#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pqn s TYR 3 N 0.00 -0.71 0.00 1.43 5.04 -1.26 -5.11 117.35 116.74 1pqn s TYR 3 Ca 0.00 1.58 0.00 0.00 -2.44 0.00 0.00 57.07 56.21 1pqn s TYR 3 Cb 0.00 0.33 0.00 0.00 0.35 0.00 0.00 41.96 42.64 1pqn s TYR 3 CO 0.00 -0.44 0.00 -1.33 -1.34 0.00 0.00 175.55 172.44 1pqn n MET 4 N 2.03 0.00 -1.46 4.97 2.81 -1.26 -5.03 117.12 119.18 1pqn n MET 4 Ca -0.15 0.00 -0.47 0.00 -1.81 0.00 0.00 57.70 55.27 1pqn n MET 4 Cb 0.56 0.00 -0.08 0.00 -0.71 0.00 0.00 33.22 32.99 1pqn n MET 4 CO 0.00 0.00 0.00 1.28 1.51 0.00 0.00 175.97 178.76 1pqn n LEU 5 N -1.66 1.73 -4.73 4.03 4.32 -1.26 -4.89 117.00 114.54 1pqn n LEU 5 Ca 0.00 0.22 -0.41 0.00 -0.02 0.00 0.00 56.01 55.79 1pqn n LEU 5 Cb 0.00 -1.24 -0.03 0.00 -1.62 0.00 0.00 43.42 40.53 1pqn n LEU 5 CO 0.00 -0.89 0.89 -2.16 -1.22 0.00 0.00 177.39 174.01 1pqn s PRO 6 N 7.10 4.48 0.43 3.23 0.04 -1.26 -4.95 135.00 144.07 1pqn s PRO 6 Ca 1.13 1.86 0.04 0.00 0.04 0.00 0.00 61.00 64.07 1pqn s PRO 6 Cb -0.85 -3.26 0.04 0.00 0.04 0.00 0.00 34.50 30.47 1pqn s PRO 6 CO 0.46 -0.12 0.31 0.72 0.04 0.00 0.00 177.00 178.41 1pqn n HIS 7 N 2.78 -0.75 -3.61 0.56 8.25 -1.26 -2.59 115.22 118.60 1pqn n HIS 7 Ca 0.05 -1.82 -0.27 0.00 -0.26 0.00 0.00 57.72 55.42 1pqn n HIS 7 Cb 0.45 -0.35 -0.16 0.00 1.12 0.00 0.00 29.99 31.05 1pqn n HIS 7 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 1pqn s LEU 8 N 0.00 0.48 -0.46 2.41 1.43 -0.74 -4.75 118.68 117.05 1pqn s LEU 8 Ca 0.24 -0.79 0.04 0.00 -1.03 0.00 0.00 54.13 52.59 1pqn s LEU 8 Cb -0.02 -0.30 0.62 0.00 0.03 0.00 0.00 46.19 46.52 1pqn s LEU 8 CO 0.15 -0.37 1.88 1.41 0.23 0.00 0.00 176.35 179.66 1pqn n HIS 9 N 5.25 2.90 -3.64 0.29 8.25 -1.26 -4.41 115.22 122.59 1pqn n HIS 9 Ca -0.07 -1.99 -0.05 0.00 -0.26 0.00 0.00 57.72 55.36 1pqn n HIS 9 Cb 0.47 -0.97 -0.07 0.00 1.12 0.00 0.00 29.99 30.55 1pqn n HIS 9 CO 0.00 0.00 0.00 1.21 0.64 0.00 0.00 176.34 178.19 1pqn s ASN 10 N -1.52 -0.22 0.44 0.41 3.84 -1.26 -4.81 114.94 111.82 1pqn s ASN 10 Ca 0.57 0.42 0.10 0.00 0.21 0.00 0.00 52.86 54.16 1pqn s ASN 10 Cb 0.48 0.49 0.99 0.00 -0.55 0.00 0.00 41.25 42.66 1pqn s ASN 10 CO 0.08 -0.07 2.08 1.23 -2.79 0.00 0.00 177.10 177.63 1pqn h GLY 11 N 3.77 0.41 1.12 1.21 0.00 -1.94 -1.87 103.07 105.78 1pqn h GLY 11 Ca -0.28 -0.15 -0.00 0.00 0.00 0.00 0.00 47.33 46.90 1pqn h GLY 11 CO 0.16 0.14 0.52 1.49 0.00 0.00 0.00 176.54 178.85 1pqn h TRP 12 N 0.39 1.13 -0.01 5.60 4.06 -1.99 -0.94 115.95 124.18 1pqn h TRP 12 Ca 0.12 -0.00 -0.17 0.00 2.06 0.00 0.00 58.89 60.90 1pqn h TRP 12 Cb 0.01 -0.37 -0.02 0.00 -1.00 0.00 0.00 29.16 27.78 1pqn h TRP 12 CO -0.00 0.75 -0.78 1.96 -3.56 0.00 0.00 178.44 176.81 1pqn h GLN 13 N 1.19 0.12 0.40 0.49 7.50 -1.77 -2.66 115.11 120.38 1pqn h GLN 13 Ca 0.31 -0.11 -0.02 0.00 0.50 0.00 0.00 58.65 59.33 1pqn h GLN 13 Cb -0.05 0.03 0.00 0.00 0.05 0.00 0.00 27.48 27.51 1pqn h GLN 13 CO -0.06 0.84 -0.19 0.28 -1.50 0.00 0.00 178.83 178.20 1pqn h VAL 14 N 0.07 0.48 -0.14 -0.54 2.07 -0.84 -1.18 116.25 116.17 1pqn h VAL 14 Ca -0.02 -0.58 0.00 0.00 0.82 0.00 0.00 66.70 66.92 1pqn h VAL 14 Cb 1.37 0.70 -0.01 0.00 -1.52 0.00 0.00 31.29 31.84 1pqn h VAL 14 CO 0.11 0.09 0.09 -0.78 0.02 0.00 0.00 177.57 177.10 1pqn h ASP 15 N -0.92 0.16 0.14 0.57 3.58 -1.29 -1.60 116.42 117.05 1pqn h ASP 15 Ca -0.05 -0.00 -0.17 0.00 0.42 0.00 0.00 57.03 57.22 1pqn h ASP 15 Cb 0.55 -0.04 -0.00 0.00 1.72 0.00 0.00 39.33 41.56 1pqn h ASP 15 CO 0.09 0.11 -0.65 1.56 -2.88 0.00 0.00 179.24 177.47 1pqn h GLN 16 N 0.19 0.49 -0.44 0.28 4.20 -1.43 -2.29 115.11 116.12 1pqn h GLN 16 Ca 0.05 -0.35 -0.08 0.00 0.06 0.00 0.00 58.65 58.33 1pqn h GLN 16 Cb -0.02 0.06 -0.02 0.00 0.30 0.00 0.00 27.48 27.80 1pqn h GLN 16 CO -0.01 0.97 -0.05 0.00 -0.67 0.00 0.00 178.83 179.07 1pqn h ALA 17 N 0.94 1.09 0.25 3.87 0.00 -0.22 0.90 119.26 126.08 1pqn h ALA 17 Ca -0.01 -0.28 -0.01 0.00 0.00 0.00 0.00 54.91 54.60 1pqn h ALA 17 Cb 1.21 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.83 1pqn h ALA 17 CO 0.12 0.57 -0.12 0.82 0.00 0.00 0.00 179.25 180.64 1pqn h ILE 18 N 0.69 0.48 -0.60 0.00 1.08 -1.42 -3.29 117.51 114.44 1pqn h ILE 18 Ca 0.13 -0.93 0.02 0.00 -0.39 0.00 0.00 64.86 63.70 1pqn h ILE 18 Cb 0.50 0.80 -0.03 0.00 -3.07 0.00 0.00 36.82 35.02 1pqn h ILE 18 CO 0.03 0.12 0.40 0.25 -0.69 0.00 0.00 178.15 178.26 1pqn h LEU 19 N -0.98 0.64 -4.58 1.44 6.46 -1.45 -2.68 115.31 114.17 1pqn h LEU 19 Ca -0.03 -0.01 -0.50 0.00 -0.12 0.00 0.00 57.88 57.22 1pqn h LEU 19 Cb 0.46 -0.15 -0.17 0.00 -0.73 0.00 0.00 40.66 40.06 1pqn h LEU 19 CO 0.06 0.45 0.48 -1.54 -0.62 0.00 0.00 178.44 177.27 1pqn n SER 20 N -4.46 6.50 -3.70 1.25 3.41 0.31 -4.73 113.62 112.21 1pqn n SER 20 Ca 0.07 -3.16 -0.41 0.00 -0.26 0.00 0.00 58.87 55.10 1pqn n SER 20 Cb 0.10 -1.25 -0.00 0.00 -0.26 0.00 0.00 64.21 62.80 1pqn n SER 20 CO 0.00 0.00 0.00 -1.84 -0.16 0.00 0.00 175.04 173.04 1pqn n GLU 21 N 1.02 3.97 -1.35 4.33 -0.00 -1.01 -4.85 120.64 122.75 1pqn n GLU 21 Ca 0.49 -3.43 -0.39 0.00 -0.00 0.00 0.00 57.16 53.83 1pqn n GLU 21 Cb 0.55 -2.82 -0.03 0.00 -0.00 0.00 0.00 31.44 29.15 1pqn n GLU 21 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.13 175.22 1pqn n GLU 22 N 3.11 3.60 0.02 3.44 2.13 -1.26 -3.98 120.64 127.70 1pqn n GLU 22 Ca 0.50 -2.23 0.00 0.00 0.66 0.00 0.00 57.16 56.09 1pqn n GLU 22 Cb 0.32 -2.85 0.00 0.00 0.27 0.00 0.00 31.44 29.18 1pqn n GLU 22 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 1pqn n ASP 23 N 3.85 -0.24 0.00 4.31 9.92 -1.26 -5.05 116.55 128.08 1pqn n ASP 23 Ca 0.76 0.06 0.00 0.00 -0.53 0.00 0.00 54.79 55.08 1pqn n ASP 23 Cb 0.25 0.59 0.00 0.00 -0.64 0.00 0.00 41.12 41.31 1pqn n ASP 23 CO 0.00 0.00 0.00 -1.14 0.13 0.00 0.00 177.20 176.19 1pqn n ARG 24 N -2.57 0.00 -3.90 -1.24 0.63 0.68 -4.82 116.66 105.44 1pqn n ARG 24 Ca 0.00 0.00 -0.23 0.00 -0.92 0.00 0.00 57.85 56.70 1pqn n ARG 24 Cb 0.00 0.00 -0.05 0.00 0.45 0.00 0.00 32.46 32.86 1pqn n ARG 24 CO 0.00 0.00 0.00 0.28 -2.51 0.00 0.00 177.63 175.40 1pqn n VAL 25 N -1.46 0.00 -3.64 5.15 0.31 -1.07 -4.43 118.33 113.20 1pqn n VAL 25 Ca 0.00 -1.72 -0.08 0.00 -0.01 0.00 0.00 64.34 62.53 1pqn n VAL 25 Cb 0.00 0.33 -0.07 0.00 -0.91 0.00 0.00 33.84 33.19 1pqn n VAL 25 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 1pqn s VAL 26 N -2.31 0.00 0.07 2.52 0.11 -0.51 -2.30 120.40 117.99 1pqn s VAL 26 Ca 0.01 0.00 0.07 0.00 -2.93 0.00 0.00 61.98 59.13 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 0.01 0.00 -0.16 0.68 -3.33 0.00 0.00 175.10 172.29 1pqn s VAL 27 N 0.78 2.96 -0.25 2.04 -7.23 0.38 0.27 120.40 119.34 1pqn s VAL 27 Ca -0.03 -1.27 -0.04 0.00 -1.81 0.00 0.00 61.98 58.83 1pqn s VAL 27 Cb -0.05 -2.31 0.08 0.00 0.56 0.00 0.00 36.38 34.67 1pqn s VAL 27 CO -0.09 0.23 0.10 -0.63 -0.31 0.00 0.00 175.10 174.40 1pqn s ILE 28 N -1.05 0.13 -0.36 -0.62 -1.09 0.81 -1.86 121.20 117.16 1pqn s ILE 28 Ca 0.17 -0.66 -0.12 0.00 -2.23 0.00 0.00 60.65 57.81 1pqn s ILE 28 Cb -0.11 -0.97 0.01 0.00 -1.58 0.00 0.00 42.46 39.81 1pqn s ILE 28 CO 0.08 -0.53 0.23 0.00 -1.23 0.00 0.00 174.94 173.49 1pqn s ARG 29 N 2.01 3.12 0.23 2.79 1.70 -1.08 -1.57 118.95 126.16 1pqn s ARG 29 Ca 0.06 -0.89 0.10 0.00 -0.47 0.00 0.00 55.73 54.52 1pqn s ARG 29 Cb -0.16 -3.78 -0.04 0.00 -0.57 0.00 0.00 34.95 30.39 1pqn s ARG 29 CO -0.24 -0.60 -0.08 -0.59 -1.08 0.00 0.00 175.30 172.71 1pqn s PHE 30 N 1.64 2.59 0.00 5.89 -0.12 0.03 -2.34 117.98 125.67 1pqn s PHE 30 Ca 0.04 -0.25 0.00 0.00 -0.05 0.00 0.00 56.93 56.68 1pqn s PHE 30 Cb -0.18 -1.20 0.00 0.00 -0.63 0.00 0.00 43.02 41.01 1pqn s PHE 30 CO 0.08 0.59 0.00 0.41 -0.05 0.00 0.00 175.22 176.25 1pqn n GLY 31 N -0.43 -1.81 3.59 1.99 0.00 -1.06 -0.03 105.19 107.45 1pqn n GLY 31 Ca -0.08 0.60 -0.10 0.00 0.00 0.00 0.00 46.02 46.44 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 -0.38 0.24 1.61 2.46 -1.24 -4.10 115.29 113.89 1pqn s HIS 32 Ca 0.00 0.70 -0.04 0.00 0.47 0.00 0.00 55.06 56.18 1pqn s HIS 32 Cb 0.00 0.44 0.26 0.00 -0.13 0.00 0.00 32.58 33.15 1pqn s HIS 32 CO 0.00 -0.32 1.74 -0.44 -2.47 0.00 0.00 174.74 173.26 1pqn h ASP 33 N 2.80 0.88 -0.88 9.88 3.32 -1.96 -2.83 116.42 127.64 1pqn h ASP 33 Ca -0.20 -0.20 -0.56 0.00 0.02 0.00 0.00 57.03 56.09 1pqn h ASP 33 Cb 1.16 -0.23 -0.29 0.00 0.22 0.00 0.00 39.33 40.19 1pqn h ASP 33 CO 0.28 0.90 0.44 1.87 -1.72 0.00 0.00 179.24 181.01 1pqn n TRP 34 N -4.22 2.84 -3.35 4.55 -0.00 -1.26 -4.87 117.44 111.13 1pqn n TRP 34 Ca 0.03 -2.45 -0.34 0.00 -0.00 0.00 0.00 57.50 54.74 1pqn n TRP 34 Cb 0.29 -1.04 -0.06 0.00 -0.00 0.00 0.00 31.31 30.49 1pqn n TRP 34 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 177.69 178.03 1pqn s ASP 35 N -2.07 6.79 0.04 5.87 2.15 -1.07 -5.03 116.67 123.34 1pqn s ASP 35 Ca 0.58 1.07 -0.21 0.00 0.43 0.00 0.00 52.55 54.42 1pqn s ASP 35 Cb 0.47 -2.28 -0.12 0.00 -0.30 0.00 0.00 42.92 40.69 1pqn s ASP 35 CO 0.03 0.05 1.32 1.55 -0.17 0.00 0.00 175.17 177.95 1pqn h PRO 36 N 3.28 -0.71 -0.46 4.34 0.13 -1.94 -2.76 132.00 133.88 1pqn h PRO 36 Ca -0.48 0.05 0.13 0.00 -0.87 0.00 0.00 66.00 64.83 1pqn h PRO 36 Cb 1.19 0.16 -0.02 0.00 0.13 0.00 0.00 31.00 32.46 1pqn h PRO 36 CO 0.66 -0.48 0.34 1.15 -0.23 0.00 0.00 178.00 179.45 1pqn h THR 37 N -0.74 0.75 -0.31 1.56 2.02 -1.87 -1.34 112.91 112.98 1pqn h THR 37 Ca -0.07 0.00 0.03 0.00 0.77 0.00 0.00 66.41 67.14 1pqn h THR 37 Cb 0.58 0.76 -0.03 0.00 -1.74 0.00 0.00 68.15 67.72 1pqn h THR 37 CO 0.10 0.00 0.11 0.00 0.37 0.00 0.00 175.52 176.10 1pqn h MET 39 N 0.25 0.84 -0.31 0.00 2.86 -0.98 -2.71 114.93 114.88 1pqn h MET 39 Ca 0.14 -0.21 -0.15 0.00 -2.06 0.00 0.00 59.70 57.42 1pqn h MET 39 Cb 0.11 -0.11 -0.01 0.00 0.06 0.00 0.00 31.60 31.65 1pqn h MET 39 CO -0.14 0.80 -0.41 0.87 1.06 0.00 0.00 176.91 179.10 1pqn h LYS 40 N 0.79 0.75 0.35 1.72 6.56 -1.15 -2.45 116.57 123.14 1pqn h LYS 40 Ca 0.16 -0.40 -0.01 0.00 -1.06 0.00 0.00 60.65 59.34 1pqn h LYS 40 Cb 0.40 0.01 -0.00 0.00 -0.57 0.00 0.00 32.23 32.07 1pqn h LYS 40 CO 0.01 1.02 -0.24 0.52 -2.06 0.00 0.00 179.45 178.70 1pqn h MET 41 N 0.62 -0.54 -1.00 3.15 2.86 0.10 -1.84 114.93 118.28 1pqn h MET 41 Ca 0.05 0.04 0.15 0.00 -2.06 0.00 0.00 59.70 57.88 1pqn h MET 41 Cb 0.96 0.12 -0.09 0.00 0.06 0.00 0.00 31.60 32.65 1pqn h MET 41 CO 0.09 -0.36 0.62 -0.44 1.06 0.00 0.00 176.91 177.88 1pqn h ASP 42 N -0.56 0.85 -0.80 1.22 5.19 -1.59 0.19 116.42 120.93 1pqn h ASP 42 Ca -0.05 0.07 0.13 0.00 -0.62 0.00 0.00 57.03 56.56 1pqn h ASP 42 Cb 0.46 -0.10 -0.06 0.00 0.18 0.00 0.00 39.33 39.82 1pqn h ASP 42 CO 0.03 0.39 0.52 -0.33 -3.12 0.00 0.00 179.24 176.73 1pqn h GLU 43 N 0.88 0.56 0.06 3.56 4.39 -1.19 -0.01 114.58 122.83 1pqn h GLU 43 Ca 0.53 -0.03 -0.26 0.00 0.34 0.00 0.00 59.36 59.93 1pqn h GLU 43 Cb 0.68 -0.13 0.02 0.00 -0.10 0.00 0.00 28.75 29.22 1pqn h GLU 43 CO -0.31 0.37 -1.10 0.28 -1.16 0.00 0.00 179.01 177.09 1pqn h VAL 44 N 0.58 1.35 -0.82 3.13 2.07 0.19 -3.29 116.25 119.45 1pqn h VAL 44 Ca 0.39 -2.49 0.20 0.00 0.82 0.00 0.00 66.70 65.62 1pqn h VAL 44 Cb 0.69 2.57 -0.13 0.00 -1.52 0.00 0.00 31.29 32.89 1pqn h VAL 44 CO -0.15 0.75 0.16 0.25 0.02 0.00 0.00 177.57 178.60 1pqn h LEU 45 N 0.26 -0.11 -0.85 2.57 7.12 0.23 0.50 115.31 125.03 1pqn h LEU 45 Ca -0.13 0.19 -0.05 0.00 0.13 0.00 0.00 57.88 58.02 1pqn h LEU 45 Cb 1.76 0.28 -0.03 0.00 -0.53 0.00 0.00 40.66 42.14 1pqn h LEU 45 CO 0.20 -0.14 0.23 0.22 -0.13 0.00 0.00 178.44 178.82 1pqn h TYR 46 N 0.19 1.11 -0.38 1.25 5.03 -1.57 0.19 116.97 122.78 1pqn h TYR 46 Ca 0.49 -0.10 0.00 0.00 2.58 0.00 0.00 58.73 61.70 1pqn h TYR 46 Cb 0.93 -0.33 0.00 0.00 1.55 0.00 0.00 36.73 38.89 1pqn h TYR 46 CO -0.32 0.87 0.00 0.45 -1.32 0.00 0.00 178.16 177.85 1pqn n SER 47 N -4.26 2.03 -2.43 -2.11 2.88 0.11 -4.08 113.62 105.75 1pqn n SER 47 Ca 0.06 -2.00 -0.02 0.00 -1.33 0.00 0.00 58.87 55.58 1pqn n SER 47 Cb 0.22 -0.25 0.08 0.00 -0.75 0.00 0.00 64.21 63.50 1pqn n SER 47 CO 0.00 0.00 0.00 2.30 -1.23 0.00 0.00 175.04 176.11 1pqn n ILE 48 N 0.61 0.29 -0.00 2.46 -5.35 0.14 -4.83 119.36 112.68 1pqn n ILE 48 Ca 0.13 -1.31 -0.02 0.00 -0.27 0.00 0.00 62.75 61.28 1pqn n ILE 48 Cb 0.32 1.01 -0.01 0.00 -1.74 0.00 0.00 39.64 39.22 1pqn n ILE 48 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1pqn n ALA 49 N -1.03 1.95 -0.16 -1.28 0.00 0.60 -4.67 120.51 115.92 1pqn n ALA 49 Ca -0.12 -0.20 0.29 0.00 0.00 0.00 0.00 53.44 53.41 1pqn n ALA 49 Cb 0.85 0.07 0.68 0.00 0.00 0.00 0.00 19.45 21.05 1pqn n ALA 49 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1pqn h GLU 50 N -0.17 0.00 -0.85 0.00 3.07 -1.82 0.90 114.58 115.71 1pqn h GLU 50 Ca 0.00 0.00 0.20 0.00 -0.50 0.00 0.00 59.36 59.06 1pqn h GLU 50 Cb 0.17 0.00 -0.12 0.00 -0.84 0.00 0.00 28.75 27.95 1pqn h GLU 50 CO 0.00 0.00 0.30 1.57 -1.40 0.00 0.00 179.01 179.48 1pqn h LYS 51 N 0.00 0.32 0.00 2.33 2.10 -1.94 -3.32 116.57 116.05 1pqn h LYS 51 Ca 0.43 -0.02 -0.11 0.00 -2.00 0.00 0.00 60.65 58.96 1pqn h LYS 51 Cb 2.08 -0.07 -0.14 0.00 -0.90 0.00 0.00 32.23 33.20 1pqn h LYS 51 CO -0.00 0.21 -0.35 1.33 -2.00 0.00 0.00 179.45 178.64 1pqn n VAL 52 N -5.11 0.00 -0.01 0.07 0.24 -0.28 -4.94 118.33 108.30 1pqn n VAL 52 Ca 0.20 -0.14 0.23 0.00 -2.04 0.00 0.00 64.34 62.59 1pqn n VAL 52 Cb 0.60 0.47 0.71 0.00 -1.47 0.00 0.00 33.84 34.15 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 0.14 0.00 0.00 7.34 3.11 0.65 0.59 116.57 128.39 1pqn h LYS 53 Ca -0.39 0.00 -0.15 0.00 -2.81 0.00 0.00 60.65 57.30 1pqn h LYS 53 Cb 1.40 0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 32.61 1pqn h LYS 53 CO -0.17 0.00 -0.72 -0.91 -2.81 0.00 0.00 179.45 174.84 1pqn h ASN 54 N 0.00 0.00 0.06 4.20 2.35 -1.86 -3.35 115.58 116.98 1pqn h ASN 54 Ca 0.29 0.00 -0.29 0.00 -0.55 0.00 0.00 56.30 55.74 1pqn h ASN 54 Cb 1.45 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 39.79 1pqn h ASN 54 CO -0.00 0.72 -1.59 -0.26 -1.65 0.00 0.00 177.43 174.65 1pqn h PHE 55 N 0.00 0.25 -1.93 1.19 -1.00 -0.32 -3.44 116.94 111.69 1pqn h PHE 55 Ca -0.01 -0.18 -0.48 0.00 2.81 0.00 0.00 57.97 60.11 1pqn h PHE 55 Cb 1.51 -0.01 -0.03 0.00 3.61 0.00 0.00 35.95 41.03 1pqn h PHE 55 CO 0.00 1.62 -0.44 0.00 -1.61 0.00 0.00 178.31 177.89 1pqn s ALA 56 N -2.46 3.88 -0.08 2.45 0.00 0.70 -0.23 121.76 126.03 1pqn s ALA 56 Ca -0.25 -1.54 -0.03 0.00 0.00 0.00 0.00 51.96 50.14 1pqn s ALA 56 Cb 0.06 -1.34 0.04 0.00 0.00 0.00 0.00 23.12 21.88 1pqn s ALA 56 CO 0.68 0.06 0.15 0.14 0.00 0.00 0.00 175.76 176.80 1pqn s VAL 57 N -2.22 -0.19 0.28 0.00 -7.23 -0.97 -4.49 120.40 105.58 1pqn s VAL 57 Ca 0.40 0.30 0.08 0.00 -1.81 0.00 0.00 61.98 60.95 1pqn s VAL 57 Cb -0.07 -0.28 -0.04 0.00 0.56 0.00 0.00 36.38 36.56 1pqn s VAL 57 CO 0.27 0.12 0.16 -0.51 -0.31 0.00 0.00 175.10 174.84 1pqn s ILE 58 N 1.93 3.83 -0.18 -0.62 2.07 -1.26 -0.47 121.20 126.49 1pqn s ILE 58 Ca -0.01 -1.57 -0.27 0.00 -1.41 0.00 0.00 60.65 57.39 1pqn s ILE 58 Cb -0.12 -3.16 0.07 0.00 0.13 0.00 0.00 42.46 39.38 1pqn s ILE 58 CO -0.06 -0.30 0.71 -0.31 -1.91 0.00 0.00 174.94 173.07 1pqn s TYR 59 N -2.25 -0.73 0.28 3.50 2.02 -0.78 -4.57 117.35 114.82 1pqn s TYR 59 Ca 0.35 1.60 -0.08 0.00 -0.37 0.00 0.00 57.07 58.57 1pqn s TYR 59 Cb -0.06 0.33 -0.06 0.00 -0.40 0.00 0.00 41.96 41.76 1pqn s TYR 59 CO 0.24 -0.47 0.59 -0.51 -1.57 0.00 0.00 175.55 173.82 1pqn s LEU 60 N -0.26 4.08 -0.13 -1.29 2.01 -1.07 -2.62 118.68 119.40 1pqn s LEU 60 Ca -0.04 0.88 -0.04 0.00 0.01 0.00 0.00 54.13 54.94 1pqn s LEU 60 Cb -0.03 -3.68 0.06 0.00 0.01 0.00 0.00 46.19 42.55 1pqn s LEU 60 CO 0.05 -0.17 0.16 -0.69 1.01 0.00 0.00 176.35 176.70 1pqn s VAL 61 N -2.00 -0.23 -0.25 -1.59 1.01 -0.99 -1.79 120.40 114.56 1pqn s VAL 61 Ca 0.47 0.13 -0.16 0.00 0.00 0.00 0.00 61.98 62.42 1pqn s VAL 61 Cb -0.11 -0.45 -0.04 0.00 0.00 0.00 0.00 36.38 35.79 1pqn s VAL 61 CO 0.26 -0.03 0.41 -1.81 0.00 0.00 0.00 175.10 173.93 1pqn s ASP 62 N 2.26 6.35 0.11 3.32 1.11 -1.26 -2.56 116.67 126.01 1pqn s ASP 62 Ca 0.04 0.41 0.16 0.00 0.18 0.00 0.00 52.55 53.34 1pqn s ASP 62 Cb -0.14 -2.23 0.69 0.00 1.07 0.00 0.00 42.92 42.31 1pqn s ASP 62 CO -0.08 -0.17 1.49 -0.38 1.18 0.00 0.00 175.17 177.21 1pqn n ILE 63 N 4.88 1.10 0.04 0.77 5.41 -1.26 -0.03 119.36 130.28 1pqn n ILE 63 Ca -0.07 0.33 -0.21 0.00 1.00 0.00 0.00 62.75 63.80 1pqn n ILE 63 Cb 0.51 -1.20 -0.14 0.00 -0.71 0.00 0.00 39.64 38.09 1pqn n ILE 63 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 176.55 177.29 1pqn h THR 64 N 0.00 0.84 0.04 1.39 2.02 -1.92 -3.41 112.91 111.88 1pqn h THR 64 Ca 0.00 -2.50 -0.28 0.00 0.77 0.00 0.00 66.41 64.41 1pqn h THR 64 Cb 0.22 2.65 -0.03 0.00 -1.74 0.00 0.00 68.15 69.25 1pqn h THR 64 CO 0.00 0.85 -1.51 1.05 0.37 0.00 0.00 175.52 176.28 1pqn h GLU 65 N 0.08 0.09 -5.59 6.66 4.11 -1.90 -3.45 114.58 114.59 1pqn h GLU 65 Ca -0.36 -0.15 -0.64 0.00 0.07 0.00 0.00 59.36 58.29 1pqn h GLU 65 Cb 2.06 0.06 -0.14 0.00 0.50 0.00 0.00 28.75 31.23 1pqn h GLU 65 CO 0.14 1.07 0.23 0.08 0.07 0.00 0.00 179.01 180.60 1pqn s VAL 66 N -2.43 4.78 -0.88 -1.06 1.01 0.96 -4.86 120.40 117.92 1pqn s VAL 66 Ca -0.27 0.41 -0.24 0.00 0.00 0.00 0.00 61.98 61.89 1pqn s VAL 66 Cb 0.06 -4.21 -0.18 0.00 0.00 0.00 0.00 36.38 32.05 1pqn s VAL 66 CO 0.65 -0.55 2.21 -2.65 0.00 0.00 0.00 175.10 174.76 1pqn n PRO 67 N 6.37 0.31 0.00 2.72 -0.02 -1.26 -4.40 135.00 138.73 1pqn n PRO 67 Ca 0.00 -1.08 0.00 0.00 -2.02 0.00 0.00 63.50 60.40 1pqn n PRO 67 Cb 0.48 -3.48 0.00 0.00 -0.02 0.00 0.00 33.50 30.48 1pqn n PRO 67 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 1pqn n ASP 68 N 17.66 0.00 -1.76 2.55 8.00 -1.26 -4.93 116.55 136.80 1pqn n ASP 68 Ca 0.44 0.58 -0.01 0.00 0.71 0.00 0.00 54.79 56.52 1pqn n ASP 68 Cb 0.43 -0.43 0.02 0.00 -0.02 0.00 0.00 41.12 41.11 1pqn n ASP 68 CO 0.00 0.00 0.00 2.22 -0.39 0.00 0.00 177.20 179.03 1pqn n PHE 69 N -1.80 -0.31 0.40 1.24 1.16 -1.26 -5.05 117.46 111.84 1pqn n PHE 69 Ca 0.00 -0.30 -0.16 0.00 -1.87 0.00 0.00 57.45 55.12 1pqn n PHE 69 Cb 0.00 0.74 -0.08 0.00 -1.61 0.00 0.00 39.48 38.54 1pqn n PHE 69 CO 0.00 0.00 0.00 -0.91 -1.87 0.00 0.00 176.76 173.98 1pqn h ASN 70 N 0.24 -0.93 0.00 5.98 2.35 -1.91 -3.41 115.58 117.90 1pqn h ASN 70 Ca -0.12 0.04 0.00 0.00 -0.55 0.00 0.00 56.30 55.67 1pqn h ASN 70 Cb 1.06 0.25 0.00 0.00 0.05 0.00 0.00 38.32 39.68 1pqn h ASN 70 CO -0.05 -0.63 0.00 0.29 -1.65 0.00 0.00 177.43 175.39 1pqn n LYS 71 N -4.88 0.00 -0.02 0.81 4.76 -1.26 -1.97 118.16 115.60 1pqn n LYS 71 Ca -0.13 0.00 -0.04 0.00 -2.87 0.00 0.00 58.31 55.27 1pqn n LYS 71 Cb 0.42 0.00 -0.01 0.00 -1.84 0.00 0.00 35.03 33.59 1pqn n LYS 71 CO 0.00 0.00 0.00 -1.33 -1.37 0.00 0.00 177.40 174.70 1pqn n MET 72 N 0.00 0.25 -0.99 1.97 2.81 -1.26 -4.97 117.12 114.93 1pqn n MET 72 Ca 0.00 0.10 -0.07 0.00 -1.81 0.00 0.00 57.70 55.92 1pqn n MET 72 Cb 0.00 -0.90 -0.06 0.00 -0.71 0.00 0.00 33.22 31.55 1pqn n MET 72 CO 0.00 0.00 0.00 0.66 1.51 0.00 0.00 175.97 178.14 1pqn n TYR 73 N -3.79 -0.02 -0.32 2.03 4.01 -1.12 -4.97 117.16 112.98 1pqn n TYR 73 Ca -0.07 -0.48 0.28 0.00 -0.16 0.00 0.00 57.90 57.48 1pqn n TYR 73 Cb 0.24 0.50 0.62 0.00 -0.31 0.00 0.00 39.34 40.38 1pqn n TYR 73 CO 0.00 0.00 0.00 1.49 -0.46 0.00 0.00 176.86 177.89 1pqn h GLU 74 N 0.01 0.21 -5.17 -0.72 4.22 -1.63 -3.30 114.58 108.21 1pqn h GLU 74 Ca -0.54 -0.01 -0.35 0.00 0.08 0.00 0.00 59.36 58.54 1pqn h GLU 74 Cb 1.36 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.56 1pqn h GLU 74 CO -0.27 0.14 1.14 -0.11 -2.18 0.00 0.00 179.01 177.72 1pqn n LEU 75 N -4.45 2.78 -0.05 1.64 0.00 -1.26 -4.36 117.00 111.30 1pqn n LEU 75 Ca 0.26 -2.87 -0.05 0.00 0.00 0.00 0.00 56.01 53.35 1pqn n LEU 75 Cb 1.04 -1.52 -0.08 0.00 0.00 0.00 0.00 43.42 42.87 1pqn n LEU 75 CO 0.31 -1.91 -0.83 0.00 0.00 0.00 0.00 177.39 174.97 1pqn n TYR 76 N 13.69 0.00 -2.95 1.96 0.18 -1.24 -4.99 117.16 123.81 1pqn n TYR 76 Ca 0.45 0.00 -0.40 0.00 1.88 0.00 0.00 57.90 59.83 1pqn n TYR 76 Cb 0.45 -0.49 -0.05 0.00 -0.38 0.00 0.00 39.34 38.87 1pqn n TYR 76 CO 0.00 0.00 0.00 -0.51 -2.08 0.00 0.00 176.86 174.27 1pqn s ASP 77 N -4.32 7.25 0.07 9.48 1.01 -1.26 -5.00 116.67 123.90 1pqn s ASP 77 Ca -0.06 1.49 -0.29 0.00 0.71 0.00 0.00 52.55 54.40 1pqn s ASP 77 Cb 0.03 -2.48 -0.14 0.00 1.01 0.00 0.00 42.92 41.34 1pqn s ASP 77 CO 0.39 0.01 1.45 -0.65 0.21 0.00 0.00 175.17 176.58 1pqn h PRO 78 N 5.64 -0.76 -3.44 8.23 0.11 -1.94 -3.47 132.00 136.36 1pqn h PRO 78 Ca -0.44 0.05 -0.03 0.00 0.11 0.00 0.00 66.00 65.70 1pqn h PRO 78 Cb 1.21 0.17 -0.09 0.00 0.11 0.00 0.00 31.00 32.40 1pqn h PRO 78 CO 0.71 -0.51 -0.02 0.00 -0.21 0.00 0.00 178.00 177.97 1pqn s THR 80 N -3.95 0.00 0.28 0.00 -1.32 0.96 -3.95 115.64 107.66 1pqn s THR 80 Ca 0.16 0.00 0.10 0.00 -1.21 0.00 0.00 61.69 60.74 1pqn s THR 80 Cb -0.02 -1.00 -0.05 0.00 -1.51 0.00 0.00 72.50 69.93 1pqn s THR 80 CO 0.05 0.00 -0.05 -0.69 -2.21 0.00 0.00 174.62 171.72 1pqn s VAL 81 N -2.31 3.07 -0.13 5.08 1.01 -1.23 -0.79 120.40 125.11 1pqn s VAL 81 Ca 0.01 -2.05 -0.17 0.00 0.00 0.00 0.00 61.98 59.78 1pqn s VAL 81 Cb -0.01 -2.70 0.04 0.00 0.00 0.00 0.00 36.38 33.72 1pqn s VAL 81 CO -0.04 -0.35 0.45 -0.04 0.00 0.00 0.00 175.10 175.12 1pqn s MET 82 N -3.64 0.61 0.04 2.72 -1.94 -0.61 -4.82 119.30 111.66 1pqn s MET 82 Ca 0.32 0.44 0.03 0.00 -1.71 0.00 0.00 55.69 54.76 1pqn s MET 82 Cb -0.05 0.29 -0.04 0.00 2.01 0.00 0.00 34.83 37.04 1pqn s MET 82 CO 0.19 -0.11 0.01 -0.06 -0.01 0.00 0.00 175.02 175.04 1pqn s PHE 83 N -0.20 3.06 -0.00 -0.03 0.08 -1.07 -0.13 117.98 119.68 1pqn s PHE 83 Ca -0.04 0.04 0.00 0.00 0.12 0.00 0.00 56.93 57.06 1pqn s PHE 83 Cb -0.03 -1.61 0.00 0.00 -0.57 0.00 0.00 43.02 40.81 1pqn s PHE 83 CO 0.02 0.48 -0.01 -0.06 -0.10 0.00 0.00 175.22 175.54 1pqn s PHE 84 N -1.21 0.16 -0.05 0.36 0.40 0.14 -0.57 117.98 117.21 1pqn s PHE 84 Ca 0.23 -0.02 -0.06 0.00 -0.60 0.00 0.00 56.93 56.48 1pqn s PHE 84 Cb -0.12 -0.13 0.01 0.00 0.51 0.00 0.00 43.02 43.30 1pqn s PHE 84 CO 0.15 -0.02 0.15 0.12 0.70 0.00 0.00 175.22 176.33 1pqn s PHE 85 N 0.08 -0.12 -1.27 0.36 2.19 -0.35 -1.42 117.98 117.45 1pqn s PHE 85 Ca -0.01 0.29 -0.06 0.00 0.33 0.00 0.00 56.93 57.49 1pqn s PHE 85 Cb -0.02 0.03 0.04 0.00 -1.31 0.00 0.00 43.02 41.76 1pqn s PHE 85 CO -0.00 -0.13 0.37 0.54 1.83 0.00 0.00 175.22 177.82 1pqn n ARG 86 N 2.62 -3.32 -3.35 10.12 1.74 -1.26 -0.65 116.66 122.56 1pqn n ARG 86 Ca -0.15 0.60 -0.19 0.00 -0.77 0.00 0.00 57.85 57.34 1pqn n ARG 86 Cb 0.58 -5.30 0.07 0.00 -1.02 0.00 0.00 32.46 26.78 1pqn n ARG 86 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 1pqn n ASN 87 N -2.19 -5.07 -3.80 0.55 5.15 -1.26 -5.02 115.26 103.62 1pqn n ASN 87 Ca -0.07 -0.44 -0.13 0.00 -0.60 0.00 0.00 54.58 53.34 1pqn n ASN 87 Cb 0.58 -4.17 -0.12 0.00 -0.53 0.00 0.00 39.78 35.54 1pqn n ASN 87 CO 0.00 0.00 0.00 -0.75 1.40 0.00 0.00 177.26 177.91 1pqn s LYS 88 N -5.93 0.24 0.54 1.20 2.20 0.18 -4.89 119.74 113.28 1pqn s LYS 88 Ca 0.41 0.29 -0.21 0.00 -0.36 0.00 0.00 55.97 56.10 1pqn s LYS 88 Cb -0.18 0.12 -0.05 0.00 -1.51 0.00 0.00 37.83 36.21 1pqn s LYS 88 CO 0.59 -0.03 1.27 -3.38 -0.36 0.00 0.00 175.35 173.43 1pqn s HIS 89 N 0.11 2.47 -0.13 4.03 -3.43 -1.26 -1.21 115.29 115.86 1pqn s HIS 89 Ca -0.00 1.46 -0.18 0.00 -0.80 0.00 0.00 55.06 55.53 1pqn s HIS 89 Cb -0.01 -3.60 0.05 0.00 -1.43 0.00 0.00 32.58 27.58 1pqn s HIS 89 CO 0.00 -2.35 0.48 -1.50 -2.00 0.00 0.00 174.74 169.37 1pqn s ILE 90 N -1.44 0.01 0.00 -5.38 1.10 0.26 -4.83 121.20 110.92 1pqn s ILE 90 Ca 0.71 -0.09 0.00 0.00 -0.51 0.00 0.00 60.65 60.76 1pqn s ILE 90 Cb -0.35 -0.71 0.00 0.00 0.15 0.00 0.00 42.46 41.55 1pqn s ILE 90 CO 0.40 -0.05 0.00 0.80 -2.11 0.00 0.00 174.94 173.98 1pqn n MET 91 N 2.27 0.86 -0.56 3.50 1.56 -1.26 -2.60 117.12 120.88 1pqn n MET 91 Ca -0.16 0.00 0.00 0.00 -0.27 0.00 0.00 57.70 57.27 1pqn n MET 91 Cb 0.57 0.00 0.00 0.00 2.15 0.00 0.00 33.22 35.94 1pqn n MET 91 CO 0.00 0.00 0.00 -0.89 -0.73 0.00 0.00 175.97 174.35 1pqn n ILE 92 N -1.11 -2.52 -3.96 1.12 2.08 -1.26 -4.02 119.36 109.70 1pqn n ILE 92 Ca 0.00 0.84 -0.05 0.00 0.56 0.00 0.00 62.75 64.11 1pqn n ILE 92 Cb 0.00 -1.24 -0.02 0.00 -0.75 0.00 0.00 39.64 37.63 1pqn n ILE 92 CO 0.00 0.00 0.00 0.47 0.56 0.00 0.00 176.55 177.58 1pqn n ASP 93 N -0.85 -0.23 0.24 4.38 8.00 -1.26 -3.44 116.55 123.39 1pqn n ASP 93 Ca 0.00 -1.54 0.09 0.00 0.71 0.00 0.00 54.79 54.05 1pqn n ASP 93 Cb 0.00 0.49 0.64 0.00 -0.02 0.00 0.00 41.12 42.24 1pqn n ASP 93 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 1pqn h LEU 94 N 0.00 0.00 -9.90 0.64 3.38 -1.94 -3.42 115.31 104.07 1pqn h LEU 94 Ca -0.06 -0.00 -0.62 0.00 0.09 0.00 0.00 57.88 57.29 1pqn h LEU 94 Cb 0.31 -0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.01 1pqn h LEU 94 CO 0.09 0.00 -0.50 -0.83 0.09 0.00 0.00 178.44 177.29 1pqn s GLY 95 N -4.06 2.19 0.00 0.83 0.00 -1.26 -3.34 107.32 101.67 1pqn s GLY 95 Ca -0.05 -0.84 -0.00 0.00 0.00 0.00 0.00 44.72 43.83 1pqn s GLY 95 CO 0.67 -0.82 0.68 -0.84 0.00 0.00 0.00 173.10 172.80 1pqn h THR 96 N 2.11 0.00 0.00 0.90 2.02 -1.88 -3.47 112.91 112.60 1pqn h THR 96 Ca -0.45 -0.01 0.00 0.00 0.77 0.00 0.00 66.41 66.72 1pqn h THR 96 Cb 1.16 0.00 0.00 0.00 -1.74 0.00 0.00 68.15 67.57 1pqn h THR 96 CO 0.76 0.00 0.00 0.61 0.37 0.00 0.00 175.52 177.26 1pqn n GLY 97 N -0.04 0.00 0.28 2.16 0.00 -1.26 -4.90 105.19 101.43 1pqn n GLY 97 Ca -0.00 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.08 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 0.20 -0.01 1.61 4.21 -1.96 -3.31 115.58 116.32 1pqn h ASN 98 Ca 0.00 -0.01 -0.15 0.00 1.21 0.00 0.00 56.30 57.36 1pqn h ASN 98 Cb 0.00 -0.05 -0.19 0.00 -1.12 0.00 0.00 38.32 36.96 1pqn h ASN 98 CO 0.00 0.16 -0.45 0.59 -1.29 0.00 0.00 177.43 176.44 1pqn n ASN 99 N -4.50 -0.61 0.00 5.81 3.02 -1.26 -5.07 115.26 112.66 1pqn n ASN 99 Ca -0.00 -2.02 0.00 0.00 -0.03 0.00 0.00 54.58 52.52 1pqn n ASN 99 Cb 0.09 0.21 0.00 0.00 -0.61 0.00 0.00 39.78 39.46 1pqn n ASN 99 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1pqn n ASN 100 N -0.09 0.00 -4.53 6.41 3.02 -1.25 -4.74 115.26 114.09 1pqn n ASN 100 Ca -0.20 0.00 -0.38 0.00 -0.03 0.00 0.00 54.58 53.98 1pqn n ASN 100 Cb 0.81 0.00 -0.09 0.00 -0.61 0.00 0.00 39.78 39.88 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 0.00 0.51 -1.67 3.52 5.02 -1.26 -4.79 118.16 119.48 1pqn n LYS 101 Ca 0.00 -0.02 -0.42 0.00 -2.02 0.00 0.00 58.31 55.84 1pqn n LYS 101 Cb 0.00 -2.48 -0.01 0.00 -0.02 0.00 0.00 35.03 32.52 1pqn n LYS 101 CO 0.00 0.00 0.00 -0.89 -0.52 0.00 0.00 177.40 175.99 1pqn n ILE 102 N 7.73 3.17 -0.07 -0.18 -0.00 -1.26 -4.32 119.36 124.43 1pqn n ILE 102 Ca 0.52 -2.80 -0.13 0.00 -0.00 0.00 0.00 62.75 60.33 1pqn n ILE 102 Cb 0.29 -2.54 -0.05 0.00 -0.00 0.00 0.00 39.64 37.34 1pqn n ILE 102 CO 0.00 0.00 0.00 0.59 -0.00 0.00 0.00 176.55 177.14 1pqn n ASN 103 N 6.55 1.56 -4.61 4.38 3.02 -1.25 -3.56 115.26 121.35 1pqn n ASN 103 Ca 0.51 0.10 -0.41 0.00 -0.03 0.00 0.00 54.58 54.75 1pqn n ASN 103 Cb 0.40 -0.35 -0.06 0.00 -0.61 0.00 0.00 39.78 39.15 1pqn n ASN 103 CO 0.00 0.00 0.00 0.26 -2.62 0.00 0.00 177.26 174.90 1pqn s TRP 104 N -2.26 3.23 -0.06 3.10 0.51 -1.26 -4.50 118.94 117.70 1pqn s TRP 104 Ca -0.19 0.67 0.06 0.00 -2.12 0.00 0.00 56.10 54.52 1pqn s TRP 104 Cb 0.07 -2.99 -0.01 0.00 -0.81 0.00 0.00 33.47 29.73 1pqn s TRP 104 CO 0.26 -0.45 -0.25 0.00 -0.51 0.00 0.00 176.95 176.00 1pqn s ALA 105 N 2.63 2.15 -0.33 0.98 0.00 -1.26 -5.00 121.76 120.93 1pqn s ALA 105 Ca 0.26 -1.03 0.07 0.00 0.00 0.00 0.00 51.96 51.26 1pqn s ALA 105 Cb -0.15 -0.69 0.27 0.00 0.00 0.00 0.00 23.12 22.56 1pqn s ALA 105 CO 0.11 0.40 1.24 -0.12 0.00 0.00 0.00 175.76 177.39 1pqn n MET 106 N 3.03 0.86 -0.12 0.00 0.00 -1.26 -4.79 117.12 114.84 1pqn n MET 106 Ca -0.18 -1.26 0.01 0.00 0.00 0.00 0.00 57.70 56.27 1pqn n MET 106 Cb 0.52 0.06 0.01 0.00 0.00 0.00 0.00 33.22 33.81 1pqn n MET 106 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 175.97 176.36 1pqn n GLU 107 N -0.70 0.69 -0.76 2.12 4.71 -1.26 -5.07 120.64 120.37 1pqn n GLU 107 Ca -0.12 -0.99 -0.29 0.00 -0.01 0.00 0.00 57.16 55.75 1pqn n GLU 107 Cb 0.77 -0.68 -0.04 0.00 -1.01 0.00 0.00 31.44 30.48 1pqn n GLU 107 CO 0.00 0.00 0.00 -3.47 0.09 0.00 0.00 177.13 173.75 1pqn n ASP 108 N -0.22 -0.09 0.00 1.62 -0.08 -1.26 0.28 116.55 116.80 1pqn n ASP 108 Ca 0.01 0.59 0.00 0.00 -1.51 0.00 0.00 54.79 53.89 1pqn n ASP 108 Cb 0.51 -0.47 0.00 0.00 2.34 0.00 0.00 41.12 43.50 1pqn n ASP 108 CO 0.00 0.00 0.00 1.17 0.12 0.00 0.00 177.20 178.49 1pqn n LYS 109 N 0.73 0.00 0.00 -0.67 4.81 -1.26 -4.77 118.16 117.00 1pqn n LYS 109 Ca 0.10 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.54 1pqn n LYS 109 Cb 0.05 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.10 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 0.25 1.64 1.13 0.14 -4.03 117.38 116.51 1pqn n GLN 110 Ca 0.00 0.00 -0.17 0.00 -1.94 0.00 0.00 57.00 54.89 1pqn n GLN 110 Cb 0.00 -0.18 -0.08 0.00 0.11 0.00 0.00 30.24 30.09 1pqn n GLN 110 CO 0.00 0.00 0.00 1.49 -1.44 0.00 0.00 177.06 177.11 1pqn h GLU 111 N 0.00 -0.82 -0.15 -1.09 4.81 -1.77 -1.39 114.58 114.18 1pqn h GLU 111 Ca 0.00 0.06 0.03 0.00 -0.13 0.00 0.00 59.36 59.31 1pqn h GLU 111 Cb 0.00 0.19 -0.05 0.00 0.63 0.00 0.00 28.75 29.52 1pqn h GLU 111 CO 0.00 -0.54 -0.40 0.52 -0.73 0.00 0.00 179.01 177.86 1pqn h MET 112 N -0.85 -0.37 -1.04 1.92 2.86 -1.74 0.44 114.93 116.14 1pqn h MET 112 Ca -0.04 0.03 0.27 0.00 -2.06 0.00 0.00 59.70 57.90 1pqn h MET 112 Cb 0.76 0.08 -0.10 0.00 0.06 0.00 0.00 31.60 32.40 1pqn h MET 112 CO -0.07 -0.25 0.66 0.28 1.06 0.00 0.00 176.91 178.59 1pqn h VAL 113 N -0.39 0.50 -0.13 -2.22 2.07 -1.68 0.27 116.25 114.68 1pqn h VAL 113 Ca 0.03 -0.15 -0.10 0.00 0.82 0.00 0.00 66.70 67.30 1pqn h VAL 113 Cb 0.48 0.04 0.00 0.00 -1.52 0.00 0.00 31.29 30.29 1pqn h VAL 113 CO -0.35 0.08 -0.32 -0.78 0.02 0.00 0.00 177.57 176.22 1pqn h ASP 114 N 0.43 0.50 -0.16 0.57 3.58 0.15 -2.84 116.42 118.65 1pqn h ASP 114 Ca 0.62 -0.58 -0.04 0.00 0.42 0.00 0.00 57.03 57.45 1pqn h ASP 114 Cb 1.49 -0.14 -0.00 0.00 1.72 0.00 0.00 39.33 42.39 1pqn h ASP 114 CO -0.35 0.99 -0.07 -0.29 -2.88 0.00 0.00 179.24 176.64 1pqn h ILE 115 N 0.03 1.31 -0.92 2.25 6.09 0.17 -2.82 117.51 123.62 1pqn h ILE 115 Ca -0.00 -1.09 0.07 0.00 -1.37 0.00 0.00 64.86 62.47 1pqn h ILE 115 Cb 0.92 1.70 -0.07 0.00 0.47 0.00 0.00 36.82 39.85 1pqn h ILE 115 CO 0.07 0.32 0.57 0.40 -3.07 0.00 0.00 178.15 176.44 1pqn h ILE 116 N -0.00 1.03 -0.70 2.19 2.04 -0.66 -0.52 117.51 120.89 1pqn h ILE 116 Ca 0.04 -0.35 -0.01 0.00 1.00 0.00 0.00 64.86 65.54 1pqn h ILE 116 Cb 0.53 -0.08 -0.03 0.00 -0.74 0.00 0.00 36.82 36.50 1pqn h ILE 116 CO 0.02 0.19 0.41 -0.08 0.00 0.00 0.00 178.15 178.69 1pqn h GLU 117 N 1.02 0.95 -0.26 2.37 4.81 -1.46 0.35 114.58 122.37 1pqn h GLU 117 Ca 0.41 -0.09 -0.03 0.00 -0.13 0.00 0.00 59.36 59.51 1pqn h GLU 117 Cb 0.22 -0.20 -0.01 0.00 0.63 0.00 0.00 28.75 29.39 1pqn h GLU 117 CO -0.19 0.69 0.03 1.15 -0.73 0.00 0.00 179.01 179.96 1pqn h THR 118 N 0.95 1.24 -0.54 0.32 2.02 -1.06 -1.78 112.91 114.06 1pqn h THR 118 Ca 0.25 -0.82 -0.10 0.00 0.77 0.00 0.00 66.41 66.51 1pqn h THR 118 Cb -0.01 1.28 -0.02 0.00 -1.74 0.00 0.00 68.15 67.65 1pqn h THR 118 CO -0.05 0.26 -0.06 0.58 0.37 0.00 0.00 175.52 176.62 1pqn h VAL 119 N 0.23 1.26 0.01 3.16 2.07 -0.88 0.84 116.25 122.94 1pqn h VAL 119 Ca 0.08 -1.19 -0.00 0.00 0.82 0.00 0.00 66.70 66.41 1pqn h VAL 119 Cb 0.36 0.91 0.00 0.00 -1.52 0.00 0.00 31.29 31.04 1pqn h VAL 119 CO 0.01 0.42 -0.00 0.22 0.02 0.00 0.00 177.57 178.23 1pqn h TYR 120 N 0.87 -0.01 -0.50 1.57 3.20 -0.20 0.86 116.97 122.77 1pqn h TYR 120 Ca 0.15 -0.00 0.09 0.00 3.14 0.00 0.00 58.73 62.10 1pqn h TYR 120 Cb 0.60 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 38.84 1pqn h TYR 120 CO 0.04 -0.01 0.34 0.00 -1.64 0.00 0.00 178.16 176.89 1pqn h ARG 121 N -0.01 0.30 -0.03 1.82 2.47 -1.42 -2.45 114.38 115.06 1pqn h ARG 121 Ca -0.00 -0.02 -0.08 0.00 -1.26 0.00 0.00 59.98 58.62 1pqn h ARG 121 Cb 0.01 -0.07 0.00 0.00 -1.65 0.00 0.00 29.97 28.27 1pqn h ARG 121 CO 0.00 0.20 -0.28 0.78 0.56 0.00 0.00 179.97 181.23 1pqn h GLY 122 N 0.31 0.26 -4.92 0.04 0.00 -0.79 -3.32 103.07 94.65 1pqn h GLY 122 Ca 0.23 -0.41 -0.58 0.00 0.00 0.00 0.00 47.33 46.57 1pqn h GLY 122 CO -0.05 0.36 1.13 0.00 0.00 0.00 0.00 176.54 177.98 1pqn n ALA 123 N -2.52 6.60 0.17 3.60 0.00 0.30 -3.97 120.51 124.69 1pqn n ALA 123 Ca -0.09 -3.38 -0.07 0.00 0.00 0.00 0.00 53.44 49.90 1pqn n ALA 123 Cb 0.50 -2.39 -0.03 0.00 0.00 0.00 0.00 19.45 17.52 1pqn n ALA 123 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pqn h ARG 124 N 3.60 -0.46 0.00 0.00 2.47 -1.64 -3.45 114.38 114.90 1pqn h ARG 124 Ca 0.50 0.03 0.00 0.00 -1.26 0.00 0.00 59.98 59.25 1pqn h ARG 124 Cb 0.60 0.10 0.00 0.00 -1.65 0.00 0.00 29.97 29.02 1pqn h ARG 124 CO 1.08 -0.30 -0.41 1.63 0.56 0.00 0.00 179.97 182.53 1pqn n LYS 125 N -4.08 0.00 0.00 0.04 4.76 -1.26 -5.01 118.16 112.61 1pqn n LYS 125 Ca -0.06 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.38 1pqn n LYS 125 Cb 0.19 -0.37 0.00 0.00 -1.84 0.00 0.00 35.03 33.01 1pqn n LYS 125 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1pqn n GLY 126 N 2.17 -0.64 2.86 0.72 0.00 -1.26 -5.08 105.19 103.96 1pqn n GLY 126 Ca 0.00 0.07 -0.12 0.00 0.00 0.00 0.00 46.02 45.97 1pqn n GLY 126 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1pqn s ARG 127 N -1.95 0.57 0.00 1.61 0.52 -1.26 -4.99 118.95 113.45 1pqn s ARG 127 Ca 0.00 -0.44 0.27 0.00 -0.52 0.00 0.00 55.73 55.04 1pqn s ARG 127 Cb 0.00 -0.49 0.90 0.00 0.52 0.00 0.00 34.95 35.88 1pqn s ARG 127 CO 0.00 -1.14 1.66 0.41 0.02 0.00 0.00 175.30 176.26