#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 1.63 0.24 0.66 -0.85 -1.26 -5.16 117.35 112.61 1pqn s TYR 3 Ca 0.00 -0.84 -0.01 0.00 -0.52 0.00 0.00 57.07 55.70 1pqn s TYR 3 Cb 0.00 -1.91 0.00 0.00 0.38 0.00 0.00 41.96 40.44 1pqn s TYR 3 CO 0.00 -0.46 0.32 -1.33 -1.52 0.00 0.00 175.55 172.56 1pqn n MET 4 N -1.75 0.46 -1.46 -3.49 2.81 -1.26 -5.09 117.12 107.35 1pqn n MET 4 Ca -0.02 -1.93 -0.47 0.00 -1.81 0.00 0.00 57.70 53.47 1pqn n MET 4 Cb 0.64 1.83 -0.08 0.00 -0.71 0.00 0.00 33.22 34.90 1pqn n MET 4 CO 0.00 0.00 0.00 1.47 1.51 0.00 0.00 175.97 178.95 1pqn n LEU 5 N 0.00 1.74 -4.67 4.03 -0.00 -1.26 -4.87 117.00 111.97 1pqn n LEU 5 Ca 0.01 0.22 -0.42 0.00 -0.00 0.00 0.00 56.01 55.81 1pqn n LEU 5 Cb 0.40 -1.24 -0.03 0.00 -0.00 0.00 0.00 43.42 42.56 1pqn n LEU 5 CO 0.20 -0.89 1.11 -2.16 -0.00 0.00 0.00 177.39 175.65 1pqn s PRO 6 N 7.08 4.27 0.36 1.47 0.04 -1.26 -4.96 135.00 142.00 1pqn s PRO 6 Ca 1.13 1.83 0.08 0.00 0.04 0.00 0.00 61.00 64.08 1pqn s PRO 6 Cb -0.85 -3.70 -0.04 0.00 0.04 0.00 0.00 34.50 29.96 1pqn s PRO 6 CO 0.46 -0.63 0.22 -3.38 0.04 0.00 0.00 177.00 173.71 1pqn s HIS 7 N 2.98 2.74 0.00 0.56 -3.43 -1.26 -2.32 115.29 114.56 1pqn s HIS 7 Ca 0.60 -0.41 0.00 0.00 -0.80 0.00 0.00 55.06 54.45 1pqn s HIS 7 Cb -0.27 -1.81 0.00 0.00 -1.43 0.00 0.00 32.58 29.07 1pqn s HIS 7 CO 0.22 0.20 0.00 1.28 -2.00 0.00 0.00 174.74 174.44 1pqn n LEU 8 N -1.28 2.72 -1.92 5.38 7.99 0.13 -4.79 117.00 125.24 1pqn n LEU 8 Ca -0.01 0.04 -0.20 0.00 -0.01 0.00 0.00 56.01 55.82 1pqn n LEU 8 Cb 0.61 -0.04 -0.06 0.00 -0.11 0.00 0.00 43.42 43.83 1pqn n LEU 8 CO 0.43 -0.04 -0.22 1.57 -1.51 0.00 0.00 177.39 177.62 1pqn n HIS 9 N -0.63 -0.44 -3.65 -1.77 -0.00 -1.26 -4.84 115.22 102.63 1pqn n HIS 9 Ca 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 57.72 57.71 1pqn n HIS 9 Cb 0.00 -3.62 -0.07 0.00 -0.00 0.00 0.00 29.99 26.30 1pqn n HIS 9 CO 0.00 0.00 0.00 1.21 -0.00 0.00 0.00 176.34 177.55 1pqn s ASN 10 N -2.45 -0.02 0.35 0.26 2.47 -1.26 -4.90 114.94 109.39 1pqn s ASN 10 Ca 0.00 0.04 0.05 0.00 0.42 0.00 0.00 52.86 53.36 1pqn s ASN 10 Cb 0.00 0.31 0.65 0.00 -1.45 0.00 0.00 41.25 40.76 1pqn s ASN 10 CO 0.00 -0.01 1.92 1.23 -3.72 0.00 0.00 177.10 176.53 1pqn h GLY 11 N 3.61 0.60 1.72 1.21 0.00 -1.94 -2.05 103.07 106.22 1pqn h GLY 11 Ca -0.27 -0.31 0.01 0.00 0.00 0.00 0.00 47.33 46.76 1pqn h GLY 11 CO 0.20 0.30 0.17 -0.25 0.00 0.00 0.00 176.54 176.95 1pqn h TRP 12 N 0.55 0.27 0.02 5.60 2.91 -1.96 -1.06 115.95 122.28 1pqn h TRP 12 Ca 0.13 0.01 -0.21 0.00 1.13 0.00 0.00 58.89 59.94 1pqn h TRP 12 Cb 0.21 -0.09 -0.02 0.00 -0.51 0.00 0.00 29.16 28.75 1pqn h TRP 12 CO 0.01 0.17 -1.01 1.96 -1.03 0.00 0.00 178.44 178.54 1pqn h GLN 13 N 0.29 0.05 0.28 2.65 1.08 -1.71 -2.23 115.11 115.53 1pqn h GLN 13 Ca 0.10 -0.08 -0.01 0.00 -1.45 0.00 0.00 58.65 57.20 1pqn h GLN 13 Cb 0.03 0.03 0.00 0.00 -0.05 0.00 0.00 27.48 27.49 1pqn h GLN 13 CO -0.02 1.01 -0.14 0.28 -0.95 0.00 0.00 178.83 179.01 1pqn h VAL 14 N 0.02 0.67 -0.05 -0.54 2.07 -0.88 0.29 116.25 117.83 1pqn h VAL 14 Ca -0.03 -0.76 -0.09 0.00 0.82 0.00 0.00 66.70 66.65 1pqn h VAL 14 Cb 1.75 1.03 -0.01 0.00 -1.52 0.00 0.00 31.29 32.54 1pqn h VAL 14 CO 0.14 0.14 -0.37 0.44 0.02 0.00 0.00 177.57 177.93 1pqn h ASP 15 N -0.83 0.11 1.00 0.57 3.32 -1.38 -2.74 116.42 116.47 1pqn h ASP 15 Ca -0.04 -0.04 -0.19 0.00 0.02 0.00 0.00 57.03 56.78 1pqn h ASP 15 Cb 0.51 -0.03 -0.03 0.00 0.22 0.00 0.00 39.33 40.01 1pqn h ASP 15 CO 0.06 0.48 -0.92 -0.61 -1.72 0.00 0.00 179.24 176.53 1pqn h GLN 16 N 0.09 0.00 -0.20 3.56 4.15 -1.42 -3.06 115.11 118.24 1pqn h GLN 16 Ca 0.01 0.00 -0.11 0.00 0.77 0.00 0.00 58.65 59.32 1pqn h GLN 16 Cb 0.70 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.38 1pqn h GLN 16 CO 0.05 0.92 -0.36 0.00 -1.93 0.00 0.00 178.83 177.51 1pqn h ALA 17 N 1.08 1.00 0.00 3.38 0.00 -0.13 0.86 119.26 125.46 1pqn h ALA 17 Ca -0.01 -0.40 -0.19 0.00 0.00 0.00 0.00 54.91 54.30 1pqn h ALA 17 Cb 1.66 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 19.33 1pqn h ALA 17 CO 0.12 0.60 -0.86 0.82 0.00 0.00 0.00 179.25 179.93 1pqn h ILE 18 N 0.37 1.50 0.00 0.00 1.08 -1.54 -3.19 117.51 115.73 1pqn h ILE 18 Ca 0.04 -2.61 -0.25 0.00 -0.39 0.00 0.00 64.86 61.65 1pqn h ILE 18 Cb 0.81 2.45 -0.04 0.00 -3.07 0.00 0.00 36.82 36.97 1pqn h ILE 18 CO 0.07 0.76 -1.61 0.18 -0.69 0.00 0.00 178.15 176.86 1pqn n LEU 19 N -3.66 0.87 -0.31 1.44 4.77 -1.14 -4.14 117.00 114.83 1pqn n LEU 19 Ca -0.03 0.41 -0.04 0.00 -0.03 0.00 0.00 56.01 56.31 1pqn n LEU 19 Cb 0.80 0.14 0.08 0.00 -2.33 0.00 0.00 43.42 42.10 1pqn n LEU 19 CO 0.47 0.31 1.17 0.77 -1.33 0.00 0.00 177.39 178.78 1pqn h SER 20 N 0.00 1.05 0.00 -1.43 4.64 0.69 -3.33 113.55 115.17 1pqn h SER 20 Ca -0.24 -0.09 0.00 0.00 -0.47 0.00 0.00 61.79 60.99 1pqn h SER 20 Cb 1.87 -0.27 0.00 0.00 -0.31 0.00 0.00 62.40 63.69 1pqn h SER 20 CO 0.07 0.83 0.00 -1.84 -0.87 0.00 0.00 176.83 175.02 1pqn n GLU 21 N -4.40 0.00 -2.24 4.77 0.28 -1.20 -4.76 120.64 113.09 1pqn n GLU 21 Ca 0.09 0.13 -0.10 0.00 -0.16 0.00 0.00 57.16 57.11 1pqn n GLU 21 Cb 0.08 -0.75 -0.01 0.00 1.43 0.00 0.00 31.44 32.19 1pqn n GLU 21 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1pqn n GLU 22 N -0.37 -2.16 0.01 3.44 -0.58 -1.25 -4.75 120.64 114.96 1pqn n GLU 22 Ca 0.00 0.50 -0.00 0.00 -0.42 0.00 0.00 57.16 57.24 1pqn n GLU 22 Cb 0.00 -5.01 -0.00 0.00 -0.57 0.00 0.00 31.44 25.86 1pqn n GLU 22 CO 0.00 0.00 0.00 -0.25 -0.48 0.00 0.00 177.13 176.40 1pqn n ASP 23 N -1.45 0.26 0.00 1.62 9.92 -1.26 -5.09 116.55 120.55 1pqn n ASP 23 Ca -0.11 0.04 0.00 0.00 -0.53 0.00 0.00 54.79 54.18 1pqn n ASP 23 Cb 0.54 -0.15 0.00 0.00 -0.64 0.00 0.00 41.12 40.87 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 -2.74 0.00 -4.01 -1.24 0.63 -1.12 -4.83 116.66 103.34 1pqn n ARG 24 Ca -0.00 0.00 -0.13 0.00 -0.92 0.00 0.00 57.85 56.79 1pqn n ARG 24 Cb 0.02 0.00 -0.02 0.00 0.45 0.00 0.00 32.46 32.90 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 -0.54 0.00 0.10 5.15 1.01 -1.07 -4.80 120.40 120.25 1pqn s VAL 25 Ca 0.00 -1.44 -0.19 0.00 0.00 0.00 0.00 61.98 60.35 1pqn s VAL 25 Cb 0.00 -2.70 0.05 0.00 0.00 0.00 0.00 36.38 33.73 1pqn s VAL 25 CO 0.00 0.00 0.47 0.68 0.00 0.00 0.00 175.10 176.25 1pqn s VAL 26 N -2.87 0.04 0.11 2.92 -7.23 -0.84 -2.37 120.40 110.17 1pqn s VAL 26 Ca 0.26 -0.37 0.10 0.00 -1.81 0.00 0.00 61.98 60.17 1pqn s VAL 26 Cb -0.02 -1.06 -0.04 0.00 0.56 0.00 0.00 36.38 35.83 1pqn s VAL 26 CO 0.18 -0.20 -0.25 0.68 -0.31 0.00 0.00 175.10 175.20 1pqn s VAL 27 N -3.23 2.03 -0.27 1.32 -7.23 0.14 0.24 120.40 113.40 1pqn s VAL 27 Ca -0.01 -1.64 -0.02 0.00 -1.81 0.00 0.00 61.98 58.50 1pqn s VAL 27 Cb 0.00 -1.81 0.09 0.00 0.56 0.00 0.00 36.38 35.22 1pqn s VAL 27 CO -0.08 0.05 0.09 -0.63 -0.31 0.00 0.00 175.10 174.22 1pqn s ILE 28 N -1.07 0.60 0.53 -0.62 -1.09 0.13 -2.07 121.20 117.61 1pqn s ILE 28 Ca 0.11 -1.04 -0.18 0.00 -2.23 0.00 0.00 60.65 57.31 1pqn s ILE 28 Cb -0.10 -1.36 -0.07 0.00 -1.58 0.00 0.00 42.46 39.35 1pqn s ILE 28 CO 0.05 -0.55 1.03 -0.60 -1.23 0.00 0.00 174.94 173.63 1pqn s ARG 29 N 1.78 3.67 0.09 2.79 3.52 -0.58 -2.59 118.95 127.63 1pqn s ARG 29 Ca 0.07 1.19 0.09 0.00 -0.13 0.00 0.00 55.73 56.95 1pqn s ARG 29 Cb -0.17 -2.09 -0.04 0.00 -1.56 0.00 0.00 34.95 31.10 1pqn s ARG 29 CO -0.23 -0.52 -0.22 0.12 -0.81 0.00 0.00 175.30 173.65 1pqn s PHE 30 N -2.32 2.45 0.00 5.12 5.36 -0.47 -1.00 117.98 127.12 1pqn s PHE 30 Ca 0.64 -0.31 0.00 0.00 -0.96 0.00 0.00 56.93 56.29 1pqn s PHE 30 Cb -0.14 -1.36 0.00 0.00 -0.34 0.00 0.00 43.02 41.18 1pqn s PHE 30 CO 0.28 0.30 0.00 0.41 -1.46 0.00 0.00 175.22 174.76 1pqn n GLY 31 N 1.16 -2.39 3.85 13.12 0.00 -0.71 -4.08 105.19 116.14 1pqn n GLY 31 Ca -0.17 -2.12 -0.32 0.00 0.00 0.00 0.00 46.02 43.42 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 -0.42 3.46 0.46 1.61 2.46 -1.26 -3.55 115.29 118.05 1pqn s HIS 32 Ca 0.00 1.44 0.16 0.00 0.47 0.00 0.00 55.06 57.12 1pqn s HIS 32 Cb 0.00 -2.79 1.10 0.00 -0.13 0.00 0.00 32.58 30.76 1pqn s HIS 32 CO 0.00 -0.47 2.03 0.22 -2.47 0.00 0.00 174.74 174.06 1pqn h ASP 33 N 0.65 0.00 -0.83 9.88 1.82 -1.95 -2.38 116.42 123.62 1pqn h ASP 33 Ca -0.46 0.00 -0.55 0.00 -0.39 0.00 0.00 57.03 55.62 1pqn h ASP 33 Cb 1.19 0.00 -0.24 0.00 0.68 0.00 0.00 39.33 40.95 1pqn h ASP 33 CO 0.61 0.14 0.72 1.87 -1.61 0.00 0.00 179.24 180.97 1pqn n TRP 34 N -4.32 2.68 -2.62 0.28 -0.00 -1.26 -4.62 117.44 107.59 1pqn n TRP 34 Ca -0.03 -2.61 -0.27 0.00 -0.00 0.00 0.00 57.50 54.60 1pqn n TRP 34 Cb 0.21 -1.26 0.01 0.00 -0.00 0.00 0.00 31.31 30.27 1pqn n TRP 34 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 177.69 177.18 1pqn s ASP 35 N -1.16 6.06 0.00 5.87 1.01 -0.90 -4.96 116.67 122.59 1pqn s ASP 35 Ca 0.54 0.81 0.00 0.00 0.71 0.00 0.00 52.55 54.61 1pqn s ASP 35 Cb 0.42 -2.05 0.00 0.00 1.01 0.00 0.00 42.92 42.30 1pqn s ASP 35 CO 0.00 -0.71 0.83 -0.81 0.21 0.00 0.00 175.17 174.70 1pqn n PRO 36 N -2.32 0.00 -0.01 8.23 -0.04 -1.26 -1.55 135.00 138.05 1pqn n PRO 36 Ca 0.01 0.36 0.17 0.00 -0.04 0.00 0.00 63.50 64.01 1pqn n PRO 36 Cb 0.56 -1.33 0.63 0.00 -0.04 0.00 0.00 33.50 33.32 1pqn n PRO 36 CO 0.00 0.00 0.00 1.15 -0.04 0.00 0.00 175.50 176.61 1pqn h THR 37 N 0.00 0.79 -0.64 0.52 2.02 -1.92 -0.91 112.91 112.77 1pqn h THR 37 Ca 0.00 -0.04 0.00 0.00 0.77 0.00 0.00 66.41 67.14 1pqn h THR 37 Cb 0.00 0.67 -0.03 0.00 -1.74 0.00 0.00 68.15 67.05 1pqn h THR 37 CO 0.00 0.02 0.42 0.00 0.37 0.00 0.00 175.52 176.33 1pqn h MET 39 N 0.87 0.57 0.27 0.00 -1.53 -0.11 0.33 114.93 115.33 1pqn h MET 39 Ca 0.23 -0.06 -0.01 0.00 -3.44 0.00 0.00 59.70 56.42 1pqn h MET 39 Cb -0.08 -0.11 0.00 0.00 -0.55 0.00 0.00 31.60 30.86 1pqn h MET 39 CO -0.05 0.45 -0.13 0.87 0.14 0.00 0.00 176.91 178.19 1pqn h LYS 40 N 0.57 -0.35 -0.44 0.39 1.79 -1.27 -2.41 116.57 114.85 1pqn h LYS 40 Ca 0.15 0.02 0.00 0.00 -2.18 0.00 0.00 60.65 58.64 1pqn h LYS 40 Cb 0.07 0.08 -0.02 0.00 -1.58 0.00 0.00 32.23 30.78 1pqn h LYS 40 CO -0.02 -0.01 0.29 0.52 -1.08 0.00 0.00 179.45 179.14 1pqn h MET 41 N -0.94 0.59 -0.93 3.15 2.86 -1.05 -2.44 114.93 116.17 1pqn h MET 41 Ca -0.04 -0.04 0.09 0.00 -2.06 0.00 0.00 59.70 57.65 1pqn h MET 41 Cb 0.49 -0.13 -0.07 0.00 0.06 0.00 0.00 31.60 31.95 1pqn h MET 41 CO 0.06 0.40 0.57 0.22 1.06 0.00 0.00 176.91 179.23 1pqn h ASP 42 N 0.60 0.88 -0.97 1.22 3.58 -0.44 0.42 116.42 121.70 1pqn h ASP 42 Ca 0.16 0.03 0.02 0.00 0.42 0.00 0.00 57.03 57.66 1pqn h ASP 42 Cb -0.05 -0.15 -0.05 0.00 1.72 0.00 0.00 39.33 40.80 1pqn h ASP 42 CO -0.03 0.52 0.64 -0.33 -2.88 0.00 0.00 179.24 177.16 1pqn h GLU 43 N 0.99 1.25 0.12 0.28 4.39 -0.95 -2.66 114.58 118.00 1pqn h GLU 43 Ca 0.43 -0.08 -0.25 0.00 0.34 0.00 0.00 59.36 59.81 1pqn h GLU 43 Cb 0.30 -0.28 0.03 0.00 -0.10 0.00 0.00 28.75 28.69 1pqn h GLU 43 CO -0.22 0.83 -1.04 0.28 -1.16 0.00 0.00 179.01 177.70 1pqn h VAL 44 N 1.29 1.37 -0.69 3.13 2.07 -0.96 -3.33 116.25 119.12 1pqn h VAL 44 Ca 0.37 -2.43 0.14 0.00 0.82 0.00 0.00 66.70 65.60 1pqn h VAL 44 Cb -0.10 2.84 -0.13 0.00 -1.52 0.00 0.00 31.29 32.39 1pqn h VAL 44 CO -0.09 0.72 -0.09 -0.07 0.02 0.00 0.00 177.57 178.05 1pqn h LEU 45 N 0.02 -0.50 -2.00 2.57 -0.00 0.05 0.63 115.31 116.09 1pqn h LEU 45 Ca -0.16 0.19 0.13 0.00 -0.00 0.00 0.00 57.88 58.04 1pqn h LEU 45 Cb 1.76 0.38 -0.02 0.00 -0.00 0.00 0.00 40.66 42.78 1pqn h LEU 45 CO 0.20 -0.20 0.32 0.22 -0.00 0.00 0.00 178.44 178.99 1pqn h TYR 46 N 0.04 0.00 0.00 1.13 5.03 -1.59 0.88 116.97 122.46 1pqn h TYR 46 Ca 0.35 0.00 -0.25 0.00 2.58 0.00 0.00 58.73 61.41 1pqn h TYR 46 Cb 0.57 0.00 -0.04 0.00 1.55 0.00 0.00 36.73 38.80 1pqn h TYR 46 CO -0.48 0.00 -1.59 0.43 -1.32 0.00 0.00 178.16 175.19 1pqn n SER 47 N -4.39 0.88 -1.39 -2.11 7.64 0.17 -4.14 113.62 110.28 1pqn n SER 47 Ca 0.08 0.41 -0.10 0.00 1.01 0.00 0.00 58.87 60.27 1pqn n SER 47 Cb 0.53 0.00 0.17 0.00 -1.01 0.00 0.00 64.21 63.90 1pqn n SER 47 CO 0.00 0.00 0.00 2.30 -3.01 0.00 0.00 175.04 174.33 1pqn n ILE 48 N -2.99 2.66 0.00 0.44 -5.35 0.14 -4.67 119.36 109.58 1pqn n ILE 48 Ca -0.14 -2.93 0.00 0.00 -0.27 0.00 0.00 62.75 59.41 1pqn n ILE 48 Cb 0.97 -0.48 0.00 0.00 -1.74 0.00 0.00 39.64 38.39 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 -1.07 0.60 -0.29 -1.28 0.00 0.29 -4.62 120.51 114.14 1pqn n ALA 49 Ca 0.38 -0.09 0.34 0.00 0.00 0.00 0.00 53.44 54.07 1pqn n ALA 49 Cb 1.03 0.00 0.72 0.00 0.00 0.00 0.00 19.45 21.19 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 0.00 0.00 -0.81 0.00 5.08 -1.80 1.02 114.58 118.06 1pqn h GLU 50 Ca 0.00 0.00 0.12 0.00 -1.00 0.00 0.00 59.36 58.48 1pqn h GLU 50 Cb 0.00 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.19 1pqn h GLU 50 CO 0.00 0.00 0.53 1.57 -1.00 0.00 0.00 179.01 180.11 1pqn h LYS 51 N 0.00 0.62 0.00 2.33 2.10 -1.83 -3.21 116.57 116.58 1pqn h LYS 51 Ca 0.54 -0.04 -0.06 0.00 -2.00 0.00 0.00 60.65 59.09 1pqn h LYS 51 Cb 2.37 -0.14 -0.13 0.00 -0.90 0.00 0.00 32.23 33.43 1pqn h LYS 51 CO -0.01 0.41 -0.60 1.33 -2.00 0.00 0.00 179.45 178.58 1pqn n VAL 52 N -4.52 0.00 -0.15 0.07 0.24 0.92 -4.89 118.33 110.00 1pqn n VAL 52 Ca 0.15 -0.31 0.27 0.00 -2.04 0.00 0.00 64.34 62.41 1pqn n VAL 52 Cb 0.42 0.60 0.71 0.00 -1.47 0.00 0.00 33.84 34.11 1pqn n VAL 52 CO 0.00 0.00 0.00 0.11 -2.14 0.00 0.00 176.83 174.80 1pqn h LYS 53 N 0.31 0.01 0.00 7.34 1.79 0.86 0.54 116.57 127.43 1pqn h LYS 53 Ca -0.11 -0.00 -0.15 0.00 -2.18 0.00 0.00 60.65 58.21 1pqn h LYS 53 Cb 1.51 -0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 32.14 1pqn h LYS 53 CO 0.01 0.01 -0.71 -0.97 -1.08 0.00 0.00 179.45 176.71 1pqn h ASN 54 N 0.01 0.00 0.09 0.86 -1.24 -1.84 -3.33 115.58 110.13 1pqn h ASN 54 Ca 0.40 0.00 -0.26 0.00 0.71 0.00 0.00 56.30 57.15 1pqn h ASN 54 Cb 1.58 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 40.62 1pqn h ASN 54 CO -0.01 0.71 -1.35 -0.26 -1.29 0.00 0.00 177.43 175.22 1pqn h PHE 55 N 0.00 0.33 -2.01 0.67 0.04 -0.54 -3.45 116.94 111.98 1pqn h PHE 55 Ca -0.01 -0.24 -0.61 0.00 2.80 0.00 0.00 57.97 59.91 1pqn h PHE 55 Cb 1.42 -0.01 -0.14 0.00 2.20 0.00 0.00 35.95 39.42 1pqn h PHE 55 CO 0.00 1.53 -0.69 0.00 -0.60 0.00 0.00 178.31 178.55 1pqn s ALA 56 N -2.45 2.90 -0.11 2.45 0.00 0.13 -2.60 121.76 122.07 1pqn s ALA 56 Ca -0.22 -2.06 -0.07 0.00 0.00 0.00 0.00 51.96 49.62 1pqn s ALA 56 Cb 0.04 -0.06 0.04 0.00 0.00 0.00 0.00 23.12 23.15 1pqn s ALA 56 CO 0.73 0.09 0.28 0.14 0.00 0.00 0.00 175.76 177.00 1pqn s VAL 57 N -2.62 -0.03 0.26 0.00 -7.23 -1.00 -4.22 120.40 105.56 1pqn s VAL 57 Ca 0.32 0.10 0.10 0.00 -1.81 0.00 0.00 61.98 60.70 1pqn s VAL 57 Cb 0.02 -0.42 -0.04 0.00 0.56 0.00 0.00 36.38 36.49 1pqn s VAL 57 CO 0.16 0.04 -0.06 -0.51 -0.31 0.00 0.00 175.10 174.42 1pqn s ILE 58 N 1.02 3.19 -0.27 -0.62 2.07 -1.26 0.23 121.20 125.56 1pqn s ILE 58 Ca -0.07 -2.00 -0.19 0.00 -1.41 0.00 0.00 60.65 56.98 1pqn s ILE 58 Cb -0.08 -2.69 0.08 0.00 0.13 0.00 0.00 42.46 39.90 1pqn s ILE 58 CO -0.07 -0.35 0.69 -0.31 -1.91 0.00 0.00 174.94 172.99 1pqn s TYR 59 N -2.29 -0.96 0.06 3.50 2.02 -0.88 -4.72 117.35 114.07 1pqn s TYR 59 Ca 0.30 2.04 -0.22 0.00 -0.37 0.00 0.00 57.07 58.82 1pqn s TYR 59 Cb -0.06 0.50 -0.06 0.00 -0.40 0.00 0.00 41.96 41.93 1pqn s TYR 59 CO 0.18 -0.47 0.67 -0.51 -1.57 0.00 0.00 175.55 173.85 1pqn s LEU 60 N 1.18 4.48 -0.27 -1.29 1.43 -0.98 -1.52 118.68 121.71 1pqn s LEU 60 Ca -0.06 1.35 -0.04 0.00 -1.03 0.00 0.00 54.13 54.34 1pqn s LEU 60 Cb -0.05 -3.07 0.01 0.00 0.03 0.00 0.00 46.19 43.11 1pqn s LEU 60 CO -0.12 0.13 0.01 -0.69 0.23 0.00 0.00 176.35 175.91 1pqn s VAL 61 N -0.52 3.49 -0.68 -1.59 1.01 -0.17 0.22 120.40 122.15 1pqn s VAL 61 Ca 0.34 -0.79 -0.26 0.00 0.00 0.00 0.00 61.98 61.27 1pqn s VAL 61 Cb -0.20 -2.76 0.04 0.00 0.00 0.00 0.00 36.38 33.46 1pqn s VAL 61 CO 0.21 0.17 1.15 -0.62 0.00 0.00 0.00 175.10 176.01 1pqn s ASP 62 N 1.43 6.21 -0.92 3.32 -1.08 -1.23 -1.74 116.67 122.66 1pqn s ASP 62 Ca 0.02 -0.55 -0.08 0.00 -0.52 0.00 0.00 52.55 51.43 1pqn s ASP 62 Cb -0.17 -2.51 -0.14 0.00 -1.46 0.00 0.00 42.92 38.65 1pqn s ASP 62 CO -0.01 -1.63 3.18 0.00 0.52 0.00 0.00 175.17 177.22 1pqn n ILE 63 N 6.26 3.83 0.00 4.11 0.13 -1.25 -2.62 119.36 129.82 1pqn n ILE 63 Ca 0.01 -2.30 0.00 0.00 -1.10 0.00 0.00 62.75 59.37 1pqn n ILE 63 Cb 0.48 -2.29 0.00 0.00 -0.84 0.00 0.00 39.64 36.98 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 2.91 0.00 0.04 9.51 -1.04 -1.26 -4.65 114.28 119.78 1pqn n THR 64 Ca 0.63 0.00 -0.17 0.00 -2.04 0.00 0.00 64.05 62.46 1pqn n THR 64 Cb 0.51 0.00 -0.14 0.00 -1.82 0.00 0.00 70.33 68.88 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 0.23 0.05 -2.82 4.81 -1.96 -3.39 114.58 111.49 1pqn h GLU 65 Ca 0.00 -0.39 -0.07 0.00 -0.13 0.00 0.00 59.36 58.77 1pqn h GLU 65 Cb 0.00 0.14 0.01 0.00 0.63 0.00 0.00 28.75 29.53 1pqn h GLU 65 CO 0.00 1.06 -0.29 0.28 -0.73 0.00 0.00 179.01 179.33 1pqn h VAL 66 N 0.06 1.69 -3.38 0.32 2.07 -1.85 -3.45 116.25 111.71 1pqn h VAL 66 Ca -0.31 -2.41 -0.55 0.00 0.82 0.00 0.00 66.70 64.25 1pqn h VAL 66 Cb 2.03 3.32 -0.03 0.00 -1.52 0.00 0.00 31.29 35.09 1pqn h VAL 66 CO 0.13 0.64 0.33 -2.16 0.02 0.00 0.00 177.57 176.53 1pqn s PRO 67 N -2.29 4.51 0.58 1.57 0.04 -1.26 -4.99 135.00 133.15 1pqn s PRO 67 Ca -0.17 1.28 -0.15 0.00 0.04 0.00 0.00 61.00 62.00 1pqn s PRO 67 Cb -0.02 -3.47 -0.05 0.00 0.04 0.00 0.00 34.50 31.01 1pqn s PRO 67 CO 0.74 -0.06 1.03 0.34 0.04 0.00 0.00 177.00 179.09 1pqn s ASP 68 N 0.98 6.10 -1.74 6.66 2.15 -1.26 -3.65 116.67 125.90 1pqn s ASP 68 Ca 0.48 1.67 -0.00 0.00 0.43 0.00 0.00 52.55 55.12 1pqn s ASP 68 Cb -0.20 -2.51 0.00 0.00 -0.30 0.00 0.00 42.92 39.91 1pqn s ASP 68 CO 0.24 -0.95 0.05 0.33 -0.17 0.00 0.00 175.17 174.67 1pqn n PHE 69 N -2.04 -1.05 0.07 -5.34 7.35 -1.26 -4.85 117.46 110.34 1pqn n PHE 69 Ca 0.08 0.04 0.03 0.00 -0.76 0.00 0.00 57.45 56.84 1pqn n PHE 69 Cb 0.53 -3.97 -0.05 0.00 0.35 0.00 0.00 39.48 36.34 1pqn n PHE 69 CO 0.00 0.00 0.00 0.09 -0.76 0.00 0.00 176.76 176.09 1pqn n ASN 70 N -1.97 2.70 -4.46 -2.13 4.13 -1.24 -4.66 115.26 107.64 1pqn n ASN 70 Ca -0.23 -0.15 -0.48 0.00 1.68 0.00 0.00 54.58 55.41 1pqn n ASN 70 Cb 0.68 1.25 -0.08 0.00 -1.54 0.00 0.00 39.78 40.10 1pqn n ASN 70 CO 0.00 0.00 0.00 1.17 0.28 0.00 0.00 177.26 178.71 1pqn n LYS 71 N -1.62 0.88 -3.25 3.52 4.81 -1.26 -1.81 118.16 119.44 1pqn n LYS 71 Ca -0.01 0.19 -0.13 0.00 -0.87 0.00 0.00 58.31 57.49 1pqn n LYS 71 Cb 0.17 -2.44 0.05 0.00 0.02 0.00 0.00 35.03 32.83 1pqn n LYS 71 CO 0.00 0.00 0.00 -0.12 1.17 0.00 0.00 177.40 178.45 1pqn n MET 72 N 8.34 -2.00 0.07 1.64 0.00 -1.26 -4.85 117.12 119.06 1pqn n MET 72 Ca 0.45 0.96 0.00 0.00 0.00 0.00 0.00 57.70 59.11 1pqn n MET 72 Cb 0.24 -5.69 0.00 0.00 0.00 0.00 0.00 33.22 27.77 1pqn n MET 72 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 175.97 176.95 1pqn n TYR 73 N -3.01 -2.61 -0.18 1.12 4.19 -0.75 -4.95 117.16 110.97 1pqn n TYR 73 Ca -0.06 0.48 0.17 0.00 3.31 0.00 0.00 57.90 61.80 1pqn n TYR 73 Cb 0.60 1.44 0.53 0.00 0.49 0.00 0.00 39.34 42.39 1pqn n TYR 73 CO 0.00 0.00 0.00 1.49 0.91 0.00 0.00 176.86 179.26 1pqn h GLU 74 N 0.00 0.36 -6.68 2.98 4.57 -1.77 -3.42 114.58 110.63 1pqn h GLU 74 Ca 0.00 -0.02 -0.56 0.00 -1.18 0.00 0.00 59.36 57.60 1pqn h GLU 74 Cb 0.00 -0.08 0.08 0.00 -0.16 0.00 0.00 28.75 28.59 1pqn h GLU 74 CO 0.00 0.24 0.73 1.28 -1.18 0.00 0.00 179.01 180.08 1pqn n LEU 75 N -4.47 3.64 0.22 1.64 4.77 -1.26 -4.76 117.00 116.77 1pqn n LEU 75 Ca 0.16 1.14 0.00 0.00 -0.03 0.00 0.00 56.01 57.28 1pqn n LEU 75 Cb 0.60 -1.50 0.00 0.00 -2.33 0.00 0.00 43.42 40.19 1pqn n LEU 75 CO 0.33 -0.22 0.00 0.00 -1.33 0.00 0.00 177.39 176.17 1pqn n TYR 76 N 2.01 -4.61 -3.31 -1.77 9.36 -1.26 -5.08 117.16 112.49 1pqn n TYR 76 Ca 0.10 1.53 -0.31 0.00 3.32 0.00 0.00 57.90 62.54 1pqn n TYR 76 Cb 0.34 3.84 -0.05 0.00 -0.63 0.00 0.00 39.34 42.83 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 -2.00 6.61 0.08 2.98 1.01 -1.26 -5.02 116.67 119.07 1pqn s ASP 77 Ca 0.00 0.96 -0.31 0.00 0.71 0.00 0.00 52.55 53.91 1pqn s ASP 77 Cb 0.00 -2.24 -0.14 0.00 1.01 0.00 0.00 42.92 41.55 1pqn s ASP 77 CO 0.00 -0.14 1.48 -0.65 0.21 0.00 0.00 175.17 176.07 1pqn h PRO 78 N 2.25 -0.72 0.00 8.23 0.11 -2.01 -3.48 132.00 136.38 1pqn h PRO 78 Ca -0.47 0.05 0.08 0.00 0.11 0.00 0.00 66.00 65.77 1pqn h PRO 78 Cb 1.17 0.16 -0.01 0.00 0.11 0.00 0.00 31.00 32.43 1pqn h PRO 78 CO 0.68 -0.48 0.26 0.00 -0.21 0.00 0.00 178.00 178.25 1pqn s THR 80 N -2.31 0.00 0.06 0.00 -1.32 -1.23 -3.83 115.64 107.01 1pqn s THR 80 Ca 0.09 0.00 0.09 0.00 -1.21 0.00 0.00 61.69 60.67 1pqn s THR 80 Cb -0.01 -1.00 -0.03 0.00 -1.51 0.00 0.00 72.50 69.95 1pqn s THR 80 CO 0.02 0.00 -0.26 -0.69 -2.21 0.00 0.00 174.62 171.48 1pqn s VAL 81 N -0.84 2.23 -0.08 5.08 1.01 -1.18 -1.37 120.40 125.26 1pqn s VAL 81 Ca 0.07 -1.43 -0.07 0.00 0.00 0.00 0.00 61.98 60.55 1pqn s VAL 81 Cb -0.02 -1.90 0.02 0.00 0.00 0.00 0.00 36.38 34.49 1pqn s VAL 81 CO -0.08 0.32 0.22 0.00 0.00 0.00 0.00 175.10 175.55 1pqn s MET 82 N -1.41 0.24 -0.05 2.72 0.23 -1.07 -4.39 119.30 115.58 1pqn s MET 82 Ca 0.12 0.33 -0.12 0.00 -1.03 0.00 0.00 55.69 54.99 1pqn s MET 82 Cb -0.10 0.08 -0.05 0.00 -1.53 0.00 0.00 34.83 33.23 1pqn s MET 82 CO 0.03 -0.05 0.31 -0.06 -2.03 0.00 0.00 175.02 173.22 1pqn s PHE 83 N 0.30 3.67 -0.18 3.16 0.40 -1.07 0.22 117.98 124.49 1pqn s PHE 83 Ca -0.02 0.82 -0.01 0.00 -0.60 0.00 0.00 56.93 57.12 1pqn s PHE 83 Cb -0.03 -2.17 0.00 0.00 0.51 0.00 0.00 43.02 41.33 1pqn s PHE 83 CO -0.01 0.66 -0.13 -0.06 0.70 0.00 0.00 175.22 176.38 1pqn s PHE 84 N -0.99 2.84 -0.02 0.36 0.40 0.14 -0.38 117.98 120.32 1pqn s PHE 84 Ca 0.20 -1.13 -0.11 0.00 -0.60 0.00 0.00 56.93 55.29 1pqn s PHE 84 Cb -0.15 -1.96 0.02 0.00 0.51 0.00 0.00 43.02 41.44 1pqn s PHE 84 CO 0.10 -0.56 0.24 0.12 0.70 0.00 0.00 175.22 175.82 1pqn s PHE 85 N 1.10 -0.12 -1.28 0.36 5.36 -1.15 -1.98 117.98 120.26 1pqn s PHE 85 Ca 0.00 0.20 0.00 0.00 -0.96 0.00 0.00 56.93 56.17 1pqn s PHE 85 Cb -0.14 0.05 0.00 0.00 -0.34 0.00 0.00 43.02 42.58 1pqn s PHE 85 CO -0.04 -0.31 0.00 -2.13 -1.46 0.00 0.00 175.22 171.28 1pqn n ARG 86 N 1.61 -2.04 -2.56 10.12 0.63 -1.26 -0.39 116.66 122.78 1pqn n ARG 86 Ca -0.21 0.73 -0.20 0.00 -0.92 0.00 0.00 57.85 57.25 1pqn n ARG 86 Cb 0.56 -5.33 0.00 0.00 0.45 0.00 0.00 32.46 28.14 1pqn n ARG 86 CO 0.00 0.00 0.00 0.09 -2.51 0.00 0.00 177.63 175.21 1pqn n ASN 87 N -1.82 -5.79 -2.90 6.15 4.13 -1.26 -4.97 115.26 108.80 1pqn n ASN 87 Ca -0.18 -0.09 -0.16 0.00 1.68 0.00 0.00 54.58 55.83 1pqn n ASN 87 Cb 0.63 -4.75 -0.05 0.00 -1.54 0.00 0.00 39.78 34.06 1pqn n ASN 87 CO 0.00 0.00 0.00 0.29 0.28 0.00 0.00 177.26 177.83 1pqn n LYS 88 N -3.20 0.51 -3.53 3.52 4.76 0.48 -5.15 118.16 115.54 1pqn n LYS 88 Ca -0.20 -2.39 -0.37 0.00 -2.87 0.00 0.00 58.31 52.47 1pqn n LYS 88 Cb 0.66 1.59 -0.06 0.00 -1.84 0.00 0.00 35.03 35.38 1pqn n LYS 88 CO 0.00 0.00 0.00 -1.58 -1.37 0.00 0.00 177.40 174.45 1pqn s HIS 89 N -2.77 3.58 -0.04 2.13 2.46 -1.26 -2.92 115.29 116.47 1pqn s HIS 89 Ca 0.21 0.78 0.06 0.00 0.47 0.00 0.00 55.06 56.57 1pqn s HIS 89 Cb 0.01 -2.30 -0.01 0.00 -0.13 0.00 0.00 32.58 30.14 1pqn s HIS 89 CO 0.15 0.44 -0.21 0.42 -2.47 0.00 0.00 174.74 173.06 1pqn s ILE 90 N -0.25 1.71 -0.75 0.89 -1.09 0.49 -4.90 121.20 117.29 1pqn s ILE 90 Ca 0.20 -0.89 -0.16 0.00 -2.23 0.00 0.00 60.65 57.57 1pqn s ILE 90 Cb -0.14 -1.44 0.17 0.00 -1.58 0.00 0.00 42.46 39.47 1pqn s ILE 90 CO 0.08 0.48 0.75 -0.04 -1.23 0.00 0.00 174.94 174.99 1pqn s MET 91 N -0.22 3.40 0.03 2.79 -1.94 -1.26 -2.59 119.30 119.51 1pqn s MET 91 Ca 0.01 -2.06 -0.00 0.00 -1.71 0.00 0.00 55.69 51.93 1pqn s MET 91 Cb -0.11 -4.44 -0.02 0.00 2.01 0.00 0.00 34.83 32.26 1pqn s MET 91 CO 0.02 -1.40 -0.03 0.42 -0.01 0.00 0.00 175.02 174.02 1pqn s ILE 92 N 1.14 0.15 -0.03 2.53 -1.09 -1.26 -5.02 121.20 117.61 1pqn s ILE 92 Ca 0.16 -1.12 0.07 0.00 -2.23 0.00 0.00 60.65 57.53 1pqn s ILE 92 Cb -0.15 -0.55 -0.02 0.00 -1.58 0.00 0.00 42.46 40.15 1pqn s ILE 92 CO -0.04 -0.61 -0.25 -1.81 -1.23 0.00 0.00 174.94 171.00 1pqn s ASP 93 N -1.79 3.13 -0.12 3.58 1.11 -1.26 -4.53 116.67 116.77 1pqn s ASP 93 Ca -0.11 -0.46 -0.15 0.00 0.18 0.00 0.00 52.55 52.01 1pqn s ASP 93 Cb -0.06 -0.51 -0.26 0.00 1.07 0.00 0.00 42.92 43.16 1pqn s ASP 93 CO -0.03 0.30 0.47 0.17 1.18 0.00 0.00 175.17 177.26 1pqn h LEU 94 N 5.64 0.32 0.00 1.23 8.10 -1.94 -3.47 115.31 125.19 1pqn h LEU 94 Ca -0.40 -0.82 0.00 0.00 0.11 0.00 0.00 57.88 56.77 1pqn h LEU 94 Cb 1.14 -0.11 0.00 0.00 -0.44 0.00 0.00 40.66 41.25 1pqn h LEU 94 CO 0.47 1.64 0.00 0.61 -4.11 0.00 0.00 178.44 177.05 1pqn n GLY 95 N 1.74 0.19 3.75 0.17 0.00 -1.26 -2.94 105.19 106.83 1pqn n GLY 95 Ca -0.27 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.37 1pqn n GLY 95 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1pqn s THR 96 N 1.15 2.03 0.00 2.61 2.01 -1.26 -4.85 115.64 117.33 1pqn s THR 96 Ca 0.00 0.02 0.00 0.00 0.31 0.00 0.00 61.69 62.02 1pqn s THR 96 Cb 0.00 -3.01 0.00 0.00 0.01 0.00 0.00 72.50 69.50 1pqn s THR 96 CO 0.00 -0.00 0.00 0.61 -0.69 0.00 0.00 174.62 174.54 1pqn n GLY 97 N 0.76 1.40 1.42 4.40 0.00 -1.26 -4.78 105.19 107.13 1pqn n GLY 97 Ca 0.11 0.00 0.18 0.00 0.00 0.00 0.00 46.02 46.31 1pqn n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1pqn n ASN 98 N 0.00 -8.12 -2.24 1.61 3.02 -1.26 -4.47 115.26 103.80 1pqn n ASN 98 Ca 0.00 1.23 -0.26 0.00 -0.03 0.00 0.00 54.58 55.52 1pqn n ASN 98 Cb 0.00 -4.75 0.16 0.00 -0.61 0.00 0.00 39.78 34.58 1pqn n ASN 98 CO 0.00 0.00 0.00 -0.46 -2.62 0.00 0.00 177.26 174.18 1pqn n ASN 99 N -4.30 4.58 -4.03 6.41 0.23 -1.26 -4.94 115.26 111.96 1pqn n ASN 99 Ca -0.07 -3.65 -0.18 0.00 -0.53 0.00 0.00 54.58 50.16 1pqn n ASN 99 Cb 0.67 -0.87 -0.09 0.00 -2.08 0.00 0.00 39.78 37.41 1pqn n ASN 99 CO 0.00 0.00 0.00 0.20 -0.93 0.00 0.00 177.26 176.53 1pqn s ASN 100 N -1.43 1.31 0.77 0.53 -0.87 -1.26 -5.14 114.94 108.85 1pqn s ASN 100 Ca 0.59 -1.52 -0.16 0.00 -1.57 0.00 0.00 52.86 50.20 1pqn s ASN 100 Cb 0.49 0.36 -0.04 0.00 -0.02 0.00 0.00 41.25 42.04 1pqn s ASN 100 CO 0.08 -0.87 0.37 0.29 -2.57 0.00 0.00 177.10 174.41 1pqn n LYS 101 N -0.53 0.16 -2.52 -0.60 4.76 -1.26 -4.85 118.16 113.32 1pqn n LYS 101 Ca 0.01 0.09 -0.43 0.00 -2.87 0.00 0.00 58.31 55.12 1pqn n LYS 101 Cb 0.65 -1.72 0.00 0.00 -1.84 0.00 0.00 35.03 32.12 1pqn n LYS 101 CO 0.00 0.00 0.00 -0.89 -1.37 0.00 0.00 177.40 175.14 1pqn n ILE 102 N -2.54 4.37 0.06 -0.18 -0.00 -1.26 -4.71 119.36 115.10 1pqn n ILE 102 Ca 0.08 -4.56 -0.11 0.00 -0.00 0.00 0.00 62.75 58.17 1pqn n ILE 102 Cb 0.51 -2.37 -0.01 0.00 -0.00 0.00 0.00 39.64 37.76 1pqn n ILE 102 CO 0.00 0.00 0.00 0.78 -0.00 0.00 0.00 176.55 177.33 1pqn h ASN 103 N 6.07 0.46 -3.81 4.38 4.21 -1.89 -3.11 115.58 121.89 1pqn h ASN 103 Ca 0.37 -0.34 -0.68 0.00 1.21 0.00 0.00 56.30 56.85 1pqn h ASN 103 Cb 0.69 -0.14 -0.25 0.00 -1.12 0.00 0.00 38.32 37.50 1pqn h ASN 103 CO 1.52 1.12 -0.77 0.86 -1.29 0.00 0.00 177.43 178.86 1pqn s TRP 104 N -3.40 2.73 -0.01 1.19 -0.11 -1.26 -4.27 118.94 113.81 1pqn s TRP 104 Ca -0.05 -0.32 0.01 0.00 1.22 0.00 0.00 56.10 56.96 1pqn s TRP 104 Cb 0.10 -1.69 0.01 0.00 -1.50 0.00 0.00 33.47 30.38 1pqn s TRP 104 CO 0.85 0.06 -0.04 0.00 -4.62 0.00 0.00 176.95 173.20 1pqn s ALA 105 N -0.39 0.39 -0.32 5.86 0.00 -1.26 -3.98 121.76 122.07 1pqn s ALA 105 Ca 0.04 -0.10 -0.04 0.00 0.00 0.00 0.00 51.96 51.86 1pqn s ALA 105 Cb -0.12 -0.17 0.27 0.00 0.00 0.00 0.00 23.12 23.09 1pqn s ALA 105 CO 0.02 0.05 1.24 -0.12 0.00 0.00 0.00 175.76 176.95 1pqn n MET 106 N 3.32 0.07 0.00 0.00 0.00 -1.26 -4.65 117.12 114.59 1pqn n MET 106 Ca -0.17 -0.62 0.00 0.00 0.00 0.00 0.00 57.70 56.91 1pqn n MET 106 Cb 0.56 -0.05 0.00 0.00 0.00 0.00 0.00 33.22 33.73 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 1.69 1.00 0.00 2.12 -0.58 -1.26 -4.87 120.64 118.74 1pqn n GLU 107 Ca 0.03 -0.81 0.00 0.00 -0.42 0.00 0.00 57.16 55.95 1pqn n GLU 107 Cb 0.70 -0.73 0.00 0.00 -0.57 0.00 0.00 31.44 30.85 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 -0.18 -0.23 -0.74 1.62 5.75 -1.26 -2.03 116.55 119.48 1pqn n ASP 108 Ca 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 54.79 54.80 1pqn n ASP 108 Cb 0.34 0.00 0.11 0.00 -1.03 0.00 0.00 41.12 40.54 1pqn n ASP 108 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1pqn n LYS 109 N 0.00 1.91 0.00 0.11 4.01 -1.26 -3.41 118.16 119.52 1pqn n LYS 109 Ca 0.00 -0.84 0.00 0.00 -0.51 0.00 0.00 58.31 56.96 1pqn n LYS 109 Cb 0.00 -1.55 0.00 0.00 -0.51 0.00 0.00 35.03 32.97 1pqn n LYS 109 CO 0.00 0.00 0.00 1.04 -1.11 0.00 0.00 177.40 177.33 1pqn n GLN 110 N 0.16 0.00 0.01 1.97 6.02 -0.86 -3.79 117.38 120.89 1pqn n GLN 110 Ca 0.08 0.20 -0.14 0.00 -0.01 0.00 0.00 57.00 57.12 1pqn n GLN 110 Cb 0.41 -0.66 -0.03 0.00 1.02 0.00 0.00 30.24 30.98 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 0.62 -0.32 -1.09 4.57 -1.68 -2.72 114.58 113.97 1pqn h GLU 111 Ca 0.00 -0.53 0.00 0.00 -1.18 0.00 0.00 59.36 57.66 1pqn h GLU 111 Cb 0.00 0.11 -0.02 0.00 -0.16 0.00 0.00 28.75 28.69 1pqn h GLU 111 CO 0.00 1.15 0.21 0.52 -1.18 0.00 0.00 179.01 179.71 1pqn h MET 112 N 0.42 0.42 -0.77 1.92 2.86 -1.55 -0.01 114.93 118.22 1pqn h MET 112 Ca -0.05 -0.03 -0.04 0.00 -2.06 0.00 0.00 59.70 57.53 1pqn h MET 112 Cb 1.40 -0.09 -0.03 0.00 0.06 0.00 0.00 31.60 32.93 1pqn h MET 112 CO 0.15 0.28 0.34 0.28 1.06 0.00 0.00 176.91 179.02 1pqn h VAL 113 N 0.43 1.25 0.00 -2.22 2.07 -1.65 -1.31 116.25 114.83 1pqn h VAL 113 Ca 0.12 -0.75 -0.07 0.00 0.82 0.00 0.00 66.70 66.82 1pqn h VAL 113 Cb -0.05 0.31 -0.01 0.00 -1.52 0.00 0.00 31.29 30.02 1pqn h VAL 113 CO -0.03 0.31 -0.31 0.44 0.02 0.00 0.00 177.57 178.00 1pqn h ASP 114 N 1.10 0.00 0.36 0.57 5.19 -1.12 -2.50 116.42 120.02 1pqn h ASP 114 Ca 0.26 0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 56.65 1pqn h ASP 114 Cb 0.17 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.68 1pqn h ASP 114 CO -0.03 0.31 -0.17 0.40 -3.12 0.00 0.00 179.24 176.63 1pqn h ILE 115 N 0.00 0.05 -0.89 0.35 1.08 -0.34 -2.57 117.51 115.18 1pqn h ILE 115 Ca -0.00 -0.66 0.25 0.00 -0.39 0.00 0.00 64.86 64.06 1pqn h ILE 115 Cb 0.57 0.08 -0.04 0.00 -3.07 0.00 0.00 36.82 34.35 1pqn h ILE 115 CO 0.04 0.01 0.64 0.40 -0.69 0.00 0.00 178.15 178.55 1pqn h ILE 116 N -1.12 0.57 0.00 -0.67 2.04 -1.27 0.61 117.51 117.67 1pqn h ILE 116 Ca -0.05 -0.02 -0.15 0.00 1.00 0.00 0.00 64.86 65.65 1pqn h ILE 116 Cb 0.39 0.52 -0.02 0.00 -0.74 0.00 0.00 36.82 36.97 1pqn h ILE 116 CO 0.08 0.01 -0.70 -0.08 0.00 0.00 0.00 178.15 177.46 1pqn h GLU 117 N 0.05 0.00 0.00 2.37 4.81 -1.48 -1.37 114.58 118.96 1pqn h GLU 117 Ca 0.43 0.00 -0.16 0.00 -0.13 0.00 0.00 59.36 59.50 1pqn h GLU 117 Cb 1.64 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 31.00 1pqn h GLU 117 CO -0.03 0.70 -0.91 1.79 -0.73 0.00 0.00 179.01 179.83 1pqn h THR 118 N 0.00 1.04 0.07 0.32 1.35 0.53 -2.83 112.91 113.40 1pqn h THR 118 Ca -0.01 -2.56 -0.18 0.00 -0.55 0.00 0.00 66.41 63.12 1pqn h THR 118 Cb 1.40 2.47 -0.00 0.00 -1.73 0.00 0.00 68.15 70.29 1pqn h THR 118 CO 0.09 0.59 -0.88 0.58 -0.25 0.00 0.00 175.52 175.65 1pqn h VAL 119 N 0.00 1.32 -0.20 6.82 2.07 -0.90 -2.32 116.25 123.04 1pqn h VAL 119 Ca -0.06 -2.38 -0.08 0.00 0.82 0.00 0.00 66.70 65.01 1pqn h VAL 119 Cb 1.58 2.91 -0.01 0.00 -1.52 0.00 0.00 31.29 34.25 1pqn h VAL 119 CO 0.08 0.61 -0.22 0.10 0.02 0.00 0.00 177.57 178.16 1pqn h TYR 120 N -0.63 0.40 0.07 1.57 -0.00 -1.39 0.78 116.97 117.77 1pqn h TYR 120 Ca -0.20 -0.07 -0.25 0.00 -0.00 0.00 0.00 58.73 58.22 1pqn h TYR 120 Cb 1.45 -0.10 -0.01 0.00 -0.00 0.00 0.00 36.73 38.07 1pqn h TYR 120 CO 0.18 0.56 -1.15 -0.09 -0.00 0.00 0.00 178.16 177.66 1pqn h ARG 121 N 0.33 0.14 0.17 0.10 2.43 -1.64 -3.33 114.38 112.57 1pqn h ARG 121 Ca 0.05 -0.24 -0.31 0.00 -0.81 0.00 0.00 59.98 58.68 1pqn h ARG 121 Cb 0.58 0.09 0.01 0.00 -0.42 0.00 0.00 29.97 30.22 1pqn h ARG 121 CO 0.04 1.10 -1.51 0.78 -1.51 0.00 0.00 179.97 178.87 1pqn h GLY 122 N 2.30 0.40 -4.70 2.80 0.00 -1.18 -3.36 103.07 99.33 1pqn h GLY 122 Ca -0.08 -1.02 -0.53 0.00 0.00 0.00 0.00 47.33 45.70 1pqn h GLY 122 CO 0.17 0.90 0.72 0.00 0.00 0.00 0.00 176.54 178.33 1pqn n ALA 123 N -2.87 6.52 -2.38 3.60 0.00 0.27 -4.94 120.51 120.72 1pqn n ALA 123 Ca -0.23 -3.17 -0.20 0.00 0.00 0.00 0.00 53.44 49.84 1pqn n ALA 123 Cb 0.99 -2.27 0.12 0.00 0.00 0.00 0.00 19.45 18.29 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 1.13 -0.27 0.18 0.00 1.74 -1.25 -4.67 116.66 113.51 1pqn n ARG 124 Ca 0.51 -2.22 0.08 0.00 -0.77 0.00 0.00 57.85 55.45 1pqn n ARG 124 Cb 0.52 -0.72 0.59 0.00 -1.02 0.00 0.00 32.46 31.83 1pqn n ARG 124 CO 0.00 0.00 0.00 -0.22 -1.52 0.00 0.00 177.63 175.89 1pqn h LYS 125 N 0.00 0.14 0.00 5.56 3.64 -1.92 -3.48 116.57 120.51 1pqn h LYS 125 Ca -0.31 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.07 1pqn h LYS 125 Cb 1.05 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.84 1pqn h LYS 125 CO 0.30 0.09 0.00 0.41 -2.27 0.00 0.00 179.45 177.98 1pqn n GLY 126 N -1.53 3.03 3.06 5.01 0.00 -1.26 -5.10 105.19 108.40 1pqn n GLY 126 Ca -0.01 -1.97 -0.19 0.00 0.00 0.00 0.00 46.02 43.85 1pqn n GLY 126 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1pqn s ARG 127 N -2.96 0.80 0.00 1.61 3.52 -1.26 -5.26 118.95 115.40 1pqn s ARG 127 Ca 0.00 -0.46 0.28 0.00 -0.13 0.00 0.00 55.73 55.42 1pqn s ARG 127 Cb 0.00 -0.76 0.99 0.00 -1.56 0.00 0.00 34.95 33.61 1pqn s ARG 127 CO 0.00 0.20 1.71 0.41 -0.81 0.00 0.00 175.30 176.81