#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dut s HIS 2 N 0.00 0.05 -0.00 6.34 3.76 -1.26 -4.88 115.29 119.30 3dut s HIS 2 Ca 0.00 0.26 0.06 0.00 -0.15 0.00 0.00 55.06 55.23 3dut s HIS 2 Cb 0.00 -0.48 -0.03 0.00 1.11 0.00 0.00 32.58 33.19 3dut s HIS 2 CO 0.00 -0.21 -0.20 -0.51 -0.85 0.00 0.00 174.74 172.98 3dut s LEU 3 N 2.18 2.47 0.81 0.89 1.02 -1.26 -5.10 118.68 119.69 3dut s LEU 3 Ca 0.05 -0.38 -0.11 0.00 0.02 0.00 0.00 54.13 53.71 3dut s LEU 3 Cb -0.12 -1.47 0.08 0.00 0.02 0.00 0.00 46.19 44.70 3dut s LEU 3 CO -0.03 0.30 1.09 0.28 0.02 0.00 0.00 176.35 178.01 3dut s THR 4 N -0.77 3.10 0.27 5.49 -1.32 -1.26 -4.69 115.64 116.46 3dut s THR 4 Ca 0.12 0.36 0.00 0.00 -1.21 0.00 0.00 61.69 60.96 3dut s THR 4 Cb -0.10 -2.99 0.26 0.00 -1.51 0.00 0.00 72.50 68.16 3dut s THR 4 CO 0.02 -0.47 1.74 -0.65 -2.21 0.00 0.00 174.62 173.05 3dut h PRO 5 N -1.19 0.51 -0.46 7.08 0.11 -2.00 0.21 132.00 136.26 3dut h PRO 5 Ca -0.47 -0.03 0.06 0.00 0.11 0.00 0.00 66.00 65.67 3dut h PRO 5 Cb 1.26 -0.12 -0.05 0.00 0.11 0.00 0.00 31.00 32.20 3dut h PRO 5 CO 0.56 0.34 0.15 0.93 -0.21 0.00 0.00 178.00 179.78 3dut h GLU 6 N 0.53 0.31 0.35 1.05 3.07 -1.99 -0.91 114.58 116.99 3dut h GLU 6 Ca 0.49 -0.02 -0.02 0.00 -0.50 0.00 0.00 59.36 59.32 3dut h GLU 6 Cb 0.80 -0.07 0.00 0.00 -0.84 0.00 0.00 28.75 28.64 3dut h GLU 6 CO -0.43 0.21 -0.17 0.93 -1.40 0.00 0.00 179.01 178.15 3dut h GLU 7 N 0.32 -0.45 -0.96 2.33 5.08 -1.00 -1.77 114.58 118.13 3dut h GLU 7 Ca 0.22 0.03 0.18 0.00 -1.00 0.00 0.00 59.36 58.78 3dut h GLU 7 Cb 0.23 0.10 -0.10 0.00 0.50 0.00 0.00 28.75 29.47 3dut h GLU 7 CO -0.23 -0.13 0.56 0.87 -1.00 0.00 0.00 179.01 179.08 3dut h LYS 8 N -0.82 0.71 -0.64 2.33 1.57 -1.08 -1.03 116.57 117.62 3dut h LYS 8 Ca -0.05 -0.04 -0.05 0.00 -1.87 0.00 0.00 60.65 58.64 3dut h LYS 8 Cb 0.52 -0.16 -0.03 0.00 0.08 0.00 0.00 32.23 32.65 3dut h LYS 8 CO 0.08 0.47 0.20 1.03 -0.57 0.00 0.00 179.45 180.66 3dut h SER 9 N 0.73 0.89 -0.20 0.86 0.87 -1.05 -1.60 113.55 114.06 3dut h SER 9 Ca 0.54 -0.15 -0.17 0.00 -1.23 0.00 0.00 61.79 60.78 3dut h SER 9 Cb 0.81 -0.23 -0.00 0.00 -0.44 0.00 0.00 62.40 62.54 3dut h SER 9 CO -0.38 0.84 -0.52 0.00 -0.53 0.00 0.00 176.83 176.24 3dut h ALA 10 N 1.28 0.56 0.22 6.23 0.00 -0.34 -1.12 119.26 126.09 3dut h ALA 10 Ca 0.21 -0.50 -0.01 0.00 0.00 0.00 0.00 54.91 54.60 3dut h ALA 10 Cb 0.26 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.97 3dut h ALA 10 CO -0.01 0.68 -0.11 0.28 0.00 0.00 0.00 179.25 180.10 3dut h VAL 11 N 0.61 0.84 0.05 0.00 2.07 -0.95 -0.79 116.25 118.08 3dut h VAL 11 Ca 0.02 -0.40 0.02 0.00 0.82 0.00 0.00 66.70 67.16 3dut h VAL 11 Cb 1.11 1.08 -0.04 0.00 -1.52 0.00 0.00 31.29 31.92 3dut h VAL 11 CO 0.11 0.09 -0.24 0.74 0.02 0.00 0.00 177.57 178.30 3dut h THR 12 N -0.50 0.46 -0.38 2.57 2.02 -1.35 -2.23 112.91 113.50 3dut h THR 12 Ca -0.03 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.14 3dut h THR 12 Cb 0.38 0.46 -0.02 0.00 -1.74 0.00 0.00 68.15 67.23 3dut h THR 12 CO 0.05 0.00 0.21 0.00 0.37 0.00 0.00 175.52 176.15 3dut h ALA 13 N 0.42 0.48 -0.87 6.16 0.00 -1.18 -2.17 119.26 122.11 3dut h ALA 13 Ca 0.05 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 3dut h ALA 13 Cb 0.45 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 18.05 3dut h ALA 13 CO -0.18 0.01 0.48 1.25 0.00 0.00 0.00 179.25 180.81 3dut h LEU 14 N 0.48 1.08 -0.91 0.00 5.85 -1.11 -2.85 115.31 117.85 3dut h LEU 14 Ca 0.13 -0.09 -0.09 0.00 0.84 0.00 0.00 57.88 58.67 3dut h LEU 14 Cb 0.06 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 40.80 3dut h LEU 14 CO -0.02 0.87 -0.41 -0.25 -0.34 0.00 0.00 178.44 178.29 3dut h TRP 15 N 1.22 0.00 -0.07 1.25 2.91 -1.02 -1.09 115.95 119.14 3dut h TRP 15 Ca 0.31 0.00 0.02 0.00 1.13 0.00 0.00 58.89 60.35 3dut h TRP 15 Cb 0.02 0.00 -0.00 0.00 -0.51 0.00 0.00 29.16 28.67 3dut h TRP 15 CO 0.01 0.41 0.20 0.78 -1.03 0.00 0.00 178.44 178.81 3dut h GLY 16 N 2.02 0.00 -0.17 2.65 0.00 -1.15 0.07 103.07 106.49 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 0.05 0.00 -0.68 0.28 0.00 0.00 0.00 176.54 176.19 3dut n LYS 17 N -3.25 0.49 -2.90 4.80 5.02 -0.42 -4.91 118.16 116.99 3dut n LYS 17 Ca -0.01 -0.38 -0.42 0.00 -2.02 0.00 0.00 58.31 55.48 3dut n LYS 17 Cb 0.28 -1.49 -0.04 0.00 -0.02 0.00 0.00 35.03 33.75 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 -2.77 4.79 -0.76 -0.18 1.01 0.01 -4.98 120.40 117.52 3dut s VAL 18 Ca 0.14 1.39 -0.26 0.00 0.00 0.00 0.00 61.98 63.24 3dut s VAL 18 Cb 0.17 -4.15 0.03 0.00 0.00 0.00 0.00 36.38 32.43 3dut s VAL 18 CO 0.71 -0.19 1.36 0.21 0.00 0.00 0.00 175.10 177.19 3dut s ASN 19 N 1.50 6.10 0.24 3.32 3.84 -1.26 -4.87 114.94 123.82 3dut s ASN 19 Ca 0.34 -0.49 -0.05 0.00 0.21 0.00 0.00 52.86 52.87 3dut s ASN 19 Cb -0.14 -2.56 0.32 0.00 -0.55 0.00 0.00 41.25 38.32 3dut s ASN 19 CO 0.10 -1.87 1.87 0.58 -2.79 0.00 0.00 177.10 175.00 3dut h VAL 20 N 6.21 1.08 -0.01 -5.21 2.07 -1.93 -1.11 116.25 117.36 3dut h VAL 20 Ca -0.22 -0.36 0.03 0.00 0.82 0.00 0.00 66.70 66.97 3dut h VAL 20 Cb 1.06 -0.06 -0.05 0.00 -1.52 0.00 0.00 31.29 30.72 3dut h VAL 20 CO 1.29 0.19 -0.25 0.44 0.02 0.00 0.00 177.57 179.26 3dut h ASP 21 N 1.05 -0.75 -0.38 0.57 5.19 -1.89 0.14 116.42 120.35 3dut h ASP 21 Ca 0.38 0.10 -0.03 0.00 -0.62 0.00 0.00 57.03 56.86 3dut h ASP 21 Cb 0.11 0.31 -0.02 0.00 0.18 0.00 0.00 39.33 39.91 3dut h ASP 21 CO -0.15 -0.32 0.11 -0.33 -3.12 0.00 0.00 179.24 175.43 3dut h GLU 22 N -0.39 0.60 -0.65 3.56 4.39 -1.77 -2.95 114.58 117.38 3dut h GLU 22 Ca 0.06 -0.14 -0.07 0.00 0.34 0.00 0.00 59.36 59.56 3dut h GLU 22 Cb 0.47 -0.08 -0.03 0.00 -0.10 0.00 0.00 28.75 29.01 3dut h GLU 22 CO -0.23 0.62 0.13 0.28 -1.16 0.00 0.00 179.01 178.65 3dut h VAL 23 N 0.47 1.26 -0.01 3.13 2.07 -1.04 -2.01 116.25 120.12 3dut h VAL 23 Ca 0.12 -0.97 0.03 0.00 0.82 0.00 0.00 66.70 66.71 3dut h VAL 23 Cb 0.28 0.61 -0.05 0.00 -1.52 0.00 0.00 31.29 30.61 3dut h VAL 23 CO -0.00 0.37 -0.26 1.23 0.02 0.00 0.00 177.57 178.93 3dut h GLY 24 N 1.05 -0.38 0.69 2.17 0.00 -0.58 0.41 103.07 106.42 3dut h GLY 24 Ca 0.20 0.31 0.06 0.00 0.00 0.00 0.00 47.33 47.91 3dut h GLY 24 CO 0.01 -0.21 0.48 -1.33 0.00 0.00 0.00 176.54 175.48 3dut h GLY 25 N -0.39 1.19 1.06 4.60 0.00 -1.48 -0.76 103.07 107.29 3dut h GLY 25 Ca 0.07 -0.34 -0.14 0.00 0.00 0.00 0.00 47.33 46.92 3dut h GLY 25 CO -0.24 0.22 -0.32 0.50 0.00 0.00 0.00 176.54 176.70 3dut h LYS 26 N 0.86 0.84 -0.45 4.80 1.57 -1.02 -1.03 116.57 122.15 3dut h LYS 26 Ca 0.35 -0.43 -0.13 0.00 -1.87 0.00 0.00 60.65 58.57 3dut h LYS 26 Cb 0.20 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.50 3dut h LYS 26 CO -0.18 1.07 -0.22 0.00 -0.57 0.00 0.00 179.45 179.55 3dut h ALA 27 N 0.75 0.63 -0.22 3.86 0.00 -0.69 -0.20 119.26 123.40 3dut h ALA 27 Ca 0.06 -0.39 -0.20 0.00 0.00 0.00 0.00 54.91 54.38 3dut h ALA 27 Cb 0.90 -0.15 0.01 0.00 0.00 0.00 0.00 17.79 18.55 3dut h ALA 27 CO 0.08 0.62 -0.64 1.25 0.00 0.00 0.00 179.25 180.57 3dut h LEU 28 N 0.78 0.94 -0.21 0.00 5.85 -1.12 -0.01 115.31 121.54 3dut h LEU 28 Ca 0.10 -0.58 0.04 0.00 0.84 0.00 0.00 57.88 58.28 3dut h LEU 28 Cb 0.80 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 41.52 3dut h LEU 28 CO 0.07 1.35 -0.01 1.23 -0.34 0.00 0.00 178.44 180.74 3dut h GLY 29 N 0.57 0.19 1.04 3.75 0.00 -1.18 -2.03 103.07 105.41 3dut h GLY 29 Ca -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 47.33 47.29 3dut h GLY 29 CO 0.14 -0.05 0.25 3.21 0.00 0.00 0.00 176.54 180.09 3dut h ARG 30 N 0.05 1.11 -0.60 4.80 3.08 -0.68 -1.26 114.38 120.89 3dut h ARG 30 Ca 0.10 -0.23 0.12 0.00 0.07 0.00 0.00 59.98 60.04 3dut h ARG 30 Cb 0.13 -0.17 -0.09 0.00 0.08 0.00 0.00 29.97 29.92 3dut h ARG 30 CO -0.18 0.94 0.10 1.25 -1.07 0.00 0.00 179.97 181.01 3dut h LEU 31 N 1.06 -0.05 -1.19 3.04 5.85 -0.70 0.29 115.31 123.61 3dut h LEU 31 Ca 0.24 0.12 -0.04 0.00 0.84 0.00 0.00 57.88 59.04 3dut h LEU 31 Cb 0.27 0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.47 3dut h LEU 31 CO -0.01 -0.02 -0.20 -0.07 -0.34 0.00 0.00 178.44 177.80 3dut h LEU 32 N 0.23 0.00 0.08 2.25 4.07 -0.91 0.01 115.31 121.03 3dut h LEU 32 Ca 0.32 0.00 -0.22 0.00 0.08 0.00 0.00 57.88 58.06 3dut h LEU 32 Cb 0.48 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 42.22 3dut h LEU 32 CO -0.43 0.20 -1.10 0.58 -1.08 0.00 0.00 178.44 176.61 3dut h VAL 33 N 0.00 1.17 -0.02 1.22 2.07 -0.61 -3.31 116.25 116.77 3dut h VAL 33 Ca -0.00 -2.36 -0.16 0.00 0.82 0.00 0.00 66.70 65.00 3dut h VAL 33 Cb 0.70 2.77 0.01 0.00 -1.52 0.00 0.00 31.29 33.26 3dut h VAL 33 CO 0.03 0.61 -0.61 0.58 0.02 0.00 0.00 177.57 178.20 3dut h VAL 34 N -0.55 1.40 -2.93 2.57 2.07 -0.42 -3.35 116.25 115.04 3dut h VAL 34 Ca -0.25 -2.04 -0.64 0.00 0.82 0.00 0.00 66.70 64.59 3dut h VAL 34 Cb 1.54 2.50 -0.40 0.00 -1.52 0.00 0.00 31.29 33.41 3dut h VAL 34 CO 0.01 0.60 -0.40 -1.22 0.02 0.00 0.00 177.57 176.58 3dut n TYR 35 N -4.20 3.56 0.26 1.57 4.01 -0.02 -4.98 117.16 117.37 3dut n TYR 35 Ca -0.10 -4.16 0.14 0.00 -0.16 0.00 0.00 57.90 53.61 3dut n TYR 35 Cb 0.67 -0.77 0.67 0.00 -0.31 0.00 0.00 39.34 39.60 3dut n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3dut h PRO 36 N 5.26 0.00 0.00 -0.72 0.13 -1.71 -0.76 132.00 134.20 3dut h PRO 36 Ca 0.17 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.30 3dut h PRO 36 Cb 0.74 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.87 3dut h PRO 36 CO 0.81 0.00 0.00 -2.67 -0.23 0.00 0.00 178.00 175.91 3dut n TRP 37 N -2.45 0.37 0.35 1.56 2.14 -1.26 -1.49 117.44 116.66 3dut n TRP 37 Ca -0.01 0.14 0.14 0.00 2.07 0.00 0.00 57.50 59.85 3dut n TRP 37 Cb 0.11 -0.73 0.54 0.00 -0.81 0.00 0.00 31.31 30.43 3dut n TRP 37 CO 0.00 0.00 0.00 1.79 2.07 0.00 0.00 177.69 181.55 3dut h THR 38 N 0.00 0.00 0.00 -1.67 1.35 -1.44 -2.49 112.91 108.66 3dut h THR 38 Ca 0.00 -0.43 0.00 0.00 -0.55 0.00 0.00 66.41 65.43 3dut h THR 38 Cb 0.33 1.31 0.00 0.00 -1.73 0.00 0.00 68.15 68.07 3dut h THR 38 CO 0.00 0.00 0.03 0.00 -0.25 0.00 0.00 175.52 175.30 3dut n GLN 39 N -2.66 0.00 0.27 4.72 6.02 -0.56 -2.77 117.38 122.40 3dut n GLN 39 Ca 0.02 0.39 0.16 0.00 -0.01 0.00 0.00 57.00 57.56 3dut n GLN 39 Cb 0.30 -1.53 0.69 0.00 1.02 0.00 0.00 30.24 30.72 3dut n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 3dut h ARG 40 N 0.00 0.00 -0.01 -1.09 0.11 -1.67 -1.94 114.38 109.78 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 0.06 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.14 3dut h ARG 40 CO 0.00 0.05 -0.17 1.19 0.10 0.00 0.00 179.97 181.14 3dut n PHE 41 N -3.18 0.00 -1.80 4.08 3.01 -1.12 -4.41 117.46 114.04 3dut n PHE 41 Ca 0.00 0.00 0.05 0.00 1.01 0.00 0.00 57.45 58.51 3dut n PHE 41 Cb 0.30 -0.05 0.08 0.00 -0.01 0.00 0.00 39.48 39.80 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 -0.05 0.00 -0.32 1.38 3.01 -0.73 -4.81 117.46 115.94 3dut n PHE 42 Ca 0.14 -0.62 0.29 0.00 1.01 0.00 0.00 57.45 58.27 3dut n PHE 42 Cb 0.39 -0.13 0.62 0.00 -0.01 0.00 0.00 39.48 40.36 3dut n PHE 42 CO 0.00 0.00 0.00 0.93 1.01 0.00 0.00 176.76 178.70 3dut h GLU 43 N 0.38 0.19 -0.06 -1.08 4.39 -1.76 -0.28 114.58 116.37 3dut h GLU 43 Ca -0.05 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.64 3dut h GLU 43 Cb 1.34 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 29.94 3dut h GLU 43 CO 0.02 0.13 0.00 -1.13 -1.16 0.00 0.00 179.01 176.87 3dut n SER 44 N -4.43 0.64 -0.12 1.42 3.41 -1.26 -3.10 113.62 110.18 3dut n SER 44 Ca 0.25 -1.48 0.14 0.00 -0.26 0.00 0.00 58.87 57.52 3dut n SER 44 Cb 1.05 -0.03 0.54 0.00 -0.26 0.00 0.00 64.21 65.50 3dut n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 3dut n PHE 45 N -0.38 0.00 -1.22 7.33 0.99 -0.12 -5.04 117.46 119.03 3dut n PHE 45 Ca 0.16 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.61 3dut n PHE 45 Cb 0.17 -0.20 0.00 0.00 -1.00 0.00 0.00 39.48 38.45 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 1.33 0.65 3.68 1.37 0.00 -1.18 -4.77 105.19 106.27 3dut n GLY 46 Ca 0.13 -1.15 -0.42 0.00 0.00 0.00 0.00 46.02 44.57 3dut n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3dut s ASP 47 N -4.00 7.17 -0.03 1.61 3.68 -1.26 -4.85 116.67 118.99 3dut s ASP 47 Ca 0.00 1.45 0.10 0.00 2.13 0.00 0.00 52.55 56.23 3dut s ASP 47 Cb 0.00 -2.54 0.18 0.00 -1.45 0.00 0.00 42.92 39.11 3dut s ASP 47 CO 0.00 -0.48 1.08 0.18 0.13 0.00 0.00 175.17 176.07 3dut n LEU 48 N 5.30 0.75 0.01 -1.34 4.77 -1.26 -4.32 117.00 120.91 3dut n LEU 48 Ca 0.09 -1.73 0.13 0.00 -0.03 0.00 0.00 56.01 54.47 3dut n LEU 48 Cb 0.48 -0.09 0.40 0.00 -2.33 0.00 0.00 43.42 41.88 3dut n LEU 48 CO 0.51 0.45 0.67 -1.54 -1.33 0.00 0.00 177.39 176.16 3dut n SER 49 N -0.13 0.34 -4.10 -1.43 3.41 -1.26 -4.65 113.62 105.79 3dut n SER 49 Ca 0.05 0.14 -0.09 0.00 -0.26 0.00 0.00 58.87 58.71 3dut n SER 49 Cb 0.81 -0.12 -0.09 0.00 -0.26 0.00 0.00 64.21 64.54 3dut n SER 49 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 3dut s THR 50 N -3.02 0.12 0.29 6.66 -4.23 -1.26 -4.99 115.64 109.20 3dut s THR 50 Ca 0.12 -1.79 -0.02 0.00 -1.18 0.00 0.00 61.69 58.82 3dut s THR 50 Cb 0.17 -1.89 0.27 0.00 1.34 0.00 0.00 72.50 72.39 3dut s THR 50 CO 0.63 -0.55 1.93 -0.65 -0.54 0.00 0.00 174.62 175.44 3dut h PRO 51 N 2.87 1.10 -0.52 3.99 0.11 -1.97 0.14 132.00 137.72 3dut h PRO 51 Ca -0.34 -0.07 -0.08 0.00 0.11 0.00 0.00 66.00 65.62 3dut h PRO 51 Cb 1.19 -0.25 -0.02 0.00 0.11 0.00 0.00 31.00 32.04 3dut h PRO 51 CO 0.59 0.73 -0.00 -0.44 -0.21 0.00 0.00 178.00 178.66 3dut h ASP 52 N 1.13 0.91 -0.56 -2.05 3.45 -1.98 -0.53 116.42 116.80 3dut h ASP 52 Ca 0.36 -0.31 -0.01 0.00 0.43 0.00 0.00 57.03 57.50 3dut h ASP 52 Cb 0.02 -0.24 -0.03 0.00 -0.56 0.00 0.00 39.33 38.52 3dut h ASP 52 CO -0.11 1.00 0.30 0.00 -1.57 0.00 0.00 179.24 178.86 3dut h ALA 53 N 0.94 0.72 -0.43 3.45 0.00 -1.58 -1.84 119.26 120.53 3dut h ALA 53 Ca 0.15 -0.10 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 3dut h ALA 53 Cb 0.53 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 3dut h ALA 53 CO 0.03 0.25 0.11 0.28 0.00 0.00 0.00 179.25 179.91 3dut h VAL 54 N 0.75 1.23 0.00 0.00 2.07 -0.39 -2.17 116.25 117.75 3dut h VAL 54 Ca 0.20 -0.79 0.00 0.00 0.82 0.00 0.00 66.70 66.93 3dut h VAL 54 Cb 0.06 0.93 0.00 0.00 -1.52 0.00 0.00 31.29 30.76 3dut h VAL 54 CO -0.03 0.28 0.00 0.23 0.02 0.00 0.00 177.57 178.07 3dut n MET 55 N -4.54 0.24 0.00 1.57 2.00 -0.24 -2.55 117.12 113.60 3dut n MET 55 Ca 0.00 0.24 0.10 0.00 0.00 0.00 0.00 57.70 58.05 3dut n MET 55 Cb 0.21 -1.81 0.08 0.00 0.00 0.00 0.00 33.22 31.70 3dut n MET 55 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 3dut n GLY 56 N 1.11 0.61 3.66 3.03 0.00 -0.70 -4.96 105.19 107.94 3dut n GLY 56 Ca 0.05 -0.60 -0.43 0.00 0.00 0.00 0.00 46.02 45.04 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 -1.82 6.83 0.30 1.61 3.84 -0.82 -4.96 114.94 119.92 3dut s ASN 57 Ca 0.24 1.93 0.11 0.00 0.21 0.00 0.00 52.86 55.34 3dut s ASN 57 Cb 0.17 -2.54 0.46 0.00 -0.55 0.00 0.00 41.25 38.80 3dut s ASN 57 CO 0.29 -0.82 1.68 1.55 -2.79 0.00 0.00 177.10 177.00 3dut h PRO 58 N 8.72 0.01 -0.41 0.43 0.13 -1.91 -2.24 132.00 136.73 3dut h PRO 58 Ca -0.32 -0.01 -0.12 0.00 -0.87 0.00 0.00 66.00 64.68 3dut h PRO 58 Cb 1.14 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.25 3dut h PRO 58 CO 0.96 0.55 -0.24 0.87 -0.23 0.00 0.00 178.00 179.91 3dut h LYS 59 N 0.01 0.83 -0.12 0.86 1.57 -1.93 -0.49 116.57 117.29 3dut h LYS 59 Ca -0.01 -0.35 0.01 0.00 -1.87 0.00 0.00 60.65 58.44 3dut h LYS 59 Cb 0.96 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 33.23 3dut h LYS 59 CO 0.07 0.98 0.05 0.28 -0.57 0.00 0.00 179.45 180.26 3dut h VAL 60 N 0.72 0.99 -0.81 0.50 2.07 -1.83 -0.19 116.25 117.69 3dut h VAL 60 Ca 0.09 -0.04 0.04 0.00 0.82 0.00 0.00 66.70 67.61 3dut h VAL 60 Cb 0.77 0.86 -0.05 0.00 -1.52 0.00 0.00 31.29 31.35 3dut h VAL 60 CO 0.06 0.02 0.52 0.11 0.02 0.00 0.00 177.57 178.30 3dut h LYS 61 N 0.12 0.96 -0.25 1.57 1.57 -1.27 0.23 116.57 119.50 3dut h LYS 61 Ca 0.05 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.76 3dut h LYS 61 Cb 0.01 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.10 3dut h LYS 61 CO -0.04 0.63 0.12 0.00 -0.57 0.00 0.00 179.45 179.59 3dut h ALA 62 N 1.35 0.32 -0.56 3.86 0.00 -0.89 -1.64 119.26 121.70 3dut h ALA 62 Ca 0.33 -0.09 -0.10 0.00 0.00 0.00 0.00 54.91 55.05 3dut h ALA 62 Cb 0.05 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 3dut h ALA 62 CO -0.13 -0.11 -0.04 1.25 0.00 0.00 0.00 179.25 180.22 3dut h HIS 63 N 0.27 1.11 -0.75 0.00 -0.00 -0.79 -2.55 115.15 112.43 3dut h HIS 63 Ca 0.09 -0.21 0.12 0.00 -0.00 0.00 0.00 60.37 60.37 3dut h HIS 63 Cb 0.12 -0.28 -0.08 0.00 -0.00 0.00 0.00 27.41 27.17 3dut h HIS 63 CO -0.02 1.01 0.36 0.78 -0.00 0.00 0.00 177.93 180.05 3dut h GLY 64 N 0.89 1.16 1.78 5.26 0.00 -0.74 0.12 103.07 111.54 3dut h GLY 64 Ca 0.15 -0.20 -0.09 0.00 0.00 0.00 0.00 47.33 47.18 3dut h GLY 64 CO 0.04 -0.01 -0.35 0.07 0.00 0.00 0.00 176.54 176.29 3dut h LYS 65 N 0.56 0.25 0.02 4.80 2.10 -1.10 -1.83 116.57 121.36 3dut h LYS 65 Ca 0.39 -0.10 -0.00 0.00 -2.00 0.00 0.00 60.65 58.94 3dut h LYS 65 Cb 0.51 -0.01 0.00 0.00 -0.90 0.00 0.00 32.23 31.83 3dut h LYS 65 CO -0.33 0.57 -0.01 0.87 -2.00 0.00 0.00 179.45 178.55 3dut h LYS 66 N 0.22 -0.02 -0.60 0.07 1.57 -0.40 -2.01 116.57 115.40 3dut h LYS 66 Ca 0.03 0.00 0.12 0.00 -1.87 0.00 0.00 60.65 58.92 3dut h LYS 66 Cb 0.72 0.00 -0.12 0.00 0.08 0.00 0.00 32.23 32.92 3dut h LYS 66 CO 0.05 0.38 -0.24 0.28 -0.57 0.00 0.00 179.45 179.35 3dut h VAL 67 N -0.42 0.27 0.00 0.50 2.07 -1.18 -1.95 116.25 115.53 3dut h VAL 67 Ca -0.00 0.00 -0.10 0.00 0.82 0.00 0.00 66.70 67.42 3dut h VAL 67 Cb 0.41 0.27 -0.01 0.00 -1.52 0.00 0.00 31.29 30.44 3dut h VAL 67 CO 0.00 0.00 -0.47 0.25 0.02 0.00 0.00 177.57 177.37 3dut h LEU 68 N -0.08 0.00 -0.36 2.57 7.12 -1.37 -1.48 115.31 121.70 3dut h LEU 68 Ca 0.27 0.00 -0.04 0.00 0.13 0.00 0.00 57.88 58.24 3dut h LEU 68 Cb 0.51 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 40.63 3dut h LEU 68 CO -0.66 0.45 0.06 1.23 -0.13 0.00 0.00 178.44 179.40 3dut h GLY 69 N 3.55 0.64 1.52 3.75 0.00 -1.15 0.10 103.07 111.49 3dut h GLY 69 Ca -0.01 -0.42 -0.11 0.00 0.00 0.00 0.00 47.33 46.79 3dut h GLY 69 CO 0.06 0.39 -0.28 0.00 0.00 0.00 0.00 176.54 176.71 3dut h ALA 70 N 0.91 1.00 -0.21 3.60 0.00 -0.91 -2.24 119.26 121.40 3dut h ALA 70 Ca 0.11 -0.37 0.03 0.00 0.00 0.00 0.00 54.91 54.67 3dut h ALA 70 Cb 0.35 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 3dut h ALA 70 CO 0.01 0.59 0.04 0.35 0.00 0.00 0.00 179.25 180.24 3dut h PHE 71 N 0.47 0.07 -0.49 0.00 3.57 -1.17 -2.48 116.94 116.91 3dut h PHE 71 Ca 0.06 0.01 0.08 0.00 3.53 0.00 0.00 57.97 61.65 3dut h PHE 71 Cb 0.74 0.00 -0.06 0.00 2.79 0.00 0.00 35.95 39.42 3dut h PHE 71 CO 0.03 0.02 0.13 1.03 -2.23 0.00 0.00 178.31 177.29 3dut h SER 72 N 0.12 0.08 -0.50 0.41 0.87 -0.44 -0.20 113.55 113.90 3dut h SER 72 Ca 0.10 0.07 0.02 0.00 -1.23 0.00 0.00 61.79 60.75 3dut h SER 72 Cb 0.09 0.09 -0.03 0.00 -0.44 0.00 0.00 62.40 62.11 3dut h SER 72 CO -0.13 0.07 0.33 0.44 -0.53 0.00 0.00 176.83 177.02 3dut h ASP 73 N 0.28 0.52 0.52 6.23 3.45 -1.31 -1.47 116.42 124.64 3dut h ASP 73 Ca 0.24 -0.01 -0.04 0.00 0.43 0.00 0.00 57.03 57.65 3dut h ASP 73 Cb 0.29 -0.12 -0.01 0.00 -0.56 0.00 0.00 39.33 38.93 3dut h ASP 73 CO -0.28 0.36 -0.18 1.23 -1.57 0.00 0.00 179.24 178.80 3dut h GLY 74 N 0.61 0.00 2.00 2.75 0.00 -0.56 -2.86 103.07 105.00 3dut h GLY 74 Ca 0.20 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.53 3dut h GLY 74 CO -0.05 0.00 0.00 1.41 0.00 0.00 0.00 176.54 177.90 3dut h LEU 75 N 0.00 0.00 -1.16 3.11 3.38 -1.08 -0.16 115.31 119.40 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 0.48 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.23 3dut h LEU 75 CO 0.02 0.00 0.00 0.00 0.09 0.00 0.00 178.44 178.55 3dut n ALA 76 N -1.81 2.51 -2.73 1.53 0.00 -1.08 -4.08 120.51 114.85 3dut n ALA 76 Ca 0.02 -0.54 -0.05 0.00 0.00 0.00 0.00 53.44 52.87 3dut n ALA 76 Cb 0.25 -1.07 0.04 0.00 0.00 0.00 0.00 19.45 18.67 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 0.37 1.38 0.31 0.00 8.25 -0.07 -4.94 115.22 120.52 3dut n HIS 77 Ca 0.16 -2.34 0.19 0.00 -0.26 0.00 0.00 57.72 55.47 3dut n HIS 77 Cb 0.34 -0.27 0.90 0.00 1.12 0.00 0.00 29.99 32.08 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 2.68 0.00 -1.00 2.41 4.07 -1.71 -0.45 115.31 121.32 3dut h LEU 78 Ca -0.09 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.87 3dut h LEU 78 Cb 1.25 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.99 3dut h LEU 78 CO 0.32 0.00 -0.12 0.47 -1.08 0.00 0.00 178.44 178.03 3dut n ASP 79 N -2.97 1.68 -2.80 -0.43 8.00 -1.26 -4.01 116.55 114.75 3dut n ASP 79 Ca -0.01 -1.42 -0.11 0.00 0.71 0.00 0.00 54.79 53.96 3dut n ASP 79 Cb 0.18 0.08 0.03 0.00 -0.02 0.00 0.00 41.12 41.39 3dut n ASP 79 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3dut n ASN 80 N 0.13 0.83 -0.17 -2.24 4.13 -0.19 -4.85 115.26 112.90 3dut n ASN 80 Ca 0.15 -2.80 -0.11 0.00 1.68 0.00 0.00 54.58 53.50 3dut n ASN 80 Cb 0.41 -0.32 -0.00 0.00 -1.54 0.00 0.00 39.78 38.33 3dut n ASN 80 CO 0.00 0.00 0.00 -0.07 0.28 0.00 0.00 177.26 177.47 3dut h LEU 81 N 2.91 0.99 -0.05 3.41 3.38 -1.74 -2.45 115.31 121.75 3dut h LEU 81 Ca -0.07 -0.38 0.02 0.00 0.09 0.00 0.00 57.88 57.55 3dut h LEU 81 Cb 1.13 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.59 3dut h LEU 81 CO 0.43 1.14 -0.07 0.11 0.09 0.00 0.00 178.44 180.14 3dut h LYS 82 N 0.83 -0.09 -0.02 1.13 1.57 -1.90 -2.01 116.57 116.08 3dut h LYS 82 Ca 0.12 0.01 -0.05 0.00 -1.87 0.00 0.00 60.65 58.86 3dut h LYS 82 Cb 0.73 0.02 -0.01 0.00 0.08 0.00 0.00 32.23 33.05 3dut h LYS 82 CO 0.06 -0.06 -0.21 0.78 -0.57 0.00 0.00 179.45 179.44 3dut h GLY 83 N -0.10 0.03 2.00 3.86 0.00 -1.94 -1.45 103.07 105.48 3dut h GLY 83 Ca 0.05 -0.02 -0.14 0.00 0.00 0.00 0.00 47.33 47.22 3dut h GLY 83 CO -0.11 0.02 -0.66 -0.84 0.00 0.00 0.00 176.54 174.94 3dut h THR 84 N 0.03 1.39 -0.17 4.70 2.02 -1.14 -3.27 112.91 116.48 3dut h THR 84 Ca 0.00 -2.33 0.00 0.00 0.77 0.00 0.00 66.41 64.85 3dut h THR 84 Cb 0.39 2.29 0.00 0.00 -1.74 0.00 0.00 68.15 69.09 3dut h THR 84 CO 0.03 0.65 0.00 0.49 0.37 0.00 0.00 175.52 177.06 3dut n PHE 85 N -3.63 0.22 -0.13 3.16 3.01 -0.78 -4.66 117.46 114.64 3dut n PHE 85 Ca -0.01 -0.41 0.04 0.00 1.01 0.00 0.00 57.45 58.08 3dut n PHE 85 Cb 0.68 -0.03 0.35 0.00 -0.01 0.00 0.00 39.48 40.47 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 1.20 1.65 0.01 4.37 0.00 -1.32 0.58 119.26 125.75 3dut h ALA 86 Ca 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 3dut h ALA 86 Cb 0.57 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.15 3dut h ALA 86 CO 0.00 0.29 -0.15 1.15 0.00 0.00 0.00 179.25 180.54 3dut h THR 87 N 0.76 1.64 -0.94 0.00 2.02 -1.84 -1.35 112.91 113.19 3dut h THR 87 Ca 0.25 -2.07 0.07 0.00 0.77 0.00 0.00 66.41 65.43 3dut h THR 87 Cb 0.06 3.01 -0.06 0.00 -1.74 0.00 0.00 68.15 69.42 3dut h THR 87 CO -0.07 0.55 0.61 -0.07 0.37 0.00 0.00 175.52 176.92 3dut h LEU 88 N -0.72 0.96 -0.25 2.58 3.38 -1.81 -1.01 115.31 118.44 3dut h LEU 88 Ca -0.02 0.01 0.06 0.00 0.09 0.00 0.00 57.88 58.02 3dut h LEU 88 Cb 0.98 -0.20 -0.06 0.00 0.09 0.00 0.00 40.66 41.48 3dut h LEU 88 CO 0.03 0.61 -0.14 -1.28 0.09 0.00 0.00 178.44 177.75 3dut h SER 89 N 1.08 -0.47 -0.79 -0.43 0.87 0.50 -1.29 113.55 113.03 3dut h SER 89 Ca 0.41 0.11 -0.00 0.00 -1.23 0.00 0.00 61.79 61.07 3dut h SER 89 Cb 0.19 0.25 -0.04 0.00 -0.44 0.00 0.00 62.40 62.36 3dut h SER 89 CO -0.16 -0.18 0.48 -0.33 -0.53 0.00 0.00 176.83 176.12 3dut h GLU 90 N -0.12 1.07 -0.46 2.24 5.08 -0.88 -1.90 114.58 119.61 3dut h GLU 90 Ca 0.14 -0.09 -0.02 0.00 -1.00 0.00 0.00 59.36 58.38 3dut h GLU 90 Cb 0.32 -0.23 -0.02 0.00 0.50 0.00 0.00 28.75 29.33 3dut h GLU 90 CO -0.32 0.75 0.22 1.25 -1.00 0.00 0.00 179.01 179.91 3dut h LEU 91 N 1.09 0.61 -0.47 1.33 5.85 -0.88 0.21 115.31 123.04 3dut h LEU 91 Ca 0.29 -0.13 -0.15 0.00 0.84 0.00 0.00 57.88 58.72 3dut h LEU 91 Cb -0.05 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 40.82 3dut h LEU 91 CO -0.05 0.57 -0.36 0.45 -0.34 0.00 0.00 178.44 178.71 3dut h HIS 92 N 0.61 1.04 0.33 1.25 3.86 -0.73 -0.97 115.15 120.53 3dut h HIS 92 Ca 0.16 -0.30 -0.02 0.00 -1.16 0.00 0.00 60.37 59.06 3dut h HIS 92 Cb 0.12 -0.22 0.00 0.00 1.06 0.00 0.00 27.41 28.37 3dut h HIS 92 CO -0.01 1.10 -0.16 0.00 0.86 0.00 0.00 177.93 179.72 3dut h ASP 94 N -0.54 0.76 0.03 0.00 3.45 -0.61 -2.97 116.42 116.54 3dut h ASP 94 Ca -0.04 -0.73 -0.34 0.00 0.43 0.00 0.00 57.03 56.35 3dut h ASP 94 Cb 0.34 -0.24 -0.04 0.00 -0.56 0.00 0.00 39.33 38.82 3dut h ASP 94 CO 0.07 1.54 -1.91 1.17 -1.57 0.00 0.00 179.24 178.55 3dut n LYS 95 N -3.73 0.63 0.05 3.56 4.81 -0.56 -4.63 118.16 118.28 3dut n LYS 95 Ca -0.13 0.37 0.11 0.00 -0.87 0.00 0.00 58.31 57.80 3dut n LYS 95 Cb 1.00 -1.65 0.04 0.00 0.02 0.00 0.00 35.03 34.43 3dut n LYS 95 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 3dut n LEU 96 N -4.00 0.64 -3.77 3.14 4.77 -0.48 -4.99 117.00 112.31 3dut n LEU 96 Ca -0.39 0.10 -0.24 0.00 -0.03 0.00 0.00 56.01 55.45 3dut n LEU 96 Cb 0.86 -0.10 0.03 0.00 -2.33 0.00 0.00 43.42 41.88 3dut n LEU 96 CO 0.22 -0.03 -0.01 1.41 -1.33 0.00 0.00 177.39 177.66 3dut n HIS 97 N -2.16 -2.06 -3.41 -1.77 8.25 -0.13 -4.96 115.22 108.99 3dut n HIS 97 Ca 0.01 0.86 -0.41 0.00 -0.26 0.00 0.00 57.72 57.93 3dut n HIS 97 Cb 0.47 -4.27 -0.09 0.00 1.12 0.00 0.00 29.99 27.21 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 -3.55 5.17 -0.13 1.59 1.01 -0.48 -5.03 120.40 118.97 3dut s VAL 98 Ca 0.22 -0.01 -0.35 0.00 0.00 0.00 0.00 61.98 61.85 3dut s VAL 98 Cb -0.11 -3.83 -0.12 0.00 0.00 0.00 0.00 36.38 32.32 3dut s VAL 98 CO 0.82 -0.11 1.91 -0.67 0.00 0.00 0.00 175.10 177.04 3dut n ASP 99 N 5.38 3.28 0.24 3.32 4.64 -1.26 -4.71 116.55 127.44 3dut n ASP 99 Ca -0.09 0.92 0.12 0.00 -1.38 0.00 0.00 54.79 54.36 3dut n ASP 99 Cb 0.49 -1.35 0.67 0.00 -1.04 0.00 0.00 41.12 39.89 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 9.50 0.00 -0.31 -0.67 0.11 -1.96 -0.28 132.00 138.38 3dut h PRO 100 Ca -0.47 0.00 0.09 0.00 0.11 0.00 0.00 66.00 65.73 3dut h PRO 100 Cb 1.28 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.38 3dut h PRO 100 CO 0.96 0.00 0.25 1.49 -0.21 0.00 0.00 178.00 180.48 3dut h GLU 101 N 0.00 0.00 -0.59 1.05 4.57 -1.98 -0.63 114.58 117.00 3dut h GLU 101 Ca 0.00 0.00 0.05 0.00 -1.18 0.00 0.00 59.36 58.23 3dut h GLU 101 Cb 0.43 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 28.99 3dut h GLU 101 CO 0.00 0.00 0.39 -0.91 -1.18 0.00 0.00 179.01 177.31 3dut h ASN 102 N 0.00 0.53 -0.17 1.04 4.21 -1.41 -0.98 115.58 118.80 3dut h ASN 102 Ca 0.15 -0.00 -0.08 0.00 1.21 0.00 0.00 56.30 57.58 3dut h ASN 102 Cb 0.64 -0.12 -0.02 0.00 -1.12 0.00 0.00 38.32 37.71 3dut h ASN 102 CO -0.00 0.35 -0.13 -0.26 -1.29 0.00 0.00 177.43 176.10 3dut h PHE 103 N 0.61 0.60 -0.47 1.19 0.04 -1.30 -0.66 116.94 116.94 3dut h PHE 103 Ca 0.25 -0.10 -0.13 0.00 2.80 0.00 0.00 57.97 60.79 3dut h PHE 103 Cb 0.22 -0.16 -0.01 0.00 2.20 0.00 0.00 35.95 38.20 3dut h PHE 103 CO -0.00 0.66 -0.21 -0.09 -0.60 0.00 0.00 178.31 178.07 3dut h ARG 104 N 0.51 0.97 -0.51 1.51 2.43 -1.25 -1.55 114.38 116.49 3dut h ARG 104 Ca 0.09 -0.42 -0.06 0.00 -0.81 0.00 0.00 59.98 58.79 3dut h ARG 104 Cb 0.53 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.02 3dut h ARG 104 CO 0.03 1.09 0.10 -0.07 -1.51 0.00 0.00 179.97 179.61 3dut h LEU 105 N 0.82 0.79 -0.80 3.80 3.38 -1.17 -1.77 115.31 120.37 3dut h LEU 105 Ca 0.11 -0.25 -0.05 0.00 0.09 0.00 0.00 57.88 57.78 3dut h LEU 105 Cb 0.79 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.29 3dut h LEU 105 CO 0.07 0.84 0.31 0.25 0.09 0.00 0.00 178.44 180.00 3dut h LEU 106 N 0.71 1.11 -1.13 1.67 5.85 -1.01 -1.06 115.31 121.45 3dut h LEU 106 Ca 0.16 -0.18 -0.01 0.00 0.84 0.00 0.00 57.88 58.69 3dut h LEU 106 Cb 0.37 -0.29 -0.04 0.00 0.37 0.00 0.00 40.66 41.08 3dut h LEU 106 CO 0.01 0.98 0.44 1.23 -0.34 0.00 0.00 178.44 180.76 3dut h GLY 107 N 1.17 1.11 1.41 3.75 0.00 -0.91 0.17 103.07 109.76 3dut h GLY 107 Ca 0.26 -0.47 -0.15 0.00 0.00 0.00 0.00 47.33 46.97 3dut h GLY 107 CO -0.02 0.46 -0.49 3.43 0.00 0.00 0.00 176.54 179.92 3dut h ASN 108 N 1.05 0.69 -0.28 0.19 2.35 -1.01 0.42 115.58 118.99 3dut h ASN 108 Ca 0.27 -0.34 -0.12 0.00 -0.55 0.00 0.00 56.30 55.56 3dut h ASN 108 Cb -0.01 -0.20 -0.00 0.00 0.05 0.00 0.00 38.32 38.16 3dut h ASN 108 CO -0.05 1.06 -0.30 0.58 -1.65 0.00 0.00 177.43 177.07 3dut h VAL 109 N 0.50 1.30 -0.31 2.81 2.07 -0.84 -1.81 116.25 119.98 3dut h VAL 109 Ca 0.02 -1.48 0.05 0.00 0.82 0.00 0.00 66.70 66.12 3dut h VAL 109 Cb 1.03 1.61 -0.05 0.00 -1.52 0.00 0.00 31.29 32.36 3dut h VAL 109 CO 0.10 0.47 0.01 0.25 0.02 0.00 0.00 177.57 178.42 3dut h LEU 110 N 0.44 -0.10 -0.62 2.57 5.85 -0.58 0.55 115.31 123.42 3dut h LEU 110 Ca 0.04 0.07 0.10 0.00 0.84 0.00 0.00 57.88 58.93 3dut h LEU 110 Cb 0.88 0.12 -0.08 0.00 0.37 0.00 0.00 40.66 41.95 3dut h LEU 110 CO 0.07 -0.02 0.20 0.58 -0.34 0.00 0.00 178.44 178.94 3dut h VAL 111 N 0.10 0.72 -0.76 1.05 2.07 -0.80 -0.76 116.25 117.88 3dut h VAL 111 Ca 0.15 -0.12 0.00 0.00 0.82 0.00 0.00 66.70 67.55 3dut h VAL 111 Cb 0.19 0.33 -0.04 0.00 -1.52 0.00 0.00 31.29 30.25 3dut h VAL 111 CO -0.24 0.07 0.48 0.00 0.02 0.00 0.00 177.57 177.89 3dut h VAL 113 N 1.03 1.27 -0.33 0.00 2.07 -0.37 0.22 116.25 120.14 3dut h VAL 113 Ca 0.27 -1.20 -0.07 0.00 0.82 0.00 0.00 66.70 66.52 3dut h VAL 113 Cb -0.07 0.84 -0.01 0.00 -1.52 0.00 0.00 31.29 30.53 3dut h VAL 113 CO -0.05 0.43 -0.09 -0.07 0.02 0.00 0.00 177.57 177.81 3dut h LEU 114 N 0.97 0.64 -0.21 2.57 3.38 -0.99 -0.44 115.31 121.22 3dut h LEU 114 Ca 0.16 -0.37 0.06 0.00 0.09 0.00 0.00 57.88 57.82 3dut h LEU 114 Cb 0.61 -0.17 -0.06 0.00 0.09 0.00 0.00 40.66 41.12 3dut h LEU 114 CO 0.04 0.86 -0.22 0.00 0.09 0.00 0.00 178.44 179.20 3dut h ALA 115 N 0.80 -0.12 -0.56 1.53 0.00 -1.00 0.31 119.26 120.23 3dut h ALA 115 Ca 0.08 0.07 0.07 0.00 0.00 0.00 0.00 54.91 55.13 3dut h ALA 115 Cb 0.58 0.46 -0.06 0.00 0.00 0.00 0.00 17.79 18.78 3dut h ALA 115 CO 0.03 -0.65 0.24 1.25 0.00 0.00 0.00 179.25 180.12 3dut h HIS 116 N -0.24 0.42 -0.09 0.00 -0.00 -0.82 0.12 115.15 114.53 3dut h HIS 116 Ca 0.13 0.03 -0.19 0.00 -0.00 0.00 0.00 60.37 60.33 3dut h HIS 116 Cb 0.43 -0.11 0.01 0.00 -0.00 0.00 0.00 27.41 27.75 3dut h HIS 116 CO -0.37 0.16 -0.69 1.25 -0.00 0.00 0.00 177.93 178.29 3dut h HIS 117 N 0.45 0.87 -0.00 5.26 6.17 -0.88 -3.32 115.15 123.69 3dut h HIS 117 Ca 0.26 -0.41 0.00 0.00 0.71 0.00 0.00 60.37 60.94 3dut h HIS 117 Cb 0.26 -0.13 0.00 0.00 2.52 0.00 0.00 27.41 30.06 3dut h HIS 117 CO -0.14 1.22 -0.64 1.19 0.71 0.00 0.00 177.93 180.28 3dut n PHE 118 N -4.08 0.00 -0.68 5.26 3.01 0.08 -5.03 117.46 116.03 3dut n PHE 118 Ca -0.09 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.37 3dut n PHE 118 Cb 0.70 -0.14 0.00 0.00 -0.01 0.00 0.00 39.48 40.03 3dut n PHE 118 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3dut n GLY 119 N 1.48 2.63 0.38 1.37 0.00 0.40 -2.64 105.19 108.80 3dut n GLY 119 Ca 0.06 -0.13 0.19 0.00 0.00 0.00 0.00 46.02 46.15 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 0.00 0.00 1.61 5.09 -1.96 0.11 116.57 121.42 3dut h LYS 120 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.74 3dut h LYS 120 Cb 0.00 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.33 3dut h LYS 120 CO 0.00 0.00 0.00 1.49 -2.09 0.00 0.00 179.45 178.85 3dut h GLU 121 N 0.00 0.00 -4.05 0.07 4.81 -1.89 -3.31 114.58 110.21 3dut h GLU 121 Ca 0.16 0.00 -0.73 0.00 -0.13 0.00 0.00 59.36 58.66 3dut h GLU 121 Cb 1.04 0.00 -0.10 0.00 0.63 0.00 0.00 28.75 30.31 3dut h GLU 121 CO -0.00 0.00 2.42 0.34 -0.73 0.00 0.00 179.01 181.04 3dut n PHE 122 N -3.02 3.54 -1.57 0.92 7.35 0.38 -4.90 117.46 120.15 3dut n PHE 122 Ca 0.01 -2.92 -0.30 0.00 -0.76 0.00 0.00 57.45 53.48 3dut n PHE 122 Cb 0.30 -2.28 0.09 0.00 0.35 0.00 0.00 39.48 37.94 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 1.98 3.04 0.24 -2.13 -4.23 -1.25 -4.66 115.64 108.64 3dut s THR 123 Ca 0.44 0.34 -0.07 0.00 -1.18 0.00 0.00 61.69 61.22 3dut s THR 123 Cb 0.10 -3.10 0.24 0.00 1.34 0.00 0.00 72.50 71.08 3dut s THR 123 CO -0.03 -0.44 1.66 -0.65 -0.54 0.00 0.00 174.62 174.62 3dut h PRO 124 N -1.08 0.17 -0.85 3.99 0.11 -1.94 0.13 132.00 132.54 3dut h PRO 124 Ca -0.47 -0.01 -0.01 0.00 0.11 0.00 0.00 66.00 65.62 3dut h PRO 124 Cb 1.27 -0.04 -0.04 0.00 0.11 0.00 0.00 31.00 32.30 3dut h PRO 124 CO 0.60 0.11 0.51 -1.35 -0.21 0.00 0.00 178.00 177.66 3dut h PRO 125 N 0.18 1.15 -0.55 1.05 0.11 -1.99 -0.56 132.00 131.38 3dut h PRO 125 Ca 0.40 -0.10 -0.07 0.00 0.11 0.00 0.00 66.00 66.33 3dut h PRO 125 Cb 0.69 -0.24 -0.02 0.00 0.11 0.00 0.00 31.00 31.53 3dut h PRO 125 CO -0.57 0.81 0.06 0.28 -0.21 0.00 0.00 178.00 178.37 3dut h VAL 126 N 1.17 1.26 -0.36 3.15 2.07 -1.56 -2.59 116.25 119.38 3dut h VAL 126 Ca 0.30 -1.01 0.05 0.00 0.82 0.00 0.00 66.70 66.86 3dut h VAL 126 Cb -0.05 0.83 -0.04 0.00 -1.52 0.00 0.00 31.29 30.51 3dut h VAL 126 CO -0.06 0.37 0.11 -0.61 0.02 0.00 0.00 177.57 177.40 3dut h GLN 127 N 0.82 0.24 -0.97 1.57 4.15 -0.52 -1.58 115.11 118.83 3dut h GLN 127 Ca 0.16 -0.01 0.07 0.00 0.77 0.00 0.00 58.65 59.64 3dut h GLN 127 Cb 0.45 -0.05 -0.07 0.00 0.21 0.00 0.00 27.48 28.02 3dut h GLN 127 CO 0.02 0.16 0.63 0.00 -1.93 0.00 0.00 178.83 177.70 3dut h ALA 128 N 1.25 1.46 -0.08 3.38 0.00 -0.93 0.46 119.26 124.79 3dut h ALA 128 Ca 0.17 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 3dut h ALA 128 Cb 0.16 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 17.67 3dut h ALA 128 CO -0.19 0.38 0.04 0.00 0.00 0.00 0.00 179.25 179.48 3dut h ALA 129 N 1.49 0.10 -0.43 0.00 0.00 -0.99 -2.22 119.26 117.21 3dut h ALA 129 Ca 0.43 -0.07 -0.04 0.00 0.00 0.00 0.00 54.91 55.22 3dut h ALA 129 Cb 0.22 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 3dut h ALA 129 CO -0.17 -0.34 0.10 1.88 0.00 0.00 0.00 179.25 180.72 3dut h TYR 130 N -0.00 0.65 -0.67 0.00 0.05 -0.27 -1.87 116.97 114.85 3dut h TYR 130 Ca 0.03 -0.05 -0.03 0.00 0.05 0.00 0.00 58.73 58.73 3dut h TYR 130 Cb 0.13 -0.19 -0.03 0.00 1.01 0.00 0.00 36.73 37.64 3dut h TYR 130 CO -0.03 0.56 0.30 1.96 -1.05 0.00 0.00 178.16 179.90 3dut h GLN 131 N 0.62 0.98 -0.76 4.88 1.08 0.14 0.70 115.11 122.75 3dut h GLN 131 Ca 0.14 -0.16 -0.03 0.00 -1.45 0.00 0.00 58.65 57.15 3dut h GLN 131 Cb 0.24 -0.17 -0.03 0.00 -0.05 0.00 0.00 27.48 27.47 3dut h GLN 131 CO -0.00 0.80 0.35 0.87 -0.95 0.00 0.00 178.83 179.90 3dut h LYS 132 N 0.94 1.10 -0.22 1.46 1.57 -1.01 -1.91 116.57 118.50 3dut h LYS 132 Ca 0.23 -0.17 -0.01 0.00 -1.87 0.00 0.00 60.65 58.82 3dut h LYS 132 Cb 0.16 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.27 3dut h LYS 132 CO -0.02 0.86 0.08 0.28 -0.57 0.00 0.00 179.45 180.08 3dut h VAL 133 N 1.07 1.17 -0.09 0.50 2.07 -0.87 -1.00 116.25 119.09 3dut h VAL 133 Ca 0.26 -0.52 -0.16 0.00 0.82 0.00 0.00 66.70 67.10 3dut h VAL 133 Cb 0.14 1.11 -0.01 0.00 -1.52 0.00 0.00 31.29 31.00 3dut h VAL 133 CO -0.03 0.17 -0.62 -0.37 0.02 0.00 0.00 177.57 176.74 3dut h VAL 134 N 0.20 1.37 -0.28 2.57 -1.51 -0.78 0.58 116.25 118.40 3dut h VAL 134 Ca 0.07 -1.98 -0.14 0.00 -1.23 0.00 0.00 66.70 63.42 3dut h VAL 134 Cb 0.19 1.98 -0.01 0.00 -2.13 0.00 0.00 31.29 31.32 3dut h VAL 134 CO -0.01 0.59 -0.40 0.00 -1.23 0.00 0.00 177.57 176.53 3dut h ALA 135 N 1.09 0.78 -0.14 5.19 0.00 -1.34 -1.07 119.26 123.77 3dut h ALA 135 Ca -0.01 -0.44 -0.00 0.00 0.00 0.00 0.00 54.91 54.46 3dut h ALA 135 Cb 1.15 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.82 3dut h ALA 135 CO 0.10 0.65 0.09 0.78 0.00 0.00 0.00 179.25 180.88 3dut h GLY 136 N 0.99 0.21 0.99 0.00 0.00 -0.29 -1.12 103.07 103.84 3dut h GLY 136 Ca 0.05 -0.08 0.01 0.00 0.00 0.00 0.00 47.33 47.30 3dut h GLY 136 CO 0.08 0.08 0.24 -2.08 0.00 0.00 0.00 176.54 174.86 3dut h VAL 137 N 0.17 1.09 -0.89 4.60 2.07 -0.82 0.10 116.25 122.57 3dut h VAL 137 Ca 0.05 -0.17 0.04 0.00 0.82 0.00 0.00 66.70 67.44 3dut h VAL 137 Cb 0.01 0.55 -0.05 0.00 -1.52 0.00 0.00 31.29 30.28 3dut h VAL 137 CO -0.01 0.09 0.58 0.00 0.02 0.00 0.00 177.57 178.25 3dut h ALA 138 N 1.14 1.46 -0.01 1.67 0.00 -1.00 0.13 119.26 122.65 3dut h ALA 138 Ca 0.14 -0.04 -0.18 0.00 0.00 0.00 0.00 54.91 54.82 3dut h ALA 138 Cb -0.05 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.43 3dut h ALA 138 CO -0.04 0.45 -0.81 -0.91 0.00 0.00 0.00 179.25 177.94 3dut h ASN 139 N 1.09 0.24 -0.55 0.00 2.35 -0.98 -0.83 115.58 116.90 3dut h ASN 139 Ca 0.36 -0.18 -0.09 0.00 -0.55 0.00 0.00 56.30 55.83 3dut h ASN 139 Cb 0.05 -0.07 -0.02 0.00 0.05 0.00 0.00 38.32 38.33 3dut h ASN 139 CO -0.11 0.95 -0.00 0.00 -1.65 0.00 0.00 177.43 176.62 3dut h ALA 140 N 1.03 0.74 0.00 -0.83 0.00 -0.40 -1.93 119.26 117.88 3dut h ALA 140 Ca -0.03 -0.30 0.00 0.00 0.00 0.00 0.00 54.91 54.58 3dut h ALA 140 Cb 1.41 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 19.00 3dut h ALA 140 CO 0.12 0.57 0.00 -0.07 0.00 0.00 0.00 179.25 179.87 3dut h LEU 141 N 0.85 0.00 0.00 0.00 3.38 -0.33 -2.80 115.31 116.41 3dut h LEU 141 Ca 0.16 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.13 3dut h LEU 141 Cb 0.54 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.29 3dut h LEU 141 CO 0.03 0.00 -0.38 0.00 0.09 0.00 0.00 178.44 178.18 3dut n ALA 142 N -2.03 3.10 0.19 1.53 0.00 -0.35 -4.47 120.51 118.49 3dut n ALA 142 Ca 0.03 -0.26 0.04 0.00 0.00 0.00 0.00 53.44 53.24 3dut n ALA 142 Cb 0.41 -1.23 0.40 0.00 0.00 0.00 0.00 19.45 19.03 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 0.00 -0.73 0.00 6.17 -1.07 -2.41 115.15 117.11 3dut h HIS 143 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.08 3dut h HIS 143 Cb 0.55 0.00 0.00 0.00 2.52 0.00 0.00 27.41 30.48 3dut h HIS 143 CO 0.00 0.34 0.00 1.63 0.71 0.00 0.00 177.93 180.61 3dut n LYS 144 N -4.03 2.84 -2.16 5.26 4.76 -1.26 -4.93 118.16 118.63 3dut n LYS 144 Ca -0.02 -2.69 -0.39 0.00 -2.87 0.00 0.00 58.31 52.35 3dut n LYS 144 Cb 0.39 -1.60 -0.01 0.00 -1.84 0.00 0.00 35.03 31.97 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 -1.08 2.90 0.00 2.13 4.12 -0.91 -4.77 117.35 119.73 3dut s TYR 145 Ca 0.49 1.48 0.00 0.00 0.02 0.00 0.00 57.07 59.07 3dut s TYR 145 Cb 0.26 -3.53 0.00 0.00 -1.52 0.00 0.00 41.96 37.17 3dut s TYR 145 CO 0.33 -1.75 0.00 -2.39 0.02 0.00 0.00 175.55 171.76