#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dut s LEU 2 N 0.00 4.20 0.83 6.55 1.43 -1.26 -5.06 118.68 125.38 3dut s LEU 2 Ca 0.00 1.31 -0.12 0.00 -1.03 0.00 0.00 54.13 54.29 3dut s LEU 2 Cb 0.00 -3.36 0.09 0.00 0.03 0.00 0.00 46.19 42.96 3dut s LEU 2 CO 0.00 -0.42 1.14 -0.94 0.23 0.00 0.00 176.35 176.36 3dut s SER 3 N 1.12 4.22 0.35 2.29 1.04 -1.26 -4.85 113.70 116.62 3dut s SER 3 Ca 0.42 0.98 0.08 0.00 0.48 0.00 0.00 55.95 57.91 3dut s SER 3 Cb -0.17 -1.58 0.65 0.00 0.10 0.00 0.00 66.02 65.02 3dut s SER 3 CO 0.14 -2.10 1.83 1.55 0.98 0.00 0.00 173.24 175.64 3dut h PRO 4 N -1.19 0.23 -0.48 4.02 0.13 -1.99 -0.89 132.00 131.84 3dut h PRO 4 Ca -0.48 -0.07 -0.06 0.00 -0.87 0.00 0.00 66.00 64.51 3dut h PRO 4 Cb 1.31 -0.02 -0.02 0.00 0.13 0.00 0.00 31.00 32.40 3dut h PRO 4 CO 0.63 0.47 0.03 0.00 -0.23 0.00 0.00 178.00 178.90 3dut h ALA 5 N 1.54 1.17 -0.02 -0.56 0.00 -1.99 -1.65 119.26 117.75 3dut h ALA 5 Ca 0.03 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.70 3dut h ALA 5 Cb 0.55 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.15 3dut h ALA 5 CO 0.04 0.55 0.01 -0.44 0.00 0.00 0.00 179.25 179.41 3dut h ASP 6 N 0.72 0.02 -0.88 0.00 3.32 -1.78 -0.38 116.42 117.45 3dut h ASP 6 Ca 0.15 -0.08 -0.01 0.00 0.02 0.00 0.00 57.03 57.11 3dut h ASP 6 Cb 0.40 -0.01 -0.04 0.00 0.22 0.00 0.00 39.33 39.90 3dut h ASP 6 CO 0.01 0.10 0.52 0.11 -1.72 0.00 0.00 179.24 178.26 3dut h LYS 7 N -0.06 1.19 -0.07 3.56 1.57 -1.05 0.20 116.57 121.92 3dut h LYS 7 Ca 0.01 -0.11 0.01 0.00 -1.87 0.00 0.00 60.65 58.69 3dut h LYS 7 Cb 0.08 -0.25 -0.01 0.00 0.08 0.00 0.00 32.23 32.13 3dut h LYS 7 CO -0.00 0.84 -0.01 1.15 -0.57 0.00 0.00 179.45 180.86 3dut h THR 8 N 1.21 0.94 -0.55 -0.16 2.02 -1.14 0.29 112.91 115.52 3dut h THR 8 Ca 0.31 -0.00 -0.09 0.00 0.77 0.00 0.00 66.41 67.40 3dut h THR 8 Cb -0.04 0.93 -0.02 0.00 -1.74 0.00 0.00 68.15 67.28 3dut h THR 8 CO -0.06 0.00 -0.02 0.78 0.37 0.00 0.00 175.52 176.60 3dut h ASN 9 N 0.01 0.94 -0.12 4.18 2.35 -0.50 0.56 115.58 123.00 3dut h ASN 9 Ca 0.03 -0.26 -0.01 0.00 -0.55 0.00 0.00 56.30 55.51 3dut h ASN 9 Cb 0.04 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 38.16 3dut h ASN 9 CO -0.06 1.01 0.03 0.58 -1.65 0.00 0.00 177.43 177.34 3dut h VAL 10 N 0.88 1.19 -0.66 2.81 2.07 -0.47 0.46 116.25 122.53 3dut h VAL 10 Ca 0.16 -0.60 -0.04 0.00 0.82 0.00 0.00 66.70 67.04 3dut h VAL 10 Cb 0.54 1.36 -0.03 0.00 -1.52 0.00 0.00 31.29 31.64 3dut h VAL 10 CO 0.03 0.18 0.26 0.11 0.02 0.00 0.00 177.57 178.16 3dut h LYS 11 N 0.00 0.99 -0.54 1.57 1.57 -0.73 0.30 116.57 119.74 3dut h LYS 11 Ca 0.04 -0.18 -0.05 0.00 -1.87 0.00 0.00 60.65 58.59 3dut h LYS 11 Cb 0.25 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.38 3dut h LYS 11 CO 0.00 0.84 0.16 0.00 -0.57 0.00 0.00 179.45 179.87 3dut h ALA 12 N 1.11 0.71 0.09 3.86 0.00 -0.87 0.38 119.26 124.54 3dut h ALA 12 Ca 0.22 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 3dut h ALA 12 Cb 0.22 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.80 3dut h ALA 12 CO -0.02 0.38 -0.04 0.00 0.00 0.00 0.00 179.25 179.57 3dut h ALA 13 N 1.03 -0.12 0.00 0.00 0.00 -0.47 -2.36 119.26 117.33 3dut h ALA 13 Ca 0.17 -0.17 -0.07 0.00 0.00 0.00 0.00 54.91 54.84 3dut h ALA 13 Cb 0.30 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 3dut h ALA 13 CO -0.00 -0.40 -0.35 2.35 0.00 0.00 0.00 179.25 180.85 3dut h TRP 14 N -0.46 0.00 0.00 0.00 2.91 -0.38 -1.79 115.95 116.22 3dut h TRP 14 Ca -0.01 0.00 -0.05 0.00 1.13 0.00 0.00 58.89 59.96 3dut h TRP 14 Cb 0.39 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 29.03 3dut h TRP 14 CO 0.04 0.35 -0.22 0.78 -1.03 0.00 0.00 178.44 178.36 3dut h GLY 15 N 1.26 0.00 1.63 2.65 0.00 -0.11 -2.23 103.07 106.26 3dut h GLY 15 Ca -0.00 0.00 -0.09 0.00 0.00 0.00 0.00 47.33 47.24 3dut h GLY 15 CO 0.05 0.00 -0.71 1.70 0.00 0.00 0.00 176.54 177.58 3dut h LYS 16 N 0.00 0.00 -0.54 4.80 1.63 -0.80 -3.18 116.57 118.48 3dut h LYS 16 Ca -0.00 0.00 -0.09 0.00 -0.85 0.00 0.00 60.65 59.71 3dut h LYS 16 Cb 0.40 0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 32.01 3dut h LYS 16 CO 0.03 0.30 -0.01 0.28 -3.45 0.00 0.00 179.45 176.60 3dut h VAL 17 N 0.00 1.26 0.00 2.00 2.07 -0.85 -3.47 116.25 117.27 3dut h VAL 17 Ca -0.04 -1.13 0.00 0.00 0.82 0.00 0.00 66.70 66.35 3dut h VAL 17 Cb 1.32 0.92 0.00 0.00 -1.52 0.00 0.00 31.29 32.01 3dut h VAL 17 CO 0.04 0.40 0.00 0.61 0.02 0.00 0.00 177.57 178.64 3dut n GLY 18 N -0.38 3.09 0.00 2.17 0.00 -1.02 -1.96 105.19 107.09 3dut n GLY 18 Ca 0.02 -0.20 0.08 0.00 0.00 0.00 0.00 46.02 45.92 3dut n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3dut n ALA 19 N 9.79 2.36 1.26 4.61 0.00 -1.26 -2.53 120.51 134.74 3dut n ALA 19 Ca 0.00 -0.10 0.13 0.00 0.00 0.00 0.00 53.44 53.47 3dut n ALA 19 Cb 0.00 -1.27 0.32 0.00 0.00 0.00 0.00 19.45 18.50 3dut n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3dut n HIS 20 N -0.84 0.00 -0.17 0.00 8.25 -0.83 -4.43 115.22 117.20 3dut n HIS 20 Ca 0.13 0.00 -0.13 0.00 -0.26 0.00 0.00 57.72 57.46 3dut n HIS 20 Cb 0.06 -0.00 -0.09 0.00 1.12 0.00 0.00 29.99 31.08 3dut n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3dut h ALA 21 N 4.50 -0.68 -0.59 -1.41 0.00 -1.63 0.12 119.26 119.57 3dut h ALA 21 Ca 0.00 0.03 0.12 0.00 0.00 0.00 0.00 54.91 55.05 3dut h ALA 21 Cb 0.73 1.11 -0.11 0.00 0.00 0.00 0.00 17.79 19.52 3dut h ALA 21 CO 0.00 -1.01 -0.22 0.78 0.00 0.00 0.00 179.25 178.80 3dut h GLY 22 N -0.34 0.24 0.91 0.00 0.00 -1.85 -0.05 103.07 101.97 3dut h GLY 22 Ca 0.10 0.28 0.02 0.00 0.00 0.00 0.00 47.33 47.73 3dut h GLY 22 CO -0.64 -0.23 0.38 -2.09 0.00 0.00 0.00 176.54 173.97 3dut h GLU 23 N -0.07 0.74 -0.57 4.80 4.81 -1.57 -2.70 114.58 120.01 3dut h GLU 23 Ca 0.27 -0.04 -0.08 0.00 -0.13 0.00 0.00 59.36 59.37 3dut h GLU 23 Cb 0.49 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.69 3dut h GLU 23 CO -0.64 0.49 0.02 1.88 -0.73 0.00 0.00 179.01 180.03 3dut h TYR 24 N 0.76 1.03 -0.37 0.92 0.99 -0.22 -2.40 116.97 117.69 3dut h TYR 24 Ca 0.24 -0.16 0.05 0.00 2.00 0.00 0.00 58.73 60.86 3dut h TYR 24 Cb -0.01 -0.28 -0.08 0.00 1.00 0.00 0.00 36.73 37.36 3dut h TYR 24 CO -0.05 0.91 -0.55 0.78 -0.00 0.00 0.00 178.16 179.25 3dut h GLY 25 N 1.00 -1.01 1.19 3.88 0.00 -0.80 0.34 103.07 107.68 3dut h GLY 25 Ca 0.17 0.71 -0.00 0.00 0.00 0.00 0.00 47.33 48.20 3dut h GLY 25 CO 0.02 -0.13 0.48 0.00 0.00 0.00 0.00 176.54 176.91 3dut h ALA 26 N -0.06 1.35 -0.47 3.60 0.00 -1.36 -1.33 119.26 120.98 3dut h ALA 26 Ca 0.07 -0.09 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 3dut h ALA 26 Cb 0.61 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 3dut h ALA 26 CO -0.58 0.56 0.20 1.49 0.00 0.00 0.00 179.25 180.92 3dut h GLU 27 N 1.09 0.70 -0.97 0.00 4.81 -1.08 0.29 114.58 119.43 3dut h GLU 27 Ca 0.29 -0.12 0.03 0.00 -0.13 0.00 0.00 59.36 59.42 3dut h GLU 27 Cb -0.05 -0.12 -0.05 0.00 0.63 0.00 0.00 28.75 29.16 3dut h GLU 27 CO -0.05 0.63 0.64 0.00 -0.73 0.00 0.00 179.01 179.49 3dut h ALA 28 N 1.04 1.26 -0.08 2.92 0.00 0.35 -0.91 119.26 123.84 3dut h ALA 28 Ca 0.16 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 3dut h ALA 28 Cb 0.18 -0.36 -0.00 0.00 0.00 0.00 0.00 17.79 17.61 3dut h ALA 28 CO -0.01 0.55 0.00 -0.07 0.00 0.00 0.00 179.25 179.72 3dut h LEU 29 N 1.25 0.13 -0.63 0.00 3.38 -0.84 -1.31 115.31 117.30 3dut h LEU 29 Ca 0.38 -0.29 0.10 0.00 0.09 0.00 0.00 57.88 58.15 3dut h LEU 29 Cb -0.05 -0.04 -0.07 0.00 0.09 0.00 0.00 40.66 40.59 3dut h LEU 29 CO -0.11 0.39 0.25 -0.08 0.09 0.00 0.00 178.44 178.98 3dut h GLU 30 N -0.13 0.42 -0.74 1.13 4.81 -0.73 -0.74 114.58 118.60 3dut h GLU 30 Ca 0.02 -0.03 0.04 0.00 -0.13 0.00 0.00 59.36 59.27 3dut h GLU 30 Cb 0.32 -0.09 -0.05 0.00 0.63 0.00 0.00 28.75 29.56 3dut h GLU 30 CO 0.00 0.28 0.45 0.00 -0.73 0.00 0.00 179.01 179.01 3dut h ARG 31 N 0.43 0.84 -0.36 1.92 3.08 -0.96 -1.25 114.38 118.08 3dut h ARG 31 Ca 0.32 -0.05 -0.04 0.00 0.07 0.00 0.00 59.98 60.28 3dut h ARG 31 Cb 0.39 -0.19 -0.01 0.00 0.08 0.00 0.00 29.97 30.24 3dut h ARG 31 CO -0.31 0.55 0.07 1.98 -1.07 0.00 0.00 179.97 181.19 3dut h MET 32 N 0.86 0.59 -0.43 0.04 4.05 -0.63 0.14 114.93 119.56 3dut h MET 32 Ca 0.31 -0.15 -0.06 0.00 -0.28 0.00 0.00 59.70 59.51 3dut h MET 32 Cb 0.08 -0.07 -0.02 0.00 -0.80 0.00 0.00 31.60 30.79 3dut h MET 32 CO -0.13 0.65 0.00 0.74 0.23 0.00 0.00 176.91 178.40 3dut h PHE 33 N 0.43 0.73 -0.06 1.39 0.04 -0.91 0.37 116.94 118.93 3dut h PHE 33 Ca 0.11 -0.09 -0.17 0.00 2.80 0.00 0.00 57.97 60.62 3dut h PHE 33 Cb 0.34 -0.20 0.01 0.00 2.20 0.00 0.00 35.95 38.30 3dut h PHE 33 CO 0.02 0.68 -0.64 -0.07 -0.60 0.00 0.00 178.31 177.70 3dut h LEU 34 N 0.65 0.67 -0.01 1.54 3.38 -1.09 -3.26 115.31 117.20 3dut h LEU 34 Ca 0.13 -0.69 -0.17 0.00 0.09 0.00 0.00 57.88 57.24 3dut h LEU 34 Cb 0.40 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.93 3dut h LEU 34 CO 0.02 1.26 -0.81 0.28 0.09 0.00 0.00 178.44 179.28 3dut h SER 35 N 0.13 0.00 -2.16 -0.43 0.02 -0.57 -3.39 113.55 107.14 3dut h SER 35 Ca -0.06 0.00 -0.57 0.00 -0.84 0.00 0.00 61.79 60.31 3dut h SER 35 Cb 1.31 0.00 -0.39 0.00 0.14 0.00 0.00 62.40 63.46 3dut h SER 35 CO 0.13 0.81 -1.02 0.49 -1.14 0.00 0.00 176.83 176.09 3dut n PHE 36 N -3.30 -0.23 -0.07 3.45 3.01 0.11 -4.99 117.46 115.43 3dut n PHE 36 Ca 0.01 -3.53 0.25 0.00 1.01 0.00 0.00 57.45 55.18 3dut n PHE 36 Cb 0.86 -0.17 0.72 0.00 -0.01 0.00 0.00 39.48 40.88 3dut n PHE 36 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 3dut h PRO 37 N 4.59 0.00 -0.03 -1.08 0.11 -1.73 -1.49 132.00 132.37 3dut h PRO 37 Ca 0.15 0.00 0.01 0.00 0.11 0.00 0.00 66.00 66.27 3dut h PRO 37 Cb 0.87 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.98 3dut h PRO 37 CO 0.46 0.00 0.03 1.79 -0.21 0.00 0.00 178.00 180.07 3dut h THR 38 N 0.00 0.75 0.00 -1.15 1.35 -1.91 -0.85 112.91 111.10 3dut h THR 38 Ca 0.33 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 66.19 3dut h THR 38 Cb 1.41 0.98 -0.00 0.00 -1.73 0.00 0.00 68.15 68.81 3dut h THR 38 CO -0.00 0.00 -0.01 0.71 -0.25 0.00 0.00 175.52 175.97 3dut h THR 39 N 0.00 0.06 0.00 6.82 1.35 -1.59 -2.03 112.91 117.52 3dut h THR 39 Ca 0.02 -0.24 0.00 0.00 -0.55 0.00 0.00 66.41 65.63 3dut h THR 39 Cb 0.07 1.22 0.00 0.00 -1.73 0.00 0.00 68.15 67.72 3dut h THR 39 CO -0.00 0.01 0.00 0.29 -0.25 0.00 0.00 175.52 175.57 3dut n LYS 40 N -3.15 0.17 0.18 4.72 5.02 -0.32 -2.55 118.16 122.24 3dut n LYS 40 Ca -0.02 0.43 0.13 0.00 -2.02 0.00 0.00 58.31 56.84 3dut n LYS 40 Cb 0.17 -1.84 0.63 0.00 -0.02 0.00 0.00 35.03 33.97 3dut n LYS 40 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 3dut h THR 41 N 0.00 0.00 -0.02 -0.18 1.35 -1.54 -2.12 112.91 110.41 3dut h THR 41 Ca 0.00 -0.16 0.00 0.00 -0.55 0.00 0.00 66.41 65.70 3dut h THR 41 Cb 0.32 0.86 0.00 0.00 -1.73 0.00 0.00 68.15 67.60 3dut h THR 41 CO 0.00 0.00 -0.08 -1.22 -0.25 0.00 0.00 175.52 173.97 3dut n TYR 42 N -2.44 0.00 -2.64 4.73 4.01 -1.05 -4.36 117.16 115.41 3dut n TYR 42 Ca 0.00 0.00 -0.15 0.00 -0.16 0.00 0.00 57.90 57.59 3dut n TYR 42 Cb 0.15 -0.02 0.02 0.00 -0.31 0.00 0.00 39.34 39.18 3dut n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 3dut n PHE 43 N 0.23 1.80 0.27 -0.72 3.01 -0.80 -4.87 117.46 116.38 3dut n PHE 43 Ca 0.16 -2.95 0.16 0.00 1.01 0.00 0.00 57.45 55.84 3dut n PHE 43 Cb 0.41 -0.30 0.60 0.00 -0.01 0.00 0.00 39.48 40.18 3dut n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 3dut h PRO 44 N 2.88 0.00 0.00 -1.08 0.13 -1.76 -2.43 132.00 129.74 3dut h PRO 44 Ca 0.03 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.16 3dut h PRO 44 Cb 1.09 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.22 3dut h PRO 44 CO 0.60 0.02 -0.41 1.12 -0.23 0.00 0.00 178.00 179.10 3dut h HIS 45 N 0.00 0.00 -3.41 1.56 2.07 -1.93 -3.47 115.15 109.97 3dut h HIS 45 Ca -0.00 0.00 -0.54 0.00 -2.85 0.00 0.00 60.37 56.98 3dut h HIS 45 Cb 0.60 0.00 -0.04 0.00 2.57 0.00 0.00 27.41 30.54 3dut h HIS 45 CO 0.00 0.00 0.02 -0.06 -3.07 0.00 0.00 177.93 174.82 3dut s PHE 46 N -3.22 3.71 -0.10 6.12 2.99 -0.92 -5.05 117.98 121.51 3dut s PHE 46 Ca 0.06 1.29 -0.30 0.00 0.00 0.00 0.00 56.93 57.98 3dut s PHE 46 Cb 0.10 -2.53 -0.03 0.00 0.00 0.00 0.00 43.02 40.55 3dut s PHE 46 CO 0.70 0.45 1.31 0.34 -0.00 0.00 0.00 175.22 178.01 3dut s ASP 47 N -1.47 6.93 -0.07 1.36 -1.08 -1.26 -4.92 116.67 116.15 3dut s ASP 47 Ca 0.37 1.84 0.15 0.00 -0.52 0.00 0.00 52.55 54.39 3dut s ASP 47 Cb -0.18 -2.55 0.49 0.00 -1.46 0.00 0.00 42.92 39.23 3dut s ASP 47 CO 0.20 -0.73 1.41 0.18 0.52 0.00 0.00 175.17 176.76 3dut n LEU 48 N 6.13 3.70 -4.76 -1.34 4.77 -1.26 -4.54 117.00 119.69 3dut n LEU 48 Ca 0.13 -2.37 -0.33 0.00 -0.03 0.00 0.00 56.01 53.42 3dut n LEU 48 Cb 0.45 -0.41 0.06 0.00 -2.33 0.00 0.00 43.42 41.19 3dut n LEU 48 CO 0.57 0.75 0.74 -0.94 -1.33 0.00 0.00 177.39 177.18 3dut s SER 49 N -1.21 4.86 0.22 -1.43 1.04 -1.26 -4.89 113.70 111.02 3dut s SER 49 Ca 0.37 2.01 -0.32 0.00 0.48 0.00 0.00 55.95 58.49 3dut s SER 49 Cb 0.24 -2.55 -0.14 0.00 0.10 0.00 0.00 66.02 63.67 3dut s SER 49 CO 0.17 -1.80 1.30 1.57 0.98 0.00 0.00 173.24 175.47 3dut n HIS 50 N -2.68 1.81 0.00 5.02 -0.00 -1.26 -1.50 115.22 116.62 3dut n HIS 50 Ca 0.10 0.53 0.00 0.00 0.46 0.00 0.00 57.72 58.82 3dut n HIS 50 Cb 0.52 -2.38 0.00 0.00 -0.12 0.00 0.00 29.99 28.00 3dut n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 3dut n GLY 51 N 2.04 0.81 3.65 1.57 0.00 -1.26 -5.01 105.19 106.99 3dut n GLY 51 Ca 0.13 0.00 -0.50 0.00 0.00 0.00 0.00 46.02 45.64 3dut n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3dut n SER 52 N 0.00 2.47 0.21 1.61 2.88 -0.56 -4.85 113.62 115.38 3dut n SER 52 Ca 0.00 1.08 0.07 0.00 -1.33 0.00 0.00 58.87 58.69 3dut n SER 52 Cb 0.00 -1.29 0.48 0.00 -0.75 0.00 0.00 64.21 62.65 3dut n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3dut h ALA 53 N 6.02 1.21 -0.62 -1.46 0.00 -1.91 -1.08 119.26 121.42 3dut h ALA 53 Ca -0.47 -0.25 -0.04 0.00 0.00 0.00 0.00 54.91 54.15 3dut h ALA 53 Cb 1.30 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 19.02 3dut h ALA 53 CO 0.86 0.35 0.23 1.96 0.00 0.00 0.00 179.25 182.65 3dut h GLN 54 N 0.00 0.95 -0.24 0.00 4.20 -1.89 0.36 115.11 118.50 3dut h GLN 54 Ca -0.00 -0.18 -0.11 0.00 0.06 0.00 0.00 58.65 58.42 3dut h GLN 54 Cb 0.63 -0.15 -0.00 0.00 0.30 0.00 0.00 27.48 28.26 3dut h GLN 54 CO 0.04 0.82 -0.27 0.28 -0.67 0.00 0.00 178.83 179.03 3dut h VAL 55 N 0.88 1.32 -0.62 -0.54 2.07 -1.70 -0.10 116.25 117.56 3dut h VAL 55 Ca 0.21 -1.44 -0.01 0.00 0.82 0.00 0.00 66.70 66.28 3dut h VAL 55 Cb 0.24 1.70 -0.03 0.00 -1.52 0.00 0.00 31.29 31.68 3dut h VAL 55 CO -0.01 0.45 0.36 0.11 0.02 0.00 0.00 177.57 178.50 3dut h LYS 56 N 0.30 0.84 -0.26 1.57 1.57 -1.07 0.84 116.57 120.37 3dut h LYS 56 Ca 0.03 -0.08 -0.19 0.00 -1.87 0.00 0.00 60.65 58.54 3dut h LYS 56 Cb 0.83 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.97 3dut h LYS 56 CO 0.06 0.61 -0.58 0.78 -0.57 0.00 0.00 179.45 179.75 3dut h GLY 57 N 0.84 0.91 1.88 3.86 0.00 -0.12 -1.74 103.07 108.69 3dut h GLY 57 Ca 0.22 -1.09 -0.06 0.00 0.00 0.00 0.00 47.33 46.40 3dut h GLY 57 CO -0.04 0.98 -0.23 0.84 0.00 0.00 0.00 176.54 178.08 3dut h HIS 58 N 0.62 0.16 -0.39 5.60 -0.00 -0.76 -2.67 115.15 117.71 3dut h HIS 58 Ca 0.00 -0.02 -0.15 0.00 -0.00 0.00 0.00 60.37 60.20 3dut h HIS 58 Cb 1.19 -0.04 -0.01 0.00 -0.00 0.00 0.00 27.41 28.55 3dut h HIS 58 CO 0.07 0.37 -0.35 0.78 -0.00 0.00 0.00 177.93 178.81 3dut h GLY 59 N 0.86 0.97 0.65 5.26 0.00 -0.52 -1.81 103.07 108.49 3dut h GLY 59 Ca 0.02 -0.96 0.05 0.00 0.00 0.00 0.00 47.33 46.44 3dut h GLY 59 CO 0.03 0.87 0.11 1.70 0.00 0.00 0.00 176.54 179.25 3dut h LYS 60 N 0.74 0.25 -0.78 4.80 3.64 -1.01 0.80 116.57 125.00 3dut h LYS 60 Ca 0.07 -0.01 -0.05 0.00 -1.27 0.00 0.00 60.65 59.38 3dut h LYS 60 Cb 0.93 -0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 32.66 3dut h LYS 60 CO 0.09 0.16 0.29 0.87 -2.27 0.00 0.00 179.45 178.59 3dut h LYS 61 N 0.25 1.19 -0.13 1.90 1.57 -1.15 0.11 116.57 120.32 3dut h LYS 61 Ca 0.17 -0.23 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 3dut h LYS 61 Cb 0.16 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.28 3dut h LYS 61 CO -0.19 0.98 0.06 0.28 -0.57 0.00 0.00 179.45 180.01 3dut h VAL 62 N 1.15 1.15 -0.68 0.50 2.07 -1.16 -0.42 116.25 118.87 3dut h VAL 62 Ca 0.26 -0.44 -0.02 0.00 0.82 0.00 0.00 66.70 67.32 3dut h VAL 62 Cb 0.25 1.19 -0.03 0.00 -1.52 0.00 0.00 31.29 31.18 3dut h VAL 62 CO -0.02 0.13 0.35 0.00 0.02 0.00 0.00 177.57 178.06 3dut h ALA 63 N 0.90 0.87 -0.98 1.67 0.00 -0.47 -1.66 119.26 119.60 3dut h ALA 63 Ca 0.04 -0.12 0.02 0.00 0.00 0.00 0.00 54.91 54.85 3dut h ALA 63 Cb 0.16 -0.27 -0.05 0.00 0.00 0.00 0.00 17.79 17.63 3dut h ALA 63 CO -0.00 0.41 0.64 -0.44 0.00 0.00 0.00 179.25 179.86 3dut h ASP 64 N 0.93 1.10 -0.39 0.00 3.45 -0.60 -0.10 116.42 120.80 3dut h ASP 64 Ca 0.24 -0.02 0.00 0.00 0.43 0.00 0.00 57.03 57.68 3dut h ASP 64 Cb 0.08 -0.27 -0.02 0.00 -0.56 0.00 0.00 39.33 38.56 3dut h ASP 64 CO -0.03 0.78 0.26 0.00 -1.57 0.00 0.00 179.24 178.67 3dut h ALA 65 N 1.37 0.49 -0.41 3.45 0.00 -0.49 -2.28 119.26 121.39 3dut h ALA 65 Ca 0.37 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.23 3dut h ALA 65 Cb -0.10 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 3dut h ALA 65 CO -0.09 -0.05 0.18 -0.07 0.00 0.00 0.00 179.25 179.21 3dut h LEU 66 N 0.53 0.52 0.26 0.00 3.38 -0.79 -2.51 115.31 116.69 3dut h LEU 66 Ca 0.14 -0.05 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 3dut h LEU 66 Cb -0.06 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.56 3dut h LEU 66 CO -0.03 0.47 -0.14 0.74 0.09 0.00 0.00 178.44 179.57 3dut h THR 67 N 0.58 0.72 -0.96 0.22 2.02 -0.58 -1.58 112.91 113.33 3dut h THR 67 Ca 0.15 0.00 0.17 0.00 0.77 0.00 0.00 66.41 67.49 3dut h THR 67 Cb 0.10 0.72 -0.10 0.00 -1.74 0.00 0.00 68.15 67.13 3dut h THR 67 CO -0.02 0.00 0.56 -1.13 0.37 0.00 0.00 175.52 175.30 3dut h ASN 68 N -0.36 0.72 -0.45 4.18 -1.24 -1.26 0.42 115.58 117.59 3dut h ASN 68 Ca -0.03 0.09 -0.09 0.00 0.71 0.00 0.00 56.30 56.98 3dut h ASN 68 Cb 0.29 -0.04 -0.01 0.00 0.73 0.00 0.00 38.32 39.28 3dut h ASN 68 CO 0.05 0.29 -0.07 0.00 -1.29 0.00 0.00 177.43 176.40 3dut h ALA 69 N 1.60 0.62 -0.48 1.57 0.00 -1.24 0.14 119.26 121.47 3dut h ALA 69 Ca 0.53 -0.31 -0.02 0.00 0.00 0.00 0.00 54.91 55.11 3dut h ALA 69 Cb 0.76 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.37 3dut h ALA 69 CO -0.36 0.48 0.21 0.28 0.00 0.00 0.00 179.25 179.86 3dut h VAL 70 N 0.69 1.20 0.00 0.00 2.07 -0.72 -1.23 116.25 118.25 3dut h VAL 70 Ca 0.12 -0.58 -0.02 0.00 0.82 0.00 0.00 66.70 67.03 3dut h VAL 70 Cb 0.60 0.70 -0.00 0.00 -1.52 0.00 0.00 31.29 31.07 3dut h VAL 70 CO 0.04 0.22 -0.10 0.00 0.02 0.00 0.00 177.57 177.75 3dut h ALA 71 N 1.05 1.56 -1.61 1.67 0.00 -0.03 -2.72 119.26 119.18 3dut h ALA 71 Ca 0.16 -0.09 -0.54 0.00 0.00 0.00 0.00 54.91 54.44 3dut h ALA 71 Cb 0.15 -0.02 -0.42 0.00 0.00 0.00 0.00 17.79 17.51 3dut h ALA 71 CO -0.02 0.13 -0.83 0.72 0.00 0.00 0.00 179.25 179.26 3dut n HIS 72 N -4.03 2.93 0.25 0.00 8.25 0.39 -4.91 115.22 118.11 3dut n HIS 72 Ca -0.02 -3.28 0.11 0.00 -0.26 0.00 0.00 57.72 54.26 3dut n HIS 72 Cb 0.19 -0.24 0.67 0.00 1.12 0.00 0.00 29.99 31.73 3dut n HIS 72 CO 0.00 0.00 0.00 -0.39 0.64 0.00 0.00 176.34 176.59 3dut h VAL 73 N 2.63 0.69 0.00 1.59 -1.51 -0.91 -2.42 116.25 116.33 3dut h VAL 73 Ca 0.18 -0.59 0.00 0.00 -1.23 0.00 0.00 66.70 65.06 3dut h VAL 73 Cb 0.89 1.36 0.00 0.00 -2.13 0.00 0.00 31.29 31.41 3dut h VAL 73 CO 0.76 0.14 -0.11 0.47 -1.23 0.00 0.00 177.57 177.60 3dut n ASP 74 N -3.77 0.52 -3.06 4.19 8.00 -1.26 -4.02 116.55 117.14 3dut n ASP 74 Ca -0.02 0.44 -0.18 0.00 0.71 0.00 0.00 54.79 55.75 3dut n ASP 74 Cb 0.25 -0.52 -0.02 0.00 -0.02 0.00 0.00 41.12 40.81 3dut n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 3dut n ASP 75 N -1.95 -0.51 0.07 -2.24 -0.08 -0.92 -4.97 116.55 105.96 3dut n ASP 75 Ca 0.06 -3.01 -0.05 0.00 -1.51 0.00 0.00 54.79 50.28 3dut n ASP 75 Cb 0.40 0.12 0.14 0.00 2.34 0.00 0.00 41.12 44.12 3dut n ASP 75 CO 0.00 0.00 0.00 0.24 0.12 0.00 0.00 177.20 177.56 3dut h MET 76 N 3.61 0.30 0.00 -0.67 2.86 -1.67 -2.89 114.93 116.47 3dut h MET 76 Ca 0.02 -0.18 -0.01 0.00 -2.06 0.00 0.00 59.70 57.47 3dut h MET 76 Cb 0.96 0.02 -0.00 0.00 0.06 0.00 0.00 31.60 32.63 3dut h MET 76 CO 0.41 0.75 -0.06 -1.35 1.06 0.00 0.00 176.91 177.72 3dut h PRO 77 N 0.23 0.00 0.32 -0.22 0.11 -1.93 0.05 132.00 130.56 3dut h PRO 77 Ca 0.01 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.10 3dut h PRO 77 Cb 1.00 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.12 3dut h PRO 77 CO 0.08 0.06 -0.16 -0.97 -0.21 0.00 0.00 178.00 176.81 3dut h ASN 78 N 0.00 -0.37 -0.98 -2.05 -0.73 -1.91 -2.01 115.58 107.54 3dut h ASN 78 Ca -0.00 0.01 0.33 0.00 1.87 0.00 0.00 56.30 58.52 3dut h ASN 78 Cb 0.13 0.10 -0.16 0.00 0.27 0.00 0.00 38.32 38.65 3dut h ASN 78 CO 0.01 0.06 0.42 0.00 -0.37 0.00 0.00 177.43 177.55 3dut h ALA 79 N -1.14 1.80 -0.41 1.57 0.00 -1.44 -1.18 119.26 118.45 3dut h ALA 79 Ca -0.04 0.25 0.00 0.00 0.00 0.00 0.00 54.91 55.11 3dut h ALA 79 Cb 0.33 0.31 0.00 0.00 0.00 0.00 0.00 17.79 18.43 3dut h ALA 79 CO 0.07 -0.69 0.00 1.28 0.00 0.00 0.00 179.25 179.91 3dut n LEU 80 N -5.22 3.49 0.27 0.00 4.77 -0.00 -4.64 117.00 115.67 3dut n LEU 80 Ca 0.31 -1.54 -0.16 0.00 -0.03 0.00 0.00 56.01 54.59 3dut n LEU 80 Cb 1.01 -0.26 -0.08 0.00 -2.33 0.00 0.00 43.42 41.75 3dut n LEU 80 CO 0.04 0.76 0.71 -1.28 -1.33 0.00 0.00 177.39 176.28 3dut h SER 81 N 4.41 -0.59 -0.84 -1.43 0.87 -0.42 -0.38 113.55 115.18 3dut h SER 81 Ca 0.00 0.02 0.20 0.00 -1.23 0.00 0.00 61.79 60.79 3dut h SER 81 Cb 0.98 0.16 -0.12 0.00 -0.44 0.00 0.00 62.40 62.98 3dut h SER 81 CO 0.00 -0.40 0.30 0.00 -0.53 0.00 0.00 176.83 176.19 3dut h ALA 82 N -0.14 1.25 -0.10 6.23 0.00 -1.82 -1.94 119.26 122.73 3dut h ALA 82 Ca -0.06 0.17 -0.16 0.00 0.00 0.00 0.00 54.91 54.87 3dut h ALA 82 Cb 0.52 0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.50 3dut h ALA 82 CO 0.09 -0.36 -0.60 1.25 0.00 0.00 0.00 179.25 179.63 3dut h LEU 83 N 0.33 0.40 -1.08 0.00 5.85 -1.49 -3.00 115.31 116.32 3dut h LEU 83 Ca 0.51 -0.23 -0.06 0.00 0.84 0.00 0.00 57.88 58.94 3dut h LEU 83 Cb 0.95 -0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.84 3dut h LEU 83 CO -0.54 0.91 -0.02 0.77 -0.34 0.00 0.00 178.44 179.22 3dut h SER 84 N 0.27 0.59 -0.60 1.25 4.64 -0.34 -2.26 113.55 117.09 3dut h SER 84 Ca -0.01 -0.13 0.05 0.00 -0.47 0.00 0.00 61.79 61.24 3dut h SER 84 Cb 1.13 -0.16 -0.05 0.00 -0.31 0.00 0.00 62.40 63.01 3dut h SER 84 CO 0.10 0.68 0.32 0.44 -0.87 0.00 0.00 176.83 177.50 3dut h ASP 85 N 0.59 0.47 -0.33 4.97 3.32 -1.42 0.58 116.42 124.59 3dut h ASP 85 Ca 0.12 0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.20 3dut h ASP 85 Cb 0.40 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 39.88 3dut h ASP 85 CO 0.02 0.31 0.19 0.25 -1.72 0.00 0.00 179.24 178.28 3dut h LEU 86 N 0.60 0.41 -0.19 1.55 5.85 -1.29 0.85 115.31 123.10 3dut h LEU 86 Ca 0.27 -0.08 -0.15 0.00 0.84 0.00 0.00 57.88 58.76 3dut h LEU 86 Cb 0.17 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.10 3dut h LEU 86 CO -0.18 0.37 -0.48 0.45 -0.34 0.00 0.00 178.44 178.26 3dut h HIS 87 N 0.42 0.84 -0.35 1.25 3.86 -1.13 -1.40 115.15 118.64 3dut h HIS 87 Ca 0.12 -0.33 -0.02 0.00 -1.16 0.00 0.00 60.37 58.99 3dut h HIS 87 Cb 0.04 -0.15 -0.02 0.00 1.06 0.00 0.00 27.41 28.35 3dut h HIS 87 CO -0.03 1.11 0.15 0.00 0.86 0.00 0.00 177.93 180.02 3dut h ALA 88 N 0.58 0.45 0.00 2.45 0.00 0.43 0.15 119.26 123.32 3dut h ALA 88 Ca -0.01 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.78 3dut h ALA 88 Cb 1.10 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.75 3dut h ALA 88 CO 0.10 0.03 -1.11 0.72 0.00 0.00 0.00 179.25 178.99 3dut n HIS 89 N -4.71 0.04 0.06 0.00 8.25 0.29 -4.58 115.22 114.58 3dut n HIS 89 Ca -0.01 0.01 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 3dut n HIS 89 Cb 0.12 -0.16 0.00 0.00 1.12 0.00 0.00 29.99 31.07 3dut n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 3dut n LYS 90 N -1.68 0.00 -0.12 -0.41 0.00 -0.62 -4.91 118.16 110.42 3dut n LYS 90 Ca 0.03 0.00 -0.13 0.00 0.00 0.00 0.00 58.31 58.21 3dut n LYS 90 Cb 0.38 -0.23 -0.03 0.00 0.00 0.00 0.00 35.03 35.15 3dut n LYS 90 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 3dut h LEU 91 N 0.00 0.91 -0.83 3.14 3.38 -1.40 -3.47 115.31 117.04 3dut h LEU 91 Ca 0.00 -0.45 -0.42 0.00 0.09 0.00 0.00 57.88 57.10 3dut h LEU 91 Cb 0.00 -0.25 0.10 0.00 0.09 0.00 0.00 40.66 40.60 3dut h LEU 91 CO 0.00 1.17 -0.69 0.54 0.09 0.00 0.00 178.44 179.54 3dut n ARG 92 N -4.16 -7.40 -2.31 1.13 1.74 0.04 -4.92 116.66 100.79 3dut n ARG 92 Ca -0.02 0.78 -0.42 0.00 -0.77 0.00 0.00 57.85 57.42 3dut n ARG 92 Cb 0.49 -5.80 -0.03 0.00 -1.02 0.00 0.00 32.46 26.10 3dut n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3dut s VAL 93 N -3.31 3.76 0.31 1.55 1.01 -1.26 -4.97 120.40 117.49 3dut s VAL 93 Ca 0.60 1.23 -0.29 0.00 0.00 0.00 0.00 61.98 63.52 3dut s VAL 93 Cb -0.27 -3.79 -0.12 0.00 0.00 0.00 0.00 36.38 32.19 3dut s VAL 93 CO 0.74 0.07 1.43 -0.67 0.00 0.00 0.00 175.10 176.67 3dut n ASP 94 N 4.31 3.21 -0.23 3.32 2.03 -1.26 -4.84 116.55 123.10 3dut n ASP 94 Ca 0.11 1.18 0.32 0.00 0.52 0.00 0.00 54.79 56.91 3dut n ASP 94 Cb 0.45 -1.52 0.71 0.00 -0.72 0.00 0.00 41.12 40.03 3dut n ASP 94 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 3dut h PRO 95 N 3.55 0.00 0.00 -0.67 0.11 -1.99 -2.42 132.00 130.58 3dut h PRO 95 Ca -0.47 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.63 3dut h PRO 95 Cb 1.26 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.37 3dut h PRO 95 CO 0.70 0.00 -0.06 -0.24 -0.21 0.00 0.00 178.00 178.19 3dut h VAL 96 N 0.00 0.35 0.00 3.15 3.04 -2.03 -2.47 116.25 118.28 3dut h VAL 96 Ca 0.48 -0.35 -0.04 0.00 -1.01 0.00 0.00 66.70 65.78 3dut h VAL 96 Cb 2.14 1.26 -0.01 0.00 -2.01 0.00 0.00 31.29 32.67 3dut h VAL 96 CO -0.01 0.06 -0.18 0.78 -1.01 0.00 0.00 177.57 177.22 3dut h ASN 97 N 0.00 0.00 -0.11 3.17 4.21 -1.79 -3.19 115.58 117.86 3dut h ASN 97 Ca -0.00 0.00 -0.06 0.00 1.21 0.00 0.00 56.30 57.45 3dut h ASN 97 Cb 0.25 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.43 3dut h ASN 97 CO 0.01 0.18 -0.11 -0.26 -1.29 0.00 0.00 177.43 175.96 3dut h PHE 98 N 0.00 0.47 0.00 1.19 0.04 -1.63 -1.55 116.94 115.46 3dut h PHE 98 Ca -0.00 -0.07 -0.04 0.00 2.80 0.00 0.00 57.97 60.66 3dut h PHE 98 Cb 0.74 -0.13 -0.01 0.00 2.20 0.00 0.00 35.95 38.76 3dut h PHE 98 CO 0.00 0.55 -0.19 0.87 -0.60 0.00 0.00 178.31 178.94 3dut h LYS 99 N 0.42 0.00 0.01 1.51 1.57 -1.72 -0.49 116.57 117.86 3dut h LYS 99 Ca 0.08 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.86 3dut h LYS 99 Cb 0.45 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.76 3dut h LYS 99 CO 0.03 0.19 -0.01 -0.07 -0.57 0.00 0.00 179.45 179.02 3dut h LEU 100 N 0.00 -0.01 -0.43 2.94 3.38 -1.43 -1.18 115.31 118.57 3dut h LEU 100 Ca -0.00 -0.78 0.08 0.00 0.09 0.00 0.00 57.88 57.27 3dut h LEU 100 Cb 0.38 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 41.06 3dut h LEU 100 CO 0.02 0.84 -0.05 0.25 0.09 0.00 0.00 178.44 179.59 3dut h LEU 101 N -0.93 -0.29 -0.48 1.67 5.85 -1.31 -1.73 115.31 118.09 3dut h LEU 101 Ca -0.00 0.12 0.09 0.00 0.84 0.00 0.00 57.88 58.93 3dut h LEU 101 Cb 0.80 0.22 -0.08 0.00 0.37 0.00 0.00 40.66 41.97 3dut h LEU 101 CO 0.00 -0.10 0.01 0.28 -0.34 0.00 0.00 178.44 178.29 3dut h SER 102 N 0.05 -0.19 -0.38 1.25 0.02 -1.08 0.17 113.55 113.40 3dut h SER 102 Ca 0.21 0.11 0.00 0.00 -0.84 0.00 0.00 61.79 61.28 3dut h SER 102 Cb 0.32 0.20 -0.02 0.00 0.14 0.00 0.00 62.40 63.04 3dut h SER 102 CO -0.40 -0.06 0.24 -0.74 -1.14 0.00 0.00 176.83 174.73 3dut h HIS 103 N 0.12 0.48 -0.37 3.45 -0.00 -1.00 -0.66 115.15 117.17 3dut h HIS 103 Ca 0.24 0.01 -0.06 0.00 -0.00 0.00 0.00 60.37 60.56 3dut h HIS 103 Cb 0.36 -0.16 -0.02 0.00 -0.00 0.00 0.00 27.41 27.59 3dut h HIS 103 CO -0.30 0.31 -0.04 0.00 -0.00 0.00 0.00 177.93 177.90 3dut h LEU 105 N 0.57 0.72 -0.62 0.00 3.38 -0.37 -1.55 115.31 117.44 3dut h LEU 105 Ca 0.11 -0.07 -0.02 0.00 0.09 0.00 0.00 57.88 57.99 3dut h LEU 105 Cb 0.43 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.97 3dut h LEU 105 CO 0.02 0.58 0.30 -0.07 0.09 0.00 0.00 178.44 179.35 3dut h LEU 106 N 0.80 0.81 -0.56 1.67 3.38 -0.32 0.47 115.31 121.56 3dut h LEU 106 Ca 0.21 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 58.02 3dut h LEU 106 Cb 0.00 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.52 3dut h LEU 106 CO -0.04 0.71 0.23 0.58 0.09 0.00 0.00 178.44 180.02 3dut h VAL 107 N 0.85 1.22 -0.15 1.22 2.07 -1.01 0.12 116.25 120.57 3dut h VAL 107 Ca 0.21 -0.68 0.00 0.00 0.82 0.00 0.00 66.70 67.05 3dut h VAL 107 Cb 0.12 0.62 -0.01 0.00 -1.52 0.00 0.00 31.29 30.50 3dut h VAL 107 CO -0.03 0.26 0.09 0.74 0.02 0.00 0.00 177.57 178.66 3dut h THR 108 N 0.77 1.05 -0.24 2.57 2.02 -1.05 -0.06 112.91 117.97 3dut h THR 108 Ca 0.19 -0.11 0.03 0.00 0.77 0.00 0.00 66.41 67.28 3dut h THR 108 Cb 0.19 0.86 -0.03 0.00 -1.74 0.00 0.00 68.15 67.43 3dut h THR 108 CO -0.02 0.05 0.07 -0.07 0.37 0.00 0.00 175.52 175.93 3dut h LEU 109 N 0.19 0.07 -0.92 2.58 3.38 -0.62 -2.44 115.31 117.55 3dut h LEU 109 Ca 0.05 0.03 0.15 0.00 0.09 0.00 0.00 57.88 58.20 3dut h LEU 109 Cb -0.00 0.02 -0.09 0.00 0.09 0.00 0.00 40.66 40.68 3dut h LEU 109 CO -0.01 0.07 0.52 0.00 0.09 0.00 0.00 178.44 179.12 3dut h ALA 110 N 1.16 1.42 0.00 1.53 0.00 -0.57 -0.18 119.26 122.61 3dut h ALA 110 Ca 0.11 0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.08 3dut h ALA 110 Cb 0.08 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.79 3dut h ALA 110 CO -0.12 -0.00 0.00 0.00 0.00 0.00 0.00 179.25 179.13 3dut h ALA 111 N 1.57 1.00 -0.00 0.00 0.00 -0.54 -3.11 119.26 118.17 3dut h ALA 111 Ca 0.50 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.41 3dut h ALA 111 Cb 0.67 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.46 3dut h ALA 111 CO -0.34 0.00 -0.13 0.72 0.00 0.00 0.00 179.25 179.50 3dut n HIS 112 N -2.52 0.00 -3.33 0.00 8.25 -0.64 -4.81 115.22 112.17 3dut n HIS 112 Ca 0.03 0.00 -0.26 0.00 -0.26 0.00 0.00 57.72 57.22 3dut n HIS 112 Cb 0.33 0.00 -0.07 0.00 1.12 0.00 0.00 29.99 31.36 3dut n HIS 112 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 3dut n LEU 113 N -0.45 3.42 -0.31 2.41 4.77 -0.17 -4.95 117.00 121.72 3dut n LEU 113 Ca 0.02 -5.39 0.02 0.00 -0.03 0.00 0.00 56.01 50.63 3dut n LEU 113 Cb 0.11 -0.48 0.21 0.00 -2.33 0.00 0.00 43.42 40.93 3dut n LEU 113 CO 0.07 2.11 1.26 1.55 -1.33 0.00 0.00 177.39 181.05 3dut h PRO 114 N 3.97 1.09 0.06 3.23 0.13 -1.86 -2.46 132.00 136.16 3dut h PRO 114 Ca 0.17 -0.07 -0.37 0.00 -0.87 0.00 0.00 66.00 64.87 3dut h PRO 114 Cb 0.67 -0.25 -0.04 0.00 0.13 0.00 0.00 31.00 31.51 3dut h PRO 114 CO 0.79 0.72 -2.20 0.00 -0.23 0.00 0.00 178.00 177.08 3dut n ALA 115 N -2.39 1.17 0.12 -0.56 0.00 -1.26 -4.55 120.51 113.04 3dut n ALA 115 Ca 0.12 -0.84 -0.02 0.00 0.00 0.00 0.00 53.44 52.70 3dut n ALA 115 Cb 0.12 -0.43 0.11 0.00 0.00 0.00 0.00 19.45 19.24 3dut n ALA 115 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 3dut h GLU 116 N 0.04 0.00 -3.15 0.00 4.57 -1.95 -3.36 114.58 110.72 3dut h GLU 116 Ca -0.49 0.00 -0.73 0.00 -1.18 0.00 0.00 59.36 56.97 3dut h GLU 116 Cb 1.99 0.00 -0.09 0.00 -0.16 0.00 0.00 28.75 30.49 3dut h GLU 116 CO 0.01 0.68 2.70 0.34 -1.18 0.00 0.00 179.01 181.57 3dut n PHE 117 N -3.62 2.78 -1.35 0.92 7.35 -0.93 -4.72 117.46 117.89 3dut n PHE 117 Ca -0.01 -2.89 -0.29 0.00 -0.76 0.00 0.00 57.45 53.50 3dut n PHE 117 Cb 0.70 -2.10 0.18 0.00 0.35 0.00 0.00 39.48 38.60 3dut n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3dut s THR 118 N 0.58 1.90 0.21 -2.13 -4.23 -1.26 -4.73 115.64 105.98 3dut s THR 118 Ca 0.52 0.00 -0.08 0.00 -1.18 0.00 0.00 61.69 60.95 3dut s THR 118 Cb 0.15 -2.63 0.15 0.00 1.34 0.00 0.00 72.50 71.51 3dut s THR 118 CO -0.06 0.00 1.77 -0.65 -0.54 0.00 0.00 174.62 175.15 3dut h PRO 119 N -1.92 1.19 -0.71 3.99 0.11 -1.98 -0.38 132.00 132.30 3dut h PRO 119 Ca -0.50 -0.22 -0.04 0.00 0.11 0.00 0.00 66.00 65.35 3dut h PRO 119 Cb 1.31 -0.19 -0.03 0.00 0.11 0.00 0.00 31.00 32.20 3dut h PRO 119 CO 0.51 0.97 0.27 0.00 -0.21 0.00 0.00 178.00 179.54 3dut h ALA 120 N 1.16 1.14 -0.23 -0.75 0.00 -1.96 0.97 119.26 119.60 3dut h ALA 120 Ca 0.26 -0.19 -0.20 0.00 0.00 0.00 0.00 54.91 54.78 3dut h ALA 120 Cb 0.23 -0.28 0.01 0.00 0.00 0.00 0.00 17.79 17.74 3dut h ALA 120 CO -0.02 0.61 -0.66 0.28 0.00 0.00 0.00 179.25 179.47 3dut h VAL 121 N 1.03 1.27 0.06 0.00 2.07 -1.77 -1.29 116.25 117.63 3dut h VAL 121 Ca 0.24 -1.84 0.02 0.00 0.82 0.00 0.00 66.70 65.94 3dut h VAL 121 Cb 0.21 1.79 -0.03 0.00 -1.52 0.00 0.00 31.29 31.74 3dut h VAL 121 CO -0.02 0.59 -0.21 -0.74 0.02 0.00 0.00 177.57 177.21 3dut h HIS 122 N 0.62 -0.57 -0.18 1.57 6.17 -0.90 0.94 115.15 122.80 3dut h HIS 122 Ca -0.02 0.01 0.05 0.00 0.71 0.00 0.00 60.37 61.13 3dut h HIS 122 Cb 1.28 0.24 -0.05 0.00 2.52 0.00 0.00 27.41 31.40 3dut h HIS 122 CO 0.08 -0.30 -0.17 0.00 0.71 0.00 0.00 177.93 178.25 3dut h ALA 123 N 0.46 -0.05 -0.69 5.26 0.00 -0.67 0.62 119.26 124.19 3dut h ALA 123 Ca 0.04 0.07 0.03 0.00 0.00 0.00 0.00 54.91 55.05 3dut h ALA 123 Cb 0.42 0.35 -0.04 0.00 0.00 0.00 0.00 17.79 18.52 3dut h ALA 123 CO -0.16 -0.60 0.46 0.77 0.00 0.00 0.00 179.25 179.72 3dut h SER 124 N -0.18 0.73 0.42 0.00 0.02 -0.98 -2.10 113.55 111.46 3dut h SER 124 Ca 0.11 -0.01 -0.20 0.00 -0.84 0.00 0.00 61.79 60.86 3dut h SER 124 Cb 0.35 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.71 3dut h SER 124 CO -0.29 0.51 -0.83 -0.07 -1.14 0.00 0.00 176.83 175.00 3dut h LEU 125 N 0.85 0.38 -0.46 5.07 3.38 -0.24 -0.23 115.31 124.05 3dut h LEU 125 Ca 0.27 -0.28 -0.10 0.00 0.09 0.00 0.00 57.88 57.86 3dut h LEU 125 Cb 0.04 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.66 3dut h LEU 125 CO -0.07 1.05 -0.11 -0.78 0.09 0.00 0.00 178.44 178.62 3dut h ASP 126 N 0.18 0.89 -0.60 -0.43 3.58 -0.69 -0.39 116.42 118.96 3dut h ASP 126 Ca -0.05 -0.36 -0.08 0.00 0.42 0.00 0.00 57.03 56.96 3dut h ASP 126 Cb 1.43 -0.24 -0.02 0.00 1.72 0.00 0.00 39.33 42.22 3dut h ASP 126 CO 0.13 1.05 0.05 0.11 -2.88 0.00 0.00 179.24 177.71 3dut h LYS 127 N 0.73 1.04 -0.03 0.28 1.57 -1.06 -1.15 116.57 117.95 3dut h LYS 127 Ca 0.12 -0.29 0.01 0.00 -1.87 0.00 0.00 60.65 58.62 3dut h LYS 127 Cb 0.65 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.84 3dut h LYS 127 CO 0.04 0.98 -0.04 0.35 -0.57 0.00 0.00 179.45 180.21 3dut h PHE 128 N 0.96 -0.11 -0.11 -1.35 3.57 -0.85 0.43 116.94 119.49 3dut h PHE 128 Ca 0.18 0.01 -0.09 0.00 3.53 0.00 0.00 57.97 61.60 3dut h PHE 128 Cb 0.48 0.05 -0.01 0.00 2.79 0.00 0.00 35.95 39.26 3dut h PHE 128 CO 0.03 -0.07 -0.34 -0.07 -2.23 0.00 0.00 178.31 175.63 3dut h LEU 129 N -0.07 0.22 -0.72 0.59 3.38 -0.91 0.29 115.31 118.09 3dut h LEU 129 Ca 0.03 -0.08 -0.10 0.00 0.09 0.00 0.00 57.88 57.82 3dut h LEU 129 Cb 0.11 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.78 3dut h LEU 129 CO -0.07 0.55 -0.11 0.00 0.09 0.00 0.00 178.44 178.91 3dut h ALA 130 N 1.46 0.91 -0.47 1.53 0.00 -0.98 0.25 119.26 121.96 3dut h ALA 130 Ca 0.02 -0.33 -0.03 0.00 0.00 0.00 0.00 54.91 54.57 3dut h ALA 130 Cb 0.70 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 3dut h ALA 130 CO 0.05 0.63 0.17 1.03 0.00 0.00 0.00 179.25 181.13 3dut h SER 131 N 0.79 0.67 -0.63 0.00 0.87 0.16 0.63 113.55 116.03 3dut h SER 131 Ca 0.13 -0.19 -0.02 0.00 -1.23 0.00 0.00 61.79 60.48 3dut h SER 131 Cb 0.62 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 62.38 3dut h SER 131 CO 0.04 0.67 0.32 0.58 -0.53 0.00 0.00 176.83 177.91 3dut h VAL 132 N 0.62 1.21 -0.65 2.23 2.07 -0.34 -1.26 116.25 120.14 3dut h VAL 132 Ca 0.15 -0.58 -0.02 0.00 0.82 0.00 0.00 66.70 67.08 3dut h VAL 132 Cb 0.23 0.44 -0.03 0.00 -1.52 0.00 0.00 31.29 30.41 3dut h VAL 132 CO -0.01 0.24 0.33 0.28 0.02 0.00 0.00 177.57 178.43 3dut h SER 133 N 0.86 0.81 -0.42 0.57 0.02 -0.66 -0.72 113.55 114.02 3dut h SER 133 Ca 0.22 -0.07 -0.15 0.00 -0.84 0.00 0.00 61.79 60.94 3dut h SER 133 Cb 0.10 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.42 3dut h SER 133 CO -0.03 0.68 -0.32 0.74 -1.14 0.00 0.00 176.83 176.76 3dut h THR 134 N 0.91 1.27 -0.40 -2.27 2.02 -0.60 -2.20 112.91 111.64 3dut h THR 134 Ca 0.23 -1.49 -0.06 0.00 0.77 0.00 0.00 66.41 65.86 3dut h THR 134 Cb 0.07 1.27 -0.01 0.00 -1.74 0.00 0.00 68.15 67.74 3dut h THR 134 CO -0.03 0.50 0.02 0.58 0.37 0.00 0.00 175.52 176.96 3dut h VAL 135 N 0.80 1.25 0.00 3.16 2.07 -0.73 -1.89 116.25 120.91 3dut h VAL 135 Ca 0.08 -0.96 -0.02 0.00 0.82 0.00 0.00 66.70 66.62 3dut h VAL 135 Cb 0.90 1.10 -0.00 0.00 -1.52 0.00 0.00 31.29 31.77 3dut h VAL 135 CO 0.08 0.33 -0.09 -0.07 0.02 0.00 0.00 177.57 177.84 3dut h LEU 136 N 0.52 0.00 -2.05 2.57 3.38 -1.02 -2.59 115.31 116.12 3dut h LEU 136 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 3dut h LEU 136 Cb 0.44 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.19 3dut h LEU 136 CO 0.02 0.09 0.00 0.35 0.09 0.00 0.00 178.44 178.99 3dut n THR 137 N -3.41 0.36 0.39 0.22 -2.24 -0.84 -4.34 114.28 104.42 3dut n THR 137 Ca -0.01 -0.68 0.10 0.00 -2.27 0.00 0.00 64.05 61.19 3dut n THR 137 Cb 0.25 1.03 0.44 0.00 -2.10 0.00 0.00 70.33 69.95 3dut n THR 137 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 3dut n SER 138 N 0.89 0.48 -0.12 3.42 3.41 -0.73 -2.39 113.62 118.58 3dut n SER 138 Ca 0.12 0.63 0.05 0.00 -0.26 0.00 0.00 58.87 59.41 3dut n SER 138 Cb 0.43 -0.73 0.09 0.00 -0.26 0.00 0.00 64.21 63.74 3dut n SER 138 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3dut n LYS 139 N -2.04 2.21 0.24 4.33 5.02 -1.26 -4.71 118.16 121.94 3dut n LYS 139 Ca 0.02 -2.10 0.11 0.00 -2.02 0.00 0.00 58.31 54.31 3dut n LYS 139 Cb 0.19 -1.29 0.58 0.00 -0.02 0.00 0.00 35.03 34.49 3dut n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 3dut h TYR 140 N 0.22 0.00 0.00 2.13 0.99 -1.80 -3.46 116.97 115.05 3dut h TYR 140 Ca 0.00 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 3dut h TYR 140 Cb 0.80 0.00 0.00 0.00 1.00 0.00 0.00 36.73 38.53 3dut h TYR 140 CO 0.04 0.19 0.00 2.89 -0.00 0.00 0.00 178.16 181.29