#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 2.71 0.82 1.34 1.43 -1.26 -5.00 118.68 118.71 3dut s LEU 2 Ca 0.00 -0.42 -0.12 0.00 -1.03 0.00 0.00 54.13 52.57 3dut s LEU 2 Cb 0.00 -1.66 0.08 0.00 0.03 0.00 0.00 46.19 44.64 3dut s LEU 2 CO 0.00 0.03 1.10 -0.94 0.23 0.00 0.00 176.35 176.77 3dut s SER 3 N 1.13 4.32 0.39 2.29 1.04 -1.26 -4.84 113.70 116.77 3dut s SER 3 Ca 0.01 1.29 0.15 0.00 0.48 0.00 0.00 55.95 57.88 3dut s SER 3 Cb -0.14 -2.01 1.00 0.00 0.10 0.00 0.00 66.02 64.97 3dut s SER 3 CO -0.03 -2.08 1.83 -0.65 0.98 0.00 0.00 173.24 173.29 3dut h PRO 4 N -1.16 0.48 -0.14 4.02 0.11 -1.99 -0.79 132.00 132.53 3dut h PRO 4 Ca -0.47 -0.03 -0.22 0.00 0.11 0.00 0.00 66.00 65.39 3dut h PRO 4 Cb 1.28 -0.11 0.01 0.00 0.11 0.00 0.00 31.00 32.29 3dut h PRO 4 CO 0.59 0.32 -0.76 0.00 -0.21 0.00 0.00 178.00 177.94 3dut h ALA 5 N 1.61 0.28 -0.64 -0.75 0.00 -2.00 -1.47 119.26 116.30 3dut h ALA 5 Ca 0.51 -0.59 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 3dut h ALA 5 Cb 1.14 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.89 3dut h ALA 5 CO -0.24 0.65 0.29 -0.44 0.00 0.00 0.00 179.25 179.51 3dut h ASP 6 N 0.49 0.83 -0.13 0.00 3.32 -1.72 -1.56 116.42 117.64 3dut h ASP 6 Ca -0.05 -0.09 -0.01 0.00 0.02 0.00 0.00 57.03 56.90 3dut h ASP 6 Cb 1.39 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 40.73 3dut h ASP 6 CO 0.16 0.71 0.05 0.11 -1.72 0.00 0.00 179.24 178.55 3dut h LYS 7 N 0.91 0.20 -0.31 3.56 1.57 -0.83 -0.97 116.57 120.70 3dut h LYS 7 Ca 0.22 -0.04 0.07 0.00 -1.87 0.00 0.00 60.65 59.03 3dut h LYS 7 Cb 0.12 -0.03 -0.07 0.00 0.08 0.00 0.00 32.23 32.32 3dut h LYS 7 CO -0.03 0.32 -0.21 1.15 -0.57 0.00 0.00 179.45 180.11 3dut h THR 8 N 0.05 0.43 -0.50 -0.16 2.02 -1.12 -1.30 112.91 112.33 3dut h THR 8 Ca 0.04 0.00 0.01 0.00 0.77 0.00 0.00 66.41 67.23 3dut h THR 8 Cb 0.19 0.43 -0.03 0.00 -1.74 0.00 0.00 68.15 67.01 3dut h THR 8 CO -0.00 0.00 0.33 0.78 0.37 0.00 0.00 175.52 176.99 3dut h ASN 9 N -0.18 0.56 0.01 4.18 2.35 -1.09 -0.82 115.58 120.59 3dut h ASN 9 Ca 0.16 -0.01 -0.00 0.00 -0.55 0.00 0.00 56.30 55.90 3dut h ASN 9 Cb 0.42 -0.14 0.00 0.00 0.05 0.00 0.00 38.32 38.66 3dut h ASN 9 CO -0.41 0.40 -0.00 0.58 -1.65 0.00 0.00 177.43 176.35 3dut h VAL 10 N 0.66 1.07 -0.64 2.81 2.07 -1.08 -1.28 116.25 119.86 3dut h VAL 10 Ca 0.19 -0.23 0.04 0.00 0.82 0.00 0.00 66.70 67.52 3dut h VAL 10 Cb -0.06 1.22 -0.04 0.00 -1.52 0.00 0.00 31.29 30.89 3dut h VAL 10 CO -0.05 0.06 0.38 0.11 0.02 0.00 0.00 177.57 178.09 3dut h LYS 11 N -0.11 0.72 -0.16 1.57 1.57 -1.16 0.16 116.57 119.17 3dut h LYS 11 Ca -0.00 -0.04 -0.02 0.00 -1.87 0.00 0.00 60.65 58.72 3dut h LYS 11 Cb 0.10 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.24 3dut h LYS 11 CO 0.00 0.48 0.03 0.00 -0.57 0.00 0.00 179.45 179.39 3dut h ALA 12 N 1.29 0.21 -0.09 3.86 0.00 -1.02 -0.73 119.26 122.78 3dut h ALA 12 Ca 0.27 -0.16 -0.04 0.00 0.00 0.00 0.00 54.91 54.98 3dut h ALA 12 Cb 0.07 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.80 3dut h ALA 12 CO -0.13 -0.14 -0.11 0.00 0.00 0.00 0.00 179.25 178.88 3dut h ALA 13 N 0.82 0.13 0.00 0.00 0.00 -0.98 -3.01 119.26 116.23 3dut h ALA 13 Ca 0.05 -0.31 -0.05 0.00 0.00 0.00 0.00 54.91 54.60 3dut h ALA 13 Cb 0.29 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 3dut h ALA 13 CO 0.00 -0.01 -0.23 2.35 0.00 0.00 0.00 179.25 181.36 3dut h TRP 14 N -0.20 0.00 -0.56 0.00 2.91 -0.71 -1.91 115.95 115.47 3dut h TRP 14 Ca 0.01 0.00 -0.01 0.00 1.13 0.00 0.00 58.89 60.02 3dut h TRP 14 Cb 0.64 0.00 -0.03 0.00 -0.51 0.00 0.00 29.16 29.27 3dut h TRP 14 CO 0.10 0.23 0.31 0.78 -1.03 0.00 0.00 178.44 178.82 3dut h GLY 15 N 1.08 0.82 2.00 2.65 0.00 -0.99 -0.48 103.07 108.14 3dut h GLY 15 Ca -0.00 -0.35 0.00 0.00 0.00 0.00 0.00 47.33 46.98 3dut h GLY 15 CO 0.03 0.34 0.00 0.28 0.00 0.00 0.00 176.54 177.19 3dut n LYS 16 N -4.40 0.15 0.04 4.80 4.76 -0.72 -2.47 118.16 120.32 3dut n LYS 16 Ca 0.05 0.22 -0.13 0.00 -2.87 0.00 0.00 58.31 55.59 3dut n LYS 16 Cb 0.10 -1.72 -0.09 0.00 -1.84 0.00 0.00 35.03 31.48 3dut n LYS 16 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 3dut h VAL 17 N 0.00 1.14 0.00 -0.18 2.07 -1.04 -3.46 116.25 114.78 3dut h VAL 17 Ca 0.00 -0.67 0.00 0.00 0.82 0.00 0.00 66.70 66.85 3dut h VAL 17 Cb 0.53 1.58 0.00 0.00 -1.52 0.00 0.00 31.29 31.88 3dut h VAL 17 CO 0.00 0.17 0.00 0.61 0.02 0.00 0.00 177.57 178.37 3dut n GLY 18 N -0.31 3.36 0.00 2.17 0.00 -1.03 -1.54 105.19 107.84 3dut n GLY 18 Ca -0.08 0.03 0.07 0.00 0.00 0.00 0.00 46.02 46.04 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 10.79 2.35 0.19 4.61 0.00 -1.26 -3.18 120.51 134.00 3dut n ALA 19 Ca 0.00 -0.09 0.04 0.00 0.00 0.00 0.00 53.44 53.39 3dut n ALA 19 Cb 0.00 -1.24 0.21 0.00 0.00 0.00 0.00 19.45 18.42 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 -0.80 0.96 0.10 0.00 8.25 -0.59 -4.67 115.22 118.48 3dut n HIS 20 Ca 0.11 -0.35 -0.12 0.00 -0.26 0.00 0.00 57.72 57.10 3dut n HIS 20 Cb 0.05 -0.24 -0.07 0.00 1.12 0.00 0.00 29.99 30.85 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 3.25 -0.90 -0.74 -1.41 0.00 -1.76 0.50 119.26 118.20 3dut h ALA 21 Ca 0.00 -0.09 0.11 0.00 0.00 0.00 0.00 54.91 54.93 3dut h ALA 21 Cb 1.09 0.74 -0.08 0.00 0.00 0.00 0.00 17.79 19.55 3dut h ALA 21 CO 0.19 -0.98 0.36 0.78 0.00 0.00 0.00 179.25 179.60 3dut h GLY 22 N -0.57 1.12 0.92 0.00 0.00 -1.83 0.62 103.07 103.33 3dut h GLY 22 Ca -0.01 -0.22 -0.02 0.00 0.00 0.00 0.00 47.33 47.09 3dut h GLY 22 CO -0.18 0.03 -0.17 -2.09 0.00 0.00 0.00 176.54 174.13 3dut h GLU 23 N 0.59 -0.45 -0.55 4.80 4.81 -1.71 0.00 114.58 122.08 3dut h GLU 23 Ca 0.37 0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.62 3dut h GLU 23 Cb 0.44 0.10 -0.03 0.00 0.63 0.00 0.00 28.75 29.90 3dut h GLU 23 CO -0.30 -0.24 0.27 1.88 -0.73 0.00 0.00 179.01 179.89 3dut h TYR 24 N -0.56 0.78 -0.63 0.92 0.99 -0.80 -0.01 116.97 117.67 3dut h TYR 24 Ca -0.05 -0.04 0.04 0.00 2.00 0.00 0.00 58.73 60.69 3dut h TYR 24 Cb 0.41 -0.24 -0.05 0.00 1.00 0.00 0.00 36.73 37.85 3dut h TYR 24 CO -0.03 0.60 0.37 0.78 -0.00 0.00 0.00 178.16 179.88 3dut h GLY 25 N 0.74 0.91 0.99 3.88 0.00 -0.82 -0.98 103.07 107.80 3dut h GLY 25 Ca 0.19 -0.27 -0.10 0.00 0.00 0.00 0.00 47.33 47.15 3dut h GLY 25 CO -0.02 0.20 -0.17 0.00 0.00 0.00 0.00 176.54 176.54 3dut h ALA 26 N 1.30 0.53 -0.39 3.60 0.00 -0.86 -1.05 119.26 122.40 3dut h ALA 26 Ca 0.27 -0.35 0.05 0.00 0.00 0.00 0.00 54.91 54.88 3dut h ALA 26 Cb 0.10 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 17.71 3dut h ALA 26 CO -0.14 0.46 0.12 1.49 0.00 0.00 0.00 179.25 181.18 3dut h GLU 27 N 0.58 0.26 -0.92 0.00 4.81 -0.90 -0.30 114.58 118.10 3dut h GLU 27 Ca 0.09 -0.02 0.01 0.00 -0.13 0.00 0.00 59.36 59.31 3dut h GLU 27 Cb 0.71 -0.06 -0.05 0.00 0.63 0.00 0.00 28.75 29.99 3dut h GLU 27 CO 0.05 0.17 0.61 0.00 -0.73 0.00 0.00 179.01 179.11 3dut h ALA 28 N 1.26 1.17 -0.19 2.92 0.00 -0.90 0.18 119.26 123.70 3dut h ALA 28 Ca 0.18 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 3dut h ALA 28 Cb 0.18 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 3dut h ALA 28 CO -0.20 0.57 0.03 -0.07 0.00 0.00 0.00 179.25 179.58 3dut h LEU 29 N 1.25 0.30 -0.59 0.00 3.38 -0.84 -0.69 115.31 118.13 3dut h LEU 29 Ca 0.34 -0.26 0.03 0.00 0.09 0.00 0.00 57.88 58.08 3dut h LEU 29 Cb -0.15 -0.08 -0.04 0.00 0.09 0.00 0.00 40.66 40.48 3dut h LEU 29 CO -0.07 0.49 0.35 -0.08 0.09 0.00 0.00 178.44 179.22 3dut h GLU 30 N 0.10 0.67 -0.63 1.13 4.81 -0.78 0.22 114.58 120.10 3dut h GLU 30 Ca 0.06 -0.04 0.11 0.00 -0.13 0.00 0.00 59.36 59.35 3dut h GLU 30 Cb 0.32 -0.15 -0.08 0.00 0.63 0.00 0.00 28.75 29.47 3dut h GLU 30 CO 0.00 0.44 0.22 0.00 -0.73 0.00 0.00 179.01 178.95 3dut h ARG 31 N 0.69 0.38 0.50 1.92 3.08 -0.66 -2.18 114.38 118.10 3dut h ARG 31 Ca 0.24 -0.02 -0.02 0.00 0.07 0.00 0.00 59.98 60.25 3dut h ARG 31 Cb 0.05 -0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.02 3dut h ARG 31 CO -0.11 0.25 -0.24 1.98 -1.07 0.00 0.00 179.97 180.77 3dut h MET 32 N 0.39 -0.65 -1.01 0.04 4.05 -0.36 0.23 114.93 117.63 3dut h MET 32 Ca 0.33 0.04 0.13 0.00 -0.28 0.00 0.00 59.70 59.92 3dut h MET 32 Cb 0.44 0.15 -0.09 0.00 -0.80 0.00 0.00 31.60 31.30 3dut h MET 32 CO -0.34 -0.42 0.63 0.74 0.23 0.00 0.00 176.91 177.75 3dut h PHE 33 N -0.70 1.14 0.15 1.39 0.04 -0.75 0.26 116.94 118.48 3dut h PHE 33 Ca -0.07 0.03 -0.30 0.00 2.80 0.00 0.00 57.97 60.43 3dut h PHE 33 Cb 0.53 -0.36 0.03 0.00 2.20 0.00 0.00 35.95 38.34 3dut h PHE 33 CO -0.03 0.44 -1.30 -0.07 -0.60 0.00 0.00 178.31 176.74 3dut h LEU 34 N 0.98 0.81 0.14 1.54 3.38 -1.38 -3.25 115.31 117.53 3dut h LEU 34 Ca 0.51 -0.78 -0.30 0.00 0.09 0.00 0.00 57.88 57.40 3dut h LEU 34 Cb 0.52 -0.26 0.02 0.00 0.09 0.00 0.00 40.66 41.04 3dut h LEU 34 CO -0.27 1.59 -1.30 0.28 0.09 0.00 0.00 178.44 178.83 3dut h SER 35 N 0.22 0.68 -2.80 -0.43 0.02 -0.76 -3.39 113.55 107.09 3dut h SER 35 Ca -0.20 -0.68 -0.61 0.00 -0.84 0.00 0.00 61.79 59.46 3dut h SER 35 Cb 1.98 -0.22 -0.41 0.00 0.14 0.00 0.00 62.40 63.89 3dut h SER 35 CO 0.24 1.52 -0.68 0.49 -1.14 0.00 0.00 176.83 177.26 3dut n PHE 36 N -3.67 2.25 0.13 3.45 3.01 0.89 -4.99 117.46 118.54 3dut n PHE 36 Ca -0.12 -4.05 0.18 0.00 1.01 0.00 0.00 57.45 54.47 3dut n PHE 36 Cb 1.03 -0.41 0.77 0.00 -0.01 0.00 0.00 39.48 40.86 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 5.27 0.00 0.00 -1.08 0.11 -1.73 -0.29 132.00 134.28 3dut h PRO 37 Ca 0.18 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.29 3dut h PRO 37 Cb 0.78 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.89 3dut h PRO 37 CO 0.64 0.00 -0.02 1.79 -0.21 0.00 0.00 178.00 180.21 3dut h THR 38 N 0.00 0.10 0.00 -1.15 1.35 -1.91 -1.58 112.91 109.72 3dut h THR 38 Ca 0.15 -0.25 -0.02 0.00 -0.55 0.00 0.00 66.41 65.73 3dut h THR 38 Cb 0.76 1.22 -0.00 0.00 -1.73 0.00 0.00 68.15 68.40 3dut h THR 38 CO -0.00 0.02 -0.11 0.71 -0.25 0.00 0.00 175.52 175.89 3dut h THR 39 N 0.00 0.37 0.00 6.82 1.35 -1.36 -2.18 112.91 117.92 3dut h THR 39 Ca -0.00 -0.64 -0.00 0.00 -0.55 0.00 0.00 66.41 65.22 3dut h THR 39 Cb 0.22 1.46 -0.00 0.00 -1.73 0.00 0.00 68.15 68.11 3dut h THR 39 CO 0.00 0.11 -0.00 0.11 -0.25 0.00 0.00 175.52 175.49 3dut h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.48 -2.55 116.57 118.83 3dut h LYS 40 Ca -0.00 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3dut h LYS 40 Cb 0.46 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.77 3dut h LYS 40 CO 0.01 0.00 -0.00 1.79 -0.57 0.00 0.00 179.45 180.69 3dut h THR 41 N 0.00 0.21 -0.00 -0.16 1.35 -1.56 -2.13 112.91 110.63 3dut h THR 41 Ca -0.00 -0.01 0.00 0.00 -0.55 0.00 0.00 66.41 65.85 3dut h THR 41 Cb 0.09 1.01 0.00 0.00 -1.73 0.00 0.00 68.15 67.52 3dut h THR 41 CO 0.00 0.00 -0.29 -1.22 -0.25 0.00 0.00 175.52 173.76 3dut n TYR 42 N -3.39 0.00 -2.42 4.73 4.01 -0.96 -4.30 117.16 114.83 3dut n TYR 42 Ca -0.03 0.00 -0.13 0.00 -0.16 0.00 0.00 57.90 57.58 3dut n TYR 42 Cb 0.08 -0.26 0.03 0.00 -0.31 0.00 0.00 39.34 38.88 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 -1.26 2.09 0.42 -0.72 3.01 -0.80 -4.82 117.46 115.37 3dut n PHE 43 Ca 0.08 -2.27 0.11 0.00 1.01 0.00 0.00 57.45 56.39 3dut n PHE 43 Cb 0.33 -0.28 0.47 0.00 -0.01 0.00 0.00 39.48 39.99 3dut n PHE 43 CO 0.00 0.00 0.00 -0.35 1.01 0.00 0.00 176.76 177.42 3dut n PRO 44 N -0.61 0.17 -0.31 -1.08 -0.04 -1.23 -2.28 135.00 129.63 3dut n PRO 44 Ca 0.26 0.40 0.07 0.00 -0.04 0.00 0.00 63.50 64.19 3dut n PRO 44 Cb 0.87 -1.83 0.22 0.00 -0.04 0.00 0.00 33.50 32.73 3dut n PRO 44 CO 0.00 0.00 0.00 -2.39 -0.04 0.00 0.00 175.50 173.07 3dut n HIS 45 N -2.16 0.78 -4.37 0.54 1.44 -1.26 -4.88 115.22 105.31 3dut n HIS 45 Ca 0.02 -0.35 -0.30 0.00 -2.01 0.00 0.00 57.72 55.08 3dut n HIS 45 Cb 0.23 -0.07 -0.11 0.00 0.12 0.00 0.00 29.99 30.16 3dut n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 3dut s PHE 46 N -1.51 2.66 -0.43 -1.40 2.99 -0.96 -5.07 117.98 114.25 3dut s PHE 46 Ca 0.33 -0.20 -0.29 0.00 0.00 0.00 0.00 56.93 56.77 3dut s PHE 46 Cb 0.19 -1.43 0.02 0.00 0.00 0.00 0.00 43.02 41.79 3dut s PHE 46 CO 0.19 0.37 1.29 0.34 -0.00 0.00 0.00 175.22 177.41 3dut s ASP 47 N -1.93 6.50 -0.10 1.36 2.15 -1.26 -4.88 116.67 118.50 3dut s ASP 47 Ca 0.18 0.73 0.15 0.00 0.43 0.00 0.00 52.55 54.04 3dut s ASP 47 Cb -0.11 -2.54 0.61 0.00 -0.30 0.00 0.00 42.92 40.58 3dut s ASP 47 CO 0.10 -1.32 1.50 0.18 -0.17 0.00 0.00 175.17 175.46 3dut n LEU 48 N 8.29 4.14 -4.70 -1.34 4.77 -1.26 -4.36 117.00 122.54 3dut n LEU 48 Ca 0.14 -2.09 -0.38 0.00 -0.03 0.00 0.00 56.01 53.65 3dut n LEU 48 Cb 0.48 -0.54 0.05 0.00 -2.33 0.00 0.00 43.42 41.09 3dut n LEU 48 CO 0.70 0.69 0.83 -1.20 -1.33 0.00 0.00 177.39 177.08 3dut n SER 49 N 0.89 1.94 -4.67 -1.43 7.64 -1.26 -4.88 113.62 111.86 3dut n SER 49 Ca 0.22 0.88 -0.48 0.00 1.01 0.00 0.00 58.87 60.50 3dut n SER 49 Cb 0.79 -1.52 -0.05 0.00 -1.01 0.00 0.00 64.21 62.43 3dut n SER 49 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 3dut n HIS 50 N -1.53 2.23 -0.00 1.43 -0.00 -1.26 -1.65 115.22 114.44 3dut n HIS 50 Ca 0.13 0.19 0.00 0.00 0.46 0.00 0.00 57.72 58.50 3dut n HIS 50 Cb 0.46 -2.58 0.00 0.00 -0.12 0.00 0.00 29.99 27.76 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 3.82 0.53 3.70 1.57 0.00 -1.26 -5.04 105.19 108.51 3dut n GLY 51 Ca 0.20 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.82 3dut n GLY 51 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3dut n SER 52 N 0.00 2.32 0.11 1.61 3.41 -0.66 -4.85 113.62 115.57 3dut n SER 52 Ca 0.00 1.05 0.00 0.00 -0.26 0.00 0.00 58.87 59.66 3dut n SER 52 Cb 0.00 -1.50 0.30 0.00 -0.26 0.00 0.00 64.21 62.75 3dut n SER 52 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3dut h ALA 53 N 1.75 1.29 -0.64 7.33 0.00 -1.91 -2.44 119.26 124.64 3dut h ALA 53 Ca -0.48 -0.33 -0.07 0.00 0.00 0.00 0.00 54.91 54.04 3dut h ALA 53 Cb 1.31 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.98 3dut h ALA 53 CO 0.58 0.49 0.15 1.96 0.00 0.00 0.00 179.25 182.43 3dut h GLN 54 N 0.19 1.04 -0.50 0.00 4.20 -1.90 0.02 115.11 118.15 3dut h GLN 54 Ca 0.03 -0.25 -0.11 0.00 0.06 0.00 0.00 58.65 58.37 3dut h GLN 54 Cb 0.63 -0.13 -0.02 0.00 0.30 0.00 0.00 27.48 28.26 3dut h GLN 54 CO 0.05 0.94 -0.12 0.28 -0.67 0.00 0.00 178.83 179.31 3dut h VAL 55 N 0.96 1.27 -0.24 -0.54 2.07 -1.72 -1.85 116.25 116.18 3dut h VAL 55 Ca 0.20 -1.25 -0.07 0.00 0.82 0.00 0.00 66.70 66.40 3dut h VAL 55 Cb 0.37 1.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.14 3dut h VAL 55 CO 0.00 0.44 -0.12 0.11 0.02 0.00 0.00 177.57 178.02 3dut h LYS 56 N 0.84 0.52 -0.58 1.57 1.57 -1.17 -0.09 116.57 119.22 3dut h LYS 56 Ca 0.13 -0.23 -0.02 0.00 -1.87 0.00 0.00 60.65 58.67 3dut h LYS 56 Cb 0.66 -0.01 -0.03 0.00 0.08 0.00 0.00 32.23 32.93 3dut h LYS 56 CO 0.05 0.78 0.29 0.78 -0.57 0.00 0.00 179.45 180.78 3dut h GLY 57 N 0.24 0.89 1.05 3.86 0.00 -0.93 -2.36 103.07 105.82 3dut h GLY 57 Ca 0.05 -0.43 -0.10 0.00 0.00 0.00 0.00 47.33 46.86 3dut h GLY 57 CO 0.04 0.41 -0.04 0.84 0.00 0.00 0.00 176.54 177.78 3dut h HIS 58 N 0.79 1.07 -0.57 5.60 -0.00 -1.25 -1.95 115.15 118.84 3dut h HIS 58 Ca 0.20 -0.20 0.11 0.00 -0.00 0.00 0.00 60.37 60.48 3dut h HIS 58 Cb 0.10 -0.27 -0.11 0.00 -0.00 0.00 0.00 27.41 27.12 3dut h HIS 58 CO -0.00 0.99 -0.19 0.78 -0.00 0.00 0.00 177.93 179.50 3dut h GLY 59 N 0.84 0.29 0.48 5.26 0.00 -0.91 0.19 103.07 109.23 3dut h GLY 59 Ca 0.15 0.25 0.06 0.00 0.00 0.00 0.00 47.33 47.79 3dut h GLY 59 CO 0.04 -0.23 0.03 1.70 0.00 0.00 0.00 176.54 178.08 3dut h LYS 60 N -0.05 0.14 -0.68 4.80 3.64 -1.11 -0.65 116.57 122.65 3dut h LYS 60 Ca 0.27 -0.01 -0.07 0.00 -1.27 0.00 0.00 60.65 59.57 3dut h LYS 60 Cb 0.47 -0.03 -0.03 0.00 -0.41 0.00 0.00 32.23 32.23 3dut h LYS 60 CO -0.62 0.09 0.13 0.87 -2.27 0.00 0.00 179.45 177.66 3dut h LYS 61 N 0.14 1.10 -0.39 1.90 1.57 -0.45 0.15 116.57 120.60 3dut h LYS 61 Ca 0.18 -0.28 -0.01 0.00 -1.87 0.00 0.00 60.65 58.66 3dut h LYS 61 Cb 0.23 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.39 3dut h LYS 61 CO -0.27 1.00 0.19 0.28 -0.57 0.00 0.00 179.45 180.08 3dut h VAL 62 N 1.03 1.17 -0.35 0.50 2.07 -0.51 -0.51 116.25 119.65 3dut h VAL 62 Ca 0.21 -0.47 -0.12 0.00 0.82 0.00 0.00 66.70 67.14 3dut h VAL 62 Cb 0.41 0.76 -0.01 0.00 -1.52 0.00 0.00 31.29 30.93 3dut h VAL 62 CO 0.01 0.18 -0.26 0.00 0.02 0.00 0.00 177.57 177.52 3dut h ALA 63 N 1.04 0.90 -0.24 1.67 0.00 -0.77 -1.96 119.26 119.89 3dut h ALA 63 Ca 0.13 -0.38 -0.10 0.00 0.00 0.00 0.00 54.91 54.56 3dut h ALA 63 Cb 0.11 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 3dut h ALA 63 CO -0.02 0.62 -0.29 -0.44 0.00 0.00 0.00 179.25 179.13 3dut h ASP 64 N 0.61 0.49 -0.32 0.00 3.45 -0.48 0.62 116.42 120.79 3dut h ASP 64 Ca 0.08 -0.18 -0.09 0.00 0.43 0.00 0.00 57.03 57.27 3dut h ASP 64 Cb 0.75 -0.13 -0.02 0.00 -0.56 0.00 0.00 39.33 39.37 3dut h ASP 64 CO 0.06 0.76 -0.11 0.00 -1.57 0.00 0.00 179.24 178.38 3dut h ALA 65 N 1.27 1.02 -0.24 3.45 0.00 -0.77 0.40 119.26 124.39 3dut h ALA 65 Ca 0.06 -0.31 -0.14 0.00 0.00 0.00 0.00 54.91 54.52 3dut h ALA 65 Cb 0.72 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 3dut h ALA 65 CO 0.06 0.59 -0.42 -0.07 0.00 0.00 0.00 179.25 179.41 3dut h LEU 66 N 0.68 0.62 -0.66 0.00 3.38 -0.73 0.26 115.31 118.86 3dut h LEU 66 Ca 0.12 -0.28 -0.07 0.00 0.09 0.00 0.00 57.88 57.73 3dut h LEU 66 Cb 0.58 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.13 3dut h LEU 66 CO 0.04 0.96 0.13 0.74 0.09 0.00 0.00 178.44 180.40 3dut h THR 67 N 0.48 1.26 -0.25 0.22 2.02 -0.69 0.29 112.91 116.24 3dut h THR 67 Ca 0.04 -0.99 0.06 0.00 0.77 0.00 0.00 66.41 66.28 3dut h THR 67 Cb 0.93 0.64 -0.06 0.00 -1.74 0.00 0.00 68.15 67.91 3dut h THR 67 CO 0.08 0.37 -0.16 -1.13 0.37 0.00 0.00 175.52 175.06 3dut h ASN 68 N 0.99 -0.53 -0.39 4.18 -1.24 -0.59 -0.25 115.58 117.76 3dut h ASN 68 Ca 0.20 0.11 -0.01 0.00 0.71 0.00 0.00 56.30 57.31 3dut h ASN 68 Cb 0.41 0.27 -0.02 0.00 0.73 0.00 0.00 38.32 39.71 3dut h ASN 68 CO 0.01 -0.20 0.20 0.00 -1.29 0.00 0.00 177.43 176.15 3dut h ALA 69 N 1.01 0.50 -0.79 1.57 0.00 0.48 -1.43 119.26 120.61 3dut h ALA 69 Ca 0.14 -0.09 0.04 0.00 0.00 0.00 0.00 54.91 54.99 3dut h ALA 69 Cb 0.35 -0.16 -0.05 0.00 0.00 0.00 0.00 17.79 17.94 3dut h ALA 69 CO -0.34 0.04 0.50 0.28 0.00 0.00 0.00 179.25 179.74 3dut h VAL 70 N 0.50 1.10 0.00 0.00 2.07 -0.27 -1.24 116.25 118.42 3dut h VAL 70 Ca 0.14 -0.33 0.00 0.00 0.82 0.00 0.00 66.70 67.33 3dut h VAL 70 Cb 0.08 0.05 0.00 0.00 -1.52 0.00 0.00 31.29 29.91 3dut h VAL 70 CO -0.02 0.18 0.00 0.00 0.02 0.00 0.00 177.57 177.75 3dut h ALA 71 N 1.34 1.00 -0.80 1.67 0.00 -0.53 -2.92 119.26 119.02 3dut h ALA 71 Ca 0.32 0.00 -0.45 0.00 0.00 0.00 0.00 54.91 54.78 3dut h ALA 71 Cb 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 17.79 17.41 3dut h ALA 71 CO -0.12 0.00 -0.93 0.72 0.00 0.00 0.00 179.25 178.92 3dut n HIS 72 N -2.48 2.26 0.29 0.00 8.25 -0.58 -4.87 115.22 118.09 3dut n HIS 72 Ca 0.03 -2.39 0.15 0.00 -0.26 0.00 0.00 57.72 55.26 3dut n HIS 72 Cb 0.33 -0.27 0.89 0.00 1.12 0.00 0.00 29.99 32.05 3dut n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 3dut h VAL 73 N 3.32 0.44 -0.27 1.59 3.04 -1.04 -1.49 116.25 121.84 3dut h VAL 73 Ca 0.17 -0.22 -0.02 0.00 -1.01 0.00 0.00 66.70 65.61 3dut h VAL 73 Cb 1.33 1.15 -0.01 0.00 -2.01 0.00 0.00 31.29 31.75 3dut h VAL 73 CO 0.58 0.04 0.03 0.47 -1.01 0.00 0.00 177.57 177.68 3dut n ASP 74 N -3.63 3.09 -2.65 3.17 8.00 -1.26 -4.26 116.55 119.01 3dut n ASP 74 Ca -0.02 -2.43 -0.03 0.00 0.71 0.00 0.00 54.79 53.01 3dut n ASP 74 Cb 0.15 -0.59 -0.02 0.00 -0.02 0.00 0.00 41.12 40.64 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 0.22 -1.09 0.06 -2.24 2.03 -0.58 -5.04 116.55 109.92 3dut n ASP 75 Ca 0.13 -1.60 -0.10 0.00 0.52 0.00 0.00 54.79 53.75 3dut n ASP 75 Cb 0.70 1.01 0.01 0.00 -0.72 0.00 0.00 41.12 42.12 3dut n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 3dut h MET 76 N 1.14 0.35 -0.54 -0.67 2.86 -1.68 -2.72 114.93 113.67 3dut h MET 76 Ca -0.59 -0.31 -0.03 0.00 -2.06 0.00 0.00 59.70 56.70 3dut h MET 76 Cb 1.24 0.08 -0.03 0.00 0.06 0.00 0.00 31.60 32.95 3dut h MET 76 CO -0.22 0.98 0.19 -1.35 1.06 0.00 0.00 176.91 177.58 3dut h PRO 77 N 0.22 0.78 -0.17 -0.22 0.11 -1.95 0.57 132.00 131.34 3dut h PRO 77 Ca -0.04 -0.12 -0.06 0.00 0.11 0.00 0.00 66.00 65.89 3dut h PRO 77 Cb 1.38 -0.14 -0.00 0.00 0.11 0.00 0.00 31.00 32.35 3dut h PRO 77 CO 0.13 0.66 -0.12 -0.91 -0.21 0.00 0.00 178.00 177.56 3dut h ASN 78 N 0.77 0.40 -0.51 -2.05 -0.26 -1.96 -1.94 115.58 110.03 3dut h ASN 78 Ca 0.18 -0.44 0.07 0.00 -0.56 0.00 0.00 56.30 55.55 3dut h ASN 78 Cb 0.18 -0.11 -0.03 0.00 -1.06 0.00 0.00 38.32 37.30 3dut h ASN 78 CO -0.01 0.75 0.34 0.00 -1.06 0.00 0.00 177.43 177.45 3dut h ALA 79 N 0.66 1.94 -0.37 -0.83 0.00 -1.31 -2.15 119.26 117.20 3dut h ALA 79 Ca 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.93 3dut h ALA 79 Cb 0.62 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.31 3dut h ALA 79 CO 0.03 -0.03 0.00 1.28 0.00 0.00 0.00 179.25 180.53 3dut n LEU 80 N -4.47 3.29 -0.20 0.00 4.77 0.18 -4.65 117.00 115.91 3dut n LEU 80 Ca 0.07 -1.41 -0.03 0.00 -0.03 0.00 0.00 56.01 54.61 3dut n LEU 80 Cb 0.27 -0.24 0.07 0.00 -2.33 0.00 0.00 43.42 41.19 3dut n LEU 80 CO 0.34 0.71 1.07 -1.28 -1.33 0.00 0.00 177.39 176.90 3dut h SER 81 N 4.26 0.50 -0.62 -1.43 0.87 -0.65 0.16 113.55 116.64 3dut h SER 81 Ca 0.00 0.02 -0.06 0.00 -1.23 0.00 0.00 61.79 60.53 3dut h SER 81 Cb 0.94 -0.08 -0.03 0.00 -0.44 0.00 0.00 62.40 62.80 3dut h SER 81 CO 0.00 0.33 0.17 0.00 -0.53 0.00 0.00 176.83 176.80 3dut h ALA 82 N 1.30 0.82 -0.32 6.23 0.00 -1.82 -0.94 119.26 124.53 3dut h ALA 82 Ca 0.26 -0.22 -0.13 0.00 0.00 0.00 0.00 54.91 54.82 3dut h ALA 82 Cb 0.13 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 3dut h ALA 82 CO -0.15 0.51 -0.32 1.25 0.00 0.00 0.00 179.25 180.54 3dut h LEU 83 N 0.90 0.71 -0.73 0.00 5.85 -1.68 -1.23 115.31 119.14 3dut h LEU 83 Ca 0.20 -0.29 -0.09 0.00 0.84 0.00 0.00 57.88 58.54 3dut h LEU 83 Cb 0.33 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 41.14 3dut h LEU 83 CO -0.00 0.98 -0.01 0.77 -0.34 0.00 0.00 178.44 179.83 3dut h SER 84 N 0.58 0.94 -0.27 1.25 4.64 -0.49 -0.74 113.55 119.47 3dut h SER 84 Ca 0.07 -0.26 0.04 0.00 -0.47 0.00 0.00 61.79 61.17 3dut h SER 84 Cb 0.82 -0.25 -0.04 0.00 -0.31 0.00 0.00 62.40 62.63 3dut h SER 84 CO 0.07 1.00 0.04 0.44 -0.87 0.00 0.00 176.83 177.51 3dut h ASP 85 N 0.89 -0.01 -0.43 4.97 3.32 -0.97 -1.18 116.42 123.00 3dut h ASP 85 Ca 0.16 0.05 -0.00 0.00 0.02 0.00 0.00 57.03 57.25 3dut h ASP 85 Cb 0.53 0.07 -0.02 0.00 0.22 0.00 0.00 39.33 40.13 3dut h ASP 85 CO 0.03 0.03 0.26 0.25 -1.72 0.00 0.00 179.24 178.08 3dut h LEU 86 N 0.14 0.52 -0.63 1.55 5.85 -0.94 0.94 115.31 122.73 3dut h LEU 86 Ca 0.12 -0.06 -0.15 0.00 0.84 0.00 0.00 57.88 58.64 3dut h LEU 86 Cb 0.13 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.02 3dut h LEU 86 CO -0.17 0.42 -0.60 0.45 -0.34 0.00 0.00 178.44 178.20 3dut h HIS 87 N 0.57 0.38 -0.29 1.25 3.86 -1.07 -1.66 115.15 118.19 3dut h HIS 87 Ca 0.15 -0.14 -0.19 0.00 -1.16 0.00 0.00 60.37 59.03 3dut h HIS 87 Cb -0.00 -0.07 0.00 0.00 1.06 0.00 0.00 27.41 28.40 3dut h HIS 87 CO -0.03 0.82 -0.55 0.00 0.86 0.00 0.00 177.93 179.02 3dut h ALA 88 N 1.15 0.46 0.00 2.45 0.00 -0.89 0.57 119.26 123.00 3dut h ALA 88 Ca -0.00 -0.52 -0.32 0.00 0.00 0.00 0.00 54.91 54.07 3dut h ALA 88 Cb 1.11 -0.08 -0.06 0.00 0.00 0.00 0.00 17.79 18.76 3dut h ALA 88 CO 0.10 0.68 -2.23 0.72 0.00 0.00 0.00 179.25 178.52 3dut n HIS 89 N -4.01 0.17 0.01 0.00 8.25 0.30 -4.53 115.22 115.42 3dut n HIS 89 Ca -0.04 0.06 -0.01 0.00 -0.26 0.00 0.00 57.72 57.47 3dut n HIS 89 Cb 0.63 -0.99 -0.00 0.00 1.12 0.00 0.00 29.99 30.75 3dut n HIS 89 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3dut n LYS 90 N -2.76 0.05 -0.00 -0.41 4.76 -0.68 -4.83 118.16 114.29 3dut n LYS 90 Ca -0.28 0.02 -0.12 0.00 -2.87 0.00 0.00 58.31 55.07 3dut n LYS 90 Cb 1.09 -0.40 -0.06 0.00 -1.84 0.00 0.00 35.03 33.81 3dut n LYS 90 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 3dut h LEU 91 N -0.10 0.09 -1.22 -0.35 3.38 -1.52 -3.47 115.31 112.12 3dut h LEU 91 Ca 0.00 -0.12 -0.41 0.00 0.09 0.00 0.00 57.88 57.45 3dut h LEU 91 Cb 0.10 -0.02 0.09 0.00 0.09 0.00 0.00 40.66 40.92 3dut h LEU 91 CO 0.00 0.18 -0.75 0.54 0.09 0.00 0.00 178.44 178.51 3dut n ARG 92 N -4.97 -6.57 -2.44 1.13 1.74 0.20 -4.93 116.66 100.82 3dut n ARG 92 Ca -0.06 0.74 -0.42 0.00 -0.77 0.00 0.00 57.85 57.35 3dut n ARG 92 Cb 0.09 -5.67 -0.03 0.00 -1.02 0.00 0.00 32.46 25.83 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 -3.39 3.92 0.30 1.55 1.01 -1.26 -4.96 120.40 117.57 3dut s VAL 93 Ca 0.37 1.48 -0.30 0.00 0.00 0.00 0.00 61.98 63.53 3dut s VAL 93 Cb -0.17 -3.95 -0.12 0.00 0.00 0.00 0.00 36.38 32.14 3dut s VAL 93 CO 0.77 0.17 1.59 -0.67 0.00 0.00 0.00 175.10 176.96 3dut n ASP 94 N 3.29 3.85 0.08 3.32 2.03 -1.26 -4.82 116.55 123.03 3dut n ASP 94 Ca 0.07 1.15 0.21 0.00 0.52 0.00 0.00 54.79 56.73 3dut n ASP 94 Cb 0.46 -1.59 0.71 0.00 -0.72 0.00 0.00 41.12 39.98 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 4.70 0.00 0.00 -0.67 0.11 -2.00 -1.66 132.00 132.48 3dut h PRO 95 Ca -0.47 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 65.61 3dut h PRO 95 Cb 1.23 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.33 3dut h PRO 95 CO 0.79 0.00 -0.15 -0.39 -0.21 0.00 0.00 178.00 178.04 3dut h VAL 96 N 0.00 0.94 0.00 3.15 -1.51 -2.04 -2.27 116.25 114.52 3dut h VAL 96 Ca 0.21 -0.53 0.00 0.00 -1.23 0.00 0.00 66.70 65.15 3dut h VAL 96 Cb 1.26 1.30 0.00 0.00 -2.13 0.00 0.00 31.29 31.72 3dut h VAL 96 CO -0.00 0.14 0.00 0.78 -1.23 0.00 0.00 177.57 177.26 3dut h ASN 97 N 0.00 0.00 0.12 4.19 4.21 -1.65 -2.27 115.58 120.18 3dut h ASN 97 Ca -0.00 0.00 -0.10 0.00 1.21 0.00 0.00 56.30 57.41 3dut h ASN 97 Cb 0.29 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.48 3dut h ASN 97 CO 0.02 0.00 -0.34 -0.26 -1.29 0.00 0.00 177.43 175.56 3dut h PHE 98 N 0.00 0.36 -0.60 1.19 0.04 -1.59 -1.17 116.94 115.18 3dut h PHE 98 Ca 0.00 -0.09 -0.06 0.00 2.80 0.00 0.00 57.97 60.62 3dut h PHE 98 Cb 0.44 -0.08 -0.03 0.00 2.20 0.00 0.00 35.95 38.47 3dut h PHE 98 CO 0.00 0.62 0.12 0.87 -0.60 0.00 0.00 178.31 179.32 3dut h LYS 99 N 0.27 0.95 -0.15 1.51 1.57 -1.55 -0.91 116.57 118.26 3dut h LYS 99 Ca 0.03 -0.22 -0.07 0.00 -1.87 0.00 0.00 60.65 58.53 3dut h LYS 99 Cb 0.73 -0.13 -0.00 0.00 0.08 0.00 0.00 32.23 32.91 3dut h LYS 99 CO 0.06 0.86 -0.16 -0.07 -0.57 0.00 0.00 179.45 179.56 3dut h LEU 100 N 0.90 0.41 -0.88 2.94 3.38 -1.45 -1.41 115.31 119.20 3dut h LEU 100 Ca 0.19 -0.49 -0.10 0.00 0.09 0.00 0.00 57.88 57.57 3dut h LEU 100 Cb 0.36 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.99 3dut h LEU 100 CO 0.01 0.81 -0.24 0.25 0.09 0.00 0.00 178.44 179.36 3dut h LEU 101 N 0.01 0.56 -0.46 1.67 5.85 -1.13 -2.20 115.31 119.61 3dut h LEU 101 Ca 0.02 -0.19 -0.09 0.00 0.84 0.00 0.00 57.88 58.46 3dut h LEU 101 Cb 0.70 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.57 3dut h LEU 101 CO 0.04 0.79 -0.06 0.28 -0.34 0.00 0.00 178.44 179.15 3dut h SER 102 N 0.49 0.84 -0.20 1.25 0.02 -1.05 0.95 113.55 115.85 3dut h SER 102 Ca 0.07 -0.34 0.04 0.00 -0.84 0.00 0.00 61.79 60.73 3dut h SER 102 Cb 0.67 -0.23 -0.04 0.00 0.14 0.00 0.00 62.40 62.94 3dut h SER 102 CO 0.05 0.98 -0.08 -0.74 -1.14 0.00 0.00 176.83 175.90 3dut h HIS 103 N 0.68 -0.17 -0.20 3.45 -0.00 -1.11 0.09 115.15 117.88 3dut h HIS 103 Ca 0.12 0.02 -0.04 0.00 -0.00 0.00 0.00 60.37 60.47 3dut h HIS 103 Cb 0.58 0.11 -0.01 0.00 -0.00 0.00 0.00 27.41 28.09 3dut h HIS 103 CO 0.04 -0.12 -0.06 0.00 -0.00 0.00 0.00 177.93 177.79 3dut h LEU 105 N 0.30 0.23 -0.73 0.00 3.38 -0.46 -1.37 115.31 116.67 3dut h LEU 105 Ca 0.07 -0.24 0.10 0.00 0.09 0.00 0.00 57.88 57.90 3dut h LEU 105 Cb 0.31 -0.06 -0.07 0.00 0.09 0.00 0.00 40.66 40.93 3dut h LEU 105 CO 0.01 0.41 0.36 -0.07 0.09 0.00 0.00 178.44 179.24 3dut h LEU 106 N 0.04 0.47 -0.38 1.67 3.38 -0.69 -0.86 115.31 118.94 3dut h LEU 106 Ca 0.05 0.06 -0.03 0.00 0.09 0.00 0.00 57.88 58.05 3dut h LEU 106 Cb 0.27 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 40.98 3dut h LEU 106 CO 0.00 0.27 0.14 0.58 0.09 0.00 0.00 178.44 179.51 3dut h VAL 107 N 0.61 1.20 -0.31 1.22 2.07 -0.67 0.49 116.25 120.86 3dut h VAL 107 Ca 0.36 -0.65 0.03 0.00 0.82 0.00 0.00 66.70 67.26 3dut h VAL 107 Cb 0.39 0.91 -0.03 0.00 -1.52 0.00 0.00 31.29 31.03 3dut h VAL 107 CO -0.27 0.23 0.13 0.74 0.02 0.00 0.00 177.57 178.42 3dut h THR 108 N 0.47 0.96 -0.55 2.57 2.02 -0.88 -0.90 112.91 116.60 3dut h THR 108 Ca 0.13 -0.10 -0.01 0.00 0.77 0.00 0.00 66.41 67.20 3dut h THR 108 Cb 0.22 0.65 -0.03 0.00 -1.74 0.00 0.00 68.15 67.25 3dut h THR 108 CO -0.01 0.05 0.30 -0.07 0.37 0.00 0.00 175.52 176.16 3dut h LEU 109 N 0.28 0.69 -0.54 2.58 3.38 -0.90 -1.72 115.31 119.07 3dut h LEU 109 Ca 0.13 -0.10 0.05 0.00 0.09 0.00 0.00 57.88 58.06 3dut h LEU 109 Cb 0.07 -0.17 -0.05 0.00 0.09 0.00 0.00 40.66 40.60 3dut h LEU 109 CO -0.11 0.58 0.27 0.00 0.09 0.00 0.00 178.44 179.27 3dut h ALA 110 N 1.13 0.70 0.00 1.53 0.00 -0.64 0.21 119.26 122.20 3dut h ALA 110 Ca 0.19 0.03 -0.03 0.00 0.00 0.00 0.00 54.91 55.10 3dut h ALA 110 Cb 0.05 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 3dut h ALA 110 CO -0.03 -0.09 -0.13 0.00 0.00 0.00 0.00 179.25 179.00 3dut h ALA 111 N 1.31 1.10 0.00 0.00 0.00 -0.90 -3.32 119.26 117.46 3dut h ALA 111 Ca 0.25 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.04 3dut h ALA 111 Cb 0.18 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.95 3dut h ALA 111 CO -0.18 0.16 -1.43 0.72 0.00 0.00 0.00 179.25 178.53 3dut n HIS 112 N -3.40 0.00 -3.05 0.00 -0.00 -0.67 -4.73 115.22 103.38 3dut n HIS 112 Ca -0.01 0.00 -0.25 0.00 -0.00 0.00 0.00 57.72 57.46 3dut n HIS 112 Cb 0.32 -0.22 -0.04 0.00 -0.00 0.00 0.00 29.99 30.05 3dut n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 3dut n LEU 113 N -1.82 3.62 -0.19 2.41 4.77 0.70 -4.93 117.00 121.55 3dut n LEU 113 Ca -0.02 -5.51 -0.01 0.00 -0.03 0.00 0.00 56.01 50.44 3dut n LEU 113 Cb 0.25 -0.30 0.09 0.00 -2.33 0.00 0.00 43.42 41.13 3dut n LEU 113 CO 0.20 2.31 0.97 1.55 -1.33 0.00 0.00 177.39 181.09 3dut h PRO 114 N 3.14 0.36 -0.61 3.23 0.13 -1.80 -0.80 132.00 135.66 3dut h PRO 114 Ca 0.13 -0.02 -0.06 0.00 -0.87 0.00 0.00 66.00 65.18 3dut h PRO 114 Cb 0.62 -0.08 -0.02 0.00 0.13 0.00 0.00 31.00 31.64 3dut h PRO 114 CO 0.75 0.24 0.15 0.00 -0.23 0.00 0.00 178.00 178.91 3dut h ALA 115 N 1.39 0.80 0.00 -0.56 0.00 -1.94 -3.29 119.26 115.66 3dut h ALA 115 Ca 0.28 -0.23 -0.14 0.00 0.00 0.00 0.00 54.91 54.82 3dut h ALA 115 Cb 0.34 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 3dut h ALA 115 CO -0.29 0.50 -0.75 0.93 0.00 0.00 0.00 179.25 179.64 3dut h GLU 116 N 0.88 0.00 -3.14 0.00 3.07 -1.87 -3.40 114.58 110.12 3dut h GLU 116 Ca 0.19 0.00 -0.71 0.00 -0.50 0.00 0.00 59.36 58.34 3dut h GLU 116 Cb 0.34 0.00 -0.05 0.00 -0.84 0.00 0.00 28.75 28.20 3dut h GLU 116 CO 0.00 0.60 3.06 0.34 -1.40 0.00 0.00 179.01 181.61 3dut n PHE 117 N -3.21 2.74 -1.45 4.33 7.35 -0.34 -4.74 117.46 122.13 3dut n PHE 117 Ca -0.00 -2.95 -0.30 0.00 -0.76 0.00 0.00 57.45 53.44 3dut n PHE 117 Cb 0.80 -2.24 0.21 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 1.13 1.80 0.18 -2.13 -4.23 -1.26 -4.74 115.64 106.39 3dut s THR 118 Ca 0.57 0.00 -0.11 0.00 -1.18 0.00 0.00 61.69 60.96 3dut s THR 118 Cb 0.16 -2.71 0.10 0.00 1.34 0.00 0.00 72.50 71.39 3dut s THR 118 CO -0.07 0.00 1.78 -0.65 -0.54 0.00 0.00 174.62 175.15 3dut h PRO 119 N -2.11 0.91 -0.86 3.99 0.11 -1.99 -1.45 132.00 130.60 3dut h PRO 119 Ca -0.45 -0.12 0.00 0.00 0.11 0.00 0.00 66.00 65.54 3dut h PRO 119 Cb 1.28 -0.17 -0.04 0.00 0.11 0.00 0.00 31.00 32.17 3dut h PRO 119 CO 0.39 0.71 0.56 0.00 -0.21 0.00 0.00 178.00 179.45 3dut h ALA 120 N 1.15 1.09 -0.28 -0.75 0.00 -1.96 -1.28 119.26 117.23 3dut h ALA 120 Ca 0.22 -0.07 -0.19 0.00 0.00 0.00 0.00 54.91 54.87 3dut h ALA 120 Cb 0.09 -0.35 0.00 0.00 0.00 0.00 0.00 17.79 17.53 3dut h ALA 120 CO -0.03 0.51 -0.56 0.28 0.00 0.00 0.00 179.25 179.45 3dut h VAL 121 N 1.17 1.27 -0.07 0.00 2.07 -1.82 -1.81 116.25 117.07 3dut h VAL 121 Ca 0.31 -1.74 0.04 0.00 0.82 0.00 0.00 66.70 66.13 3dut h VAL 121 Cb -0.11 1.65 -0.04 0.00 -1.52 0.00 0.00 31.29 31.26 3dut h VAL 121 CO -0.07 0.57 -0.19 -0.74 0.02 0.00 0.00 177.57 177.16 3dut h HIS 122 N 0.67 -0.50 -0.36 1.57 6.17 -1.12 0.11 115.15 121.69 3dut h HIS 122 Ca 0.01 0.02 0.07 0.00 0.71 0.00 0.00 60.37 61.18 3dut h HIS 122 Cb 1.17 0.23 -0.06 0.00 2.52 0.00 0.00 27.41 31.27 3dut h HIS 122 CO 0.07 -0.27 -0.02 0.00 0.71 0.00 0.00 177.93 178.42 3dut h ALA 123 N 0.69 0.30 -0.62 5.26 0.00 -1.07 -0.67 119.26 123.16 3dut h ALA 123 Ca 0.08 0.11 -0.08 0.00 0.00 0.00 0.00 54.91 55.02 3dut h ALA 123 Cb 0.38 0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.35 3dut h ALA 123 CO -0.23 -0.42 0.08 0.77 0.00 0.00 0.00 179.25 179.46 3dut h SER 124 N 0.07 0.97 -0.57 0.00 0.02 -0.95 -1.84 113.55 111.26 3dut h SER 124 Ca 0.17 -0.23 -0.10 0.00 -0.84 0.00 0.00 61.79 60.79 3dut h SER 124 Cb 0.25 -0.26 -0.02 0.00 0.14 0.00 0.00 62.40 62.51 3dut h SER 124 CO -0.31 0.98 -0.04 -0.07 -1.14 0.00 0.00 176.83 176.25 3dut h LEU 125 N 0.95 1.02 -0.88 5.07 3.38 -0.61 0.85 115.31 125.09 3dut h LEU 125 Ca 0.19 -0.32 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 3dut h LEU 125 Cb 0.44 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.87 3dut h LEU 125 CO 0.01 1.10 0.51 -0.78 0.09 0.00 0.00 178.44 179.37 3dut h ASP 126 N 0.92 1.08 -0.37 -0.43 3.58 -0.89 0.00 116.42 120.32 3dut h ASP 126 Ca 0.16 -0.08 -0.05 0.00 0.42 0.00 0.00 57.03 57.47 3dut h ASP 126 Cb 0.60 -0.27 -0.01 0.00 1.72 0.00 0.00 39.33 41.36 3dut h ASP 126 CO 0.04 0.85 0.02 0.11 -2.88 0.00 0.00 179.24 177.38 3dut h LYS 127 N 1.22 0.63 0.24 0.28 1.57 -1.07 -1.38 116.57 118.06 3dut h LYS 127 Ca 0.31 -0.19 -0.00 0.00 -1.87 0.00 0.00 60.65 58.90 3dut h LYS 127 Cb -0.01 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.23 3dut h LYS 127 CO -0.05 0.73 -0.17 0.35 -0.57 0.00 0.00 179.45 179.73 3dut h PHE 128 N 0.46 -0.46 -0.90 -1.35 3.57 -0.47 -0.21 116.94 117.58 3dut h PHE 128 Ca 0.11 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.59 3dut h PHE 128 Cb 0.43 0.17 -0.04 0.00 2.79 0.00 0.00 35.95 39.29 3dut h PHE 128 CO 0.03 -0.27 0.53 -0.07 -2.23 0.00 0.00 178.31 176.30 3dut h LEU 129 N -0.42 1.10 -1.24 0.59 3.38 -1.00 0.14 115.31 117.86 3dut h LEU 129 Ca -0.02 -0.08 0.05 0.00 0.09 0.00 0.00 57.88 57.92 3dut h LEU 129 Cb 0.36 -0.28 -0.05 0.00 0.09 0.00 0.00 40.66 40.79 3dut h LEU 129 CO -0.00 0.85 0.54 0.00 0.09 0.00 0.00 178.44 179.92 3dut h ALA 130 N 1.29 1.54 -0.33 1.53 0.00 -0.94 0.94 119.26 123.29 3dut h ALA 130 Ca 0.32 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 55.13 3dut h ALA 130 Cb -0.02 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.49 3dut h ALA 130 CO -0.06 0.36 -0.05 1.03 0.00 0.00 0.00 179.25 180.53 3dut h SER 131 N 0.96 0.61 -0.39 0.00 0.87 0.32 0.11 113.55 116.04 3dut h SER 131 Ca 0.34 -0.35 0.03 0.00 -1.23 0.00 0.00 61.79 60.58 3dut h SER 131 Cb 0.12 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 61.88 3dut h SER 131 CO -0.11 0.82 0.21 0.58 -0.53 0.00 0.00 176.83 177.79 3dut h VAL 132 N 0.40 1.00 -0.60 2.23 2.07 -0.43 -1.28 116.25 119.64 3dut h VAL 132 Ca 0.09 -0.14 -0.02 0.00 0.82 0.00 0.00 66.70 67.44 3dut h VAL 132 Cb 0.53 0.54 -0.03 0.00 -1.52 0.00 0.00 31.29 30.81 3dut h VAL 132 CO 0.03 0.08 0.29 0.28 0.02 0.00 0.00 177.57 178.27 3dut h SER 133 N 0.42 0.78 0.02 0.57 0.02 -0.58 0.56 113.55 115.34 3dut h SER 133 Ca 0.16 -0.13 0.01 0.00 -0.84 0.00 0.00 61.79 60.99 3dut h SER 133 Cb 0.05 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.39 3dut h SER 133 CO -0.10 0.69 -0.05 0.74 -1.14 0.00 0.00 176.83 176.97 3dut h THR 134 N 0.82 0.88 -0.93 -2.27 2.02 -0.37 -1.30 112.91 111.75 3dut h THR 134 Ca 0.21 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.43 3dut h THR 134 Cb 0.11 0.88 -0.05 0.00 -1.74 0.00 0.00 68.15 67.35 3dut h THR 134 CO -0.03 0.00 0.61 0.58 0.37 0.00 0.00 175.52 177.05 3dut h VAL 135 N -0.09 1.14 0.00 3.16 2.07 -0.92 -0.77 116.25 120.84 3dut h VAL 135 Ca 0.01 -0.39 0.00 0.00 0.82 0.00 0.00 66.70 67.14 3dut h VAL 135 Cb 0.11 -0.10 0.00 0.00 -1.52 0.00 0.00 31.29 29.78 3dut h VAL 135 CO -0.04 0.21 0.00 -0.07 0.02 0.00 0.00 177.57 177.69 3dut h LEU 136 N 1.15 0.00 -2.13 2.57 3.38 -0.26 -2.64 115.31 117.37 3dut h LEU 136 Ca 0.37 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.34 3dut h LEU 136 Cb 0.05 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.80 3dut h LEU 136 CO -0.12 0.00 0.00 0.35 0.09 0.00 0.00 178.44 178.76 3dut n THR 137 N -3.02 0.44 0.27 0.22 -2.24 -0.55 -4.45 114.28 104.96 3dut n THR 137 Ca 0.01 -0.72 0.16 0.00 -2.27 0.00 0.00 64.05 61.23 3dut n THR 137 Cb 0.33 0.94 0.74 0.00 -2.10 0.00 0.00 70.33 70.24 3dut n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 3dut h SER 138 N 2.72 0.00 -0.49 3.42 4.64 -0.77 -2.66 113.55 120.41 3dut h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3dut h SER 138 Cb 0.69 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.78 3dut h SER 138 CO 0.00 0.07 0.00 0.29 -0.87 0.00 0.00 176.83 176.32 3dut n LYS 139 N -3.28 2.91 0.04 4.77 5.02 -1.26 -4.63 118.16 121.73 3dut n LYS 139 Ca -0.01 -2.37 0.03 0.00 -2.02 0.00 0.00 58.31 53.95 3dut n LYS 139 Cb 0.28 -1.46 0.42 0.00 -0.02 0.00 0.00 35.03 34.25 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 2.92 0.44 0.00 2.13 0.99 -1.79 -3.46 116.97 118.20 3dut h TYR 140 Ca 0.00 -0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.72 3dut h TYR 140 Cb 0.92 -0.14 0.00 0.00 1.00 0.00 0.00 36.73 38.51 3dut h TYR 140 CO 0.38 0.34 0.00 2.89 -0.00 0.00 0.00 178.16 181.77