 N 0.73 1.29 -0.31 2.60 2.04 -0.88 -2.11 117.51 120.88 3aei h ILE 36 Ca 0.19 -1.18 -0.04 0.00 1.00 0.00 0.00 64.86 64.84 3aei h ILE 36 Cb 0.04 1.47 -0.02 0.00 -0.74 0.00 0.00 36.82 37.58 3aei h ILE 36 CO -0.03 0.37 0.03 0.40 0.00 0.00 0.00 178.15 178.92 3aei h ILE 37 N 0.31 1.17 -0.69 -0.67 2.04 -0.83 -2.05 117.51 116.79 3aei h ILE 37 Ca 0.07 -0.64 0.00 0.00 1.00 0.00 0.00 64.86 65.28 3aei h ILE 37 Cb 0.61 0.91 0.00 0.00 -0.74 0.00 0.00 36.82 37.60 3aei h ILE 37 CO 0.04 0.22 0.00 0.35 0.00 0.00 0.00 178.15 178.76 3aei n THR 38 N -4.33 1.12 -1.82 -0.27 -2.24 -0.60 -4.92 114.28 101.23 3aei n THR 38 Ca 0.01 -0.98 -0.30 0.00 -2.27 0.00 0.00 64.05 60.51 3aei n THR 38 Cb 0.21 0.39 0.07 0.00 -2.10 0.00 0.00 70.33 68.90 3aei n THR 38 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 3aei s SER 39 N -0.97 4.90 -0.22 3.42 1.04 -0.77 -4.91 113.70 116.19 3aei s SER 39 Ca 0.48 1.04 -0.20 0.00 0.48 0.00 0.00 55.95 57.74 3aei s SER 39 Cb 0.26 -1.72 -0.09 0.00 0.10 0.00 0.00 66.02 64.58 3aei s SER 39 CO 0.30 -1.68 0.70 0.18 0.98 0.00 0.00 173.24 173.72 3aei n LEU 40 N -3.21 0.52 0.00 2.42 4.77 -1.26 -4.59 117.00 115.65 3aei n LEU 40 Ca 0.07 0.51 0.00 0.00 -0.03 0.00 0.00 56.01 56.56 3aei n LEU 40 Cb 0.58 -0.38 0.00 0.00 -2.33 0.00 0.00 43.42 41.29 3aei n LEU 40 CO 0.57 -0.36 0.00 1.17 -1.33 0.00 0.00 177.39 177.44 3aei n LYS 41 N 1.77 0.00 -1.60 3.23 3.00 -1.26 -4.93 118.16 118.37 3aei n LYS 41 Ca 0.14 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.45 3aei n LYS 41 Cb -0.03 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.00 3aei n LYS 41 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 3aei n SER 42 N 0.03 -2.05 -3.78 3.14 2.88 -1.26 -4.84 113.62 107.73 3aei n SER 42 Ca 0.00 1.09 -0.37 0.00 -1.33 0.00 0.00 58.87 58.26 3aei n SER 42 Cb 0.00 -2.30 -0.03 0.00 -0.75 0.00 0.00 64.21 61.13 3aei n SER 42 CO 0.00 0.00 0.00 -1.84 -1.23 0.00 0.00 175.04 171.97 3aei n GLU 43 N 0.65 3.71 -2.00 -1.46 0.28 -1.26 -4.96 120.64 115.59 3aei n GLU 43 Ca 0.00 -4.61 -0.41 0.00 -0.16 0.00 0.00 57.16 51.98 3aei n GLU 43 Cb 0.00 -2.41 -0.02 0.00 1.43 0.00 0.00 31.44 30.44 3aei n GLU 43 CO 0.00 0.00 0.00 1.03 -0.16 0.00 0.00 177.13 178.00 3aei s ARG 44 N -2.67 4.26 0.36 3.44 0.52 -1.26 -4.99 118.95 118.62 3aei s ARG 44 Ca 0.34 2.32 -0.26 0.00 -0.52 0.00 0.00 55.73 57.62 3aei s ARG 44 Cb 0.09 -3.09 -0.09 0.00 0.52 0.00 0.00 34.95 32.38 3aei s ARG 44 CO 0.06 -0.40 1.11 1.03 0.02 0.00 0.00 175.30 177.12 3aei s ARG 45 N -0.79 4.26 -0.02 3.54 0.52 -1.26 -4.93 118.95 120.28 3aei s ARG 45 Ca 0.57 1.72 0.03 0.00 -0.52 0.00 0.00 55.73 57.53 3aei s ARG 45 Cb -0.42 -2.78 -0.00 0.00 0.52 0.00 0.00 34.95 32.26 3aei s ARG 45 CO 0.47 -0.10 -0.11 0.42 0.02 0.00 0.00 175.30 176.00 3aei s ILE 46 N -1.42 0.91 0.11 1.52 1.01 -1.26 -5.10 121.20 116.97 3aei s ILE 46 Ca 0.54 -0.47 0.08 0.00 0.00 0.00 0.00 60.65 60.80 3aei s ILE 46 Cb -0.28 -0.78 -0.04 0.00 0.01 0.00 0.00 42.46 41.38 3aei s ILE 46 CO 0.36 0.27 -0.20 -0.31 0.00 0.00 0.00 174.94 175.05 3aei s TYR 47 N -0.11 1.79 -0.06 3.97 2.02 -1.26 -1.42 117.35 122.28 3aei s TYR 47 Ca 0.02 -0.43 0.05 0.00 -0.37 0.00 0.00 57.07 56.34 3aei s TYR 47 Cb -0.06 -0.97 -0.02 0.00 -0.40 0.00 0.00 41.96 40.51 3aei s TYR 47 CO 0.00 0.22 -0.19 0.50 -1.57 0.00 0.00 175.55 174.51 3aei s ARG 48 N -2.04 2.57 -0.12 -0.62 3.52 -0.32 -4.90 118.95 117.04 3aei s ARG 48 Ca 0.08 -0.80 -0.18 0.00 -0.13 0.00 0.00 55.73 54.70 3aei s ARG 48 Cb -0.09 -2.29 -0.04 0.00 -1.56 0.00 0.00 34.95 30.97 3aei s ARG 48 CO 0.05 0.48 0.46 0.00 -0.81 0.00 0.00 175.30 175.48 3aei s ALA 49 N -0.39 3.49 -0.26 6.12 0.00 -1.26 -0.95 121.76 128.52 3aei s ALA 49 Ca 0.04 -0.21 -0.01 0.00 0.00 0.00 0.00 51.96 51.78 3aei s ALA 49 Cb -0.12 -2.62 0.08 0.00 0.00 0.00 0.00 23.12 20.46 3aei s ALA 49 CO 0.02 0.02 0.04 -0.06 0.00 0.00 0.00 175.76 175.78 3aei s PHE 50 N 0.56 1.74 0.00 0.00 0.08 -0.10 -5.01 117.98 115.25 3aei s PHE 50 Ca 0.25 -1.51 0.00 0.00 0.12 0.00 0.00 56.93 55.79 3aei s PHE 50 Cb -0.15 -1.51 0.00 0.00 -0.57 0.00 0.00 43.02 40.79 3aei s PHE 50 CO 0.10 -0.77 0.00 0.45 -0.10 0.00 0.00 175.22 174.90 3aei n SER 51 N 4.85 0.00 -1.25 1.36 2.88 -1.26 -0.96 113.62 119.24 3aei n SER 51 Ca -0.06 0.00 0.06 0.00 -1.33 0.00 0.00 58.87 57.53 3aei n SER 51 Cb 0.44 0.00 0.25 0.00 -0.75 0.00 0.00 64.21 64.15 3aei n SER 51 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 3aei n ASP 52 N 4.39 3.62 -4.60 -3.46 5.75 -1.26 -4.90 116.55 116.10 3aei n ASP 52 Ca 0.00 -2.40 -0.29 0.00 -0.01 0.00 0.00 54.79 52.09 3aei n ASP 52 Cb 0.00 -0.52 -0.09 0.00 -1.03 0.00 0.00 41.12 39.48 3aei n ASP 52 CO 0.00 0.00 0.00 -0.76 -0.11 0.00 0.00 177.20 176.33 3aei s LEU 53 N -1.54 3.10 -0.11 -2.12 1.43 -0.14 -5.12 118.68 114.18 3aei s LEU 53 Ca 0.35 -0.42 0.03 0.00 -1.03 0.00 0.00 54.13 53.06 3aei s LEU 53 Cb 0.24 -1.84 0.01 0.00 0.03 0.00 0.00 46.19 44.63 3aei s LEU 53 CO 0.15 0.15 -0.20 -0.76 0.23 0.00 0.00 176.35 175.91 3aei s LEU 54 N -2.47 1.97 -0.06 1.79 1.43 -1.26 -0.92 118.68 119.16 3aei s LEU 54 Ca 0.23 -0.52 0.05 0.00 -1.03 0.00 0.00 54.13 52.86 3aei s LEU 54 Cb -0.10 -1.30 -0.00 0.00 0.03 0.00 0.00 46.19 44.81 3aei s LEU 54 CO 0.15 0.08 -0.20 -0.69 0.23 0.00 0.00 176.35 175.92 3aei s VAL 55 N 0.71 1.70 0.27 -1.59 1.01 -0.12 -4.90 120.40 117.47 3aei s VAL 55 Ca -0.11 -0.86 -0.30 0.00 0.00 0.00 0.00 61.98 60.72 3aei s VAL 55 Cb -0.16 -1.46 -0.10 0.00 0.00 0.00 0.00 36.38 34.66 3aei s VAL 55 CO 0.02 0.48 1.40 -0.70 0.00 0.00 0.00 175.10 176.30 3aei s GLU 56 N 0.05 4.29 0.18 2.72 2.12 -1.26 -1.18 118.70 125.62 3aei s GLU 56 Ca -0.06 2.27 0.03 0.00 0.36 0.00 0.00 54.97 57.57 3aei s GLU 56 Cb -0.13 -3.10 -0.05 0.00 0.26 0.00 0.00 34.13 31.11 3aei s GLU 56 CO 0.04 -0.36 -0.02 0.96 -0.54 0.00 0.00 175.26 175.33 3aei s ILE 57 N -0.30 0.87 0.54 -3.70 -4.36 -0.51 -4.90 121.20 108.86 3aei s ILE 57 Ca 0.56 -2.01 -0.01 0.00 -0.26 0.00 0.00 60.65 58.94 3aei s ILE 57 Cb -0.41 -2.10 0.02 0.00 1.25 0.00 0.00 42.46 41.22 3aei s ILE 57 CO 0.46 -0.51 0.78 0.42 0.24 0.00 0.00 174.94 176.33 3aei s THR 58 N -3.52 3.25 0.21 8.37 -4.23 -1.26 -4.19 115.64 114.26 3aei s THR 58 Ca 0.23 -0.46 -0.10 0.00 -1.18 0.00 0.00 61.69 60.18 3aei s THR 58 Cb 0.05 -3.24 0.13 0.00 1.34 0.00 0.00 72.50 70.79 3aei s THR 58 CO 0.04 -0.19 1.80 0.50 -0.54 0.00 0.00 174.62 176.23 3aei h LYS 59 N 0.07 0.64 -0.72 3.99 3.64 -1.96 0.67 116.57 122.90 3aei h LYS 59 Ca -0.44 -0.04 -0.03 0.00 -1.27 0.00 0.00 60.65 58.87 3aei h LYS 59 Cb 1.28 -0.14 -0.03 0.00 -0.41 0.00 0.00 32.23 32.92 3aei h LYS 59 CO 0.56 0.42 0.33 0.22 -2.27 0.00 0.00 179.45 178.72 3aei h ASP 60 N 0.66 0.96 -0.45 4.20 3.58 -1.99 0.08 116.42 123.45 3aei h ASP 60 Ca 0.29 -0.14 -0.05 0.00 0.42 0.00 0.00 57.03 57.54 3aei h ASP 60 Cb 0.18 -0.25 -0.02 0.00 1.72 0.00 0.00 39.33 40.96 3aei h ASP 60 CO -0.18 0.83 0.11 -0.33 -2.88 0.00 0.00 179.24 176.79 3aei h GLU 61 N 1.01 0.80 -0.43 0.28 5.08 -1.80 -0.39 114.58 119.13 3aei h GLU 61 Ca 0.25 -0.17 -0.11 0.00 -1.00 0.00 0.00 59.36 58.32 3aei h GLU 61 Cb 0.14 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 3aei h GLU 61 CO -0.03 0.73 -0.17 0.00 -1.00 0.00 0.00 179.01 178.54 3aei h ALA 62 N 1.35 0.60 -0.42 3.43 0.00 -0.24 -1.03 119.26 122.96 3aei h ALA 62 Ca 0.17 -0.36 -0.06 0.00 0.00 0.00 0.00 54.91 54.66 3aei h ALA 62 Cb 0.31 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 3aei h ALA 62 CO 0.00 0.54 0.04 0.82 0.00 0.00 0.00 179.25 180.65 3aei h ILE 63 N 0.70 1.25 -0.73 0.00 2.04 -0.68 -0.57 117.51 119.52 3aei h ILE 63 Ca 0.10 -0.95 0.03 0.00 1.00 0.00 0.00 64.86 65.04 3aei h ILE 63 Cb 0.73 1.06 -0.04 0.00 -0.74 0.00 0.00 36.82 37.82 3aei h ILE 63 CO 0.06 0.32 0.46 -0.08 0.00 0.00 0.00 178.15 178.91 3aei h GLU 64 N 0.55 0.88 -0.32 2.37 4.81 -0.95 0.72 114.58 122.65 3aei h GLU 64 Ca 0.12 -0.05 -0.02 0.00 -0.13 0.00 0.00 59.36 59.28 3aei h GLU 64 Cb 0.43 -0.20 -0.01 0.00 0.63 0.00 0.00 28.75 29.59 3aei h GLU 64 CO 0.01 0.58 0.12 1.25 -0.73 0.00 0.00 179.01 180.24 3aei h HIS 65 N 0.91 0.49 -0.45 0.92 2.76 -0.85 0.38 115.15 119.31 3aei h HIS 65 Ca 0.29 -0.04 -0.01 0.00 -2.20 0.00 0.00 60.37 58.41 3aei h HIS 65 Cb 0.01 -0.15 -0.02 0.00 1.55 0.00 0.00 27.41 28.80 3aei h HIS 65 CO -0.04 0.48 0.24 0.82 -1.30 0.00 0.00 177.93 178.14 3aei h ILE 66 N 0.36 1.17 -0.13 6.26 2.04 -0.60 -0.93 117.51 125.68 3aei h ILE 66 Ca 0.10 -0.44 -0.14 0.00 1.00 0.00 0.00 64.86 65.38 3aei h ILE 66 Cb 0.21 0.63 -0.01 0.00 -0.74 0.00 0.00 36.82 36.91 3aei h ILE 66 CO -0.01 0.18 -0.51 -0.33 0.00 0.00 0.00 178.15 177.48 3aei h GLU 67 N 0.60 0.35 -0.50 2.37 4.39 -0.69 -1.29 114.58 119.81 3aei h GLU 67 Ca 0.16 -0.21 -0.13 0.00 0.34 0.00 0.00 59.36 59.52 3aei h GLU 67 Cb 0.07 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 28.72 3aei h GLU 67 CO -0.02 0.79 -0.19 0.00 -1.16 0.00 0.00 179.01 178.43 3aei h ARG 68 N 0.28 1.00 -0.36 2.33 3.08 -0.76 -1.62 114.38 118.34 3aei h ARG 68 Ca 0.01 -0.41 -0.01 0.00 0.07 0.00 0.00 59.98 59.64 3aei h ARG 68 Cb 1.00 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.99 3aei h ARG 68 CO 0.09 1.09 0.17 0.77 -1.07 0.00 0.00 179.97 181.02 3aei h SER 69 N 0.87 0.46 -0.79 7.04 0.02 -0.98 -2.76 113.55 117.42 3aei h SER 69 Ca 0.12 -0.12 0.03 0.00 -0.84 0.00 0.00 61.79 60.97 3aei h SER 69 Cb 0.76 -0.12 -0.04 0.00 0.14 0.00 0.00 62.40 63.14 3aei h SER 69 CO 0.06 0.46 0.52 0.03 -1.14 0.00 0.00 176.83 176.76 3aei h ARG 70 N 0.44 0.98 -0.34 3.45 3.08 -1.08 -1.13 114.38 119.76 3aei h ARG 70 Ca 0.12 -0.06 -0.02 0.00 0.07 0.00 0.00 59.98 60.09 3aei h ARG 70 Cb 0.11 -0.22 -0.02 0.00 0.08 0.00 0.00 29.97 29.93 3aei h ARG 70 CO -0.02 0.65 0.13 1.25 -1.07 0.00 0.00 179.97 180.91 3aei h LEU 71 N 1.00 0.43 0.04 3.04 5.85 -1.02 0.12 115.31 124.78 3aei h LEU 71 Ca 0.31 -0.04 -0.00 0.00 0.84 0.00 0.00 57.88 58.99 3aei h LEU 71 Cb -0.00 -0.11 0.00 0.00 0.37 0.00 0.00 40.66 40.92 3aei h LEU 71 CO -0.08 0.41 -0.02 0.58 -0.34 0.00 0.00 178.44 178.99 3aei h VAL 72 N 0.48 0.32 0.00 1.05 2.07 -1.18 -3.37 116.25 115.61 3aei h VAL 72 Ca 0.12 -1.19 -0.11 0.00 0.82 0.00 0.00 66.70 66.34 3aei h VAL 72 Cb 0.12 0.59 -0.02 0.00 -1.52 0.00 0.00 31.29 30.46 3aei h VAL 72 CO -0.01 0.10 -0.54 1.88 0.02 0.00 0.00 177.57 179.02 3aei h TYR 73 N -1.01 0.00 -0.62 1.57 0.99 -1.22 -2.91 116.97 113.77 3aei h TYR 73 Ca -0.01 0.00 -0.07 0.00 2.00 0.00 0.00 58.73 60.65 3aei h TYR 73 Cb 0.21 0.00 -0.03 0.00 1.00 0.00 0.00 36.73 37.91 3aei h TYR 73 CO 0.05 0.54 0.10 0.87 -0.00 0.00 0.00 178.16 179.72 3aei h LYS 74 N 0.00 1.01 -0.29 4.88 1.79 -1.17 0.22 116.57 123.02 3aei h LYS 74 Ca -0.01 -0.26 -0.08 0.00 -2.18 0.00 0.00 60.65 58.13 3aei h LYS 74 Cb 1.00 -0.13 -0.01 0.00 -1.58 0.00 0.00 32.23 31.52 3aei h LYS 74 CO 0.07 0.93 -0.13 0.00 -1.08 0.00 0.00 179.45 179.24 3aei h ARG 75 N 0.96 0.59 -0.36 3.15 3.08 -1.72 -2.96 114.38 117.11 3aei h ARG 75 Ca 0.19 -0.25 -0.02 0.00 0.07 0.00 0.00 59.98 59.97 3aei h ARG 75 Cb 0.41 -0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.43 3aei h ARG 75 CO 0.01 0.82 0.16 1.49 -1.07 0.00 0.00 179.97 181.39 3aei h GLU 76 N 0.34 0.53 -0.95 0.04 4.81 -1.32 -2.28 114.58 115.75 3aei h GLU 76 Ca 0.06 -0.09 0.12 0.00 -0.13 0.00 0.00 59.36 59.33 3aei h GLU 76 Cb 0.64 -0.09 -0.08 0.00 0.63 0.00 0.00 28.75 29.85 3aei h GLU 76 CO 0.04 0.50 0.60 0.82 -0.73 0.00 0.00 179.01 180.24 3aei h ILE 77 N 0.44 0.90 -0.05 2.32 2.04 -0.54 0.32 117.51 122.95 3aei h ILE 77 Ca 0.12 -0.30 -0.09 0.00 1.00 0.00 0.00 64.86 65.59 3aei h ILE 77 Cb 0.15 -0.06 -0.01 0.00 -0.74 0.00 0.00 36.82 36.16 3aei h ILE 77 CO -0.01 0.16 -0.40 -0.33 0.00 0.00 0.00 178.15 177.56 3aei h GLU 78 N 0.89 0.11 -0.25 2.37 4.39 -1.26 -1.35 114.58 119.47 3aei h GLU 78 Ca 0.47 -0.05 -0.18 0.00 0.34 0.00 0.00 59.36 59.94 3aei h GLU 78 Cb 0.54 -0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.19 3aei h GLU 78 CO -0.23 0.50 -0.56 1.57 -1.16 0.00 0.00 179.01 179.12 3aei h LYS 79 N 0.09 0.77 -0.56 2.33 2.10 -0.48 -1.98 116.57 118.84 3aei h LYS 79 Ca 0.01 -0.50 -0.07 0.00 -2.00 0.00 0.00 60.65 58.08 3aei h LYS 79 Cb 0.76 0.06 -0.02 0.00 -0.90 0.00 0.00 32.23 32.13 3aei h LYS 79 CO 0.06 1.13 0.06 -0.07 -2.00 0.00 0.00 179.45 178.63 3aei h LEU 80 N 0.59 0.92 -1.50 7.07 3.38 -0.89 -2.51 115.31 122.36 3aei h LEU 80 Ca 0.01 -0.28 -0.04 0.00 0.09 0.00 0.00 57.88 57.67 3aei h LEU 80 Cb 1.15 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.65 3aei h LEU 80 CO 0.12 0.96 -0.07 0.11 0.09 0.00 0.00 178.44 179.65 3aei h LYS 81 N 0.84 0.24 -0.27 1.13 1.57 -1.14 -0.20 116.57 118.73 3aei h LYS 81 Ca 0.17 -0.04 -0.03 0.00 -1.87 0.00 0.00 60.65 58.87 3aei h LYS 81 Cb 0.45 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.71 3aei h LYS 81 CO 0.02 0.32 0.04 -0.22 -0.57 0.00 0.00 179.45 179.04 3aei h LYS 82 N 0.23 0.46 -0.73 3.15 3.64 -0.97 -0.28 116.57 122.07 3aei h LYS 82 Ca 0.05 -0.13 -0.05 0.00 -1.27 0.00 0.00 60.65 59.25 3aei h LYS 82 Cb 0.28 -0.05 -0.03 0.00 -0.41 0.00 0.00 32.23 32.01 3aei h LYS 82 CO 0.01 0.58 0.26 0.00 -2.27 0.00 0.00 179.45 178.03 3aei h ARG 83 N 0.27 1.11 -0.68 1.90 3.08 -1.02 -1.63 114.38 117.40 3aei h ARG 83 Ca 0.08 -0.21 -0.01 0.00 0.07 0.00 0.00 59.98 59.91 3aei h ARG 83 Cb 0.35 -0.17 -0.03 0.00 0.08 0.00 0.00 29.97 30.20 3aei h ARG 83 CO 0.01 0.92 0.40 0.93 -1.07 0.00 0.00 179.97 181.16 3aei h GLU 84 N 1.07 0.93 -0.70 0.04 5.08 -0.70 -1.62 114.58 118.68 3aei h GLU 84 Ca 0.24 -0.09 -0.06 0.00 -1.00 0.00 0.00 59.36 58.46 3aei h GLU 84 Cb 0.25 -0.19 -0.03 0.00 0.50 0.00 0.00 28.75 29.28 3aei h GLU 84 CO -0.01 0.67 0.22 -0.22 -1.00 0.00 0.00 179.01 178.66 3aei h LYS 85 N 0.93 1.09 -0.33 2.33 3.64 -0.68 0.04 116.57 123.58 3aei h LYS 85 Ca 0.24 -0.24 0.01 0.00 -1.27 0.00 0.00 60.65 59.40 3aei h LYS 85 Cb -0.02 -0.16 -0.02 0.00 -0.41 0.00 0.00 32.23 31.63 3aei h LYS 85 CO -0.04 0.94 0.21 0.93 -2.27 0.00 0.00 179.45 179.22 3aei h GLU 86 N 1.03 0.42 -0.41 1.90 5.08 -0.98 -0.92 114.58 120.69 3aei h GLU 86 Ca 0.22 -0.03 -0.13 0.00 -1.00 0.00 0.00 59.36 58.42 3aei h GLU 86 Cb 0.31 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.45 3aei h GLU 86 CO -0.01 0.28 -0.27 0.82 -1.00 0.00 0.00 179.01 178.83 3aei h ILE 87 N 0.43 1.28 -0.89 3.13 2.04 -1.05 -2.41 117.51 120.03 3aei h ILE 87 Ca 0.13 -1.43 -0.01 0.00 1.00 0.00 0.00 64.86 64.54 3aei h ILE 87 Cb -0.03 1.29 -0.04 0.00 -0.74 0.00 0.00 36.82 37.29 3aei h ILE 87 CO -0.04 0.48 0.52 0.24 0.00 0.00 0.00 178.15 179.35 3aei h MET 88 N 0.74 1.23 -0.36 2.37 2.86 -0.78 0.05 114.93 121.03 3aei h MET 88 Ca 0.08 -0.13 -0.08 0.00 -2.06 0.00 0.00 59.70 57.52 3aei h MET 88 Cb 0.85 -0.25 -0.02 0.00 0.06 0.00 0.00 31.60 32.24 3aei h MET 88 CO 0.07 0.88 -0.12 0.93 1.06 0.00 0.00 176.91 179.73 3aei h GLU 89 N 1.24 0.63 -0.23 1.72 5.08 -1.06 -1.77 114.58 120.18 3aei h GLU 89 Ca 0.32 -0.20 -0.10 0.00 -1.00 0.00 0.00 59.36 58.38 3aei h GLU 89 Cb -0.02 -0.06 -0.00 0.00 0.50 0.00 0.00 28.75 29.17 3aei h GLU 89 CO -0.06 0.73 -0.26 1.49 -1.00 0.00 0.00 179.01 179.92 3aei h GLU 90 N 0.57 0.59 -0.21 2.33 4.57 -0.91 -3.08 114.58 118.43 3aei h GLU 90 Ca 0.10 -0.32 -0.01 0.00 -1.18 0.00 0.00 59.36 57.95 3aei h GLU 90 Cb 0.54 0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 29.14 3aei h GLU 90 CO 0.03 0.92 0.10 -0.07 -1.18 0.00 0.00 179.01 178.81 3aei h LEU 91 N 0.29 0.26 -1.18 1.64 3.38 -0.77 -2.41 115.31 116.52 3aei h LEU 91 Ca 0.03 -0.01 -0.05 0.00 0.09 0.00 0.00 57.88 57.94 3aei h LEU 91 Cb 0.82 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.49 3aei h LEU 91 CO 0.06 0.23 0.02 0.77 0.09 0.00 0.00 178.44 179.61 3aei h SER 92 N 0.30 0.55 -0.23 -0.43 4.64 -1.24 -2.20 113.55 114.94 3aei h SER 92 Ca 0.08 -0.10 -0.11 0.00 -0.47 0.00 0.00 61.79 61.18 3aei h SER 92 Cb 0.04 -0.14 -0.01 0.00 -0.31 0.00 0.00 62.40 61.97 3aei h SER 92 CO -0.01 0.61 -0.24 0.11 -0.87 0.00 0.00 176.83 176.42 3aei h LYS 93 N 0.56 0.71 0.00 4.77 1.57 -1.44 -3.52 116.57 119.22 3aei h LYS 93 Ca 0.12 -0.29 0.00 0.00 -1.87 0.00 0.00 60.65 58.61 3aei h LYS 93 Cb 0.33 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.61 3aei h LYS 93 CO 0.01 0.88 0.00 1.28 -0.57 0.00 0.00 179.45 181.05