#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dut n HIS 2 N 0.00 3.37 -3.13 1.45 -0.00 -1.26 -4.81 115.22 110.85 3dut n HIS 2 Ca 0.00 -2.62 -0.34 0.00 -0.00 0.00 0.00 57.72 54.76 3dut n HIS 2 Cb 0.00 -2.41 -0.06 0.00 -0.00 0.00 0.00 29.99 27.52 3dut n HIS 2 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 3dut s LEU 3 N 2.96 4.18 0.70 2.41 1.02 -1.26 -5.08 118.68 123.62 3dut s LEU 3 Ca 0.52 1.33 -0.13 0.00 0.02 0.00 0.00 54.13 55.87 3dut s LEU 3 Cb 0.11 -3.87 0.02 0.00 0.02 0.00 0.00 46.19 42.47 3dut s LEU 3 CO -0.00 -0.10 1.09 -0.89 0.02 0.00 0.00 176.35 176.46 3dut s THR 4 N -1.79 3.47 0.27 5.49 2.01 -1.26 -4.87 115.64 118.97 3dut s THR 4 Ca 0.49 0.57 -0.01 0.00 0.31 0.00 0.00 61.69 63.06 3dut s THR 4 Cb -0.13 -3.11 0.27 0.00 0.01 0.00 0.00 72.50 69.54 3dut s THR 4 CO 0.19 -0.54 1.84 -0.65 -0.69 0.00 0.00 174.62 174.78 3dut h PRO 5 N -0.49 0.99 0.00 4.92 0.11 -2.00 -1.80 132.00 133.73 3dut h PRO 5 Ca -0.45 -0.06 -0.12 0.00 0.11 0.00 0.00 66.00 65.48 3dut h PRO 5 Cb 1.23 -0.22 -0.02 0.00 0.11 0.00 0.00 31.00 32.10 3dut h PRO 5 CO 0.54 0.65 -0.58 0.93 -0.21 0.00 0.00 178.00 179.33 3dut h GLU 6 N 1.02 0.00 -0.36 1.05 3.07 -1.98 -1.44 114.58 115.93 3dut h GLU 6 Ca 0.47 0.00 -0.03 0.00 -0.50 0.00 0.00 59.36 59.30 3dut h GLU 6 Cb 0.39 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.28 3dut h GLU 6 CO -0.24 0.58 0.10 0.93 -1.40 0.00 0.00 179.01 178.98 3dut h GLU 7 N 0.00 0.56 -0.62 2.33 5.08 -1.85 0.30 114.58 120.38 3dut h GLU 7 Ca -0.01 -0.13 0.05 0.00 -1.00 0.00 0.00 59.36 58.28 3dut h GLU 7 Cb 1.14 -0.08 -0.05 0.00 0.50 0.00 0.00 28.75 30.26 3dut h GLU 7 CO 0.08 0.59 0.35 0.87 -1.00 0.00 0.00 179.01 179.90 3dut h LYS 8 N 0.42 0.64 -0.24 2.33 1.57 -1.04 -1.56 116.57 118.70 3dut h LYS 8 Ca 0.11 -0.04 0.04 0.00 -1.87 0.00 0.00 60.65 58.89 3dut h LYS 8 Cb 0.27 -0.14 -0.04 0.00 0.08 0.00 0.00 32.23 32.40 3dut h LYS 8 CO -0.00 0.42 0.01 0.77 -0.57 0.00 0.00 179.45 180.08 3dut h SER 9 N 0.66 -0.08 -0.92 0.86 0.02 -0.67 -1.74 113.55 111.69 3dut h SER 9 Ca 0.27 0.05 0.06 0.00 -0.84 0.00 0.00 61.79 61.34 3dut h SER 9 Cb 0.14 0.09 -0.06 0.00 0.14 0.00 0.00 62.40 62.70 3dut h SER 9 CO -0.16 -0.01 0.58 0.00 -1.14 0.00 0.00 176.83 176.11 3dut h ALA 10 N 1.20 1.27 -0.02 3.77 0.00 0.02 0.07 119.26 125.57 3dut h ALA 10 Ca 0.12 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.01 3dut h ALA 10 Cb 0.14 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.66 3dut h ALA 10 CO -0.19 0.35 0.00 0.28 0.00 0.00 0.00 179.25 179.70 3dut h VAL 11 N 1.06 1.22 -0.07 0.00 2.07 -0.79 -1.77 116.25 117.97 3dut h VAL 11 Ca 0.40 -0.66 -0.00 0.00 0.82 0.00 0.00 66.70 67.26 3dut h VAL 11 Cb 0.16 1.62 -0.00 0.00 -1.52 0.00 0.00 31.29 31.55 3dut h VAL 11 CO -0.17 0.18 0.03 0.74 0.02 0.00 0.00 177.57 178.37 3dut h THR 12 N -0.22 1.12 -0.22 2.57 2.02 -1.12 0.28 112.91 117.34 3dut h THR 12 Ca 0.01 -0.35 0.06 0.00 0.77 0.00 0.00 66.41 66.89 3dut h THR 12 Cb 0.28 1.23 -0.07 0.00 -1.74 0.00 0.00 68.15 67.85 3dut h THR 12 CO 0.00 0.10 -0.25 0.00 0.37 0.00 0.00 175.52 175.74 3dut h ALA 13 N 0.89 -0.18 -0.71 6.16 0.00 -0.91 -0.51 119.26 124.01 3dut h ALA 13 Ca 0.02 0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 3dut h ALA 13 Cb 0.14 0.52 -0.03 0.00 0.00 0.00 0.00 17.79 18.41 3dut h ALA 13 CO -0.00 -0.69 0.33 1.25 0.00 0.00 0.00 179.25 180.14 3dut h LEU 14 N -0.28 0.91 -1.14 0.00 5.85 -1.15 -2.77 115.31 116.74 3dut h LEU 14 Ca 0.13 -0.10 -0.09 0.00 0.84 0.00 0.00 57.88 58.66 3dut h LEU 14 Cb 0.47 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 41.26 3dut h LEU 14 CO -0.38 0.78 -0.43 -0.25 -0.34 0.00 0.00 178.44 177.83 3dut h TRP 15 N 1.00 0.00 0.00 1.25 2.91 0.57 -1.89 115.95 119.79 3dut h TRP 15 Ca 0.24 0.00 0.00 0.00 1.13 0.00 0.00 58.89 60.26 3dut h TRP 15 Cb 0.11 0.00 0.00 0.00 -0.51 0.00 0.00 29.16 28.76 3dut h TRP 15 CO 0.01 0.43 0.29 0.78 -1.03 0.00 0.00 178.44 178.92 3dut h GLY 16 N 1.34 0.00 -1.72 2.65 0.00 -0.91 -0.61 103.07 103.82 3dut h GLY 16 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3dut h GLY 16 CO 0.06 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.88 3dut n LYS 17 N -2.48 1.95 -3.27 4.80 5.02 -0.71 -4.93 118.16 118.53 3dut n LYS 17 Ca -0.01 -1.84 -0.39 0.00 -2.02 0.00 0.00 58.31 54.05 3dut n LYS 17 Cb 0.33 -1.40 -0.07 0.00 -0.02 0.00 0.00 35.03 33.88 3dut n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3dut s VAL 18 N -1.51 5.13 -0.02 -0.18 1.01 -0.24 -5.05 120.40 119.55 3dut s VAL 18 Ca 0.27 0.94 -0.12 0.00 0.00 0.00 0.00 61.98 63.07 3dut s VAL 18 Cb 0.17 -3.83 -0.05 0.00 0.00 0.00 0.00 36.38 32.67 3dut s VAL 18 CO 0.25 0.22 0.33 0.21 0.00 0.00 0.00 175.10 176.12 3dut s ASN 19 N 1.00 6.66 -0.18 3.32 3.84 -1.26 -5.01 114.94 123.31 3dut s ASN 19 Ca 0.24 0.79 -0.03 0.00 0.21 0.00 0.00 52.86 54.07 3dut s ASN 19 Cb -0.15 -2.18 -0.22 0.00 -0.55 0.00 0.00 41.25 38.14 3dut s ASN 19 CO 0.10 0.32 0.11 0.52 -2.79 0.00 0.00 177.10 175.36 3dut n VAL 20 N 1.70 1.66 -0.28 -5.21 0.31 -1.26 0.17 118.33 115.42 3dut n VAL 20 Ca -0.15 -0.62 -0.05 0.00 -0.01 0.00 0.00 64.34 63.52 3dut n VAL 20 Cb 0.53 -1.60 0.07 0.00 -0.91 0.00 0.00 33.84 31.93 3dut n VAL 20 CO 0.00 0.00 0.00 0.44 -1.32 0.00 0.00 176.83 175.95 3dut h ASP 21 N 0.04 0.93 0.92 4.52 5.19 -1.91 9.08 116.42 135.19 3dut h ASP 21 Ca -0.49 -0.06 -0.05 0.00 -0.62 0.00 0.00 57.03 55.81 3dut h ASP 21 Cb 1.97 -0.24 0.01 0.00 0.18 0.00 0.00 39.33 41.26 3dut h ASP 21 CO 0.01 0.72 -0.44 1.05 -3.12 0.00 0.00 179.24 177.46 3dut h GLU 22 N 1.06 -1.20 0.05 3.56 9.09 -1.93 0.27 114.58 125.50 3dut h GLU 22 Ca 0.28 0.08 -0.00 0.00 0.05 0.00 0.00 59.36 59.77 3dut h GLU 22 Cb -0.04 0.27 0.00 0.00 -1.65 0.00 0.00 28.75 27.33 3dut h GLU 22 CO -0.05 -0.80 -0.03 0.28 0.05 0.00 0.00 179.01 178.46 3dut h VAL 23 N -1.27 1.29 -0.28 -1.06 2.07 0.33 0.32 116.25 117.64 3dut h VAL 23 Ca -0.13 -1.43 0.07 0.00 0.82 0.00 0.00 66.70 66.03 3dut h VAL 23 Cb 0.95 2.19 -0.07 0.00 -1.52 0.00 0.00 31.29 32.84 3dut h VAL 23 CO 0.21 0.34 -0.19 1.23 0.02 0.00 0.00 177.57 179.18 3dut h GLY 24 N -0.74 -0.02 1.15 2.17 0.00 1.94 0.18 103.07 107.75 3dut h GLY 24 Ca -0.01 0.24 0.05 0.00 0.00 0.00 0.00 47.33 47.61 3dut h GLY 24 CO 0.01 -0.18 0.46 -1.33 0.00 0.00 0.00 176.54 175.50 3dut h GLY 25 N -0.17 0.94 0.94 4.60 0.00 -0.06 -0.98 103.07 108.34 3dut h GLY 25 Ca 0.15 -0.31 -0.10 0.00 0.00 0.00 0.00 47.33 47.07 3dut h GLY 25 CO -0.38 0.26 -0.21 0.50 0.00 0.00 0.00 176.54 176.70 3dut h LYS 26 N 0.79 0.67 -0.07 4.80 1.57 0.35 -1.96 116.57 122.71 3dut h LYS 26 Ca 0.29 -0.32 -0.01 0.00 -1.87 0.00 0.00 60.65 58.74 3dut h LYS 26 Cb 0.14 -0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.45 3dut h LYS 26 CO -0.09 0.92 0.01 0.00 -0.57 0.00 0.00 179.45 179.72 3dut h ALA 27 N 0.73 0.10 -0.49 3.86 0.00 -0.29 -1.51 119.26 121.67 3dut h ALA 27 Ca 0.06 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.78 3dut h ALA 27 Cb 0.76 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 3dut h ALA 27 CO 0.06 -0.24 0.17 1.25 0.00 0.00 0.00 179.25 180.48 3dut h LEU 28 N -0.13 0.69 -0.45 0.00 5.85 -1.28 -1.20 115.31 118.79 3dut h LEU 28 Ca 0.02 -0.19 0.02 0.00 0.84 0.00 0.00 57.88 58.57 3dut h LEU 28 Cb 0.30 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 41.12 3dut h LEU 28 CO 0.00 0.70 0.27 1.23 -0.34 0.00 0.00 178.44 180.30 3dut h GLY 29 N 0.65 0.63 1.69 3.75 0.00 -1.32 -2.51 103.07 105.96 3dut h GLY 29 Ca 0.16 -0.20 -0.07 0.00 0.00 0.00 0.00 47.33 47.22 3dut h GLY 29 CO -0.01 0.18 -0.16 3.21 0.00 0.00 0.00 176.54 179.76 3dut h ARG 30 N 0.54 0.37 -0.48 4.80 3.08 -1.00 -2.32 114.38 119.36 3dut h ARG 30 Ca 0.18 -0.11 0.09 0.00 0.07 0.00 0.00 59.98 60.21 3dut h ARG 30 Cb 0.00 -0.04 -0.07 0.00 0.08 0.00 0.00 29.97 29.94 3dut h ARG 30 CO -0.08 0.53 0.05 1.25 -1.07 0.00 0.00 179.97 180.65 3dut h LEU 31 N 0.34 -0.11 -1.02 3.04 5.85 -0.87 0.45 115.31 123.00 3dut h LEU 31 Ca 0.06 0.10 -0.09 0.00 0.84 0.00 0.00 57.88 58.79 3dut h LEU 31 Cb 0.49 0.16 -0.01 0.00 0.37 0.00 0.00 40.66 41.67 3dut h LEU 31 CO 0.03 -0.02 -0.45 -0.07 -0.34 0.00 0.00 178.44 177.59 3dut h LEU 32 N 0.17 0.00 0.12 2.25 4.07 -1.15 -0.77 115.31 120.00 3dut h LEU 32 Ca 0.24 0.00 -0.19 0.00 0.08 0.00 0.00 57.88 58.01 3dut h LEU 32 Cb 0.35 0.00 0.02 0.00 1.08 0.00 0.00 40.66 42.11 3dut h LEU 32 CO -0.36 0.45 -0.81 0.58 -1.08 0.00 0.00 178.44 177.21 3dut h VAL 33 N 0.00 1.48 0.00 1.22 2.07 -0.93 -3.28 116.25 116.82 3dut h VAL 33 Ca -0.00 -2.46 -0.19 0.00 0.82 0.00 0.00 66.70 64.87 3dut h VAL 33 Cb 0.87 3.08 -0.03 0.00 -1.52 0.00 0.00 31.29 33.69 3dut h VAL 33 CO 0.06 0.70 -0.91 0.58 0.02 0.00 0.00 177.57 178.02 3dut h VAL 34 N -0.29 1.56 -2.22 2.57 2.07 -0.80 -3.37 116.25 115.79 3dut h VAL 34 Ca -0.14 -3.20 -0.59 0.00 0.82 0.00 0.00 66.70 63.60 3dut h VAL 34 Cb 1.61 2.77 -0.41 0.00 -1.52 0.00 0.00 31.29 33.74 3dut h VAL 34 CO 0.15 0.89 -0.80 -1.22 0.02 0.00 0.00 177.57 176.61 3dut n TYR 35 N -3.33 1.85 0.26 1.57 4.01 -0.31 -4.99 117.16 116.22 3dut n TYR 35 Ca 0.00 -3.90 0.09 0.00 -0.16 0.00 0.00 57.90 53.93 3dut n TYR 35 Cb 0.90 -0.43 0.40 0.00 -0.31 0.00 0.00 39.34 39.90 3dut n TYR 35 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 3dut n PRO 36 N 1.29 0.11 0.18 -0.72 -0.04 -1.24 -1.72 135.00 132.87 3dut n PRO 36 Ca 0.26 0.48 0.14 0.00 -0.04 0.00 0.00 63.50 64.34 3dut n PRO 36 Cb 0.45 -1.77 0.59 0.00 -0.04 0.00 0.00 33.50 32.73 3dut n PRO 36 CO 0.00 0.00 0.00 0.11 -0.04 0.00 0.00 175.50 175.57 3dut h TRP 37 N 0.00 0.00 0.00 0.54 0.09 -1.90 -0.98 115.95 113.70 3dut h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 3dut h TRP 37 Cb 0.16 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.40 3dut h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 3dut n THR 38 N -2.49 0.66 0.37 0.12 -2.24 -0.70 -1.66 114.28 108.34 3dut n THR 38 Ca 0.01 0.16 0.12 0.00 -2.27 0.00 0.00 64.05 62.08 3dut n THR 38 Cb 0.22 -0.89 0.26 0.00 -2.10 0.00 0.00 70.33 67.82 3dut n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 3dut h GLN 39 N 0.00 0.00 -1.21 -0.78 4.20 -1.39 -3.25 115.11 112.68 3dut h GLN 39 Ca 0.00 0.00 0.35 0.00 0.06 0.00 0.00 58.65 59.06 3dut h GLN 39 Cb 0.19 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 27.92 3dut h GLN 39 CO 0.00 0.00 1.04 0.07 -0.67 0.00 0.00 178.83 179.27 3dut h ARG 40 N 0.00 0.00 -0.18 1.46 0.11 -1.49 2.28 114.38 116.56 3dut h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 3dut h ARG 40 Cb 0.90 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.98 3dut h ARG 40 CO 0.00 0.00 0.00 1.19 0.10 0.00 0.00 179.97 181.26 3dut n PHE 41 N -3.75 0.23 -1.10 4.08 3.01 -1.23 -4.27 117.46 114.44 3dut n PHE 41 Ca 0.26 -0.12 0.01 0.00 1.01 0.00 0.00 57.45 58.62 3dut n PHE 41 Cb 1.42 0.00 0.02 0.00 -0.01 0.00 0.00 39.48 40.91 3dut n PHE 41 CO 0.00 0.00 0.00 1.19 1.01 0.00 0.00 176.76 178.96 3dut n PHE 42 N 0.04 0.00 -0.45 1.38 0.99 0.77 -4.72 117.46 115.47 3dut n PHE 42 Ca 0.10 -0.22 0.38 0.00 -0.00 0.00 0.00 57.45 57.71 3dut n PHE 42 Cb 0.20 -0.04 0.65 0.00 -1.00 0.00 0.00 39.48 39.28 3dut n PHE 42 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 176.76 177.15 3dut n GLU 43 N -0.28 -0.03 0.27 -1.08 -0.58 -1.21 -1.56 120.64 116.17 3dut n GLU 43 Ca 0.02 1.18 0.15 0.00 -0.42 0.00 0.00 57.16 58.10 3dut n GLU 43 Cb 0.53 -2.34 0.71 0.00 -0.57 0.00 0.00 31.44 29.77 3dut n GLU 43 CO 0.00 0.00 0.00 0.66 -0.48 0.00 0.00 177.13 177.31 3dut h SER 44 N 0.00 0.00 0.45 1.62 4.64 -1.92 -3.12 113.55 115.23 3dut h SER 44 Ca 0.84 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 62.16 3dut h SER 44 Cb 2.71 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.80 3dut h SER 44 CO -0.43 0.08 0.00 0.49 -0.87 0.00 0.00 176.83 176.10 3dut n PHE 45 N -3.29 0.00 0.00 4.77 0.99 -0.60 -4.97 117.46 114.37 3dut n PHE 45 Ca -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.44 3dut n PHE 45 Cb 0.29 -0.25 0.00 0.00 -1.00 0.00 0.00 39.48 38.52 3dut n PHE 45 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 3dut n GLY 46 N 1.00 1.73 3.60 1.37 0.00 -1.18 -4.52 105.19 107.20 3dut n GLY 46 Ca 0.14 0.19 -0.43 0.00 0.00 0.00 0.00 46.02 45.92 3dut n GLY 46 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 3dut s ASP 47 N -4.00 6.38 -0.04 1.61 -4.77 -1.26 -4.48 116.67 110.11 3dut s ASP 47 Ca 0.00 0.83 0.22 0.00 -3.30 0.00 0.00 52.55 50.30 3dut s ASP 47 Cb 0.00 -2.54 0.40 0.00 -1.09 0.00 0.00 42.92 39.69 3dut s ASP 47 CO 0.00 -1.40 1.17 0.18 0.70 0.00 0.00 175.17 175.82 3dut n LEU 48 N 8.68 1.27 0.18 2.11 4.77 -1.26 -4.57 117.00 128.18 3dut n LEU 48 Ca 0.16 -2.31 0.06 0.00 -0.03 0.00 0.00 56.01 53.90 3dut n LEU 48 Cb 0.48 -0.10 0.23 0.00 -2.33 0.00 0.00 43.42 41.69 3dut n LEU 48 CO 0.70 0.65 0.64 0.77 -1.33 0.00 0.00 177.39 178.83 3dut h SER 49 N 0.92 0.00 -5.18 -1.43 4.64 -1.92 -3.45 113.55 107.13 3dut h SER 49 Ca -0.17 0.00 -0.25 0.00 -0.47 0.00 0.00 61.79 60.90 3dut h SER 49 Cb 1.69 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.63 3dut h SER 49 CO 0.07 0.34 -0.63 0.42 -0.87 0.00 0.00 176.83 176.17 3dut s THR 50 N -3.29 0.24 0.12 2.95 -4.23 -1.26 -5.03 115.64 105.13 3dut s THR 50 Ca 0.03 -1.97 -0.20 0.00 -1.18 0.00 0.00 61.69 58.36 3dut s THR 50 Cb 0.09 -2.33 -0.05 0.00 1.34 0.00 0.00 72.50 71.55 3dut s THR 50 CO 0.69 -0.21 1.72 -0.65 -0.54 0.00 0.00 174.62 175.62 3dut h PRO 51 N 2.66 0.02 -0.78 3.99 0.11 -1.99 0.24 132.00 136.25 3dut h PRO 51 Ca -0.36 -0.00 0.06 0.00 0.11 0.00 0.00 66.00 65.80 3dut h PRO 51 Cb 1.23 -0.00 -0.06 0.00 0.11 0.00 0.00 31.00 32.27 3dut h PRO 51 CO 0.58 0.01 0.47 -0.44 -0.21 0.00 0.00 178.00 178.42 3dut h ASP 52 N 0.02 0.74 -0.55 -2.05 3.45 -1.98 -0.54 116.42 115.50 3dut h ASP 52 Ca 0.08 0.02 0.10 0.00 0.43 0.00 0.00 57.03 57.66 3dut h ASP 52 Cb 0.11 -0.13 -0.08 0.00 -0.56 0.00 0.00 39.33 38.67 3dut h ASP 52 CO -0.16 0.48 0.10 0.00 -1.57 0.00 0.00 179.24 178.09 3dut h ALA 53 N 1.38 0.62 -0.15 3.45 0.00 -1.73 -0.61 119.26 122.22 3dut h ALA 53 Ca 0.34 0.12 -0.06 0.00 0.00 0.00 0.00 54.91 55.31 3dut h ALA 53 Cb 0.16 0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.12 3dut h ALA 53 CO -0.17 -0.32 -0.15 0.28 0.00 0.00 0.00 179.25 178.90 3dut h VAL 54 N 0.23 1.35 0.00 0.00 2.07 0.28 -2.19 116.25 117.98 3dut h VAL 54 Ca 0.28 -1.31 -0.06 0.00 0.82 0.00 0.00 66.70 66.44 3dut h VAL 54 Cb 0.40 1.88 -0.01 0.00 -1.52 0.00 0.00 31.29 32.04 3dut h VAL 54 CO -0.38 0.38 -0.28 0.24 0.02 0.00 0.00 177.57 177.56 3dut h MET 55 N -0.02 0.00 -0.01 1.57 2.07 -1.02 -2.32 114.93 115.21 3dut h MET 55 Ca 0.02 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.65 3dut h MET 55 Cb 0.68 0.00 0.00 0.00 -1.87 0.00 0.00 31.60 30.41 3dut h MET 55 CO 0.04 0.28 -0.34 0.41 1.07 0.00 0.00 176.91 178.37 3dut n GLY 56 N -0.60 -0.40 3.67 8.32 0.00 -0.25 -4.90 105.19 111.03 3dut n GLY 56 Ca -0.02 -0.49 -0.42 0.00 0.00 0.00 0.00 46.02 45.09 3dut n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3dut s ASN 57 N -2.50 6.59 0.52 1.61 3.84 -0.83 -4.85 114.94 119.31 3dut s ASN 57 Ca 0.22 2.44 0.29 0.00 0.21 0.00 0.00 52.86 56.03 3dut s ASN 57 Cb 0.19 -2.55 1.36 0.00 -0.55 0.00 0.00 41.25 39.70 3dut s ASN 57 CO 0.54 -0.94 2.00 -0.65 -2.79 0.00 0.00 177.10 175.27 3dut h PRO 58 N 9.26 0.00 0.06 0.43 0.11 -1.91 -1.43 132.00 138.52 3dut h PRO 58 Ca -0.43 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.68 3dut h PRO 58 Cb 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 3dut h PRO 58 CO 0.94 0.11 -0.03 0.87 -0.21 0.00 0.00 178.00 179.69 3dut h LYS 59 N 0.00 -0.08 -0.66 1.05 1.57 -1.95 -0.26 116.57 116.24 3dut h LYS 59 Ca -0.00 0.01 0.06 0.00 -1.87 0.00 0.00 60.65 58.85 3dut h LYS 59 Cb 0.47 0.02 -0.06 0.00 0.08 0.00 0.00 32.23 32.75 3dut h LYS 59 CO 0.01 0.29 0.36 0.28 -0.57 0.00 0.00 179.45 179.82 3dut h VAL 60 N -0.46 0.95 -0.12 0.50 2.07 -1.80 -1.13 116.25 116.25 3dut h VAL 60 Ca -0.01 -0.22 -0.01 0.00 0.82 0.00 0.00 66.70 67.28 3dut h VAL 60 Cb 0.41 0.23 -0.01 0.00 -1.52 0.00 0.00 31.29 30.41 3dut h VAL 60 CO 0.01 0.12 0.04 0.11 0.02 0.00 0.00 177.57 177.88 3dut h LYS 61 N 0.65 0.18 -0.41 1.57 1.57 -1.08 0.16 116.57 119.21 3dut h LYS 61 Ca 0.30 -0.03 -0.04 0.00 -1.87 0.00 0.00 60.65 59.01 3dut h LYS 61 Cb 0.21 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.47 3dut h LYS 61 CO -0.20 0.30 0.08 0.00 -0.57 0.00 0.00 179.45 179.07 3dut h ALA 62 N 0.87 1.38 -0.14 3.86 0.00 -0.84 -1.09 119.26 123.30 3dut h ALA 62 Ca 0.04 -0.17 -0.19 0.00 0.00 0.00 0.00 54.91 54.58 3dut h ALA 62 Cb 0.19 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.80 3dut h ALA 62 CO -0.00 0.45 -0.70 1.25 0.00 0.00 0.00 179.25 180.24 3dut h HIS 63 N 0.60 0.80 -0.45 0.00 -0.00 -0.87 -2.26 115.15 112.97 3dut h HIS 63 Ca 0.14 -0.34 0.08 0.00 -0.00 0.00 0.00 60.37 60.26 3dut h HIS 63 Cb 0.25 -0.13 -0.07 0.00 -0.00 0.00 0.00 27.41 27.46 3dut h HIS 63 CO 0.01 1.12 0.00 0.78 -0.00 0.00 0.00 177.93 179.84 3dut h GLY 64 N 0.95 0.46 0.68 5.26 0.00 -0.22 0.13 103.07 110.33 3dut h GLY 64 Ca -0.03 0.05 0.02 0.00 0.00 0.00 0.00 47.33 47.38 3dut h GLY 64 CO 0.13 -0.12 -0.10 1.70 0.00 0.00 0.00 176.54 178.16 3dut h LYS 65 N 0.12 -0.13 -0.44 4.80 3.64 -1.16 0.20 116.57 123.59 3dut h LYS 65 Ca 0.23 0.01 0.03 0.00 -1.27 0.00 0.00 60.65 59.64 3dut h LYS 65 Cb 0.33 0.03 -0.03 0.00 -0.41 0.00 0.00 32.23 32.14 3dut h LYS 65 CO -0.37 -0.09 0.24 -0.22 -2.27 0.00 0.00 179.45 176.74 3dut h LYS 66 N -0.14 0.47 -0.09 1.90 3.64 -0.86 0.10 116.57 121.59 3dut h LYS 66 Ca 0.06 -0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.40 3dut h LYS 66 Cb 0.21 -0.11 -0.00 0.00 -0.41 0.00 0.00 32.23 31.93 3dut h LYS 66 CO -0.14 0.31 0.02 0.28 -2.27 0.00 0.00 179.45 177.65 3dut h VAL 67 N 0.48 1.19 0.00 2.00 2.07 -0.52 -2.73 116.25 118.75 3dut h VAL 67 Ca 0.18 -0.59 -0.05 0.00 0.82 0.00 0.00 66.70 67.07 3dut h VAL 67 Cb 0.06 1.42 -0.01 0.00 -1.52 0.00 0.00 31.29 31.24 3dut h VAL 67 CO -0.11 0.17 -0.24 -0.07 0.02 0.00 0.00 177.57 177.34 3dut h LEU 68 N -0.07 0.00 -0.38 2.57 3.38 -0.44 -0.97 115.31 119.41 3dut h LEU 68 Ca 0.03 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.97 3dut h LEU 68 Cb 0.24 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.98 3dut h LEU 68 CO 0.00 0.24 0.12 1.23 0.09 0.00 0.00 178.44 180.12 3dut h GLY 69 N 1.93 0.64 0.91 0.83 0.00 -0.72 0.70 103.07 107.36 3dut h GLY 69 Ca -0.00 -0.38 -0.03 0.00 0.00 0.00 0.00 47.33 46.92 3dut h GLY 69 CO 0.03 0.35 0.09 0.00 0.00 0.00 0.00 176.54 177.02 3dut h ALA 70 N 0.96 0.44 -0.68 3.60 0.00 -1.16 -1.41 119.26 121.02 3dut h ALA 70 Ca 0.12 -0.17 0.02 0.00 0.00 0.00 0.00 54.91 54.88 3dut h ALA 70 Cb 0.26 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 17.89 3dut h ALA 70 CO -0.00 0.10 0.45 0.35 0.00 0.00 0.00 179.25 180.14 3dut h PHE 71 N 0.38 0.81 -0.38 0.00 3.57 -0.53 -2.24 116.94 118.55 3dut h PHE 71 Ca 0.11 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.58 3dut h PHE 71 Cb 0.28 -0.27 -0.02 0.00 2.79 0.00 0.00 35.95 38.73 3dut h PHE 71 CO 0.01 0.49 0.08 1.03 -2.23 0.00 0.00 178.31 177.69 3dut h SER 72 N 0.86 0.59 0.13 0.41 0.87 0.81 -2.33 113.55 114.88 3dut h SER 72 Ca 0.26 -0.25 -0.07 0.00 -1.23 0.00 0.00 61.79 60.50 3dut h SER 72 Cb -0.01 -0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 61.78 3dut h SER 72 CO -0.07 0.68 -0.24 -0.78 -0.53 0.00 0.00 176.83 175.90 3dut h ASP 73 N 0.47 0.20 0.15 6.23 3.58 -0.94 -1.78 116.42 124.34 3dut h ASP 73 Ca 0.12 -0.06 -0.01 0.00 0.42 0.00 0.00 57.03 57.50 3dut h ASP 73 Cb 0.33 -0.05 -0.00 0.00 1.72 0.00 0.00 39.33 41.33 3dut h ASP 73 CO 0.00 0.45 -0.06 1.23 -2.88 0.00 0.00 179.24 177.98 3dut h GLY 74 N 0.92 0.00 2.00 -0.78 0.00 -0.85 -1.34 103.07 103.02 3dut h GLY 74 Ca 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.35 3dut h GLY 74 CO 0.04 0.00 -0.07 1.41 0.00 0.00 0.00 176.54 177.92 3dut h LEU 75 N 0.00 0.00 0.00 3.11 3.38 -1.17 -0.83 115.31 119.80 3dut h LEU 75 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3dut h LEU 75 Cb 0.16 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.91 3dut h LEU 75 CO 0.01 0.07 0.00 0.00 0.09 0.00 0.00 178.44 178.61 3dut n ALA 76 N -2.30 2.20 -2.36 1.53 0.00 -0.51 -3.97 120.51 115.10 3dut n ALA 76 Ca -0.02 -0.10 -0.05 0.00 0.00 0.00 0.00 53.44 53.27 3dut n ALA 76 Cb 0.17 -1.41 0.06 0.00 0.00 0.00 0.00 19.45 18.27 3dut n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3dut n HIS 77 N -1.44 1.22 0.30 0.00 8.25 -0.32 -4.90 115.22 118.34 3dut n HIS 77 Ca 0.08 -1.73 0.13 0.00 -0.26 0.00 0.00 57.72 55.94 3dut n HIS 77 Cb 0.27 -0.25 0.60 0.00 1.12 0.00 0.00 29.99 31.73 3dut n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 3dut h LEU 78 N 1.92 0.00 -0.17 2.41 3.38 -1.67 2.53 115.31 123.71 3dut h LEU 78 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3dut h LEU 78 Cb 1.43 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.18 3dut h LEU 78 CO 0.30 0.00 -0.58 0.47 0.09 0.00 0.00 178.44 178.72 3dut n ASP 79 N -2.40 0.84 -2.81 -0.43 8.00 -1.26 -2.96 116.55 115.52 3dut n ASP 79 Ca 0.00 -0.65 -0.21 0.00 0.71 0.00 0.00 54.79 54.64 3dut n ASP 79 Cb 0.16 0.44 -0.01 0.00 -0.02 0.00 0.00 41.12 41.68 3dut n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 3dut n ASN 80 N -1.23 3.07 -0.03 -2.24 4.05 0.85 -4.75 115.26 114.96 3dut n ASN 80 Ca 0.07 -3.33 -0.13 0.00 0.45 0.00 0.00 54.58 51.63 3dut n ASN 80 Cb 0.35 -0.54 -0.11 0.00 1.23 0.00 0.00 39.78 40.71 3dut n ASN 80 CO 0.00 0.00 0.00 -0.07 -3.05 0.00 0.00 177.26 174.14 3dut h LEU 81 N 2.88 -0.01 -0.32 1.20 3.38 -1.73 -1.45 115.31 119.28 3dut h LEU 81 Ca 0.12 -0.65 0.05 0.00 0.09 0.00 0.00 57.88 57.49 3dut h LEU 81 Cb 0.87 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.57 3dut h LEU 81 CO 0.69 0.65 0.02 0.11 0.09 0.00 0.00 178.44 180.00 3dut h LYS 82 N -0.67 0.12 -0.04 1.13 1.57 -1.89 -1.98 116.57 114.82 3dut h LYS 82 Ca -0.00 -0.01 0.02 0.00 -1.87 0.00 0.00 60.65 58.79 3dut h LYS 82 Cb 0.65 -0.03 -0.04 0.00 0.08 0.00 0.00 32.23 32.90 3dut h LYS 82 CO 0.00 0.08 -0.36 0.78 -0.57 0.00 0.00 179.45 179.38 3dut h GLY 83 N 0.12 -1.24 2.00 3.86 0.00 -1.95 -2.18 103.07 103.68 3dut h GLY 83 Ca 0.15 0.66 0.00 0.00 0.00 0.00 0.00 47.33 48.14 3dut h GLY 83 CO -0.24 -0.33 0.00 -0.37 0.00 0.00 0.00 176.54 175.60 3dut n THR 84 N -4.45 0.95 0.21 4.70 5.66 -0.54 -2.49 114.28 118.32 3dut n THR 84 Ca -0.05 0.55 0.06 0.00 -3.05 0.00 0.00 64.05 61.56 3dut n THR 84 Cb 0.26 -1.53 0.09 0.00 -1.55 0.00 0.00 70.33 67.59 3dut n THR 84 CO 0.00 0.00 0.00 0.49 -3.05 0.00 0.00 175.07 172.51 3dut n PHE 85 N -2.27 0.19 0.25 1.09 3.01 -0.78 -4.79 117.46 114.16 3dut n PHE 85 Ca -0.00 -0.20 -0.16 0.00 1.01 0.00 0.00 57.45 58.10 3dut n PHE 85 Cb 0.11 -0.01 -0.08 0.00 -0.01 0.00 0.00 39.48 39.48 3dut n PHE 85 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3dut h ALA 86 N 2.14 -0.58 0.00 4.37 0.00 -1.08 1.45 119.26 125.56 3dut h ALA 86 Ca 0.00 -0.14 -0.09 0.00 0.00 0.00 0.00 54.91 54.68 3dut h ALA 86 Cb 0.57 0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.58 3dut h ALA 86 CO 0.00 -0.80 -0.41 1.79 0.00 0.00 0.00 179.25 179.82 3dut h THR 87 N -0.63 1.14 -0.29 0.00 1.35 -1.86 -0.31 112.91 112.31 3dut h THR 87 Ca -0.06 -1.50 -0.12 0.00 -0.55 0.00 0.00 66.41 64.19 3dut h THR 87 Cb 0.47 1.84 -0.01 0.00 -1.73 0.00 0.00 68.15 68.72 3dut h THR 87 CO 0.10 0.41 -0.31 -0.07 -0.25 0.00 0.00 175.52 175.39 3dut h LEU 88 N 0.00 0.63 -0.48 3.87 3.38 -1.63 -2.18 115.31 118.91 3dut h LEU 88 Ca -0.00 -0.25 -0.03 0.00 0.09 0.00 0.00 57.88 57.68 3dut h LEU 88 Cb 0.81 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.36 3dut h LEU 88 CO 0.05 0.91 0.18 -1.28 0.09 0.00 0.00 178.44 178.39 3dut h SER 89 N 0.52 0.68 -0.92 -0.43 0.87 0.33 -2.28 113.55 112.33 3dut h SER 89 Ca 0.06 -0.18 0.02 0.00 -1.23 0.00 0.00 61.79 60.46 3dut h SER 89 Cb 0.80 -0.18 -0.05 0.00 -0.44 0.00 0.00 62.40 62.54 3dut h SER 89 CO 0.07 0.68 0.60 -0.33 -0.53 0.00 0.00 176.83 177.32 3dut h GLU 90 N 0.64 1.18 -0.13 2.24 5.08 -0.89 -1.93 114.58 120.76 3dut h GLU 90 Ca 0.16 -0.07 -0.00 0.00 -1.00 0.00 0.00 59.36 58.45 3dut h GLU 90 Cb 0.22 -0.27 -0.01 0.00 0.50 0.00 0.00 28.75 29.20 3dut h GLU 90 CO -0.01 0.78 0.08 1.25 -1.00 0.00 0.00 179.01 180.11 3dut h LEU 91 N 1.22 0.16 -1.60 1.33 5.85 -1.18 0.92 115.31 122.00 3dut h LEU 91 Ca 0.35 -0.04 -0.03 0.00 0.84 0.00 0.00 57.88 59.00 3dut h LEU 91 Cb -0.10 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 40.89 3dut h LEU 91 CO -0.09 0.15 -0.08 0.45 -0.34 0.00 0.00 178.44 178.53 3dut h HIS 92 N 0.15 0.16 0.08 1.25 3.86 -1.07 -1.87 115.15 117.71 3dut h HIS 92 Ca 0.05 -0.01 -0.00 0.00 -1.16 0.00 0.00 60.37 59.24 3dut h HIS 92 Cb 0.02 -0.05 0.00 0.00 1.06 0.00 0.00 27.41 28.44 3dut h HIS 92 CO -0.06 0.24 -0.04 0.00 0.86 0.00 0.00 177.93 178.93 3dut h ASP 94 N -1.01 0.74 0.00 0.00 3.45 -0.71 -3.12 116.42 115.77 3dut h ASP 94 Ca -0.01 -0.46 -0.26 0.00 0.43 0.00 0.00 57.03 56.73 3dut h ASP 94 Cb 0.28 -0.22 -0.04 0.00 -0.56 0.00 0.00 39.33 38.79 3dut h ASP 94 CO 0.02 1.22 -1.95 0.29 -1.57 0.00 0.00 179.24 177.25 3dut n LYS 95 N -3.92 0.40 0.10 3.56 4.76 -0.73 -4.70 118.16 117.63 3dut n LYS 95 Ca -0.05 0.11 0.10 0.00 -2.87 0.00 0.00 58.31 55.59 3dut n LYS 95 Cb 0.70 -1.28 -0.01 0.00 -1.84 0.00 0.00 35.03 32.60 3dut n LYS 95 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 3dut h LEU 96 N -0.14 0.00 -1.23 -0.35 3.38 -1.56 -3.49 115.31 111.93 3dut h LEU 96 Ca -0.39 0.00 -0.41 0.00 0.09 0.00 0.00 57.88 57.17 3dut h LEU 96 Cb 1.53 0.00 0.08 0.00 0.09 0.00 0.00 40.66 42.36 3dut h LEU 96 CO -0.11 0.10 -0.75 1.41 0.09 0.00 0.00 178.44 179.19 3dut n HIS 97 N -2.74 -2.40 -3.39 1.13 8.25 -0.02 -4.95 115.22 111.10 3dut n HIS 97 Ca -0.01 0.94 -0.39 0.00 -0.26 0.00 0.00 57.72 58.00 3dut n HIS 97 Cb 0.60 -4.63 -0.09 0.00 1.12 0.00 0.00 29.99 27.00 3dut n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3dut s VAL 98 N -3.39 5.18 0.07 1.59 1.01 -0.78 -5.02 120.40 119.06 3dut s VAL 98 Ca 0.38 0.60 -0.31 0.00 0.00 0.00 0.00 61.98 62.65 3dut s VAL 98 Cb -0.18 -3.70 -0.10 0.00 0.00 0.00 0.00 36.38 32.40 3dut s VAL 98 CO 0.77 0.18 1.91 -0.67 0.00 0.00 0.00 175.10 177.29 3dut n ASP 99 N 5.11 4.08 0.25 3.32 4.64 -1.26 -4.79 116.55 127.90 3dut n ASP 99 Ca -0.08 0.95 0.12 0.00 -1.38 0.00 0.00 54.79 54.39 3dut n ASP 99 Cb 0.51 -1.53 0.62 0.00 -1.04 0.00 0.00 41.12 39.68 3dut n ASP 99 CO 0.00 0.00 0.00 -0.65 -0.82 0.00 0.00 177.20 175.73 3dut h PRO 100 N 9.54 0.00 -0.38 -0.67 0.11 -1.96 0.06 132.00 138.71 3dut h PRO 100 Ca -0.48 0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.65 3dut h PRO 100 Cb 1.23 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.32 3dut h PRO 100 CO 0.94 0.00 0.25 1.49 -0.21 0.00 0.00 178.00 180.48 3dut h GLU 101 N 0.00 0.41 -0.64 1.05 4.57 -1.98 -0.68 114.58 117.30 3dut h GLU 101 Ca 0.00 -0.02 0.09 0.00 -1.18 0.00 0.00 59.36 58.24 3dut h GLU 101 Cb 0.55 -0.09 -0.04 0.00 -0.16 0.00 0.00 28.75 29.00 3dut h GLU 101 CO 0.00 0.27 0.43 -0.91 -1.18 0.00 0.00 179.01 177.62 3dut h ASN 102 N 0.42 0.47 -0.49 1.04 4.21 -1.34 -1.45 115.58 118.43 3dut h ASN 102 Ca 0.15 0.01 -0.08 0.00 1.21 0.00 0.00 56.30 57.59 3dut h ASN 102 Cb 0.08 -0.09 -0.02 0.00 -1.12 0.00 0.00 38.32 37.18 3dut h ASN 102 CO -0.03 0.29 0.01 -0.26 -1.29 0.00 0.00 177.43 176.14 3dut h PHE 103 N 0.52 0.95 -0.38 1.19 0.04 -1.30 0.00 116.94 117.96 3dut h PHE 103 Ca 0.29 -0.16 -0.01 0.00 2.80 0.00 0.00 57.97 60.89 3dut h PHE 103 Cb 0.46 -0.25 -0.02 0.00 2.20 0.00 0.00 35.95 38.34 3dut h PHE 103 CO -0.00 0.89 0.19 0.00 -0.60 0.00 0.00 178.31 178.78 3dut h ARG 104 N 0.73 0.54 -0.51 1.51 3.08 -1.27 -1.17 114.38 117.29 3dut h ARG 104 Ca 0.14 -0.08 -0.02 0.00 0.07 0.00 0.00 59.98 60.09 3dut h ARG 104 Cb 0.51 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.43 3dut h ARG 104 CO 0.02 0.48 0.24 -0.07 -1.07 0.00 0.00 179.97 179.56 3dut h LEU 105 N 0.48 0.67 -1.08 3.04 3.38 -1.14 -1.76 115.31 118.90 3dut h LEU 105 Ca 0.13 -0.14 0.01 0.00 0.09 0.00 0.00 57.88 57.98 3dut h LEU 105 Cb 0.11 -0.17 -0.05 0.00 0.09 0.00 0.00 40.66 40.64 3dut h LEU 105 CO -0.02 0.62 0.63 0.25 0.09 0.00 0.00 178.44 180.01 3dut h LEU 106 N 0.68 1.08 -0.70 1.67 5.85 -0.89 -1.10 115.31 121.90 3dut h LEU 106 Ca 0.17 -0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.86 3dut h LEU 106 Cb 0.14 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 40.87 3dut h LEU 106 CO -0.02 0.77 0.39 1.23 -0.34 0.00 0.00 178.44 180.48 3dut h GLY 107 N 1.27 1.03 1.32 3.75 0.00 -0.68 0.53 103.07 110.28 3dut h GLY 107 Ca 0.35 -0.46 -0.14 0.00 0.00 0.00 0.00 47.33 47.08 3dut h GLY 107 CO -0.08 0.44 -0.37 3.43 0.00 0.00 0.00 176.54 179.96 3dut h ASN 108 N 0.96 0.80 -0.54 0.19 2.35 -0.78 -1.34 115.58 117.21 3dut h ASN 108 Ca 0.25 -0.35 -0.04 0.00 -0.55 0.00 0.00 56.30 55.61 3dut h ASN 108 Cb 0.02 -0.22 -0.02 0.00 0.05 0.00 0.00 38.32 38.14 3dut h ASN 108 CO -0.04 1.08 0.19 0.58 -1.65 0.00 0.00 177.43 177.59 3dut h VAL 109 N 0.62 1.23 -0.66 2.81 2.07 -0.82 -1.02 116.25 120.48 3dut h VAL 109 Ca 0.06 -0.75 0.09 0.00 0.82 0.00 0.00 66.70 66.92 3dut h VAL 109 Cb 0.92 0.69 -0.07 0.00 -1.52 0.00 0.00 31.29 31.31 3dut h VAL 109 CO 0.08 0.28 0.30 0.25 0.02 0.00 0.00 177.57 178.50 3dut h LEU 110 N 0.75 0.37 -0.28 2.57 5.85 0.23 0.17 115.31 124.97 3dut h LEU 110 Ca 0.18 0.06 0.00 0.00 0.84 0.00 0.00 57.88 58.97 3dut h LEU 110 Cb 0.24 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.27 3dut h LEU 110 CO -0.01 0.21 0.18 0.58 -0.34 0.00 0.00 178.44 179.06 3dut h VAL 111 N 0.52 1.06 -0.96 1.05 2.07 -0.88 -0.09 116.25 119.03 3dut h VAL 111 Ca 0.33 -0.13 0.06 0.00 0.82 0.00 0.00 66.70 67.78 3dut h VAL 111 Cb 0.36 0.66 -0.06 0.00 -1.52 0.00 0.00 31.29 30.73 3dut h VAL 111 CO -0.28 0.07 0.62 0.00 0.02 0.00 0.00 177.57 178.00 3dut h VAL 113 N 1.11 1.28 -0.46 0.00 2.07 -0.30 -0.15 116.25 119.81 3dut h VAL 113 Ca 0.41 -1.54 -0.12 0.00 0.82 0.00 0.00 66.70 66.26 3dut h VAL 113 Cb 0.17 1.41 -0.01 0.00 -1.52 0.00 0.00 31.29 31.34 3dut h VAL 113 CO -0.16 0.51 -0.19 -0.07 0.02 0.00 0.00 177.57 177.68 3dut h LEU 114 N 0.66 0.96 -0.19 2.57 3.38 -0.55 0.79 115.31 122.94 3dut h LEU 114 Ca 0.06 -0.39 -0.00 0.00 0.09 0.00 0.00 57.88 57.63 3dut h LEU 114 Cb 0.93 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.41 3dut h LEU 114 CO 0.09 1.14 0.10 0.00 0.09 0.00 0.00 178.44 179.85 3dut h ALA 115 N 0.85 0.24 -0.85 1.53 0.00 -1.03 -0.50 119.26 119.51 3dut h ALA 115 Ca 0.11 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3dut h ALA 115 Cb 0.76 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.44 3dut h ALA 115 CO 0.06 -0.22 0.55 1.25 0.00 0.00 0.00 179.25 180.89 3dut h HIS 116 N 0.19 1.08 0.22 0.00 -0.00 -0.69 0.28 115.15 116.25 3dut h HIS 116 Ca 0.07 0.02 -0.32 0.00 -0.00 0.00 0.00 60.37 60.13 3dut h HIS 116 Cb 0.08 -0.36 0.03 0.00 -0.00 0.00 0.00 27.41 27.16 3dut h HIS 116 CO -0.04 0.69 -1.42 1.25 -0.00 0.00 0.00 177.93 178.42 3dut h HIS 117 N 1.16 0.89 0.00 5.26 6.17 -0.71 -3.35 115.15 124.57 3dut h HIS 117 Ca 0.31 -0.64 0.00 0.00 0.71 0.00 0.00 60.37 60.75 3dut h HIS 117 Cb -0.11 -0.04 0.00 0.00 2.52 0.00 0.00 27.41 29.78 3dut h HIS 117 CO 0.00 1.50 -1.17 1.19 0.71 0.00 0.00 177.93 180.16 3dut n PHE 118 N -3.68 0.03 -2.51 5.26 0.99 -0.21 -5.05 117.46 112.28 3dut n PHE 118 Ca -0.15 0.01 0.00 0.00 -0.00 0.00 0.00 57.45 57.31 3dut n PHE 118 Cb 1.08 -0.17 0.00 0.00 -1.00 0.00 0.00 39.48 39.40 3dut n PHE 118 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 3dut n GLY 119 N 1.44 3.07 0.43 1.37 0.00 0.99 -2.06 105.19 110.43 3dut n GLY 119 Ca 0.02 -0.24 0.24 0.00 0.00 0.00 0.00 46.02 46.04 3dut n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3dut h LYS 120 N 0.00 0.14 -0.02 1.61 2.10 -1.97 0.32 116.57 118.74 3dut h LYS 120 Ca 0.00 -0.01 0.01 0.00 -2.00 0.00 0.00 60.65 58.65 3dut h LYS 120 Cb 0.00 -0.03 -0.00 0.00 -0.90 0.00 0.00 32.23 31.30 3dut h LYS 120 CO 0.00 0.09 0.03 1.49 -2.00 0.00 0.00 179.45 179.06 3dut h GLU 121 N 0.14 0.00 -3.66 0.07 4.81 -1.80 -3.30 114.58 110.84 3dut h GLU 121 Ca 0.41 0.00 -0.73 0.00 -0.13 0.00 0.00 59.36 58.91 3dut h GLU 121 Cb 1.40 0.00 -0.09 0.00 0.63 0.00 0.00 28.75 30.69 3dut h GLU 121 CO -0.06 0.00 2.65 0.34 -0.73 0.00 0.00 179.01 181.21 3dut n PHE 122 N -3.79 3.16 -1.41 0.92 7.35 0.11 -4.94 117.46 118.86 3dut n PHE 122 Ca -0.02 -2.89 -0.30 0.00 -0.76 0.00 0.00 57.45 53.48 3dut n PHE 122 Cb 0.11 -2.25 0.11 0.00 0.35 0.00 0.00 39.48 37.81 3dut n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3dut s THR 123 N 1.70 2.79 0.26 -2.13 -4.23 -1.24 -4.68 115.64 108.10 3dut s THR 123 Ca 0.45 0.26 -0.02 0.00 -1.18 0.00 0.00 61.69 61.20 3dut s THR 123 Cb 0.13 -2.90 0.24 0.00 1.34 0.00 0.00 72.50 71.30 3dut s THR 123 CO -0.05 -0.33 1.78 -0.65 -0.54 0.00 0.00 174.62 174.83 3dut h PRO 124 N -1.32 0.69 -0.39 3.99 0.11 -1.93 0.89 132.00 134.03 3dut h PRO 124 Ca -0.48 -0.04 -0.08 0.00 0.11 0.00 0.00 66.00 65.50 3dut h PRO 124 Cb 1.28 -0.15 -0.02 0.00 0.11 0.00 0.00 31.00 32.22 3dut h PRO 124 CO 0.58 0.45 -0.09 -1.35 -0.21 0.00 0.00 178.00 177.38 3dut h PRO 125 N 0.71 0.68 -0.39 1.05 0.11 -1.99 -1.26 132.00 130.90 3dut h PRO 125 Ca 0.44 -0.21 -0.07 0.00 0.11 0.00 0.00 66.00 66.28 3dut h PRO 125 Cb 0.55 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 31.58 3dut h PRO 125 CO -0.32 0.76 -0.02 0.28 -0.21 0.00 0.00 178.00 178.50 3dut h VAL 126 N 0.62 1.26 -0.37 3.15 2.07 -1.75 -2.46 116.25 118.76 3dut h VAL 126 Ca 0.11 -1.03 0.01 0.00 0.82 0.00 0.00 66.70 66.61 3dut h VAL 126 Cb 0.53 1.16 -0.02 0.00 -1.52 0.00 0.00 31.29 31.44 3dut h VAL 126 CO 0.03 0.35 0.24 -0.61 0.02 0.00 0.00 177.57 177.60 3dut h GLN 127 N 0.52 0.47 -0.75 1.57 4.15 -0.51 -1.89 115.11 118.67 3dut h GLN 127 Ca 0.11 -0.03 0.07 0.00 0.77 0.00 0.00 58.65 59.57 3dut h GLN 127 Cb 0.50 -0.11 -0.06 0.00 0.21 0.00 0.00 27.48 28.02 3dut h GLN 127 CO 0.02 0.31 0.43 0.00 -1.93 0.00 0.00 178.83 177.67 3dut h ALA 128 N 1.15 1.03 -0.04 3.38 0.00 -1.13 0.20 119.26 123.84 3dut h ALA 128 Ca 0.14 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.07 3dut h ALA 128 Cb -0.03 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.60 3dut h ALA 128 CO -0.04 0.12 0.02 0.00 0.00 0.00 0.00 179.25 179.34 3dut h ALA 129 N 1.39 0.05 -0.23 0.00 0.00 -1.16 -2.16 119.26 117.15 3dut h ALA 129 Ca 0.34 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.25 3dut h ALA 129 Cb 0.22 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 3dut h ALA 129 CO -0.20 -0.46 0.11 1.88 0.00 0.00 0.00 179.25 180.59 3dut h TYR 130 N 0.04 0.30 -0.54 0.00 0.05 -0.74 -2.11 116.97 113.97 3dut h TYR 130 Ca 0.02 0.00 -0.08 0.00 0.05 0.00 0.00 58.73 58.71 3dut h TYR 130 Cb 0.00 -0.10 -0.02 0.00 1.01 0.00 0.00 36.73 37.62 3dut h TYR 130 CO -0.09 0.23 -0.00 1.96 -1.05 0.00 0.00 178.16 179.21 3dut h GLN 131 N 0.32 0.93 -0.57 4.88 1.08 -0.24 0.05 115.11 121.56 3dut h GLN 131 Ca 0.08 -0.27 -0.07 0.00 -1.45 0.00 0.00 58.65 56.94 3dut h GLN 131 Cb 0.03 -0.10 -0.02 0.00 -0.05 0.00 0.00 27.48 27.34 3dut h GLN 131 CO -0.01 0.92 0.08 0.87 -0.95 0.00 0.00 178.83 179.74 3dut h LYS 132 N 0.86 0.92 -0.09 1.46 1.57 -0.96 -1.92 116.57 118.41 3dut h LYS 132 Ca 0.16 -0.23 -0.01 0.00 -1.87 0.00 0.00 60.65 58.70 3dut h LYS 132 Cb 0.51 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.70 3dut h LYS 132 CO 0.02 0.86 0.02 0.28 -0.57 0.00 0.00 179.45 180.07 3dut h VAL 133 N 0.86 1.18 -0.07 0.50 2.07 -0.78 -0.84 116.25 119.18 3dut h VAL 133 Ca 0.18 -0.56 -0.12 0.00 0.82 0.00 0.00 66.70 67.02 3dut h VAL 133 Cb 0.40 1.39 -0.01 0.00 -1.52 0.00 0.00 31.29 31.55 3dut h VAL 133 CO 0.01 0.16 -0.49 -0.37 0.02 0.00 0.00 177.57 176.90 3dut h VAL 134 N -0.06 1.35 -0.34 2.57 -1.51 -0.94 0.07 116.25 117.39 3dut h VAL 134 Ca 0.03 -1.72 -0.04 0.00 -1.23 0.00 0.00 66.70 63.74 3dut h VAL 134 Cb 0.23 1.84 -0.01 0.00 -2.13 0.00 0.00 31.29 31.22 3dut h VAL 134 CO -0.00 0.51 0.07 0.00 -1.23 0.00 0.00 177.57 176.92 3dut h ALA 135 N 1.34 0.45 -0.44 5.19 0.00 -1.27 -1.15 119.26 123.37 3dut h ALA 135 Ca 0.01 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.71 3dut h ALA 135 Cb 0.93 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.57 3dut h ALA 135 CO 0.07 0.13 0.22 0.78 0.00 0.00 0.00 179.25 180.45 3dut h GLY 136 N 0.39 0.67 0.92 0.00 0.00 -0.63 0.22 103.07 104.64 3dut h GLY 136 Ca 0.10 -0.33 -0.00 0.00 0.00 0.00 0.00 47.33 47.10 3dut h GLY 136 CO 0.00 0.31 -0.03 -2.08 0.00 0.00 0.00 176.54 174.75 3dut h VAL 137 N 0.57 0.99 -0.34 4.60 2.07 -1.01 0.34 116.25 123.47 3dut h VAL 137 Ca 0.15 -0.17 0.04 0.00 0.82 0.00 0.00 66.70 67.54 3dut h VAL 137 Cb 0.11 1.11 -0.04 0.00 -1.52 0.00 0.00 31.29 30.95 3dut h VAL 137 CO -0.02 0.04 0.11 0.00 0.02 0.00 0.00 177.57 177.72 3dut h ALA 138 N 0.78 0.39 -0.84 1.67 0.00 -0.90 0.40 119.26 120.75 3dut h ALA 138 Ca -0.01 0.05 0.01 0.00 0.00 0.00 0.00 54.91 54.95 3dut h ALA 138 Cb 0.13 0.03 -0.04 0.00 0.00 0.00 0.00 17.79 17.92 3dut h ALA 138 CO 0.01 -0.29 0.55 -0.91 0.00 0.00 0.00 179.25 178.62 3dut h ASN 139 N 0.25 0.97 -0.41 0.00 2.35 -0.47 -0.50 115.58 117.77 3dut h ASN 139 Ca 0.16 -0.03 -0.08 0.00 -0.55 0.00 0.00 56.30 55.80 3dut h ASN 139 Cb 0.14 -0.24 -0.01 0.00 0.05 0.00 0.00 38.32 38.25 3dut h ASN 139 CO -0.17 0.70 -0.05 0.00 -1.65 0.00 0.00 177.43 176.26 3dut h ALA 140 N 1.47 0.55 0.00 -0.83 0.00 -0.16 -2.05 119.26 118.24 3dut h ALA 140 Ca 0.31 -0.29 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 3dut h ALA 140 Cb -0.13 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.51 3dut h ALA 140 CO -0.07 0.38 -0.20 -0.07 0.00 0.00 0.00 179.25 179.30 3dut h LEU 141 N 0.57 0.00 0.00 0.00 3.38 -0.62 -2.79 115.31 115.85 3dut h LEU 141 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 3dut h LEU 141 Cb 0.55 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.30 3dut h LEU 141 CO 0.03 0.20 -0.42 0.00 0.09 0.00 0.00 178.44 178.34 3dut n ALA 142 N -2.26 2.80 0.02 1.53 0.00 -0.22 -4.46 120.51 117.92 3dut n ALA 142 Ca -0.01 -0.20 -0.01 0.00 0.00 0.00 0.00 53.44 53.23 3dut n ALA 142 Cb 0.35 -1.26 0.28 0.00 0.00 0.00 0.00 19.45 18.83 3dut n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 3dut h HIS 143 N 0.00 0.51 -0.42 0.00 6.17 -1.08 -2.25 115.15 118.07 3dut h HIS 143 Ca 0.00 -0.07 0.00 0.00 0.71 0.00 0.00 60.37 61.01 3dut h HIS 143 Cb 0.70 -0.14 0.00 0.00 2.52 0.00 0.00 27.41 30.49 3dut h HIS 143 CO 0.00 0.56 0.00 1.63 0.71 0.00 0.00 177.93 180.83 3dut n LYS 144 N -4.23 2.21 -2.19 5.26 4.76 -1.26 -4.94 118.16 117.77 3dut n LYS 144 Ca 0.01 -1.61 -0.35 0.00 -2.87 0.00 0.00 58.31 53.48 3dut n LYS 144 Cb 0.30 -1.43 0.01 0.00 -1.84 0.00 0.00 35.03 32.06 3dut n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 3dut s TYR 145 N -1.51 2.59 0.00 2.13 2.02 -0.85 -4.71 117.35 117.01 3dut s TYR 145 Ca 0.30 1.53 0.00 0.00 -0.37 0.00 0.00 57.07 58.53 3dut s TYR 145 Cb 0.17 -3.35 0.00 0.00 -0.40 0.00 0.00 41.96 38.38 3dut s TYR 145 CO 0.18 -1.76 0.00 -2.39 -1.57 0.00 0.00 175.55 170.01