#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pqn n TYR 3 N 0.00 0.10 -0.88 1.43 4.01 -1.26 -5.12 117.16 115.45 1pqn n TYR 3 Ca 0.00 -0.71 -0.31 0.00 -0.16 0.00 0.00 57.90 56.72 1pqn n TYR 3 Cb 0.00 -0.05 0.14 0.00 -0.31 0.00 0.00 39.34 39.13 1pqn n TYR 3 CO 0.00 0.00 0.00 -1.64 -0.46 0.00 0.00 176.86 174.76 1pqn s MET 4 N -0.42 1.38 -0.56 -0.72 -1.94 -1.26 -4.79 119.30 110.99 1pqn s MET 4 Ca 0.29 1.47 -0.32 0.00 -1.71 0.00 0.00 55.69 55.41 1pqn s MET 4 Cb 0.34 -1.78 -0.13 0.00 2.01 0.00 0.00 34.83 35.27 1pqn s MET 4 CO -0.13 -2.35 2.37 1.28 -0.01 0.00 0.00 175.02 176.18 1pqn n LEU 5 N -3.98 1.63 -4.74 -0.03 7.99 -1.26 -4.88 117.00 111.74 1pqn n LEU 5 Ca 0.11 0.13 -0.39 0.00 -0.01 0.00 0.00 56.01 55.86 1pqn n LEU 5 Cb 0.52 -1.24 0.04 0.00 -0.11 0.00 0.00 43.42 42.63 1pqn n LEU 5 CO 0.50 -0.94 0.99 -2.65 -1.51 0.00 0.00 177.39 173.77 1pqn n PRO 6 N 8.44 1.83 -2.74 3.23 -0.02 -1.26 -4.66 135.00 139.82 1pqn n PRO 6 Ca 0.47 0.66 -0.14 0.00 -2.02 0.00 0.00 63.50 62.48 1pqn n PRO 6 Cb 0.24 -2.57 -0.00 0.00 -0.02 0.00 0.00 33.50 31.16 1pqn n PRO 6 CO 0.00 0.00 0.00 -2.39 1.98 0.00 0.00 175.50 175.09 1pqn n HIS 7 N -0.79 -1.00 -2.30 6.00 1.44 -1.26 -0.90 115.22 116.41 1pqn n HIS 7 Ca 0.09 -1.23 -0.13 0.00 -2.01 0.00 0.00 57.72 54.44 1pqn n HIS 7 Cb 0.43 -0.24 0.07 0.00 0.12 0.00 0.00 29.99 30.38 1pqn n HIS 7 CO 0.00 0.00 0.00 1.28 -2.81 0.00 0.00 176.34 174.81 1pqn n LEU 8 N 0.00 0.00 0.00 2.39 7.99 0.13 -4.66 117.00 122.85 1pqn n LEU 8 Ca -0.01 -1.09 0.00 0.00 -0.01 0.00 0.00 56.01 54.89 1pqn n LEU 8 Cb 0.33 -0.38 0.00 0.00 -0.11 0.00 0.00 43.42 43.26 1pqn n LEU 8 CO 0.19 -0.81 0.00 1.57 -1.51 0.00 0.00 177.39 176.84 1pqn n HIS 9 N -2.31 -0.72 -4.11 -1.77 -0.00 -1.26 -4.67 115.22 100.38 1pqn n HIS 9 Ca 0.09 0.00 -0.09 0.00 -0.00 0.00 0.00 57.72 57.72 1pqn n HIS 9 Cb 0.32 0.34 -0.10 0.00 -0.00 0.00 0.00 29.99 30.55 1pqn n HIS 9 CO 0.00 0.00 0.00 -0.80 -0.00 0.00 0.00 176.34 175.54 1pqn s ASN 10 N -3.23 0.33 0.42 0.26 -0.87 -1.26 -4.33 114.94 106.26 1pqn s ASN 10 Ca 0.00 -1.11 0.14 0.00 -1.57 0.00 0.00 52.86 50.32 1pqn s ASN 10 Cb 0.00 0.28 0.89 0.00 -0.02 0.00 0.00 41.25 42.41 1pqn s ASN 10 CO 0.00 -0.71 1.92 1.23 -2.57 0.00 0.00 177.10 176.97 1pqn h GLY 11 N 2.91 0.00 1.12 0.66 0.00 -1.97 -2.52 103.07 103.27 1pqn h GLY 11 Ca -0.34 0.00 0.03 0.00 0.00 0.00 0.00 47.33 47.01 1pqn h GLY 11 CO 0.60 0.00 0.53 1.49 0.00 0.00 0.00 176.54 179.16 1pqn h TRP 12 N 0.00 0.98 0.00 5.60 4.06 -1.99 0.03 115.95 124.63 1pqn h TRP 12 Ca -0.00 0.02 -0.20 0.00 2.06 0.00 0.00 58.89 60.77 1pqn h TRP 12 Cb 0.48 -0.33 -0.03 0.00 -1.00 0.00 0.00 29.16 28.28 1pqn h TRP 12 CO 0.00 0.58 -1.00 1.96 -3.56 0.00 0.00 178.44 176.42 1pqn h GLN 13 N 1.03 0.00 0.50 0.49 1.08 -1.89 -2.83 115.11 113.49 1pqn h GLN 13 Ca 0.32 0.00 -0.02 0.00 -1.45 0.00 0.00 58.65 57.49 1pqn h GLN 13 Cb -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.43 1pqn h GLN 13 CO -0.09 0.89 -0.24 0.28 -0.95 0.00 0.00 178.83 178.72 1pqn h VAL 14 N 0.00 0.00 -0.72 -0.54 2.07 -0.94 0.39 116.25 116.50 1pqn h VAL 14 Ca -0.03 -0.41 0.04 0.00 0.82 0.00 0.00 66.70 67.11 1pqn h VAL 14 Cb 1.74 0.00 -0.04 0.00 -1.52 0.00 0.00 31.29 31.47 1pqn h VAL 14 CO 0.12 0.00 0.47 0.44 0.02 0.00 0.00 177.57 178.62 1pqn h ASP 15 N -1.09 0.75 1.12 0.57 3.32 -1.18 -1.18 116.42 118.73 1pqn h ASP 15 Ca -0.07 -0.01 -0.13 0.00 0.02 0.00 0.00 57.03 56.85 1pqn h ASP 15 Cb 0.52 -0.17 -0.02 0.00 0.22 0.00 0.00 39.33 39.88 1pqn h ASP 15 CO 0.11 0.51 -0.60 -0.61 -1.72 0.00 0.00 179.24 176.94 1pqn h GLN 16 N 0.87 0.00 -0.59 3.56 -0.00 -1.55 -3.26 115.11 114.14 1pqn h GLN 16 Ca 0.29 0.00 -0.02 0.00 -0.00 0.00 0.00 58.65 58.92 1pqn h GLN 16 Cb 0.07 0.00 -0.03 0.00 0.00 0.00 0.00 27.48 27.52 1pqn h GLN 16 CO -0.08 0.60 0.30 0.00 0.00 0.00 0.00 178.83 179.64 1pqn h ALA 17 N 1.40 0.77 -0.22 3.38 0.00 0.11 0.85 119.26 125.55 1pqn h ALA 17 Ca -0.01 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 54.79 1pqn h ALA 17 Cb 1.32 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.86 1pqn h ALA 17 CO 0.08 0.32 0.12 0.82 0.00 0.00 0.00 179.25 180.58 1pqn h ILE 18 N 0.81 1.02 0.00 0.00 5.03 -1.54 -2.51 117.51 120.31 1pqn h ILE 18 Ca 0.21 -0.09 -0.10 0.00 -0.12 0.00 0.00 64.86 64.76 1pqn h ILE 18 Cb 0.10 0.74 -0.01 0.00 -3.03 0.00 0.00 36.82 34.62 1pqn h ILE 18 CO -0.03 0.05 -0.48 -0.07 -0.68 0.00 0.00 178.15 176.94 1pqn h LEU 19 N 0.25 0.00 -2.91 1.44 3.38 -1.60 -3.21 115.31 112.66 1pqn h LEU 19 Ca 0.09 0.00 -0.22 0.00 0.09 0.00 0.00 57.88 57.83 1pqn h LEU 19 Cb 0.00 0.00 -0.13 0.00 0.09 0.00 0.00 40.66 40.62 1pqn h LEU 19 CO -0.05 0.48 0.28 -1.20 0.09 0.00 0.00 178.44 178.04 1pqn n SER 20 N -3.29 3.40 0.24 -0.43 7.64 0.29 -4.55 113.62 116.92 1pqn n SER 20 Ca 0.01 -2.77 -0.12 0.00 1.01 0.00 0.00 58.87 57.00 1pqn n SER 20 Cb 0.68 -0.66 -0.06 0.00 -1.01 0.00 0.00 64.21 63.16 1pqn n SER 20 CO 0.00 0.00 0.00 -0.33 -3.01 0.00 0.00 175.04 171.70 1pqn h GLU 21 N 0.76 -0.69 -3.52 1.43 5.08 -1.47 -3.46 114.58 112.70 1pqn h GLU 21 Ca 0.27 0.05 -0.34 0.00 -1.00 0.00 0.00 59.36 58.34 1pqn h GLU 21 Cb 1.85 0.16 -0.01 0.00 0.50 0.00 0.00 28.75 31.24 1pqn h GLU 21 CO 0.52 -0.46 -0.44 0.39 -1.00 0.00 0.00 179.01 178.01 1pqn n GLU 22 N -4.33 -2.14 0.00 2.33 1.02 -1.26 -4.73 120.64 111.52 1pqn n GLU 22 Ca -0.09 0.81 0.00 0.00 -0.02 0.00 0.00 57.16 57.86 1pqn n GLU 22 Cb 0.31 -5.46 0.00 0.00 -0.02 0.00 0.00 31.44 26.27 1pqn n GLU 22 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 1pqn n ASP 23 N -1.96 0.00 0.02 1.62 8.00 -1.26 -5.08 116.55 117.89 1pqn n ASP 23 Ca -0.19 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.31 1pqn n ASP 23 Cb 0.65 0.01 0.00 0.00 -0.02 0.00 0.00 41.12 41.76 1pqn n ASP 23 CO 0.00 0.00 0.00 -1.14 -0.39 0.00 0.00 177.20 175.67 1pqn n ARG 24 N -1.53 0.00 -4.78 -1.24 0.63 -0.11 -4.88 116.66 104.75 1pqn n ARG 24 Ca 0.00 0.00 -0.34 0.00 -0.92 0.00 0.00 57.85 56.59 1pqn n ARG 24 Cb 0.00 0.00 -0.07 0.00 0.45 0.00 0.00 32.46 32.84 1pqn n ARG 24 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 1pqn s VAL 25 N -1.28 1.00 -0.27 5.15 1.01 -0.99 -4.56 120.40 120.45 1pqn s VAL 25 Ca 0.00 -2.00 -0.24 0.00 0.00 0.00 0.00 61.98 59.74 1pqn s VAL 25 Cb 0.00 -2.02 0.08 0.00 0.00 0.00 0.00 36.38 34.44 1pqn s VAL 25 CO 0.00 0.00 0.75 0.54 0.00 0.00 0.00 175.10 176.39 1pqn s VAL 26 N -2.91 0.00 0.17 2.92 0.11 -0.83 -1.97 120.40 117.88 1pqn s VAL 26 Ca 0.01 0.00 0.11 0.00 -2.93 0.00 0.00 61.98 59.16 1pqn s VAL 26 Cb 0.00 -1.00 -0.04 0.00 -1.53 0.00 0.00 36.38 33.81 1pqn s VAL 26 CO 0.00 0.00 -0.22 -0.69 -3.33 0.00 0.00 175.10 170.86 1pqn s VAL 27 N 0.47 2.48 -0.07 2.04 1.01 -1.07 0.29 120.40 125.55 1pqn s VAL 27 Ca -0.01 -1.86 -0.03 0.00 0.00 0.00 0.00 61.98 60.08 1pqn s VAL 27 Cb -0.05 -2.17 0.04 0.00 0.00 0.00 0.00 36.38 34.20 1pqn s VAL 27 CO -0.01 -0.04 0.16 -0.63 0.00 0.00 0.00 175.10 174.58 1pqn s ILE 28 N -1.47 -0.06 -0.07 2.22 1.09 -0.62 -0.99 121.20 121.30 1pqn s ILE 28 Ca 0.19 0.19 0.02 0.00 -1.10 0.00 0.00 60.65 59.95 1pqn s ILE 28 Cb -0.09 -0.26 -0.02 0.00 -1.06 0.00 0.00 42.46 41.02 1pqn s ILE 28 CO 0.10 0.08 -0.13 -0.60 -0.10 0.00 0.00 174.94 174.28 1pqn s ARG 29 N 1.26 2.75 -0.11 2.79 3.52 -1.07 -1.44 118.95 126.64 1pqn s ARG 29 Ca -0.08 -0.67 0.00 0.00 -0.13 0.00 0.00 55.73 54.85 1pqn s ARG 29 Cb -0.11 -2.47 -0.02 0.00 -1.56 0.00 0.00 34.95 30.78 1pqn s ARG 29 CO -0.06 0.54 -0.12 -0.06 -0.81 0.00 0.00 175.30 174.78 1pqn s PHE 30 N -0.49 2.82 0.00 5.12 0.40 -0.47 0.23 117.98 125.59 1pqn s PHE 30 Ca 0.07 -0.43 0.00 0.00 -0.60 0.00 0.00 56.93 55.96 1pqn s PHE 30 Cb -0.12 -1.80 0.00 0.00 0.51 0.00 0.00 43.02 41.61 1pqn s PHE 30 CO 0.02 -0.05 0.00 0.41 0.70 0.00 0.00 175.22 176.29 1pqn n GLY 31 N 3.14 -0.04 3.52 4.36 0.00 -1.06 -2.58 105.19 112.53 1pqn n GLY 31 Ca -0.18 -0.18 -0.16 0.00 0.00 0.00 0.00 46.02 45.51 1pqn n GLY 31 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1pqn s HIS 32 N 0.00 -0.58 0.49 1.61 2.46 -1.26 -1.84 115.29 116.17 1pqn s HIS 32 Ca 0.00 0.93 0.14 0.00 0.47 0.00 0.00 55.06 56.59 1pqn s HIS 32 Cb 0.00 0.44 1.15 0.00 -0.13 0.00 0.00 32.58 34.03 1pqn s HIS 32 CO 0.00 -0.58 2.12 -0.44 -2.47 0.00 0.00 174.74 173.37 1pqn h ASP 33 N 2.79 0.12 0.42 9.88 3.32 -1.97 -1.21 116.42 129.77 1pqn h ASP 33 Ca -0.26 -0.00 -0.12 0.00 0.02 0.00 0.00 57.03 56.67 1pqn h ASP 33 Cb 1.16 -0.03 -0.01 0.00 0.22 0.00 0.00 39.33 40.67 1pqn h ASP 33 CO 0.37 0.10 -0.52 -0.25 -1.72 0.00 0.00 179.24 177.22 1pqn h TRP 34 N 0.15 0.14 -4.01 4.55 2.91 -2.00 -3.42 115.95 114.27 1pqn h TRP 34 Ca 0.04 -0.05 -0.55 0.00 1.13 0.00 0.00 58.89 59.47 1pqn h TRP 34 Cb 0.00 -0.03 0.13 0.00 -0.51 0.00 0.00 29.16 28.75 1pqn h TRP 34 CO 0.00 0.61 0.69 0.34 -1.03 0.00 0.00 178.44 179.05 1pqn s ASP 35 N -6.88 5.67 0.16 2.65 2.15 -0.46 -4.93 116.67 115.02 1pqn s ASP 35 Ca -0.03 2.91 -0.05 0.00 0.43 0.00 0.00 52.55 55.81 1pqn s ASP 35 Cb 0.13 -2.65 -0.00 0.00 -0.30 0.00 0.00 42.92 40.10 1pqn s ASP 35 CO 0.77 -1.31 1.40 1.55 -0.17 0.00 0.00 175.17 177.40 1pqn h PRO 36 N 2.06 0.54 -0.89 4.34 0.13 -1.86 -2.81 132.00 133.51 1pqn h PRO 36 Ca -0.51 -0.43 0.08 0.00 -0.87 0.00 0.00 66.00 64.28 1pqn h PRO 36 Cb 1.28 0.09 -0.06 0.00 0.13 0.00 0.00 31.00 32.43 1pqn h PRO 36 CO 0.60 1.06 0.57 1.15 -0.23 0.00 0.00 178.00 181.15 1pqn h THR 37 N 0.37 1.00 0.02 1.56 2.02 -1.84 0.62 112.91 116.66 1pqn h THR 37 Ca -0.03 -0.32 -0.20 0.00 0.77 0.00 0.00 66.41 66.63 1pqn h THR 37 Cb 1.32 -0.00 -0.02 0.00 -1.74 0.00 0.00 68.15 67.70 1pqn h THR 37 CO 0.13 0.17 -0.95 0.00 0.37 0.00 0.00 175.52 175.25 1pqn h MET 39 N 0.03 0.41 0.17 0.00 2.86 -0.93 -1.94 114.93 115.54 1pqn h MET 39 Ca -0.03 -0.46 -0.01 0.00 -2.06 0.00 0.00 59.70 57.14 1pqn h MET 39 Cb 1.64 0.14 0.00 0.00 0.06 0.00 0.00 31.60 33.44 1pqn h MET 39 CO 0.13 1.13 -0.08 0.87 1.06 0.00 0.00 176.91 180.02 1pqn h LYS 40 N 0.23 -0.22 -0.13 1.72 6.56 0.14 -0.47 116.57 124.39 1pqn h LYS 40 Ca -0.09 0.02 -0.00 0.00 -1.06 0.00 0.00 60.65 59.51 1pqn h LYS 40 Cb 1.62 0.05 -0.01 0.00 -0.57 0.00 0.00 32.23 33.32 1pqn h LYS 40 CO 0.17 0.13 0.06 1.98 -2.06 0.00 0.00 179.45 179.73 1pqn h MET 41 N -0.62 0.18 -0.22 3.15 4.05 -1.61 -2.82 114.93 117.04 1pqn h MET 41 Ca -0.02 -0.03 0.02 0.00 -0.28 0.00 0.00 59.70 59.39 1pqn h MET 41 Cb 0.46 -0.03 -0.02 0.00 -0.80 0.00 0.00 31.60 31.20 1pqn h MET 41 CO 0.04 0.24 0.09 -0.44 0.23 0.00 0.00 176.91 177.07 1pqn h ASP 42 N 0.08 0.12 -0.69 1.39 5.19 -1.41 0.44 116.42 121.54 1pqn h ASP 42 Ca 0.04 0.02 0.18 0.00 -0.62 0.00 0.00 57.03 56.65 1pqn h ASP 42 Cb 0.12 -0.00 -0.03 0.00 0.18 0.00 0.00 39.33 39.59 1pqn h ASP 42 CO -0.01 0.10 0.49 1.05 -3.12 0.00 0.00 179.24 177.75 1pqn h GLU 43 N 0.20 0.10 0.03 3.56 4.11 -1.00 0.85 114.58 122.44 1pqn h GLU 43 Ca 0.09 -0.01 -0.29 0.00 0.07 0.00 0.00 59.36 59.23 1pqn h GLU 43 Cb 0.05 -0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.24 1pqn h GLU 43 CO -0.08 0.07 -1.63 0.28 0.07 0.00 0.00 179.01 177.72 1pqn h VAL 44 N 0.11 0.97 -0.99 -1.06 2.07 -1.07 -3.35 116.25 112.93 1pqn h VAL 44 Ca 0.34 -2.77 0.23 0.00 0.82 0.00 0.00 66.70 65.32 1pqn h VAL 44 Cb 1.18 2.53 -0.09 0.00 -1.52 0.00 0.00 31.29 33.38 1pqn h VAL 44 CO -0.04 0.64 0.63 -0.07 0.02 0.00 0.00 177.57 178.76 1pqn h LEU 45 N 0.02 0.54 -0.62 2.57 3.38 0.24 0.34 115.31 121.78 1pqn h LEU 45 Ca -0.26 0.08 -0.15 0.00 0.09 0.00 0.00 57.88 57.64 1pqn h LEU 45 Cb 1.98 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 42.71 1pqn h LEU 45 CO 0.10 0.16 -0.57 0.22 0.09 0.00 0.00 178.44 178.44 1pqn h TYR 46 N 0.51 0.46 -0.31 1.13 5.03 -1.64 0.97 116.97 123.13 1pqn h TYR 46 Ca 0.56 -0.17 0.00 0.00 2.58 0.00 0.00 58.73 61.71 1pqn h TYR 46 Cb 1.24 -0.08 0.00 0.00 1.55 0.00 0.00 36.73 39.43 1pqn h TYR 46 CO -0.00 0.85 0.00 -1.13 -1.32 0.00 0.00 178.16 176.55 1pqn n SER 47 N -3.92 1.95 0.00 -2.11 3.41 0.99 -3.92 113.62 110.02 1pqn n SER 47 Ca -0.03 -1.90 0.00 0.00 -0.26 0.00 0.00 58.87 56.69 1pqn n SER 47 Cb 0.60 -0.20 0.00 0.00 -0.26 0.00 0.00 64.21 64.35 1pqn n SER 47 CO 0.00 0.00 0.00 2.30 -0.16 0.00 0.00 175.04 177.18 1pqn n ILE 48 N 0.54 0.00 0.04 -1.33 -6.64 -0.01 -4.84 119.36 107.12 1pqn n ILE 48 Ca 0.14 0.00 0.02 0.00 -1.77 0.00 0.00 62.75 61.14 1pqn n ILE 48 Cb 0.33 -0.25 0.36 0.00 -1.44 0.00 0.00 39.64 38.64 1pqn n ILE 48 CO 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 176.55 174.78 1pqn h ALA 49 N 0.00 1.50 -1.06 -1.28 0.00 0.80 -2.51 119.26 116.70 1pqn h ALA 49 Ca 0.00 -0.16 0.31 0.00 0.00 0.00 0.00 54.91 55.06 1pqn h ALA 49 Cb 0.24 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 17.85 1pqn h ALA 49 CO 0.00 0.37 0.84 1.49 0.00 0.00 0.00 179.25 181.95 1pqn h GLU 50 N 0.43 0.00 0.00 0.00 4.57 -1.69 1.08 114.58 118.97 1pqn h GLU 50 Ca 0.10 0.00 -0.10 0.00 -1.18 0.00 0.00 59.36 58.18 1pqn h GLU 50 Cb 0.24 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.82 1pqn h GLU 50 CO 0.00 0.00 -0.49 0.87 -1.18 0.00 0.00 179.01 178.22 1pqn h LYS 51 N 0.00 0.00 0.00 1.92 1.57 -1.79 -3.24 116.57 115.03 1pqn h LYS 51 Ca 0.50 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 59.24 1pqn h LYS 51 Cb 2.18 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 34.40 1pqn h LYS 51 CO -0.01 0.49 -0.50 1.33 -0.57 0.00 0.00 179.45 180.19 1pqn n VAL 52 N -3.93 1.18 -0.31 0.50 0.24 0.29 -4.83 118.33 111.46 1pqn n VAL 52 Ca -0.01 -1.84 0.17 0.00 -2.04 0.00 0.00 64.34 60.62 1pqn n VAL 52 Cb 0.51 0.20 0.42 0.00 -1.47 0.00 0.00 33.84 33.50 1pqn n VAL 52 CO 0.00 0.00 0.00 0.50 -2.14 0.00 0.00 176.83 175.19 1pqn h LYS 53 N 0.55 0.55 -1.39 7.34 3.64 0.72 0.77 116.57 128.75 1pqn h LYS 53 Ca -0.05 -0.03 -0.56 0.00 -1.27 0.00 0.00 60.65 58.73 1pqn h LYS 53 Cb 1.29 -0.12 -0.23 0.00 -0.41 0.00 0.00 32.23 32.76 1pqn h LYS 53 CO 0.02 0.37 0.70 0.09 -2.27 0.00 0.00 179.45 178.36 1pqn n ASN 54 N -4.64 7.17 0.00 4.20 4.13 -1.26 -4.22 115.26 120.64 1pqn n ASN 54 Ca 0.22 -3.50 0.00 0.00 1.68 0.00 0.00 54.58 52.98 1pqn n ASN 54 Cb 0.67 -1.04 0.00 0.00 -1.54 0.00 0.00 39.78 37.87 1pqn n ASN 54 CO 0.00 0.00 0.00 0.49 0.28 0.00 0.00 177.26 178.03 1pqn n PHE 55 N -0.28 -1.08 -3.35 3.10 3.72 0.10 -4.98 117.46 114.67 1pqn n PHE 55 Ca 0.50 0.00 -0.19 0.00 -0.05 0.00 0.00 57.45 57.71 1pqn n PHE 55 Cb 0.57 0.31 -0.01 0.00 -0.94 0.00 0.00 39.48 39.41 1pqn n PHE 55 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1pqn s ALA 56 N -1.62 4.25 -0.39 4.37 0.00 -0.22 -0.93 121.76 127.21 1pqn s ALA 56 Ca 0.00 -1.70 0.03 0.00 0.00 0.00 0.00 51.96 50.29 1pqn s ALA 56 Cb 0.00 -1.39 0.16 0.00 0.00 0.00 0.00 23.12 21.89 1pqn s ALA 56 CO 0.00 -0.19 0.38 0.54 0.00 0.00 0.00 175.76 176.50 1pqn s VAL 57 N -2.35 -0.18 0.55 0.00 0.11 -0.83 -4.79 120.40 112.90 1pqn s VAL 57 Ca 0.50 -1.50 -0.15 0.00 -2.93 0.00 0.00 61.98 57.90 1pqn s VAL 57 Cb -0.07 -0.80 -0.07 0.00 -1.53 0.00 0.00 36.38 33.91 1pqn s VAL 57 CO 0.30 -0.74 1.00 -0.51 -3.33 0.00 0.00 175.10 171.82 1pqn s ILE 58 N 0.98 4.60 -0.29 7.04 -1.16 -1.26 -2.59 121.20 128.50 1pqn s ILE 58 Ca 0.22 1.10 -0.13 0.00 -0.51 0.00 0.00 60.65 61.32 1pqn s ILE 58 Cb -0.10 -3.77 0.13 0.00 0.61 0.00 0.00 42.46 39.33 1pqn s ILE 58 CO -0.06 -0.84 0.80 -0.31 -2.81 0.00 0.00 174.94 171.71 1pqn s TYR 59 N -2.81 -1.00 1.20 3.50 2.02 -0.16 -4.79 117.35 115.32 1pqn s TYR 59 Ca 0.57 1.81 -0.20 0.00 -0.37 0.00 0.00 57.07 58.89 1pqn s TYR 59 Cb -0.10 0.60 0.30 0.00 -0.40 0.00 0.00 41.96 42.35 1pqn s TYR 59 CO 0.39 -0.49 1.07 1.28 -1.57 0.00 0.00 175.55 176.22 1pqn n LEU 60 N 4.81 0.00 -3.71 -1.29 4.32 -0.08 -2.60 117.00 118.45 1pqn n LEU 60 Ca -0.14 -1.14 -0.12 0.00 -0.02 0.00 0.00 56.01 54.59 1pqn n LEU 60 Cb 0.53 -0.98 -0.10 0.00 -1.62 0.00 0.00 43.42 41.26 1pqn n LEU 60 CO -0.03 -2.14 0.13 -0.69 -1.22 0.00 0.00 177.39 173.45 1pqn s VAL 61 N -2.94 -0.01 -0.47 4.08 1.01 0.14 0.23 120.40 122.44 1pqn s VAL 61 Ca 0.69 0.02 -0.16 0.00 0.00 0.00 0.00 61.98 62.53 1pqn s VAL 61 Cb -0.07 -0.65 0.06 0.00 0.00 0.00 0.00 36.38 35.72 1pqn s VAL 61 CO 0.53 0.01 0.43 -0.62 0.00 0.00 0.00 175.10 175.45 1pqn s ASP 62 N 0.57 6.16 -0.97 3.32 2.15 -1.26 -2.55 116.67 124.10 1pqn s ASP 62 Ca -0.03 -1.14 -0.08 0.00 0.43 0.00 0.00 52.55 51.73 1pqn s ASP 62 Cb -0.04 -2.21 -0.12 0.00 -0.30 0.00 0.00 42.92 40.25 1pqn s ASP 62 CO -0.03 -0.67 3.13 0.00 -0.17 0.00 0.00 175.17 177.43 1pqn n ILE 63 N 5.30 3.90 0.00 4.11 0.13 -0.77 -2.60 119.36 129.43 1pqn n ILE 63 Ca -0.11 -2.40 0.00 0.00 -1.10 0.00 0.00 62.75 59.14 1pqn n ILE 63 Cb 0.45 -2.29 0.00 0.00 -0.84 0.00 0.00 39.64 36.96 1pqn n ILE 63 CO 0.00 0.00 0.00 0.41 2.80 0.00 0.00 176.55 179.76 1pqn n THR 64 N 2.86 0.00 0.01 9.51 -1.04 -1.26 -4.96 114.28 119.40 1pqn n THR 64 Ca 0.63 0.00 -0.16 0.00 -2.04 0.00 0.00 64.05 62.48 1pqn n THR 64 Cb 0.49 0.00 -0.14 0.00 -1.82 0.00 0.00 70.33 68.86 1pqn n THR 64 CO 0.00 0.00 0.00 -0.08 -0.64 0.00 0.00 175.07 174.35 1pqn h GLU 65 N 0.00 0.18 -7.03 -2.82 4.81 -1.95 -3.48 114.58 104.29 1pqn h GLU 65 Ca 0.00 -0.30 -0.55 0.00 -0.13 0.00 0.00 59.36 58.38 1pqn h GLU 65 Cb 0.00 0.11 0.18 0.00 0.63 0.00 0.00 28.75 29.67 1pqn h GLU 65 CO 0.00 0.96 0.17 1.33 -0.73 0.00 0.00 179.01 180.74 1pqn n VAL 66 N -3.33 2.59 0.29 0.32 0.24 -1.07 -4.88 118.33 112.48 1pqn n VAL 66 Ca -0.24 -0.32 0.13 0.00 -2.04 0.00 0.00 64.34 61.86 1pqn n VAL 66 Cb 1.05 -1.14 0.83 0.00 -1.47 0.00 0.00 33.84 33.11 1pqn n VAL 66 CO 0.00 0.00 0.00 1.55 -2.14 0.00 0.00 176.83 176.24 1pqn h PRO 67 N -0.46 0.00 -5.81 7.34 0.13 -1.91 -3.34 132.00 127.95 1pqn h PRO 67 Ca -0.47 0.00 -0.63 0.00 -0.87 0.00 0.00 66.00 64.02 1pqn h PRO 67 Cb 1.32 0.00 -0.07 0.00 0.13 0.00 0.00 31.00 32.38 1pqn h PRO 67 CO 0.46 0.00 2.06 0.34 -0.23 0.00 0.00 178.00 180.64 1pqn s ASP 68 N -6.45 6.60 0.00 1.44 -1.08 -1.26 -4.83 116.67 111.09 1pqn s ASP 68 Ca -0.05 -2.35 0.00 0.00 -0.52 0.00 0.00 52.55 49.63 1pqn s ASP 68 Cb 0.16 -2.58 0.00 0.00 -1.46 0.00 0.00 42.92 39.04 1pqn s ASP 68 CO 0.59 -1.42 0.73 0.49 0.52 0.00 0.00 175.17 176.08 1pqn n PHE 69 N 9.18 0.00 0.00 -5.34 3.01 -1.26 -4.76 117.46 118.29 1pqn n PHE 69 Ca 0.48 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.94 1pqn n PHE 69 Cb 0.46 -0.23 0.00 0.00 -0.01 0.00 0.00 39.48 39.70 1pqn n PHE 69 CO 0.00 0.00 0.00 0.27 1.01 0.00 0.00 176.76 178.04 1pqn n ASN 70 N -1.25 0.41 0.00 4.37 6.94 -1.26 -4.60 115.26 119.87 1pqn n ASN 70 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.56 1pqn n ASN 70 Cb 0.00 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.42 1pqn n ASN 70 CO 0.00 0.00 0.00 0.29 -1.03 0.00 0.00 177.26 176.52 1pqn n LYS 71 N -2.37 0.00 -0.00 -3.83 5.02 -1.26 -2.59 118.16 113.12 1pqn n LYS 71 Ca 0.00 0.00 -0.01 0.00 -2.02 0.00 0.00 58.31 56.28 1pqn n LYS 71 Cb 0.15 0.00 -0.00 0.00 -0.02 0.00 0.00 35.03 35.16 1pqn n LYS 71 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 1pqn n MET 72 N 0.00 0.03 -0.96 1.97 2.81 -1.26 -4.97 117.12 114.74 1pqn n MET 72 Ca 0.00 0.01 -0.05 0.00 -1.81 0.00 0.00 57.70 55.85 1pqn n MET 72 Cb 0.00 -0.44 -0.06 0.00 -0.71 0.00 0.00 33.22 32.02 1pqn n MET 72 CO 0.00 0.00 0.00 0.98 1.51 0.00 0.00 175.97 178.46 1pqn n TYR 73 N -2.65 0.00 -0.30 2.03 9.36 -1.18 -4.96 117.16 119.46 1pqn n TYR 73 Ca -0.01 -0.43 0.26 0.00 3.32 0.00 0.00 57.90 61.04 1pqn n TYR 73 Cb 0.03 0.43 0.59 0.00 -0.63 0.00 0.00 39.34 39.76 1pqn n TYR 73 CO 0.00 0.00 0.00 0.93 0.22 0.00 0.00 176.86 178.01 1pqn h GLU 74 N 0.06 0.25 0.00 2.98 4.39 -1.82 -3.41 114.58 117.03 1pqn h GLU 74 Ca -0.47 -0.02 -0.01 0.00 0.34 0.00 0.00 59.36 59.20 1pqn h GLU 74 Cb 1.38 -0.06 0.01 0.00 -0.10 0.00 0.00 28.75 29.98 1pqn h GLU 74 CO -0.23 0.17 0.01 1.28 -1.16 0.00 0.00 179.01 179.07 1pqn n LEU 75 N -4.47 0.00 0.00 1.33 4.77 -1.26 -4.28 117.00 113.08 1pqn n LEU 75 Ca 0.24 -0.03 0.00 0.00 -0.03 0.00 0.00 56.01 56.19 1pqn n LEU 75 Cb 0.96 -0.03 0.00 0.00 -2.33 0.00 0.00 43.42 42.02 1pqn n LEU 75 CO 0.31 -0.86 0.00 0.00 -1.33 0.00 0.00 177.39 175.51 1pqn n TYR 76 N -2.39 0.00 -2.19 -1.77 9.36 -1.26 -4.94 117.16 113.97 1pqn n TYR 76 Ca 0.00 0.00 -0.41 0.00 3.32 0.00 0.00 57.90 60.82 1pqn n TYR 76 Cb 0.02 0.00 -0.03 0.00 -0.63 0.00 0.00 39.34 38.70 1pqn n TYR 76 CO 0.00 0.00 0.00 -0.51 0.22 0.00 0.00 176.86 176.57 1pqn s ASP 77 N 0.00 6.88 0.00 2.98 1.01 -1.26 -4.96 116.67 121.32 1pqn s ASP 77 Ca 0.00 2.57 -0.21 0.00 0.71 0.00 0.00 52.55 55.62 1pqn s ASP 77 Cb 0.00 -2.64 -0.21 0.00 1.01 0.00 0.00 42.92 41.08 1pqn s ASP 77 CO 0.00 -0.46 1.13 1.55 0.21 0.00 0.00 175.17 177.60 1pqn h PRO 78 N 3.81 0.36 -2.51 8.23 0.13 -1.92 -3.49 132.00 136.62 1pqn h PRO 78 Ca -0.48 -0.34 0.12 0.00 -0.87 0.00 0.00 66.00 64.43 1pqn h PRO 78 Cb 1.22 0.09 -0.10 0.00 0.13 0.00 0.00 31.00 32.34 1pqn h PRO 78 CO 0.68 1.00 0.41 0.00 -0.23 0.00 0.00 178.00 179.86 1pqn s THR 80 N -3.40 0.00 0.19 0.00 -1.32 -1.07 -4.04 115.64 106.00 1pqn s THR 80 Ca 0.09 0.00 0.10 0.00 -1.21 0.00 0.00 61.69 60.66 1pqn s THR 80 Cb -0.02 -1.00 -0.04 0.00 -1.51 0.00 0.00 72.50 69.93 1pqn s THR 80 CO -0.02 0.00 -0.13 -0.69 -2.21 0.00 0.00 174.62 171.57 1pqn s VAL 81 N -0.74 2.99 0.26 5.08 1.01 -1.25 -1.37 120.40 126.39 1pqn s VAL 81 Ca 0.07 -1.76 -0.13 0.00 0.00 0.00 0.00 61.98 60.16 1pqn s VAL 81 Cb -0.02 -2.48 -0.00 0.00 0.00 0.00 0.00 36.38 33.88 1pqn s VAL 81 CO -0.09 -0.12 0.49 0.00 0.00 0.00 0.00 175.10 175.39 1pqn s MET 82 N -2.82 1.59 0.14 2.72 0.23 -0.52 -3.60 119.30 117.04 1pqn s MET 82 Ca 0.24 -1.27 0.06 0.00 -1.03 0.00 0.00 55.69 53.69 1pqn s MET 82 Cb -0.08 0.48 -0.04 0.00 -1.53 0.00 0.00 34.83 33.65 1pqn s MET 82 CO 0.14 -0.67 -0.14 -0.06 -2.03 0.00 0.00 175.02 172.27 1pqn s PHE 83 N -3.94 1.44 0.14 3.16 0.40 -1.05 -1.59 117.98 116.54 1pqn s PHE 83 Ca 0.22 -0.59 -0.02 0.00 -0.60 0.00 0.00 56.93 55.94 1pqn s PHE 83 Cb -0.01 -0.74 -0.04 0.00 0.51 0.00 0.00 43.02 42.75 1pqn s PHE 83 CO 0.09 0.17 0.10 -0.06 0.70 0.00 0.00 175.22 176.23 1pqn s PHE 84 N -2.44 0.83 0.07 0.36 0.40 0.15 -3.72 117.98 113.61 1pqn s PHE 84 Ca 0.12 -1.19 -0.00 0.00 -0.60 0.00 0.00 56.93 55.27 1pqn s PHE 84 Cb -0.03 -0.43 0.00 0.00 0.51 0.00 0.00 43.02 43.07 1pqn s PHE 84 CO 0.03 -0.56 0.09 0.34 0.70 0.00 0.00 175.22 175.82 1pqn n PHE 85 N -0.13 -0.55 -1.46 0.36 7.35 -1.17 -1.97 117.46 119.89 1pqn n PHE 85 Ca -0.05 -0.47 -0.12 0.00 -0.76 0.00 0.00 57.45 56.06 1pqn n PHE 85 Cb 0.64 0.10 -0.10 0.00 0.35 0.00 0.00 39.48 40.47 1pqn n PHE 85 CO 0.00 0.00 0.00 2.89 -0.76 0.00 0.00 176.76 178.89 1pqn n ARG 86 N -0.11 0.13 -3.73 -4.13 1.85 -1.26 -2.59 116.66 106.82 1pqn n ARG 86 Ca 0.00 -1.20 -0.26 0.00 -1.00 0.00 0.00 57.85 55.40 1pqn n ARG 86 Cb 0.11 -3.25 0.05 0.00 -1.05 0.00 0.00 32.46 28.33 1pqn n ARG 86 CO 0.00 0.00 0.00 -1.71 -0.01 0.00 0.00 177.63 175.91 1pqn n ASN 87 N 16.41 -4.87 -3.91 2.89 2.85 -1.26 -4.98 115.26 122.39 1pqn n ASN 87 Ca 0.35 -0.67 -0.28 0.00 -0.11 0.00 0.00 54.58 53.87 1pqn n ASN 87 Cb 0.46 -4.46 -0.17 0.00 1.24 0.00 0.00 39.78 36.84 1pqn n ASN 87 CO 0.00 0.00 0.00 -0.75 -2.11 0.00 0.00 177.26 174.40 1pqn s LYS 88 N -6.34 1.56 0.08 1.20 2.47 -1.07 -5.11 119.74 112.54 1pqn s LYS 88 Ca 0.52 -0.39 -0.31 0.00 -1.56 0.00 0.00 55.97 54.22 1pqn s LYS 88 Cb -0.24 -1.81 -0.08 0.00 -1.46 0.00 0.00 37.83 34.24 1pqn s LYS 88 CO 0.78 -0.33 1.47 -3.38 0.16 0.00 0.00 175.35 174.04 1pqn s HIS 89 N 1.66 2.97 -0.47 4.03 -3.43 -1.26 -3.03 115.29 115.75 1pqn s HIS 89 Ca 0.03 0.76 0.06 0.00 -0.80 0.00 0.00 55.06 55.11 1pqn s HIS 89 Cb -0.14 -3.76 0.25 0.00 -1.43 0.00 0.00 32.58 27.50 1pqn s HIS 89 CO -0.08 -2.82 0.87 1.51 -2.00 0.00 0.00 174.74 172.22 1pqn n ILE 90 N 4.28 -0.08 -2.11 -5.38 3.06 -1.24 -5.01 119.36 112.88 1pqn n ILE 90 Ca 0.13 -1.81 -0.36 0.00 -2.50 0.00 0.00 62.75 58.20 1pqn n ILE 90 Cb 0.42 1.10 -0.04 0.00 0.54 0.00 0.00 39.64 41.66 1pqn n ILE 90 CO 0.00 0.00 0.00 0.23 -2.50 0.00 0.00 176.55 174.28 1pqn n MET 91 N 1.48 2.24 -3.90 9.51 2.81 -1.25 -2.54 117.12 125.46 1pqn n MET 91 Ca 0.10 -2.68 -0.36 0.00 -1.81 0.00 0.00 57.70 52.95 1pqn n MET 91 Cb 0.63 -3.52 -0.12 0.00 -0.71 0.00 0.00 33.22 29.49 1pqn n MET 91 CO 0.00 0.00 0.00 -1.50 1.51 0.00 0.00 175.97 175.98 1pqn s ILE 92 N 7.39 4.16 1.47 2.02 1.10 -1.26 -4.85 121.20 131.22 1pqn s ILE 92 Ca 0.60 -0.23 -0.24 0.00 -0.51 0.00 0.00 60.65 60.27 1pqn s ILE 92 Cb 0.04 -2.92 0.38 0.00 0.15 0.00 0.00 42.46 40.11 1pqn s ILE 92 CO 0.10 0.39 0.86 -0.90 -2.11 0.00 0.00 174.94 173.27 1pqn n ASP 93 N 4.56 -4.20 0.28 4.50 5.68 -1.24 -3.62 116.55 122.52 1pqn n ASP 93 Ca -0.17 -0.87 0.12 0.00 -0.50 0.00 0.00 54.79 53.38 1pqn n ASP 93 Cb 0.52 -0.99 0.81 0.00 -1.14 0.00 0.00 41.12 40.31 1pqn n ASP 93 CO 0.00 0.00 0.00 -0.07 -1.33 0.00 0.00 177.20 175.80 1pqn h LEU 94 N 0.00 0.00 0.00 -2.12 3.38 -1.87 -3.46 115.31 111.24 1pqn h LEU 94 Ca -0.39 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.58 1pqn h LEU 94 Cb 1.32 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.07 1pqn h LEU 94 CO 0.23 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.38 1pqn n GLY 95 N -1.40 -0.58 0.95 0.83 0.00 -1.26 -4.66 105.19 99.07 1pqn n GLY 95 Ca -0.03 -0.70 -0.08 0.00 0.00 0.00 0.00 46.02 45.21 1pqn n GLY 95 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1pqn n THR 96 N 5.69 0.00 0.00 2.61 -1.04 -1.26 -4.73 114.28 115.55 1pqn n THR 96 Ca 0.00 -0.66 0.00 0.00 -2.04 0.00 0.00 64.05 61.35 1pqn n THR 96 Cb 0.00 0.21 0.00 0.00 -1.82 0.00 0.00 70.33 68.72 1pqn n THR 96 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1pqn n GLY 97 N 2.00 0.56 0.28 3.41 0.00 -1.26 -4.81 105.19 105.37 1pqn n GLY 97 Ca -0.03 -0.95 0.06 0.00 0.00 0.00 0.00 46.02 45.10 1pqn n GLY 97 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 1pqn h ASN 98 N 0.00 0.17 -3.43 1.61 4.21 -2.01 -3.42 115.58 112.71 1pqn h ASN 98 Ca 0.00 -0.01 -0.09 0.00 1.21 0.00 0.00 56.30 57.41 1pqn h ASN 98 Cb 0.00 -0.04 -0.25 0.00 -1.12 0.00 0.00 38.32 36.91 1pqn h ASN 98 CO 0.00 0.13 -0.20 0.21 -1.29 0.00 0.00 177.43 176.28 1pqn s ASN 99 N -6.93 -0.57 0.00 5.81 2.47 -1.26 -5.10 114.94 109.36 1pqn s ASN 99 Ca -0.06 1.01 0.00 0.00 0.42 0.00 0.00 52.86 54.23 1pqn s ASN 99 Cb 0.17 0.93 0.00 0.00 -1.45 0.00 0.00 41.25 40.90 1pqn s ASN 99 CO 0.69 -0.19 0.70 0.59 -3.72 0.00 0.00 177.10 175.18 1pqn n ASN 100 N 3.77 0.00 -4.53 -4.21 3.02 -1.26 -4.38 115.26 107.67 1pqn n ASN 100 Ca -0.19 0.70 -0.28 0.00 -0.03 0.00 0.00 54.58 54.78 1pqn n ASN 100 Cb 0.56 -0.20 -0.12 0.00 -0.61 0.00 0.00 39.78 39.41 1pqn n ASN 100 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1pqn n LYS 101 N -1.13 0.40 -2.15 3.52 4.01 -1.26 -4.74 118.16 116.80 1pqn n LYS 101 Ca 0.00 -0.22 -0.32 0.00 -0.51 0.00 0.00 58.31 57.26 1pqn n LYS 101 Cb 0.00 -2.41 -0.04 0.00 -0.51 0.00 0.00 35.03 32.07 1pqn n LYS 101 CO 0.00 0.00 0.00 0.42 -1.11 0.00 0.00 177.40 176.71 1pqn s ILE 102 N 9.00 3.52 -0.10 -0.18 -1.09 -1.26 -4.64 121.20 126.45 1pqn s ILE 102 Ca 1.15 -0.28 0.10 0.00 -2.23 0.00 0.00 60.65 59.39 1pqn s ILE 102 Cb -0.60 -4.21 -0.14 0.00 -1.58 0.00 0.00 42.46 35.93 1pqn s ILE 102 CO 0.35 -1.14 0.06 -0.46 -1.23 0.00 0.00 174.94 172.52 1pqn n ASN 103 N 12.70 2.30 0.00 3.58 0.23 -1.26 -3.74 115.26 129.08 1pqn n ASN 103 Ca 0.33 0.00 0.02 0.00 -0.53 0.00 0.00 54.58 54.40 1pqn n ASN 103 Cb 0.49 0.84 -0.11 0.00 -2.08 0.00 0.00 39.78 38.92 1pqn n ASN 103 CO 0.00 0.00 0.00 1.87 -0.93 0.00 0.00 177.26 178.20 1pqn n TRP 104 N -2.36 0.56 -1.04 -2.53 -0.00 -1.26 -4.11 117.44 106.69 1pqn n TRP 104 Ca -0.16 0.18 0.00 0.00 -0.00 0.00 0.00 57.50 57.52 1pqn n TRP 104 Cb 0.80 -0.92 0.00 0.00 -0.00 0.00 0.00 31.31 31.19 1pqn n TRP 104 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 177.69 177.69 1pqn n ALA 105 N -2.41 -1.96 -3.60 5.87 0.00 -1.26 -4.40 120.51 112.75 1pqn n ALA 105 Ca -0.12 0.29 -0.05 0.00 0.00 0.00 0.00 53.44 53.56 1pqn n ALA 105 Cb 0.81 -1.08 -0.02 0.00 0.00 0.00 0.00 19.45 19.16 1pqn n ALA 105 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 1pqn s MET 106 N -4.13 0.30 0.00 0.00 -1.94 -1.26 -4.96 119.30 107.31 1pqn s MET 106 Ca 0.00 -0.08 0.00 0.00 -1.71 0.00 0.00 55.69 53.90 1pqn s MET 106 Cb 0.00 0.14 0.00 0.00 2.01 0.00 0.00 34.83 36.98 1pqn s MET 106 CO 0.00 -0.13 0.00 0.39 -0.01 0.00 0.00 175.02 175.27 1pqn n GLU 107 N 0.03 -1.11 -1.17 2.03 -0.58 -1.26 -4.93 120.64 113.66 1pqn n GLU 107 Ca -0.00 0.28 -0.36 0.00 -0.42 0.00 0.00 57.16 56.65 1pqn n GLU 107 Cb 0.58 -4.13 0.06 0.00 -0.57 0.00 0.00 31.44 27.38 1pqn n GLU 107 CO 0.00 0.00 0.00 -0.40 -0.48 0.00 0.00 177.13 176.25 1pqn n ASP 108 N -0.55 -2.59 0.00 1.62 5.68 -1.26 -2.40 116.55 117.05 1pqn n ASP 108 Ca 0.00 0.51 0.00 0.00 -0.50 0.00 0.00 54.79 54.80 1pqn n ASP 108 Cb 0.28 -1.07 0.00 0.00 -1.14 0.00 0.00 41.12 39.19 1pqn n ASP 108 CO 0.00 0.00 0.00 1.17 -1.33 0.00 0.00 177.20 177.04 1pqn n LYS 109 N 0.17 0.00 0.00 0.11 4.81 -1.26 -4.67 118.16 117.31 1pqn n LYS 109 Ca 0.07 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.51 1pqn n LYS 109 Cb 0.51 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.56 1pqn n LYS 109 CO 0.00 0.00 0.00 1.04 1.17 0.00 0.00 177.40 179.61 1pqn n GLN 110 N 0.00 0.00 0.09 1.64 6.02 -1.01 -3.55 117.38 120.56 1pqn n GLN 110 Ca 0.00 0.19 0.17 0.00 -0.01 0.00 0.00 57.00 57.35 1pqn n GLN 110 Cb 0.00 -0.63 0.68 0.00 1.02 0.00 0.00 30.24 31.31 1pqn n GLN 110 CO 0.00 0.00 0.00 1.49 -1.01 0.00 0.00 177.06 177.54 1pqn h GLU 111 N 0.00 0.00 0.56 -1.09 4.81 -1.77 -2.46 114.58 114.63 1pqn h GLU 111 Ca 0.00 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 1pqn h GLU 111 Cb 0.00 0.00 0.01 0.00 0.63 0.00 0.00 28.75 29.39 1pqn h GLU 111 CO 0.00 0.00 -0.27 0.52 -0.73 0.00 0.00 179.01 178.53 1pqn h MET 112 N 0.00 -0.73 -1.05 1.92 2.86 -1.78 0.12 114.93 116.28 1pqn h MET 112 Ca 0.17 0.05 0.28 0.00 -2.06 0.00 0.00 59.70 58.14 1pqn h MET 112 Cb 0.70 0.16 -0.11 0.00 0.06 0.00 0.00 31.60 32.42 1pqn h MET 112 CO -0.00 -0.48 0.66 0.28 1.06 0.00 0.00 176.91 178.42 1pqn h VAL 113 N -1.05 0.49 -0.06 -2.22 2.07 -1.54 0.45 116.25 114.39 1pqn h VAL 113 Ca -0.08 -0.14 -0.19 0.00 0.82 0.00 0.00 66.70 67.11 1pqn h VAL 113 Cb 0.58 0.03 0.01 0.00 -1.52 0.00 0.00 31.29 30.39 1pqn h VAL 113 CO 0.13 0.08 -0.71 0.44 0.02 0.00 0.00 177.57 177.52 1pqn h ASP 114 N 0.42 0.73 -0.16 0.57 3.32 -1.41 -2.84 116.42 117.04 1pqn h ASP 114 Ca 0.63 -0.70 -0.04 0.00 0.02 0.00 0.00 57.03 56.95 1pqn h ASP 114 Cb 1.52 -0.22 -0.00 0.00 0.22 0.00 0.00 39.33 40.84 1pqn h ASP 114 CO -0.37 1.32 -0.05 -0.29 -1.72 0.00 0.00 179.24 178.13 1pqn h ILE 115 N 0.20 1.30 -0.86 0.35 -0.00 0.17 -2.81 117.51 115.86 1pqn h ILE 115 Ca -0.07 -1.04 0.03 0.00 -0.00 0.00 0.00 64.86 63.77 1pqn h ILE 115 Cb 1.38 1.66 -0.05 0.00 -0.00 0.00 0.00 36.82 39.81 1pqn h ILE 115 CO 0.14 0.31 0.57 0.40 -0.00 0.00 0.00 178.15 179.57 1pqn h ILE 116 N 0.01 1.16 0.14 2.19 2.04 -0.34 -1.02 117.51 121.68 1pqn h ILE 116 Ca 0.04 -0.37 -0.01 0.00 1.00 0.00 0.00 64.86 65.52 1pqn h ILE 116 Cb 0.50 -0.03 0.00 0.00 -0.74 0.00 0.00 36.82 36.55 1pqn h ILE 116 CO 0.02 0.20 -0.07 -0.08 0.00 0.00 0.00 178.15 178.22 1pqn h GLU 117 N 1.09 -0.18 -0.17 2.37 4.81 -1.44 0.40 114.58 121.46 1pqn h GLU 117 Ca 0.34 0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 59.54 1pqn h GLU 117 Cb 0.00 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.41 1pqn h GLU 117 CO -0.10 -0.06 -0.07 1.15 -0.73 0.00 0.00 179.01 179.20 1pqn h THR 118 N -0.25 1.16 0.11 0.32 2.02 -1.22 0.39 112.91 115.43 1pqn h THR 118 Ca -0.02 -0.66 -0.01 0.00 0.77 0.00 0.00 66.41 66.50 1pqn h THR 118 Cb 0.20 1.11 0.00 0.00 -1.74 0.00 0.00 68.15 67.72 1pqn h THR 118 CO 0.03 0.21 -0.05 0.58 0.37 0.00 0.00 175.52 176.66 1pqn h VAL 119 N 0.25 0.75 0.38 3.16 2.07 -0.87 -2.05 116.25 119.94 1pqn h VAL 119 Ca 0.05 -1.29 -0.02 0.00 0.82 0.00 0.00 66.70 66.26 1pqn h VAL 119 Cb 0.30 1.34 0.00 0.00 -1.52 0.00 0.00 31.29 31.41 1pqn h VAL 119 CO 0.01 0.22 -0.18 1.88 0.02 0.00 0.00 177.57 179.52 1pqn h TYR 120 N -0.95 -0.48 -0.55 1.57 -1.99 -0.18 0.48 116.97 114.87 1pqn h TYR 120 Ca -0.02 -0.01 0.09 0.00 2.00 0.00 0.00 58.73 60.79 1pqn h TYR 120 Cb 0.48 0.16 -0.03 0.00 2.00 0.00 0.00 36.73 39.34 1pqn h TYR 120 CO 0.10 -0.30 0.37 -0.09 -0.00 0.00 0.00 178.16 178.24 1pqn h ARG 121 N -0.94 0.37 0.00 4.88 2.43 -0.38 -2.46 114.38 118.28 1pqn h ARG 121 Ca -0.05 -0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.08 1pqn h ARG 121 Cb 0.39 -0.08 -0.00 0.00 -0.42 0.00 0.00 29.97 29.86 1pqn h ARG 121 CO 0.09 0.24 -0.06 0.78 -1.51 0.00 0.00 179.97 179.50 1pqn h GLY 122 N 0.38 0.00 -4.62 2.80 0.00 -1.25 -3.35 103.07 97.03 1pqn h GLY 122 Ca 0.25 0.00 -0.51 0.00 0.00 0.00 0.00 47.33 47.07 1pqn h GLY 122 CO -0.06 0.00 0.56 0.00 0.00 0.00 0.00 176.54 177.04 1pqn n ALA 123 N -2.67 6.49 -0.35 3.60 0.00 0.17 -4.66 120.51 123.09 1pqn n ALA 123 Ca -0.10 -3.09 0.00 0.00 0.00 0.00 0.00 53.44 50.25 1pqn n ALA 123 Cb 0.44 -2.22 0.00 0.00 0.00 0.00 0.00 19.45 17.66 1pqn n ALA 123 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1pqn n ARG 124 N 1.06 0.00 -0.02 0.00 1.74 -0.95 -4.82 116.66 113.68 1pqn n ARG 124 Ca 0.50 0.33 -0.03 0.00 -0.77 0.00 0.00 57.85 57.87 1pqn n ARG 124 Cb 0.54 -1.00 -0.01 0.00 -1.02 0.00 0.00 32.46 30.96 1pqn n ARG 124 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1pqn n LYS 125 N -1.48 0.19 0.00 5.56 5.02 -1.26 -5.02 118.16 121.18 1pqn n LYS 125 Ca 0.00 0.08 0.00 0.00 -2.02 0.00 0.00 58.31 56.37 1pqn n LYS 125 Cb 0.00 -0.77 0.00 0.00 -0.02 0.00 0.00 35.03 34.24 1pqn n LYS 125 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1pqn n GLY 126 N 2.41 3.95 2.00 0.72 0.00 -1.26 -5.10 105.19 107.90 1pqn n GLY 126 Ca -0.05 -0.32 0.00 0.00 0.00 0.00 0.00 46.02 45.65 1pqn n GLY 126 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pqn n ARG 127 N -0.75 0.00 0.00 1.61 1.74 -1.26 -5.19 116.66 112.81 1pqn n ARG 127 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1pqn n ARG 127 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 1pqn n ARG 127 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52