#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 0.00 -1.46 1.43 9.36 -1.26 -5.03 117.16 120.20 1pqn n TYR 3 Ca 0.00 0.00 -0.19 0.00 3.32 0.00 0.00 57.90 61.03 1pqn n TYR 3 Cb 0.00 -0.14 0.14 0.00 -0.63 0.00 0.00 39.34 38.71 1pqn n TYR 3 CO 0.00 0.00 0.00 -0.12 0.22 0.00 0.00 176.86 176.96 1pqn n MET 4 N -3.16 -1.14 -1.46 2.98 1.56 -1.26 -4.87 117.12 109.77 1pqn n MET 4 Ca -0.04 -1.30 -0.47 0.00 -0.27 0.00 0.00 57.70 55.63 1pqn n MET 4 Cb 0.14 -0.92 -0.08 0.00 2.15 0.00 0.00 33.22 34.51 1pqn n MET 4 CO 0.00 0.00 0.00 -0.11 -0.73 0.00 0.00 175.97 175.13 1pqn n LEU 5 N 0.00 1.73 -4.77 -0.89 -0.00 -1.26 -4.91 117.00 106.91 1pqn n LEU 5 Ca 0.11 0.21 -0.32 0.00 -0.00 0.00 0.00 56.01 56.00 1pqn n LEU 5 Cb 0.38 -1.24 0.07 0.00 -0.00 0.00 0.00 43.42 42.63 1pqn n LEU 5 CO 0.27 -0.89 0.72 -2.16 -0.00 0.00 0.00 177.39 175.33 1pqn s PRO 6 N 7.13 2.47 0.06 1.96 0.04 -1.26 -4.77 135.00 140.63 1pqn s PRO 6 Ca 1.13 1.28 0.01 0.00 0.04 0.00 0.00 61.00 63.46 1pqn s PRO 6 Cb -0.84 -1.92 0.01 0.00 0.04 0.00 0.00 34.50 31.79 1pqn s PRO 6 CO 0.46 -1.49 0.05 -2.39 0.04 0.00 0.00 177.00 173.66 1pqn n HIS 7 N -3.04 -1.38 -3.99 0.56 1.44 -1.26 -2.59 115.22 104.95 1pqn n HIS 7 Ca 0.10 -0.27 -0.29 0.00 -2.01 0.00 0.00 57.72 55.24 1pqn n HIS 7 Cb 0.52 -0.05 -0.17 0.00 0.12 0.00 0.00 29.99 30.42 1pqn n HIS 7 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 1pqn s LEU 8 N 0.00 1.53 -0.28 2.39 1.02 -0.35 -4.73 118.68 118.26 1pqn s LEU 8 Ca 0.04 -0.43 0.14 0.00 0.02 0.00 0.00 54.13 53.90 1pqn s LEU 8 Cb -0.00 -1.07 0.48 0.00 0.02 0.00 0.00 46.19 45.62 1pqn s LEU 8 CO 0.02 -0.07 1.15 0.00 0.02 0.00 0.00 176.35 177.47 1pqn n HIS 9 N 4.81 2.12 -3.64 0.29 1.44 -1.26 -4.45 115.22 114.53 1pqn n HIS 9 Ca -0.16 -2.20 -0.09 0.00 -2.01 0.00 0.00 57.72 53.26 1pqn n HIS 9 Cb 0.50 -0.29 -0.07 0.00 0.12 0.00 0.00 29.99 30.25 1pqn n HIS 9 CO 0.00 0.00 0.00 1.21 -2.81 0.00 0.00 176.34 174.74 1pqn s ASN 10 N -3.68 -0.43 0.35 4.39 3.84 -1.26 -5.04 114.94 113.11 1pqn s ASN 10 Ca 0.41 0.82 0.03 0.00 0.21 0.00 0.00 52.86 54.33 1pqn s ASN 10 Cb 0.37 0.83 0.66 0.00 -0.55 0.00 0.00 41.25 42.56 1pqn s ASN 10 CO 0.00 -0.15 2.01 1.23 -2.79 0.00 0.00 177.10 177.40 1pqn h GLY 11 N 4.12 0.89 1.86 1.21 0.00 -1.99 -1.37 103.07 107.78 1pqn h GLY 11 Ca -0.28 -0.33 -0.00 0.00 0.00 0.00 0.00 47.33 46.72 1pqn h GLY 11 CO 0.11 0.31 0.09 1.49 0.00 0.00 0.00 176.54 178.54 1pqn h TRP 12 N 0.84 0.18 0.05 5.60 6.55 -2.00 -1.75 115.95 125.43 1pqn h TRP 12 Ca 0.24 0.00 -0.25 0.00 0.95 0.00 0.00 58.89 59.83 1pqn h TRP 12 Cb -0.05 -0.06 -0.02 0.00 -0.86 0.00 0.00 29.16 28.17 1pqn h TRP 12 CO -0.00 0.12 -1.26 1.96 -1.05 0.00 0.00 178.44 178.22 1pqn h GLN 13 N 0.20 0.10 0.14 0.49 4.20 -1.69 -2.67 115.11 115.87 1pqn h GLN 13 Ca 0.05 -0.17 -0.01 0.00 0.06 0.00 0.00 58.65 58.58 1pqn h GLN 13 Cb -0.01 0.06 0.00 0.00 0.30 0.00 0.00 27.48 27.83 1pqn h GLN 13 CO -0.01 0.99 -0.07 0.28 -0.67 0.00 0.00 178.83 179.35 1pqn h VAL 14 N 0.03 0.93 -0.05 -0.54 2.07 -0.59 0.19 116.25 118.28 1pqn h VAL 14 Ca -0.12 -0.26 -0.13 0.00 0.82 0.00 0.00 66.70 67.00 1pqn h VAL 14 Cb 1.89 1.09 -0.01 0.00 -1.52 0.00 0.00 31.29 32.74 1pqn h VAL 14 CO 0.14 0.06 -0.57 0.44 0.02 0.00 0.00 177.57 177.66 1pqn h ASP 15 N -0.31 0.19 -0.14 0.57 5.19 -1.54 -2.82 116.42 117.57 1pqn h ASP 15 Ca -0.02 -0.11 -0.04 0.00 -0.62 0.00 0.00 57.03 56.25 1pqn h ASP 15 Cb 0.25 -0.06 -0.00 0.00 0.18 0.00 0.00 39.33 39.70 1pqn h ASP 15 CO 0.03 0.72 -0.07 1.56 -3.12 0.00 0.00 179.24 178.37 1pqn h GLN 16 N 0.13 0.29 -0.90 3.56 1.08 -1.31 0.79 115.11 118.75 1pqn h GLN 16 Ca -0.00 -0.13 0.01 0.00 -1.45 0.00 0.00 58.65 57.08 1pqn h GLN 16 Cb 1.05 -0.01 -0.04 0.00 -0.05 0.00 0.00 27.48 28.43 1pqn h GLN 16 CO 0.08 0.62 0.59 0.00 -0.95 0.00 0.00 178.83 179.18 1pqn h ALA 17 N 0.66 1.36 0.00 3.87 0.00 -0.62 0.36 119.26 124.90 1pqn h ALA 17 Ca 0.03 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 1pqn h ALA 17 Cb 0.54 -0.36 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 1pqn h ALA 17 CO 0.02 0.59 -0.14 0.82 0.00 0.00 0.00 179.25 180.54 1pqn h ILE 18 N 1.21 1.43 -0.03 0.00 2.04 -1.44 -3.32 117.51 117.41 1pqn h ILE 18 Ca 0.33 -2.13 0.01 0.00 1.00 0.00 0.00 64.86 64.07 1pqn h ILE 18 Cb -0.13 2.76 -0.00 0.00 -0.74 0.00 0.00 36.82 38.70 1pqn h ILE 18 CO -0.07 0.49 0.02 0.25 0.00 0.00 0.00 178.15 178.83 1pqn h LEU 19 N -1.00 0.00 0.55 1.44 5.85 0.65 -2.82 115.31 119.98 1pqn h LEU 19 Ca -0.04 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.66 1pqn h LEU 19 Cb 0.89 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.91 1pqn h LEU 19 CO -0.02 0.00 -0.38 0.28 -0.34 0.00 0.00 178.44 177.98 1pqn h SER 20 N 0.00 -0.97 -3.13 1.25 0.02 -0.37 -3.40 113.55 106.95 1pqn h SER 20 Ca 0.01 0.06 -0.56 0.00 -0.84 0.00 0.00 61.79 60.47 1pqn h SER 20 Cb 0.05 0.29 -0.03 0.00 0.14 0.00 0.00 62.40 62.86 1pqn h SER 20 CO -0.00 -0.57 0.68 -1.83 -1.14 0.00 0.00 176.83 173.96 1pqn s GLU 21 N -6.00 4.36 -0.04 3.45 4.04 -1.07 -4.94 118.70 118.50 1pqn s GLU 21 Ca -0.18 1.56 -0.05 0.00 0.04 0.00 0.00 54.97 56.35 1pqn s GLU 21 Cb 0.04 -3.57 -0.02 0.00 0.02 0.00 0.00 34.13 30.61 1pqn s GLU 21 CO 0.62 -0.43 -0.09 0.39 -1.84 0.00 0.00 175.26 173.91 1pqn n GLU 22 N 5.30 0.13 0.02 -4.83 -0.58 -1.26 -4.78 120.64 114.64 1pqn n GLU 22 Ca 0.10 0.05 -0.10 0.00 -0.42 0.00 0.00 57.16 56.79 1pqn n GLU 22 Cb 0.47 -0.67 -0.13 0.00 -0.57 0.00 0.00 31.44 30.53 1pqn n GLU 22 CO 0.00 0.00 0.00 0.22 -0.48 0.00 0.00 177.13 176.87 1pqn h ASP 23 N -0.25 0.11 -3.15 1.62 3.58 -1.92 -3.41 116.42 112.99 1pqn h ASP 23 Ca 0.00 -0.16 -0.31 0.00 0.42 0.00 0.00 57.03 56.98 1pqn h ASP 23 Cb 0.25 -0.03 0.14 0.00 1.72 0.00 0.00 39.33 41.41 1pqn h ASP 23 CO 0.00 1.14 0.21 0.54 -2.88 0.00 0.00 179.24 178.25 1pqn n ARG 24 N -3.25 -1.74 -2.66 0.28 5.12 -1.26 -4.23 116.66 108.93 1pqn n ARG 24 Ca -0.12 -1.43 -0.11 0.00 -1.93 0.00 0.00 57.85 54.26 1pqn n ARG 24 Cb 1.02 -1.12 -0.01 0.00 -1.16 0.00 0.00 32.46 31.19 1pqn n ARG 24 CO 0.00 0.00 0.00 1.33 -1.93 0.00 0.00 177.63 177.03 1pqn n VAL 25 N -3.80 0.00 -3.55 1.55 0.24 -1.08 -4.73 118.33 106.96 1pqn n VAL 25 Ca 0.12 -0.88 -0.17 0.00 -2.04 0.00 0.00 64.34 61.36 1pqn n VAL 25 Cb 0.44 -0.12 -0.06 0.00 -1.47 0.00 0.00 33.84 32.63 1pqn n VAL 25 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 1pqn s VAL 26 N -1.31 0.01 0.07 3.34 0.11 -0.70 -2.61 120.40 119.30 1pqn s VAL 26 Ca 0.07 -0.06 0.06 0.00 -2.93 0.00 0.00 61.98 59.12 1pqn s VAL 26 Cb -0.01 -0.95 -0.04 0.00 -1.53 0.00 0.00 36.38 33.85 1pqn s VAL 26 CO 0.05 -0.03 -0.11 -0.69 -3.33 0.00 0.00 175.10 170.98 1pqn s VAL 27 N -1.28 3.32 -0.23 2.04 1.01 0.15 0.24 120.40 125.65 1pqn s VAL 27 Ca -0.11 -1.13 -0.04 0.00 0.00 0.00 0.00 61.98 60.70 1pqn s VAL 27 Cb -0.01 -2.50 0.09 0.00 0.00 0.00 0.00 36.38 33.97 1pqn s VAL 27 CO 0.09 0.23 0.17 -0.63 0.00 0.00 0.00 175.10 174.96 1pqn s ILE 28 N -1.10 -0.20 0.35 2.22 -1.09 -0.77 -1.81 121.20 118.80 1pqn s ILE 28 Ca 0.19 -0.37 -0.13 0.00 -2.23 0.00 0.00 60.65 58.12 1pqn s ILE 28 Cb -0.11 -0.78 -0.08 0.00 -1.58 0.00 0.00 42.46 39.91 1pqn s ILE 28 CO 0.10 -0.41 0.74 -0.13 -1.23 0.00 0.00 174.94 174.01 1pqn s ARG 29 N 2.22 3.89 0.33 2.79 0.52 -1.05 -2.28 118.95 125.37 1pqn s ARG 29 Ca 0.07 0.56 0.08 0.00 -0.52 0.00 0.00 55.73 55.92 1pqn s ARG 29 Cb -0.16 -2.42 -0.04 0.00 0.52 0.00 0.00 34.95 32.85 1pqn s ARG 29 CO -0.22 0.08 0.10 -0.06 0.02 0.00 0.00 175.30 175.23 1pqn s PHE 30 N -2.14 2.69 0.00 -0.53 0.40 -0.52 0.23 117.98 118.11 1pqn s PHE 30 Ca 0.53 -0.36 0.00 0.00 -0.60 0.00 0.00 56.93 56.49 1pqn s PHE 30 Cb -0.10 -1.55 0.00 0.00 0.51 0.00 0.00 43.02 41.87 1pqn s PHE 30 CO 0.24 0.40 0.00 0.41 0.70 0.00 0.00 175.22 176.97 1pqn n GLY 31 N -1.09 -1.49 3.65 4.36 0.00 -0.54 -4.22 105.19 105.87 1pqn n GLY 31 Ca -0.04 -1.61 -0.35 0.00 0.00 0.00 0.00 46.02 44.03 1pqn n GLY 31 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1pqn s HIS 32 N 0.00 3.13 0.43 1.61 3.76 -1.26 -3.40 115.29 119.55 1pqn s HIS 32 Ca 0.00 0.13 0.11 0.00 -0.15 0.00 0.00 55.06 55.15 1pqn s HIS 32 Cb 0.00 -1.80 0.95 0.00 1.11 0.00 0.00 32.58 32.84 1pqn s HIS 32 CO 0.00 0.40 2.03 0.38 -0.85 0.00 0.00 174.74 176.70 1pqn h ASP 33 N 5.35 0.24 -0.07 1.40 2.03 -1.95 -1.57 116.42 121.85 1pqn h ASP 33 Ca -0.48 -0.02 0.02 0.00 -0.73 0.00 0.00 57.03 55.81 1pqn h ASP 33 Cb 1.19 -0.06 -0.00 0.00 -0.83 0.00 0.00 39.33 39.62 1pqn h ASP 33 CO 0.55 0.26 0.07 -0.50 -1.03 0.00 0.00 179.24 178.59 1pqn h TRP 34 N 0.27 0.00 -3.85 4.15 6.55 -1.95 -3.37 115.95 117.75 1pqn h TRP 34 Ca 0.07 0.00 -0.56 0.00 0.95 0.00 0.00 58.89 59.34 1pqn h TRP 34 Cb 0.12 0.00 0.16 0.00 -0.86 0.00 0.00 29.16 28.58 1pqn h TRP 34 CO 0.00 0.00 0.30 -0.25 -1.05 0.00 0.00 178.44 177.44 1pqn n ASP 35 N -3.93 1.33 0.07 -3.49 9.92 -0.59 -4.87 116.55 114.98 1pqn n ASP 35 Ca -0.01 0.80 -0.13 0.00 -0.53 0.00 0.00 54.79 54.92 1pqn n ASP 35 Cb 0.17 -1.47 -0.07 0.00 -0.64 0.00 0.00 41.12 39.11 1pqn n ASP 35 CO 0.00 0.00 0.00 -0.65 0.13 0.00 0.00 177.20 176.68 1pqn h PRO 36 N 0.41 -0.08 -0.65 -0.24 0.11 -1.88 -2.35 132.00 127.32 1pqn h PRO 36 Ca -0.50 0.01 0.16 0.00 0.11 0.00 0.00 66.00 65.78 1pqn h PRO 36 Cb 1.35 0.02 -0.03 0.00 0.11 0.00 0.00 31.00 32.45 1pqn h PRO 36 CO 0.51 -0.03 0.45 1.15 -0.21 0.00 0.00 178.00 179.87 1pqn h THR 37 N -0.10 0.74 0.00 -1.15 2.02 -1.87 0.26 112.91 112.81 1pqn h THR 37 Ca -0.01 -0.06 -0.12 0.00 0.77 0.00 0.00 66.41 66.99 1pqn h THR 37 Cb 0.08 0.56 -0.02 0.00 -1.74 0.00 0.00 68.15 67.04 1pqn h THR 37 CO 0.01 0.03 -0.58 0.00 0.37 0.00 0.00 175.52 175.35 1pqn h MET 39 N 0.00 0.73 -0.55 0.00 2.86 -0.15 0.29 114.93 118.11 1pqn h MET 39 Ca -0.01 -0.31 -0.10 0.00 -2.06 0.00 0.00 59.70 57.22 1pqn h MET 39 Cb 1.07 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 32.69 1pqn h MET 39 CO 0.08 0.92 -0.05 -0.22 1.06 0.00 0.00 176.91 178.70 1pqn h LYS 40 N 0.51 1.01 -0.02 1.72 1.63 -1.46 0.86 116.57 120.82 1pqn h LYS 40 Ca 0.08 -0.34 -0.20 0.00 -0.85 0.00 0.00 60.65 59.34 1pqn h LYS 40 Cb 0.69 -0.08 -0.01 0.00 -0.60 0.00 0.00 32.23 32.23 1pqn h LYS 40 CO 0.05 1.03 -0.85 0.52 -3.45 0.00 0.00 179.45 176.75 1pqn h MET 41 N 0.89 0.30 0.21 1.90 2.86 -1.46 -2.84 114.93 116.79 1pqn h MET 41 Ca 0.15 -0.30 -0.31 0.00 -2.06 0.00 0.00 59.70 57.18 1pqn h MET 41 Cb 0.60 0.08 0.04 0.00 0.06 0.00 0.00 31.60 32.38 1pqn h MET 41 CO 0.04 0.98 -1.35 -0.44 1.06 0.00 0.00 176.91 177.21 1pqn h ASP 42 N 0.18 0.83 -0.77 1.22 3.32 -0.28 -2.51 116.42 118.41 1pqn h ASP 42 Ca -0.05 -0.89 -0.00 0.00 0.02 0.00 0.00 57.03 56.11 1pqn h ASP 42 Cb 1.46 -0.27 -0.04 0.00 0.22 0.00 0.00 39.33 40.71 1pqn h ASP 42 CO 0.14 1.65 0.47 1.05 -1.72 0.00 0.00 179.24 180.84 1pqn h GLU 43 N 0.13 1.04 -0.24 3.56 4.11 0.68 -2.51 114.58 121.35 1pqn h GLU 43 Ca -0.23 -0.09 -0.18 0.00 0.07 0.00 0.00 59.36 58.94 1pqn h GLU 43 Cb 2.04 -0.22 -0.00 0.00 0.50 0.00 0.00 28.75 31.07 1pqn h GLU 43 CO 0.25 0.72 -0.57 -0.24 0.07 0.00 0.00 179.01 179.25 1pqn h VAL 44 N 1.05 1.30 -0.56 -1.06 3.04 -1.60 -3.23 116.25 115.19 1pqn h VAL 44 Ca 0.28 -1.78 0.11 0.00 -1.01 0.00 0.00 66.70 64.30 1pqn h VAL 44 Cb -0.06 1.72 -0.10 0.00 -2.01 0.00 0.00 31.29 30.84 1pqn h VAL 44 CO -0.05 0.57 -0.07 -0.07 -1.01 0.00 0.00 177.57 176.94 1pqn h LEU 45 N 0.56 -0.38 -1.54 3.16 -0.00 -1.01 0.16 115.31 116.25 1pqn h LEU 45 Ca 0.01 0.15 0.07 0.00 -0.00 0.00 0.00 57.88 58.11 1pqn h LEU 45 Cb 1.15 0.29 -0.04 0.00 -0.00 0.00 0.00 40.66 42.07 1pqn h LEU 45 CO 0.12 -0.14 0.40 0.22 -0.00 0.00 0.00 178.44 179.04 1pqn h TYR 46 N 0.05 0.57 -0.14 1.13 3.20 -1.52 0.35 116.97 120.61 1pqn h TYR 46 Ca 0.28 0.01 0.00 0.00 3.14 0.00 0.00 58.73 62.16 1pqn h TYR 46 Cb 0.44 -0.19 0.00 0.00 1.54 0.00 0.00 36.73 38.52 1pqn h TYR 46 CO -0.40 0.30 0.00 0.43 -1.64 0.00 0.00 178.16 176.85 1pqn n SER 47 N -4.48 1.68 -1.94 -2.11 7.64 0.34 -4.01 113.62 110.73 1pqn n SER 47 Ca 0.09 -1.67 0.01 0.00 1.01 0.00 0.00 58.87 58.30 1pqn n SER 47 Cb 0.26 -0.09 0.03 0.00 -1.01 0.00 0.00 64.21 63.40 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 0.32 0.39 -0.02 0.44 -6.64 0.38 -4.94 119.36 109.28 1pqn n ILE 48 Ca 0.17 -1.44 -0.03 0.00 -1.77 0.00 0.00 62.75 59.67 1pqn n ILE 48 Cb 0.34 1.02 -0.01 0.00 -1.44 0.00 0.00 39.64 39.56 1pqn n ILE 48 CO 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 176.55 174.78 1pqn n ALA 49 N -0.09 1.60 -0.30 -1.28 0.00 0.94 -4.46 120.51 116.91 1pqn n ALA 49 Ca -0.01 -0.35 0.35 0.00 0.00 0.00 0.00 53.44 53.43 1pqn n ALA 49 Cb 0.96 0.08 0.74 0.00 0.00 0.00 0.00 19.45 21.23 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 -0.36 0.00 0.00 0.00 5.08 -1.83 0.89 114.58 118.36 1pqn h GLU 50 Ca 0.00 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 58.26 1pqn h GLU 50 Cb 0.36 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.60 1pqn h GLU 50 CO 0.00 0.00 -0.49 1.57 -1.00 0.00 0.00 179.01 179.09 1pqn h LYS 51 N 0.00 0.00 -0.36 2.33 2.10 -1.92 -3.03 116.57 115.70 1pqn h LYS 51 Ca 0.55 0.00 -0.15 0.00 -2.00 0.00 0.00 60.65 59.05 1pqn h LYS 51 Cb 2.28 0.00 -0.09 0.00 -0.90 0.00 0.00 32.23 33.52 1pqn h LYS 51 CO -0.01 0.49 -0.02 1.33 -2.00 0.00 0.00 179.45 179.24 1pqn n VAL 52 N -3.90 2.51 -0.10 0.07 0.24 0.30 -4.74 118.33 112.72 1pqn n VAL 52 Ca -0.01 -2.48 -0.06 0.00 -2.04 0.00 0.00 64.34 59.74 1pqn n VAL 52 Cb 0.51 -0.31 0.00 0.00 -1.47 0.00 0.00 33.84 32.58 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 1.18 -0.01 -0.80 7.34 1.79 -1.19 -0.28 116.57 124.61 1pqn h LYS 53 Ca 0.18 0.00 -0.19 0.00 -2.18 0.00 0.00 60.65 58.47 1pqn h LYS 53 Cb 1.66 0.00 -0.11 0.00 -1.58 0.00 0.00 32.23 32.20 1pqn h LYS 53 CO 0.38 -0.01 0.24 0.09 -1.08 0.00 0.00 179.45 179.07 1pqn n ASN 54 N -5.28 4.42 -0.00 0.86 4.13 -1.26 -4.13 115.26 114.00 1pqn n ASN 54 Ca 0.01 -3.03 -0.00 0.00 1.68 0.00 0.00 54.58 53.23 1pqn n ASN 54 Cb 0.20 -0.71 -0.00 0.00 -1.54 0.00 0.00 39.78 37.72 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 -0.08 0.00 -3.96 3.10 3.72 -0.37 -4.98 117.46 114.89 1pqn n PHE 55 Ca 0.35 0.00 0.02 0.00 -0.05 0.00 0.00 57.45 57.77 1pqn n PHE 55 Cb 1.24 -0.02 0.01 0.00 -0.94 0.00 0.00 39.48 39.78 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 -2.01 -2.32 0.35 4.37 0.00 -0.26 -2.63 121.76 119.26 1pqn s ALA 56 Ca -0.00 0.00 0.06 0.00 0.00 0.00 0.00 51.96 52.02 1pqn s ALA 56 Cb 0.00 0.85 -0.02 0.00 0.00 0.00 0.00 23.12 23.95 1pqn s ALA 56 CO 0.01 -1.13 0.22 1.33 0.00 0.00 0.00 175.76 176.19 1pqn n VAL 57 N -0.85 0.00 -3.90 0.00 0.24 -1.07 -4.47 118.33 108.27 1pqn n VAL 57 Ca 0.02 -2.35 -0.09 0.00 -2.04 0.00 0.00 64.34 59.88 1pqn n VAL 57 Cb 0.59 1.05 -0.07 0.00 -1.47 0.00 0.00 33.84 33.93 1pqn n VAL 57 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 1pqn s ILE 58 N -3.21 0.11 -0.30 1.34 1.09 -1.26 0.32 121.20 119.29 1pqn s ILE 58 Ca 0.32 -1.26 -0.18 0.00 -1.10 0.00 0.00 60.65 58.43 1pqn s ILE 58 Cb 0.02 -1.57 0.19 0.00 -1.06 0.00 0.00 42.46 40.04 1pqn s ILE 58 CO 0.22 -0.48 1.19 -0.31 -0.10 0.00 0.00 174.94 175.46 1pqn s TYR 59 N -3.91 -0.27 1.03 3.97 2.02 -0.75 -4.87 117.35 114.57 1pqn s TYR 59 Ca 0.11 0.47 -0.14 0.00 -0.37 0.00 0.00 57.07 57.14 1pqn s TYR 59 Cb 0.04 0.16 0.20 0.00 -0.40 0.00 0.00 41.96 41.96 1pqn s TYR 59 CO -0.06 -0.13 1.11 -0.51 -1.57 0.00 0.00 175.55 174.39 1pqn s LEU 60 N 1.96 1.50 -0.22 -1.29 1.43 -1.07 -2.54 118.68 118.45 1pqn s LEU 60 Ca -0.02 0.99 -0.05 0.00 -1.03 0.00 0.00 54.13 54.02 1pqn s LEU 60 Cb -0.03 -3.09 0.11 0.00 0.03 0.00 0.00 46.19 43.21 1pqn s LEU 60 CO -0.15 -3.23 0.40 -0.69 0.23 0.00 0.00 176.35 172.91 1pqn s VAL 61 N -3.07 -0.64 -0.08 -1.59 1.01 0.14 -1.21 120.40 114.96 1pqn s VAL 61 Ca 0.66 0.06 -0.30 0.00 0.00 0.00 0.00 61.98 62.41 1pqn s VAL 61 Cb -0.16 -0.74 -0.04 0.00 0.00 0.00 0.00 36.38 35.44 1pqn s VAL 61 CO 0.56 -0.01 1.53 -1.81 0.00 0.00 0.00 175.10 175.37 1pqn s ASP 62 N 2.59 6.75 -0.02 3.32 1.01 -1.22 -1.47 116.67 127.64 1pqn s ASP 62 Ca 0.05 2.08 0.11 0.00 0.71 0.00 0.00 52.55 55.50 1pqn s ASP 62 Cb -0.14 -2.54 0.35 0.00 1.01 0.00 0.00 42.92 41.61 1pqn s ASP 62 CO -0.14 -0.87 1.25 0.00 0.21 0.00 0.00 175.17 175.62 1pqn n ILE 63 N 5.40 0.67 -0.02 0.77 3.06 -1.25 -2.51 119.36 125.49 1pqn n ILE 63 Ca 0.16 -0.54 -0.02 0.00 -2.50 0.00 0.00 62.75 59.85 1pqn n ILE 63 Cb 0.43 0.14 -0.01 0.00 0.54 0.00 0.00 39.64 40.74 1pqn n ILE 63 CO 0.00 0.00 0.00 0.41 -2.50 0.00 0.00 176.55 174.46 1pqn n THR 64 N 0.55 0.18 -0.05 9.51 -1.04 -1.26 -4.82 114.28 117.35 1pqn n THR 64 Ca 0.13 -0.07 -0.22 0.00 -2.04 0.00 0.00 64.05 61.86 1pqn n THR 64 Cb 0.39 -0.63 -0.13 0.00 -1.82 0.00 0.00 70.33 68.14 1pqn n THR 64 CO 0.00 0.00 0.00 1.21 -0.64 0.00 0.00 175.07 175.64 1pqn n GLU 65 N -2.61 0.67 -3.00 -2.82 2.13 -1.26 -4.78 120.64 108.98 1pqn n GLU 65 Ca -0.05 0.42 -0.43 0.00 0.66 0.00 0.00 57.16 57.75 1pqn n GLU 65 Cb 0.56 -1.73 -0.05 0.00 0.27 0.00 0.00 31.44 30.49 1pqn n GLU 65 CO 0.00 0.00 0.00 0.08 -0.41 0.00 0.00 177.13 176.80 1pqn s VAL 66 N -2.46 4.64 -1.09 6.31 1.01 -1.05 -4.98 120.40 122.78 1pqn s VAL 66 Ca -0.25 -0.03 -0.23 0.00 0.00 0.00 0.00 61.98 61.47 1pqn s VAL 66 Cb 0.06 -4.40 -0.08 0.00 0.00 0.00 0.00 36.38 31.96 1pqn s VAL 66 CO 0.68 -0.92 1.95 -2.16 0.00 0.00 0.00 175.10 174.66 1pqn s PRO 67 N 3.29 2.44 0.29 2.72 0.04 -1.26 -4.54 135.00 137.97 1pqn s PRO 67 Ca 0.24 -0.84 0.07 0.00 0.04 0.00 0.00 61.00 60.51 1pqn s PRO 67 Cb -0.15 -5.17 0.44 0.00 0.04 0.00 0.00 34.50 29.66 1pqn s PRO 67 CO 0.17 -3.88 1.68 0.38 0.04 0.00 0.00 177.00 175.39 1pqn h ASP 68 N 10.33 0.19 0.00 6.66 2.03 -1.91 -3.44 116.42 130.27 1pqn h ASP 68 Ca 0.17 -0.09 0.00 0.00 -0.73 0.00 0.00 57.03 56.38 1pqn h ASP 68 Cb 0.96 -0.05 0.00 0.00 -0.83 0.00 0.00 39.33 39.41 1pqn h ASP 68 CO 1.21 0.63 0.00 0.33 -1.03 0.00 0.00 179.24 180.38 1pqn n PHE 69 N -3.98 -3.52 0.00 4.15 7.35 -1.26 -5.07 117.46 115.13 1pqn n PHE 69 Ca -0.02 0.93 0.00 0.00 -0.76 0.00 0.00 57.45 57.60 1pqn n PHE 69 Cb 0.51 2.39 0.00 0.00 0.35 0.00 0.00 39.48 42.74 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 -3.14 0.00 0.00 -2.13 4.13 -1.26 -4.81 115.26 108.05 1pqn n ASN 70 Ca 0.00 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.26 1pqn n ASN 70 Cb 0.00 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.24 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 0.00 0.00 0.00 3.52 3.00 -1.26 -1.84 118.16 121.58 1pqn n LYS 71 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.31 1pqn n LYS 71 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.03 1pqn n LYS 71 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.40 177.28 1pqn n MET 72 N 0.00 0.00 -2.12 1.64 1.56 -1.26 -4.99 117.12 111.95 1pqn n MET 72 Ca 0.00 0.00 -0.03 0.00 -0.27 0.00 0.00 57.70 57.40 1pqn n MET 72 Cb 0.00 -0.03 0.05 0.00 2.15 0.00 0.00 33.22 35.40 1pqn n MET 72 CO 0.00 0.00 0.00 0.98 -0.73 0.00 0.00 175.97 176.22 1pqn n TYR 73 N -2.10 -0.94 -0.34 1.12 9.36 -1.16 -4.96 117.16 118.13 1pqn n TYR 73 Ca 0.00 -1.33 0.31 0.00 3.32 0.00 0.00 57.90 60.20 1pqn n TYR 73 Cb 0.00 0.93 0.64 0.00 -0.63 0.00 0.00 39.34 40.29 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 0.89 0.16 -6.36 2.98 4.39 -1.75 -3.39 114.58 111.51 1pqn h GLU 74 Ca -0.44 -0.01 -0.55 0.00 0.34 0.00 0.00 59.36 58.71 1pqn h GLU 74 Cb 1.37 -0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 29.97 1pqn h GLU 74 CO -0.16 0.11 0.80 -0.48 -1.16 0.00 0.00 179.01 178.12 1pqn s LEU 75 N -8.98 4.31 0.18 1.33 0.05 -1.26 -4.71 118.68 109.59 1pqn s LEU 75 Ca -0.07 2.04 0.00 0.00 0.05 0.00 0.00 54.13 56.15 1pqn s LEU 75 Cb 0.25 -3.56 0.00 0.00 -2.05 0.00 0.00 46.19 40.83 1pqn s LEU 75 CO 0.81 -0.69 0.00 0.00 -0.55 0.00 0.00 176.35 175.92 1pqn n TYR 76 N 5.34 -3.33 -1.79 3.48 4.19 -1.26 -5.13 117.16 118.66 1pqn n TYR 76 Ca 0.13 0.62 -0.40 0.00 3.31 0.00 0.00 57.90 61.55 1pqn n TYR 76 Cb 0.44 1.85 0.01 0.00 0.49 0.00 0.00 39.34 42.13 1pqn n TYR 76 CO 0.00 0.00 0.00 0.34 0.91 0.00 0.00 176.86 178.11 1pqn s ASP 77 N -1.37 6.08 0.08 2.98 -1.08 -1.26 -4.94 116.67 117.16 1pqn s ASP 77 Ca 0.00 2.99 -0.29 0.00 -0.52 0.00 0.00 52.55 54.73 1pqn s ASP 77 Cb 0.00 -2.66 -0.13 0.00 -1.46 0.00 0.00 42.92 38.67 1pqn s ASP 77 CO 0.00 -1.05 1.46 -0.65 0.52 0.00 0.00 175.17 175.46 1pqn h PRO 78 N 2.63 -0.68 -2.99 4.34 0.11 -2.00 -3.47 132.00 129.94 1pqn h PRO 78 Ca -0.51 0.05 0.06 0.00 0.11 0.00 0.00 66.00 65.71 1pqn h PRO 78 Cb 1.25 0.15 -0.04 0.00 0.11 0.00 0.00 31.00 32.47 1pqn h PRO 78 CO 0.62 -0.45 0.24 0.00 -0.21 0.00 0.00 178.00 178.20 1pqn s THR 80 N -3.68 0.00 0.25 0.00 -1.32 -1.25 -3.95 115.64 105.69 1pqn s THR 80 Ca 0.12 0.00 0.10 0.00 -1.21 0.00 0.00 61.69 60.69 1pqn s THR 80 Cb -0.06 -1.00 -0.04 0.00 -1.51 0.00 0.00 72.50 69.89 1pqn s THR 80 CO 0.08 0.00 -0.04 -0.69 -2.21 0.00 0.00 174.62 171.75 1pqn s VAL 81 N -1.68 3.29 0.30 5.08 1.01 -1.25 -1.43 120.40 125.72 1pqn s VAL 81 Ca 0.09 -1.94 -0.03 0.00 0.00 0.00 0.00 61.98 60.11 1pqn s VAL 81 Cb -0.01 -2.73 -0.01 0.00 0.00 0.00 0.00 36.38 33.63 1pqn s VAL 81 CO -0.05 -0.34 0.40 -0.04 0.00 0.00 0.00 175.10 175.07 1pqn s MET 82 N -3.52 1.73 0.14 2.72 -1.94 -0.97 -4.76 119.30 112.70 1pqn s MET 82 Ca 0.30 -1.68 0.08 0.00 -1.71 0.00 0.00 55.69 52.68 1pqn s MET 82 Cb -0.07 0.41 -0.04 0.00 2.01 0.00 0.00 34.83 37.14 1pqn s MET 82 CO 0.19 -0.69 -0.17 -0.06 -0.01 0.00 0.00 175.02 174.27 1pqn s PHE 83 N -3.43 1.69 -0.05 -0.03 0.40 0.20 -1.84 117.98 114.92 1pqn s PHE 83 Ca 0.32 -0.49 -0.00 0.00 -0.60 0.00 0.00 56.93 56.16 1pqn s PHE 83 Cb 0.01 -0.87 0.03 0.00 0.51 0.00 0.00 43.02 42.70 1pqn s PHE 83 CO 0.18 0.26 -0.01 -0.06 0.70 0.00 0.00 175.22 176.29 1pqn s PHE 84 N -1.93 0.53 -0.03 0.36 0.40 0.14 -2.60 117.98 114.85 1pqn s PHE 84 Ca 0.12 -0.09 -0.08 0.00 -0.60 0.00 0.00 56.93 56.28 1pqn s PHE 84 Cb -0.06 -0.60 0.01 0.00 0.51 0.00 0.00 43.02 42.88 1pqn s PHE 84 CO 0.05 -0.21 0.18 0.12 0.70 0.00 0.00 175.22 176.07 1pqn s PHE 85 N 1.35 -0.08 -1.09 0.36 5.36 -1.26 -1.72 117.98 120.90 1pqn s PHE 85 Ca -0.05 0.15 0.00 0.00 -0.96 0.00 0.00 56.93 56.07 1pqn s PHE 85 Cb -0.13 0.01 0.00 0.00 -0.34 0.00 0.00 43.02 42.56 1pqn s PHE 85 CO -0.02 -0.24 0.00 -2.13 -1.46 0.00 0.00 175.22 171.36 1pqn n ARG 86 N 1.92 -2.06 -2.49 10.12 3.00 -1.26 -0.04 116.66 125.85 1pqn n ARG 86 Ca -0.19 0.62 -0.21 0.00 -0.00 0.00 0.00 57.85 58.07 1pqn n ARG 86 Cb 0.57 -5.15 -0.00 0.00 0.00 0.00 0.00 32.46 27.88 1pqn n ARG 86 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.63 175.92 1pqn n ASN 87 N -1.54 -5.86 -1.67 6.15 2.85 -1.26 -4.98 115.26 108.95 1pqn n ASN 87 Ca -0.14 -0.05 0.00 0.00 -0.11 0.00 0.00 54.58 54.28 1pqn n ASN 87 Cb 0.57 -4.86 0.00 0.00 1.24 0.00 0.00 39.78 36.73 1pqn n ASN 87 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 1pqn n LYS 88 N -3.15 1.67 -3.78 1.20 3.00 0.94 -5.10 118.16 112.93 1pqn n LYS 88 Ca -0.22 0.00 -0.37 0.00 -0.00 0.00 0.00 58.31 57.72 1pqn n LYS 88 Cb 0.68 0.00 -0.12 0.00 0.00 0.00 0.00 35.03 35.58 1pqn n LYS 88 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.40 175.82 1pqn s HIS 89 N 0.56 3.35 0.15 5.64 2.46 -1.26 -4.36 115.29 121.82 1pqn s HIS 89 Ca 0.00 -1.81 0.08 0.00 0.47 0.00 0.00 55.06 53.80 1pqn s HIS 89 Cb 0.00 -2.54 -0.04 0.00 -0.13 0.00 0.00 32.58 29.87 1pqn s HIS 89 CO 0.00 -0.83 -0.17 0.42 -2.47 0.00 0.00 174.74 171.69 1pqn s ILE 90 N 1.30 1.70 0.00 0.89 1.01 -1.07 -5.03 121.20 120.00 1pqn s ILE 90 Ca 0.00 -1.87 0.00 0.00 0.00 0.00 0.00 60.65 58.79 1pqn s ILE 90 Cb -0.21 -1.77 0.00 0.00 0.01 0.00 0.00 42.46 40.49 1pqn s ILE 90 CO -0.00 -0.34 0.00 0.23 0.00 0.00 0.00 174.94 174.83 1pqn n MET 91 N 0.36 0.00 -1.57 2.79 2.81 -1.26 -2.24 117.12 118.01 1pqn n MET 91 Ca -0.14 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.75 1pqn n MET 91 Cb 0.57 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 33.08 1pqn n MET 91 CO 0.00 0.00 0.00 -0.89 1.51 0.00 0.00 175.97 176.59 1pqn n ILE 92 N -0.46 -5.19 -2.70 2.02 5.41 -1.26 0.61 119.36 117.80 1pqn n ILE 92 Ca 0.00 2.33 -0.28 0.00 1.00 0.00 0.00 62.75 65.80 1pqn n ILE 92 Cb 0.00 -3.18 -0.01 0.00 -0.71 0.00 0.00 39.64 35.74 1pqn n ILE 92 CO 0.00 0.00 0.00 1.51 0.00 0.00 0.00 176.55 178.06 1pqn s ASP 93 N -2.93 6.32 0.01 4.38 -4.77 -1.26 -4.31 116.67 114.12 1pqn s ASP 93 Ca 0.00 0.97 -0.25 0.00 -3.30 0.00 0.00 52.55 49.97 1pqn s ASP 93 Cb 0.00 -2.26 -0.18 0.00 -1.09 0.00 0.00 42.92 39.38 1pqn s ASP 93 CO 0.00 -0.53 1.39 -0.07 0.70 0.00 0.00 175.17 176.66 1pqn h LEU 94 N 0.49 -0.05 -6.16 2.11 3.38 -1.91 -3.45 115.31 109.71 1pqn h LEU 94 Ca -0.47 -0.31 0.14 0.00 0.09 0.00 0.00 57.88 57.33 1pqn h LEU 94 Cb 1.20 0.01 -0.21 0.00 0.09 0.00 0.00 40.66 41.75 1pqn h LEU 94 CO 0.62 0.29 -0.08 -0.83 0.09 0.00 0.00 178.44 178.54 1pqn s GLY 95 N -2.85 -0.68 0.30 0.83 0.00 -1.26 -4.16 107.32 99.50 1pqn s GLY 95 Ca -0.15 2.32 0.00 0.00 0.00 0.00 0.00 44.72 46.89 1pqn s GLY 95 CO 0.65 3.46 0.00 2.41 0.00 0.00 0.00 173.10 179.62 1pqn n THR 96 N 5.39 0.00 0.00 0.90 -1.04 -1.26 -4.64 114.28 113.63 1pqn n THR 96 Ca -0.05 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.96 1pqn n THR 96 Cb 0.52 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.03 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 -1.43 1.87 3.61 3.41 0.00 -1.26 -5.09 105.19 106.30 1pqn n GLY 97 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1pqn n GLY 97 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1pqn s ASN 98 N -2.00 -0.06 -0.45 1.61 2.47 -1.26 -5.10 114.94 110.15 1pqn s ASN 98 Ca 0.00 -0.07 -0.27 0.00 0.42 0.00 0.00 52.86 52.94 1pqn s ASN 98 Cb 0.00 0.12 -0.05 0.00 -1.45 0.00 0.00 41.25 39.86 1pqn s ASN 98 CO 0.00 -0.21 2.23 0.21 -3.72 0.00 0.00 177.10 175.61 1pqn s ASN 99 N -2.72 4.86 -0.31 -4.21 2.47 -1.26 -4.80 114.94 108.97 1pqn s ASN 99 Ca 0.13 1.10 -0.11 0.00 0.42 0.00 0.00 52.86 54.40 1pqn s ASN 99 Cb 0.04 -2.51 0.19 0.00 -1.45 0.00 0.00 41.25 37.51 1pqn s ASN 99 CO -0.04 -2.55 1.07 0.21 -3.72 0.00 0.00 177.10 172.07 1pqn s ASN 100 N 10.36 -0.30 0.33 -4.21 3.04 -1.26 -5.15 114.94 117.75 1pqn s ASN 100 Ca 0.91 -0.04 -0.26 0.00 0.04 0.00 0.00 52.86 53.51 1pqn s ASN 100 Cb -0.19 0.85 -0.13 0.00 -1.54 0.00 0.00 41.25 40.24 1pqn s ASN 100 CO 0.27 -0.05 0.94 2.29 -3.04 0.00 0.00 177.10 177.52 1pqn n LYS 101 N 4.49 1.23 -2.94 0.43 2.85 -1.26 -4.85 118.16 118.10 1pqn n LYS 101 Ca 0.08 0.43 -0.44 0.00 -1.05 0.00 0.00 58.31 57.33 1pqn n LYS 101 Cb 0.60 -1.83 -0.03 0.00 -0.65 0.00 0.00 35.03 33.13 1pqn n LYS 101 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 177.40 177.77 1pqn s ILE 102 N -1.16 4.71 -0.14 0.58 -1.09 -1.26 -4.75 121.20 118.10 1pqn s ILE 102 Ca 0.60 -1.41 0.16 0.00 -2.23 0.00 0.00 60.65 57.77 1pqn s ILE 102 Cb -0.66 -4.74 -0.22 0.00 -1.58 0.00 0.00 42.46 35.26 1pqn s ILE 102 CO 0.59 -1.46 0.12 -0.46 -1.23 0.00 0.00 174.94 172.50 1pqn n ASN 103 N 6.60 0.83 0.01 3.58 6.94 -1.25 -3.74 115.26 128.22 1pqn n ASN 103 Ca 0.18 0.00 -0.00 0.00 -0.02 0.00 0.00 54.58 54.74 1pqn n ASN 103 Cb 0.48 1.08 -0.10 0.00 -2.36 0.00 0.00 39.78 38.88 1pqn n ASN 103 CO 0.00 0.00 0.00 1.87 -1.03 0.00 0.00 177.26 178.10 1pqn n TRP 104 N -2.54 0.74 -1.64 -2.53 -0.00 -1.26 -4.31 117.44 105.90 1pqn n TRP 104 Ca -0.23 0.25 0.00 0.00 -0.00 0.00 0.00 57.50 57.51 1pqn n TRP 104 Cb 0.95 -1.01 0.00 0.00 -0.00 0.00 0.00 31.31 31.24 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 -2.43 -2.28 -3.15 5.87 0.00 -1.26 -4.62 120.51 112.65 1pqn n ALA 105 Ca -0.12 0.36 0.06 0.00 0.00 0.00 0.00 53.44 53.74 1pqn n ALA 105 Cb 0.85 -1.22 -0.01 0.00 0.00 0.00 0.00 19.45 19.07 1pqn n ALA 105 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.50 178.91 1pqn s MET 106 N -1.44 0.02 0.00 0.00 0.00 -1.26 -5.01 119.30 111.61 1pqn s MET 106 Ca 0.00 0.02 0.00 0.00 0.00 0.00 0.00 55.69 55.71 1pqn s MET 106 Cb 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34.83 34.84 1pqn s MET 106 CO 0.00 -0.03 0.00 -0.85 0.00 0.00 0.00 175.02 174.14 1pqn n GLU 107 N 5.17 0.00 0.00 4.11 0.00 -1.26 -4.94 120.64 123.72 1pqn n GLU 107 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.20 1pqn n GLU 107 Cb 0.58 0.00 0.00 0.00 0.00 0.00 0.00 31.44 32.02 1pqn n GLU 107 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.13 176.88 1pqn n ASP 108 N 0.00 -1.31 0.00 -1.84 9.92 -1.26 -2.63 116.55 119.43 1pqn n ASP 108 Ca 0.00 0.00 0.05 0.00 -0.53 0.00 0.00 54.79 54.31 1pqn n ASP 108 Cb 0.00 0.00 0.29 0.00 -0.64 0.00 0.00 41.12 40.77 1pqn n ASP 108 CO 0.00 0.00 0.00 2.29 0.13 0.00 0.00 177.20 179.62 1pqn n LYS 109 N 0.00 0.97 0.00 -1.24 2.85 -1.26 -3.12 118.16 116.35 1pqn n LYS 109 Ca 0.00 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.26 1pqn n LYS 109 Cb 0.00 -1.16 0.00 0.00 -0.65 0.00 0.00 35.03 33.22 1pqn n LYS 109 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 177.40 178.39 1pqn n GLN 110 N -0.66 0.00 -0.01 -1.58 6.02 -1.08 -3.93 117.38 116.14 1pqn n GLN 110 Ca 0.07 0.12 -0.12 0.00 -0.01 0.00 0.00 57.00 57.06 1pqn n GLN 110 Cb 0.03 -0.49 -0.08 0.00 1.02 0.00 0.00 30.24 30.72 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 0.09 -0.00 -1.09 4.57 -1.66 -2.84 114.58 113.64 1pqn h GLU 111 Ca 0.00 -0.03 0.03 0.00 -1.18 0.00 0.00 59.36 58.18 1pqn h GLU 111 Cb 0.00 -0.01 -0.05 0.00 -0.16 0.00 0.00 28.75 28.54 1pqn h GLU 111 CO 0.00 0.37 -0.28 1.98 -1.18 0.00 0.00 179.01 179.90 1pqn h MET 112 N -0.21 -0.41 -0.93 1.92 4.05 -1.73 -1.60 114.93 116.03 1pqn h MET 112 Ca 0.01 0.03 0.18 0.00 -0.28 0.00 0.00 59.70 59.64 1pqn h MET 112 Cb 0.33 0.09 -0.11 0.00 -0.80 0.00 0.00 31.60 31.12 1pqn h MET 112 CO 0.00 -0.27 0.52 0.28 0.23 0.00 0.00 176.91 177.67 1pqn h VAL 113 N -0.42 0.68 -0.54 -5.77 2.07 -1.68 0.42 116.25 111.01 1pqn h VAL 113 Ca 0.06 -0.23 -0.00 0.00 0.82 0.00 0.00 66.70 67.36 1pqn h VAL 113 Cb 0.51 -0.04 -0.03 0.00 -1.52 0.00 0.00 31.29 30.21 1pqn h VAL 113 CO -0.24 0.12 0.33 0.44 0.02 0.00 0.00 177.57 178.24 1pqn h ASP 114 N 0.66 0.64 0.35 0.57 3.32 -1.07 0.16 116.42 121.05 1pqn h ASP 114 Ca 0.54 -0.05 -0.02 0.00 0.02 0.00 0.00 57.03 57.52 1pqn h ASP 114 Cb 0.84 -0.16 0.00 0.00 0.22 0.00 0.00 39.33 40.23 1pqn h ASP 114 CO -0.40 0.51 -0.17 0.40 -1.72 0.00 0.00 179.24 177.86 1pqn h ILE 115 N 0.72 0.49 -0.87 0.35 1.08 -0.11 -2.84 117.51 116.34 1pqn h ILE 115 Ca 0.19 -0.70 0.15 0.00 -0.39 0.00 0.00 64.86 64.11 1pqn h ILE 115 Cb -0.02 0.76 -0.09 0.00 -3.07 0.00 0.00 36.82 34.40 1pqn h ILE 115 CO -0.04 0.10 0.46 0.40 -0.69 0.00 0.00 178.15 178.38 1pqn h ILE 116 N -0.94 0.74 -0.56 -0.67 2.04 -0.24 0.46 117.51 118.34 1pqn h ILE 116 Ca -0.05 -0.22 0.01 0.00 1.00 0.00 0.00 64.86 65.60 1pqn h ILE 116 Cb 0.52 0.03 -0.03 0.00 -0.74 0.00 0.00 36.82 36.60 1pqn h ILE 116 CO 0.08 0.12 0.37 -0.08 0.00 0.00 0.00 178.15 178.64 1pqn h GLU 117 N 0.65 0.72 0.00 2.37 4.81 -0.71 0.39 114.58 122.80 1pqn h GLU 117 Ca 0.47 -0.04 -0.02 0.00 -0.13 0.00 0.00 59.36 59.64 1pqn h GLU 117 Cb 0.66 -0.16 -0.00 0.00 0.63 0.00 0.00 28.75 29.87 1pqn h GLU 117 CO -0.36 0.47 -0.09 1.15 -0.73 0.00 0.00 179.01 179.46 1pqn h THR 118 N 0.74 1.63 -0.79 0.32 2.02 -0.52 -2.75 112.91 113.55 1pqn h THR 118 Ca 0.21 -2.26 0.01 0.00 0.77 0.00 0.00 66.41 65.15 1pqn h THR 118 Cb -0.04 3.12 -0.04 0.00 -1.74 0.00 0.00 68.15 69.45 1pqn h THR 118 CO -0.05 0.55 0.53 0.58 0.37 0.00 0.00 175.52 177.50 1pqn h VAL 119 N -1.00 1.19 0.00 3.16 2.07 -0.09 0.69 116.25 122.27 1pqn h VAL 119 Ca -0.02 -0.36 0.00 0.00 0.82 0.00 0.00 66.70 67.13 1pqn h VAL 119 Cb 0.96 0.04 0.00 0.00 -1.52 0.00 0.00 31.29 30.77 1pqn h VAL 119 CO -0.01 0.19 0.00 -1.22 0.02 0.00 0.00 177.57 176.55 1pqn n TYR 120 N -4.42 0.00 -0.01 1.57 4.02 0.13 -0.51 117.16 117.94 1pqn n TYR 120 Ca 0.09 0.00 0.21 0.00 -0.01 0.00 0.00 57.90 58.19 1pqn n TYR 120 Cb 0.04 -0.22 0.70 0.00 -0.02 0.00 0.00 39.34 39.84 1pqn n TYR 120 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1pqn h ARG 121 N 0.00 0.00 0.03 -0.72 3.08 -1.57 -1.84 114.38 113.36 1pqn h ARG 121 Ca 0.00 0.00 -0.11 0.00 0.07 0.00 0.00 59.98 59.94 1pqn h ARG 121 Cb 0.00 0.00 0.01 0.00 0.08 0.00 0.00 29.97 30.06 1pqn h ARG 121 CO 0.00 0.00 -0.45 0.78 -1.07 0.00 0.00 179.97 179.23 1pqn h GLY 122 N 0.00 0.27 -4.59 0.04 0.00 0.29 -3.33 103.07 95.76 1pqn h GLY 122 Ca 0.27 -0.54 -0.50 0.00 0.00 0.00 0.00 47.33 46.55 1pqn h GLY 122 CO -0.00 0.48 0.51 0.00 0.00 0.00 0.00 176.54 177.52 1pqn n ALA 123 N -2.59 6.48 -0.06 3.60 0.00 0.33 -4.31 120.51 123.97 1pqn n ALA 123 Ca -0.11 -3.06 -0.09 0.00 0.00 0.00 0.00 53.44 50.17 1pqn n ALA 123 Cb 0.62 -2.21 -0.15 0.00 0.00 0.00 0.00 19.45 17.71 1pqn n ALA 123 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 1pqn n ARG 124 N 1.03 0.66 -2.01 0.00 1.85 -1.15 -4.30 116.66 112.74 1pqn n ARG 124 Ca 0.50 0.14 0.00 0.00 -1.00 0.00 0.00 57.85 57.48 1pqn n ARG 124 Cb 0.55 -1.65 0.00 0.00 -1.05 0.00 0.00 32.46 30.31 1pqn n ARG 124 CO 0.00 0.00 0.00 1.17 -0.01 0.00 0.00 177.63 178.79 1pqn n LYS 125 N -2.89 -5.03 0.00 2.89 4.81 -1.26 -4.31 118.16 112.38 1pqn n LYS 125 Ca -0.25 3.62 0.00 0.00 -0.87 0.00 0.00 58.31 60.81 1pqn n LYS 125 Cb 1.10 -4.01 0.00 0.00 0.02 0.00 0.00 35.03 32.14 1pqn n LYS 125 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1pqn n GLY 126 N 1.72 -0.39 2.80 3.14 0.00 -1.26 -4.93 105.19 106.26 1pqn n GLY 126 Ca 0.00 0.78 -0.07 0.00 0.00 0.00 0.00 46.02 46.73 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 0.00 -2.36 0.00 1.61 5.12 -1.26 -5.27 116.66 114.50 1pqn n ARG 127 Ca 0.00 2.11 0.00 0.00 -1.93 0.00 0.00 57.85 58.03 1pqn n ARG 127 Cb 0.00 -5.53 0.00 0.00 -1.16 0.00 0.00 32.46 25.77 1pqn n ARG 127 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11