#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 -0.02 0.04 1.43 9.36 -1.26 -5.03 117.16 121.68 1pqn n TYR 3 Ca 0.00 0.00 -0.02 0.00 3.32 0.00 0.00 57.90 61.20 1pqn n TYR 3 Cb 0.00 0.00 -0.01 0.00 -0.63 0.00 0.00 39.34 38.71 1pqn n TYR 3 CO 0.00 0.00 0.00 0.52 0.22 0.00 0.00 176.86 177.60 1pqn h MET 4 N 0.00 -0.12 -5.60 2.98 2.86 -2.06 -3.42 114.93 109.57 1pqn h MET 4 Ca 0.00 0.01 -0.57 0.00 -2.06 0.00 0.00 59.70 57.08 1pqn h MET 4 Cb 0.00 0.03 -0.03 0.00 0.06 0.00 0.00 31.60 31.66 1pqn h MET 4 CO 0.00 -0.08 1.57 1.47 1.06 0.00 0.00 176.91 180.93 1pqn n LEU 5 N -2.57 1.60 -4.72 1.22 -0.00 -1.26 -4.86 117.00 106.42 1pqn n LEU 5 Ca -0.02 0.10 -0.42 0.00 -0.00 0.00 0.00 56.01 55.67 1pqn n LEU 5 Cb 0.05 -1.24 -0.03 0.00 -0.00 0.00 0.00 43.42 42.20 1pqn n LEU 5 CO 0.04 -0.97 1.37 -2.84 -0.00 0.00 0.00 177.39 174.99 1pqn s PRO 6 N 7.57 4.12 0.39 1.47 0.02 -1.26 -4.94 135.00 142.37 1pqn s PRO 6 Ca 1.14 2.61 0.03 0.00 0.02 0.00 0.00 61.00 64.81 1pqn s PRO 6 Cb -0.81 -3.07 0.03 0.00 0.02 0.00 0.00 34.50 30.67 1pqn s PRO 6 CO 0.43 -0.75 0.27 1.58 -0.33 0.00 0.00 177.00 178.20 1pqn n HIS 7 N 3.98 -0.76 -4.36 6.54 -0.00 -1.26 -2.60 115.22 116.75 1pqn n HIS 7 Ca 0.16 -1.66 -0.19 0.00 0.46 0.00 0.00 57.72 56.50 1pqn n HIS 7 Cb 0.35 -0.31 -0.05 0.00 -0.12 0.00 0.00 29.99 29.85 1pqn n HIS 7 CO 0.00 0.00 0.00 1.28 0.46 0.00 0.00 176.34 178.08 1pqn n LEU 8 N 0.00 0.00 0.00 0.27 4.77 -0.92 -4.69 117.00 116.42 1pqn n LEU 8 Ca -0.02 -2.37 0.00 0.00 -0.03 0.00 0.00 56.01 53.59 1pqn n LEU 8 Cb 0.44 0.84 0.00 0.00 -2.33 0.00 0.00 43.42 42.37 1pqn n LEU 8 CO 0.26 -0.37 0.00 1.41 -1.33 0.00 0.00 177.39 177.36 1pqn n HIS 9 N -0.67 0.00 -3.55 -1.77 8.25 -1.26 -4.81 115.22 111.41 1pqn n HIS 9 Ca -0.03 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.43 1pqn n HIS 9 Cb 0.46 0.03 0.00 0.00 1.12 0.00 0.00 29.99 31.61 1pqn n HIS 9 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1pqn n ASN 10 N -1.12 0.23 -0.34 0.41 6.94 -1.26 -4.23 115.26 115.88 1pqn n ASN 10 Ca 0.00 -0.55 0.33 0.00 -0.02 0.00 0.00 54.58 54.34 1pqn n ASN 10 Cb 0.00 0.00 0.70 0.00 -2.36 0.00 0.00 39.78 38.12 1pqn n ASN 10 CO 0.00 0.00 0.00 1.23 -1.03 0.00 0.00 177.26 177.46 1pqn h GLY 11 N 0.00 0.34 0.91 4.83 0.00 -2.00 0.42 103.07 107.57 1pqn h GLY 11 Ca 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 47.33 47.25 1pqn h GLY 11 CO 0.00 -0.05 -0.29 1.49 0.00 0.00 0.00 176.54 177.69 1pqn h TRP 12 N 0.09 -0.76 -0.24 5.60 6.55 -1.98 0.33 115.95 125.54 1pqn h TRP 12 Ca 0.60 -0.02 -0.16 0.00 0.95 0.00 0.00 58.89 60.26 1pqn h TRP 12 Cb 2.17 0.25 -0.01 0.00 -0.86 0.00 0.00 29.16 30.72 1pqn h TRP 12 CO -0.00 -0.44 -0.51 1.96 -1.05 0.00 0.00 178.44 178.40 1pqn h GLN 13 N -0.92 0.67 0.04 0.49 4.20 -1.52 -2.83 115.11 115.23 1pqn h GLN 13 Ca -0.08 -0.40 -0.00 0.00 0.06 0.00 0.00 58.65 58.22 1pqn h GLN 13 Cb 0.66 0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.48 1pqn h GLN 13 CO 0.14 1.02 -0.02 0.28 -0.67 0.00 0.00 178.83 179.57 1pqn h VAL 14 N 0.52 1.05 -0.41 -0.54 2.07 -0.20 0.64 116.25 119.39 1pqn h VAL 14 Ca 0.02 -0.28 0.06 0.00 0.82 0.00 0.00 66.70 67.32 1pqn h VAL 14 Cb 1.06 1.24 -0.02 0.00 -1.52 0.00 0.00 31.29 32.05 1pqn h VAL 14 CO 0.10 0.07 0.28 0.44 0.02 0.00 0.00 177.57 178.48 1pqn h ASP 15 N -0.18 0.26 0.94 0.57 5.19 -0.36 -0.28 116.42 122.56 1pqn h ASP 15 Ca -0.01 0.00 -0.18 0.00 -0.62 0.00 0.00 57.03 56.22 1pqn h ASP 15 Cb 0.16 -0.06 -0.03 0.00 0.18 0.00 0.00 39.33 39.59 1pqn h ASP 15 CO 0.01 0.17 -0.87 -0.61 -3.12 0.00 0.00 179.24 174.82 1pqn h GLN 16 N 0.30 0.00 -0.82 3.56 4.15 -1.19 -3.26 115.11 117.85 1pqn h GLN 16 Ca 0.18 0.00 -0.00 0.00 0.77 0.00 0.00 58.65 59.60 1pqn h GLN 16 Cb 0.33 0.00 -0.04 0.00 0.21 0.00 0.00 27.48 27.98 1pqn h GLN 16 CO -0.04 0.87 0.51 0.00 -1.93 0.00 0.00 178.83 178.24 1pqn h ALA 17 N 1.13 1.04 -0.11 3.38 0.00 0.95 0.23 119.26 125.87 1pqn h ALA 17 Ca -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.82 1pqn h ALA 17 Cb 1.58 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 19.03 1pqn h ALA 17 CO 0.11 0.49 0.06 0.82 0.00 0.00 0.00 179.25 180.73 1pqn h ILE 18 N 1.11 1.01 0.00 0.00 2.04 -1.54 -1.85 117.51 118.28 1pqn h ILE 18 Ca 0.29 -0.05 0.00 0.00 1.00 0.00 0.00 64.86 66.11 1pqn h ILE 18 Cb -0.07 0.86 0.00 0.00 -0.74 0.00 0.00 36.82 36.88 1pqn h ILE 18 CO -0.06 0.02 0.00 0.18 0.00 0.00 0.00 178.15 178.30 1pqn n LEU 19 N -5.03 0.65 -3.02 1.44 4.32 -1.06 -3.99 117.00 110.32 1pqn n LEU 19 Ca -0.05 0.60 -0.33 0.00 -0.02 0.00 0.00 56.01 56.22 1pqn n LEU 19 Cb 0.04 -0.45 -0.05 0.00 -1.62 0.00 0.00 43.42 41.33 1pqn n LEU 19 CO 0.33 -0.33 2.60 -1.20 -1.22 0.00 0.00 177.39 177.57 1pqn n SER 20 N -2.16 7.66 0.00 -1.43 7.64 0.79 -4.55 113.62 121.57 1pqn n SER 20 Ca 0.04 -2.78 0.11 0.00 1.01 0.00 0.00 58.87 57.25 1pqn n SER 20 Cb 0.33 -1.44 0.54 0.00 -1.01 0.00 0.00 64.21 62.62 1pqn n SER 20 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1pqn n GLU 21 N 2.58 0.27 0.00 1.43 1.02 -1.26 -4.71 120.64 119.98 1pqn n GLU 21 Ca 0.64 0.08 0.00 0.00 -0.02 0.00 0.00 57.16 57.87 1pqn n GLU 21 Cb 0.40 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.32 1pqn n GLU 21 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 1pqn n GLU 22 N -1.31 0.00 0.00 3.49 4.07 -1.26 -1.45 120.64 124.18 1pqn n GLU 22 Ca 0.10 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.20 1pqn n GLU 22 Cb 0.19 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.57 1pqn n GLU 22 CO 0.00 0.00 0.00 -3.47 -0.06 0.00 0.00 177.13 173.60 1pqn n ASP 23 N 2.36 0.00 0.00 4.31 -0.08 -1.15 -5.00 116.55 116.98 1pqn n ASP 23 Ca 0.00 -1.00 0.00 0.00 -1.51 0.00 0.00 54.79 52.28 1pqn n ASP 23 Cb 0.00 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.46 1pqn n ASP 23 CO 0.00 0.00 0.00 -1.14 0.12 0.00 0.00 177.20 176.18 1pqn n ARG 24 N 0.00 0.00 -2.53 -0.67 0.63 0.00 -4.83 116.66 109.26 1pqn n ARG 24 Ca 0.00 0.00 -0.05 0.00 -0.92 0.00 0.00 57.85 56.88 1pqn n ARG 24 Cb 0.43 0.00 -0.02 0.00 0.45 0.00 0.00 32.46 33.32 1pqn n ARG 24 CO 0.00 0.00 0.00 1.33 -2.51 0.00 0.00 177.63 176.45 1pqn n VAL 25 N -1.07 0.00 -3.66 5.15 0.24 -1.07 -4.76 118.33 113.16 1pqn n VAL 25 Ca 0.00 -0.54 -0.06 0.00 -2.04 0.00 0.00 64.34 61.70 1pqn n VAL 25 Cb 0.00 0.21 -0.08 0.00 -1.47 0.00 0.00 33.84 32.51 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 -1.99 -0.75 0.21 3.34 0.11 -0.94 -2.61 120.40 117.77 1pqn s VAL 26 Ca 0.06 0.11 -0.12 0.00 -2.93 0.00 0.00 61.98 59.09 1pqn s VAL 26 Cb 0.00 -0.78 -0.07 0.00 -1.53 0.00 0.00 36.38 33.99 1pqn s VAL 26 CO 0.04 0.04 0.58 -0.69 -3.33 0.00 0.00 175.10 171.75 1pqn s VAL 27 N 2.68 4.85 -0.24 2.04 1.01 0.16 0.23 120.40 131.13 1pqn s VAL 27 Ca -0.03 0.70 -0.03 0.00 0.00 0.00 0.00 61.98 62.62 1pqn s VAL 27 Cb -0.12 -3.67 0.11 0.00 0.00 0.00 0.00 36.38 32.70 1pqn s VAL 27 CO -0.15 0.04 0.24 -0.63 0.00 0.00 0.00 175.10 174.60 1pqn s ILE 28 N -1.70 -0.33 0.14 2.22 1.09 0.14 -1.68 121.20 121.08 1pqn s ILE 28 Ca 0.45 -0.29 -0.09 0.00 -1.10 0.00 0.00 60.65 59.61 1pqn s ILE 28 Cb -0.13 -0.81 -0.06 0.00 -1.06 0.00 0.00 42.46 40.40 1pqn s ILE 28 CO 0.20 -0.33 0.46 0.00 -0.10 0.00 0.00 174.94 175.16 1pqn s ARG 29 N 2.32 3.77 -0.27 2.79 1.04 -1.00 -2.45 118.95 125.15 1pqn s ARG 29 Ca 0.08 0.19 -0.11 0.00 -1.04 0.00 0.00 55.73 54.85 1pqn s ARG 29 Cb -0.15 -2.86 -0.05 0.00 -2.04 0.00 0.00 34.95 29.85 1pqn s ARG 29 CO -0.21 0.46 0.19 -0.06 -0.04 0.00 0.00 175.30 175.65 1pqn s PHE 30 N -1.58 3.24 0.00 5.89 0.40 -0.56 -2.13 117.98 123.23 1pqn s PHE 30 Ca 0.39 0.16 0.00 0.00 -0.60 0.00 0.00 56.93 56.88 1pqn s PHE 30 Cb -0.13 -2.37 0.00 0.00 0.51 0.00 0.00 43.02 41.03 1pqn s PHE 30 CO 0.20 -0.12 0.00 0.41 0.70 0.00 0.00 175.22 176.41 1pqn n GLY 31 N 4.89 4.51 3.86 4.36 0.00 -1.07 -2.68 105.19 119.06 1pqn n GLY 31 Ca -0.14 -1.37 -0.31 0.00 0.00 0.00 0.00 46.02 44.19 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 -2.00 3.47 -1.03 1.61 2.46 -1.26 -4.21 115.29 114.33 1pqn s HIS 32 Ca 0.00 1.28 -0.26 0.00 0.47 0.00 0.00 55.06 56.55 1pqn s HIS 32 Cb 0.00 -2.64 -0.18 0.00 -0.13 0.00 0.00 32.58 29.63 1pqn s HIS 32 CO 0.00 -0.27 2.14 0.34 -2.47 0.00 0.00 174.74 174.48 1pqn s ASP 33 N -3.17 3.80 0.00 9.88 -1.08 -1.26 -2.60 116.67 122.24 1pqn s ASP 33 Ca 0.55 -0.85 0.00 0.00 -0.52 0.00 0.00 52.55 51.73 1pqn s ASP 33 Cb -0.10 -2.59 0.00 0.00 -1.46 0.00 0.00 42.92 38.77 1pqn s ASP 33 CO 0.32 -4.29 0.00 1.87 0.52 0.00 0.00 175.17 173.60 1pqn n TRP 34 N 18.56 0.00 -1.14 -5.34 -0.00 -1.26 -5.05 117.44 123.21 1pqn n TRP 34 Ca 0.43 0.00 -0.34 0.00 -0.00 0.00 0.00 57.50 57.59 1pqn n TRP 34 Cb 0.46 0.00 0.11 0.00 -0.00 0.00 0.00 31.31 31.88 1pqn n TRP 34 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 177.69 177.44 1pqn n ASP 35 N -0.51 0.05 0.26 5.87 8.00 -1.07 -4.69 116.55 124.45 1pqn n ASP 35 Ca 0.00 0.57 -0.16 0.00 0.71 0.00 0.00 54.79 55.90 1pqn n ASP 35 Cb 0.00 -1.39 -0.09 0.00 -0.02 0.00 0.00 41.12 39.62 1pqn n ASP 35 CO 0.00 0.00 0.00 -0.65 -0.39 0.00 0.00 177.20 176.16 1pqn h PRO 36 N -0.77 -0.86 -0.48 -0.24 0.11 -1.92 0.11 132.00 127.94 1pqn h PRO 36 Ca -0.46 0.06 0.14 0.00 0.11 0.00 0.00 66.00 65.85 1pqn h PRO 36 Cb 1.31 0.20 -0.02 0.00 0.11 0.00 0.00 31.00 32.60 1pqn h PRO 36 CO 0.44 -0.58 0.35 1.15 -0.21 0.00 0.00 178.00 179.15 1pqn h THR 37 N -0.90 0.73 0.00 -1.15 2.02 -1.84 0.67 112.91 112.44 1pqn h THR 37 Ca -0.06 0.00 -0.18 0.00 0.77 0.00 0.00 66.41 66.94 1pqn h THR 37 Cb 0.78 0.75 -0.02 0.00 -1.74 0.00 0.00 68.15 67.92 1pqn h THR 37 CO -0.06 0.00 -0.85 0.00 0.37 0.00 0.00 175.52 174.98 1pqn h MET 39 N 0.02 0.17 -0.29 0.00 -1.53 0.18 -2.83 114.93 110.65 1pqn h MET 39 Ca -0.02 -0.30 -0.02 0.00 -3.44 0.00 0.00 59.70 55.93 1pqn h MET 39 Cb 1.49 0.11 -0.01 0.00 -0.55 0.00 0.00 31.60 32.64 1pqn h MET 39 CO 0.11 1.14 0.11 0.87 0.14 0.00 0.00 176.91 179.29 1pqn h LYS 40 N -0.46 0.44 -0.30 0.39 1.57 0.08 0.76 116.57 119.06 1pqn h LYS 40 Ca -0.32 -0.08 -0.13 0.00 -1.87 0.00 0.00 60.65 58.25 1pqn h LYS 40 Cb 1.65 -0.07 -0.00 0.00 0.08 0.00 0.00 32.23 33.89 1pqn h LYS 40 CO -0.01 0.47 -0.32 1.98 -0.57 0.00 0.00 179.45 181.00 1pqn h MET 41 N 0.32 0.74 -0.12 3.15 4.05 -1.59 -2.83 114.93 118.65 1pqn h MET 41 Ca 0.10 -0.40 -0.08 0.00 -0.28 0.00 0.00 59.70 59.04 1pqn h MET 41 Cb 0.19 0.02 0.00 0.00 -0.80 0.00 0.00 31.60 31.01 1pqn h MET 41 CO -0.01 1.02 -0.23 0.22 0.23 0.00 0.00 176.91 178.15 1pqn h ASP 42 N 0.50 0.41 -0.58 1.39 1.82 -1.42 0.39 116.42 118.93 1pqn h ASP 42 Ca 0.05 -0.55 0.12 0.00 -0.39 0.00 0.00 57.03 56.26 1pqn h ASP 42 Cb 0.89 -0.12 -0.03 0.00 0.68 0.00 0.00 39.33 40.75 1pqn h ASP 42 CO 0.08 0.89 0.39 -0.33 -1.61 0.00 0.00 179.24 178.66 1pqn h GLU 43 N -0.04 0.25 0.11 0.28 4.39 0.49 -2.27 114.58 117.79 1pqn h GLU 43 Ca 0.01 -0.01 -0.35 0.00 0.34 0.00 0.00 59.36 59.34 1pqn h GLU 43 Cb 0.81 -0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 29.39 1pqn h GLU 43 CO 0.05 0.16 -1.92 0.28 -1.16 0.00 0.00 179.01 176.43 1pqn n VAL 44 N -4.45 1.76 -0.44 3.13 0.31 -1.07 -4.09 118.33 113.49 1pqn n VAL 44 Ca 0.10 -0.59 0.41 0.00 -0.01 0.00 0.00 64.34 64.25 1pqn n VAL 44 Cb 0.47 -1.77 0.76 0.00 -0.91 0.00 0.00 33.84 32.39 1pqn n VAL 44 CO 0.00 0.00 0.00 -0.07 -1.32 0.00 0.00 176.83 175.44 1pqn h LEU 45 N -0.04 0.00 0.46 7.52 3.38 0.37 0.16 115.31 127.17 1pqn h LEU 45 Ca -0.42 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.53 1pqn h LEU 45 Cb 1.96 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.71 1pqn h LEU 45 CO 0.06 0.00 -0.22 0.22 0.09 0.00 0.00 178.44 178.59 1pqn h TYR 46 N 0.00 -0.58 -0.40 1.13 5.03 -1.65 0.26 116.97 120.76 1pqn h TYR 46 Ca 0.68 -0.01 -0.12 0.00 2.58 0.00 0.00 58.73 61.86 1pqn h TYR 46 Cb 2.82 0.19 -0.07 0.00 1.55 0.00 0.00 36.73 41.21 1pqn h TYR 46 CO 0.00 -0.31 0.16 0.43 -1.32 0.00 0.00 178.16 177.12 1pqn n SER 47 N -5.20 3.44 0.00 -2.11 7.64 -0.18 -3.27 113.62 113.95 1pqn n SER 47 Ca -0.09 -2.65 0.00 0.00 1.01 0.00 0.00 58.87 57.15 1pqn n SER 47 Cb 0.27 -0.63 0.00 0.00 -1.01 0.00 0.00 64.21 62.84 1pqn n SER 47 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1pqn n ILE 48 N 0.02 0.00 -0.01 0.44 0.00 0.40 -4.91 119.36 115.30 1pqn n ILE 48 Ca 0.22 0.00 -0.10 0.00 0.00 0.00 0.00 62.75 62.87 1pqn n ILE 48 Cb 0.91 0.00 -0.14 0.00 0.00 0.00 0.00 39.64 40.42 1pqn n ILE 48 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1pqn h ALA 49 N 0.00 0.69 -1.01 1.51 0.00 -0.62 -3.35 119.26 116.48 1pqn h ALA 49 Ca 0.00 -1.41 0.29 0.00 0.00 0.00 0.00 54.91 53.80 1pqn h ALA 49 Cb 0.00 0.46 -0.04 0.00 0.00 0.00 0.00 17.79 18.21 1pqn h ALA 49 CO 0.00 1.52 0.82 0.93 0.00 0.00 0.00 179.25 182.52 1pqn h GLU 50 N 0.01 0.00 -0.28 0.00 4.39 -1.49 0.15 114.58 117.36 1pqn h GLU 50 Ca -0.28 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.42 1pqn h GLU 50 Cb 2.00 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 30.64 1pqn h GLU 50 CO 0.09 0.00 0.16 1.57 -1.16 0.00 0.00 179.01 179.67 1pqn h LYS 51 N 0.00 0.38 -0.46 2.33 2.10 -1.86 -2.90 116.57 116.16 1pqn h LYS 51 Ca 0.48 -0.04 -0.05 0.00 -2.00 0.00 0.00 60.65 59.04 1pqn h LYS 51 Cb 2.11 -0.08 -0.03 0.00 -0.90 0.00 0.00 32.23 33.33 1pqn h LYS 51 CO -0.01 0.31 0.05 1.33 -2.00 0.00 0.00 179.45 179.13 1pqn n VAL 52 N -4.85 2.59 -0.16 0.07 0.24 0.33 -4.61 118.33 111.94 1pqn n VAL 52 Ca -0.02 -1.75 0.28 0.00 -2.04 0.00 0.00 64.34 60.81 1pqn n VAL 52 Cb 0.06 -0.29 0.72 0.00 -1.47 0.00 0.00 33.84 32.86 1pqn n VAL 52 CO 0.00 0.00 0.00 0.07 -2.14 0.00 0.00 176.83 174.76 1pqn h LYS 53 N 2.62 0.00 0.00 7.34 5.09 -0.83 0.58 116.57 131.38 1pqn h LYS 53 Ca 0.07 -0.00 -0.13 0.00 0.09 0.00 0.00 60.65 60.68 1pqn h LYS 53 Cb 1.81 -0.00 -0.02 0.00 0.10 0.00 0.00 32.23 34.12 1pqn h LYS 53 CO 0.42 0.00 -0.61 -0.97 -2.09 0.00 0.00 179.45 176.21 1pqn h ASN 54 N 0.00 0.00 0.00 7.07 -0.73 -1.83 -3.39 115.58 116.71 1pqn h ASN 54 Ca 0.41 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.58 1pqn h ASN 54 Cb 1.63 0.00 0.00 0.00 0.27 0.00 0.00 38.32 40.22 1pqn h ASN 54 CO -0.01 0.61 -0.29 0.49 -0.37 0.00 0.00 177.43 177.86 1pqn n PHE 55 N -3.62 0.17 -3.98 0.67 3.72 0.16 -2.95 117.46 111.64 1pqn n PHE 55 Ca -0.00 0.08 -0.35 0.00 -0.05 0.00 0.00 57.45 57.12 1pqn n PHE 55 Cb 0.65 -0.31 -0.08 0.00 -0.94 0.00 0.00 39.48 38.79 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 -2.93 3.59 0.50 4.37 0.00 0.13 -0.82 121.76 126.60 1pqn s ALA 56 Ca -0.08 -0.71 0.03 0.00 0.00 0.00 0.00 51.96 51.20 1pqn s ALA 56 Cb 0.01 -1.91 -0.01 0.00 0.00 0.00 0.00 23.12 21.22 1pqn s ALA 56 CO 0.12 0.38 0.14 0.14 0.00 0.00 0.00 175.76 176.54 1pqn s VAL 57 N -0.28 1.49 0.12 0.00 -7.23 -1.07 -3.79 120.40 109.63 1pqn s VAL 57 Ca 0.09 -1.82 -0.10 0.00 -1.81 0.00 0.00 61.98 58.34 1pqn s VAL 57 Cb -0.12 -2.31 0.00 0.00 0.56 0.00 0.00 36.38 34.52 1pqn s VAL 57 CO 0.01 0.00 0.27 -0.63 -0.31 0.00 0.00 175.10 174.44 1pqn s ILE 58 N -2.81 0.10 -0.07 -0.62 1.09 -1.26 0.35 121.20 117.98 1pqn s ILE 58 Ca 0.20 -1.13 -0.27 0.00 -1.10 0.00 0.00 60.65 58.34 1pqn s ILE 58 Cb 0.01 -1.49 0.06 0.00 -1.06 0.00 0.00 42.46 39.99 1pqn s ILE 58 CO 0.11 -0.46 0.62 -0.31 -0.10 0.00 0.00 174.94 174.81 1pqn s TYR 59 N -3.89 -0.60 -0.29 3.97 1.51 -0.68 -4.41 117.35 112.97 1pqn s TYR 59 Ca 0.09 1.09 -0.08 0.00 -1.01 0.00 0.00 57.07 57.15 1pqn s TYR 59 Cb 0.04 0.34 -0.01 0.00 -0.11 0.00 0.00 41.96 42.21 1pqn s TYR 59 CO -0.07 -0.54 0.12 -0.51 -1.11 0.00 0.00 175.55 173.44 1pqn s LEU 60 N -0.98 3.87 0.17 -1.29 2.01 -1.07 -2.38 118.68 119.01 1pqn s LEU 60 Ca -0.10 -0.46 -0.13 0.00 0.01 0.00 0.00 54.13 53.46 1pqn s LEU 60 Cb -0.01 -1.96 -0.07 0.00 0.01 0.00 0.00 46.19 44.16 1pqn s LEU 60 CO 0.08 -0.15 0.55 -0.69 1.01 0.00 0.00 176.35 177.15 1pqn s VAL 61 N 1.60 4.88 -0.42 -1.59 1.01 -0.91 -2.17 120.40 122.80 1pqn s VAL 61 Ca 0.05 0.71 -0.05 0.00 0.00 0.00 0.00 61.98 62.69 1pqn s VAL 61 Cb -0.16 -3.69 0.11 0.00 0.00 0.00 0.00 36.38 32.63 1pqn s VAL 61 CO 0.05 0.14 0.24 -0.62 0.00 0.00 0.00 175.10 174.90 1pqn s ASP 62 N -1.93 5.37 0.52 3.32 -1.08 -1.26 -2.59 116.67 119.02 1pqn s ASP 62 Ca 0.41 -1.96 0.29 0.00 -0.52 0.00 0.00 52.55 50.77 1pqn s ASP 62 Cb -0.14 -1.88 1.41 0.00 -1.46 0.00 0.00 42.92 40.86 1pqn s ASP 62 CO 0.20 -0.57 2.04 0.40 0.52 0.00 0.00 175.17 177.75 1pqn h ILE 63 N 6.30 0.46 0.12 4.11 2.04 -1.89 0.73 117.51 129.38 1pqn h ILE 63 Ca -0.16 -0.61 -0.33 0.00 1.00 0.00 0.00 64.86 64.77 1pqn h ILE 63 Cb 1.06 1.42 -0.01 0.00 -0.74 0.00 0.00 36.82 38.54 1pqn h ILE 63 CO 0.74 0.12 -1.71 0.74 0.00 0.00 0.00 178.15 178.03 1pqn h THR 64 N 0.00 0.94 -0.02 -0.27 2.02 -1.97 -3.36 112.91 110.25 1pqn h THR 64 Ca -0.00 -2.62 -0.22 0.00 0.77 0.00 0.00 66.41 64.34 1pqn h THR 64 Cb 0.41 2.65 0.00 0.00 -1.74 0.00 0.00 68.15 69.48 1pqn h THR 64 CO 0.02 0.80 -0.91 -0.08 0.37 0.00 0.00 175.52 175.72 1pqn h GLU 65 N 0.07 0.44 -6.76 6.66 4.57 -1.86 -3.45 114.58 114.25 1pqn h GLU 65 Ca -0.31 -0.45 -0.49 0.00 -1.18 0.00 0.00 59.36 56.92 1pqn h GLU 65 Cb 2.04 0.12 -0.01 0.00 -0.16 0.00 0.00 28.75 30.74 1pqn h GLU 65 CO 0.14 1.11 0.39 0.08 -1.18 0.00 0.00 179.01 179.54 1pqn s VAL 66 N -3.34 3.91 -0.84 0.32 1.01 0.23 -4.90 120.40 116.79 1pqn s VAL 66 Ca -0.06 1.92 -0.22 0.00 0.00 0.00 0.00 61.98 63.62 1pqn s VAL 66 Cb 0.09 -4.22 -0.19 0.00 0.00 0.00 0.00 36.38 32.06 1pqn s VAL 66 CO 0.87 0.45 2.17 -2.65 0.00 0.00 0.00 175.10 175.94 1pqn n PRO 67 N 1.43 0.29 -3.06 2.72 -0.02 -1.26 -4.85 135.00 130.25 1pqn n PRO 67 Ca -0.02 -0.91 -0.42 0.00 -2.02 0.00 0.00 63.50 60.13 1pqn n PRO 67 Cb 0.46 -3.15 -0.06 0.00 -0.02 0.00 0.00 33.50 30.73 1pqn n PRO 67 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 1pqn s ASP 68 N 7.70 6.42 0.00 2.55 1.11 -1.26 -4.99 116.67 128.19 1pqn s ASP 68 Ca 0.87 0.01 0.00 0.00 0.18 0.00 0.00 52.55 53.61 1pqn s ASP 68 Cb -0.20 -2.35 0.00 0.00 1.07 0.00 0.00 42.92 41.44 1pqn s ASP 68 CO 0.18 -0.72 0.57 0.49 1.18 0.00 0.00 175.17 176.86 1pqn n PHE 69 N 6.28 0.00 0.01 4.23 3.72 -1.26 -5.01 117.46 125.43 1pqn n PHE 69 Ca -0.00 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.40 1pqn n PHE 69 Cb 0.48 -0.07 0.00 0.00 -0.94 0.00 0.00 39.48 38.95 1pqn n PHE 69 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 176.76 176.98 1pqn n ASN 70 N -0.72 -0.26 -3.45 4.37 6.94 -1.26 -5.02 115.26 115.86 1pqn n ASN 70 Ca 0.00 0.48 -0.15 0.00 -0.02 0.00 0.00 54.58 54.89 1pqn n ASN 70 Cb 0.00 0.66 0.00 0.00 -2.36 0.00 0.00 39.78 38.09 1pqn n ASN 70 CO 0.00 0.00 0.00 1.17 -1.03 0.00 0.00 177.26 177.40 1pqn n LYS 71 N -2.89 -1.52 0.00 -3.83 4.81 -1.26 -1.48 118.16 111.99 1pqn n LYS 71 Ca 0.00 1.14 0.00 0.00 -0.87 0.00 0.00 58.31 58.58 1pqn n LYS 71 Cb 0.00 -3.77 0.00 0.00 0.02 0.00 0.00 35.03 31.28 1pqn n LYS 71 CO 0.00 0.00 0.00 -1.33 1.17 0.00 0.00 177.40 177.24 1pqn n MET 72 N -2.05 0.00 -0.64 1.64 2.81 -1.26 -0.83 117.12 116.78 1pqn n MET 72 Ca -0.16 0.00 -0.00 0.00 -1.81 0.00 0.00 57.70 55.72 1pqn n MET 72 Cb 0.61 0.00 -0.00 0.00 -0.71 0.00 0.00 33.22 33.12 1pqn n MET 72 CO 0.00 0.00 0.00 2.48 1.51 0.00 0.00 175.97 179.96 1pqn n TYR 73 N 0.00 0.00 -0.08 2.03 4.11 -1.23 -4.91 117.16 117.08 1pqn n TYR 73 Ca 0.00 -0.09 0.25 0.00 -0.00 0.00 0.00 57.90 58.07 1pqn n TYR 73 Cb 0.00 0.07 0.72 0.00 -0.00 0.00 0.00 39.34 40.13 1pqn n TYR 73 CO 0.00 0.00 0.00 1.49 -0.00 0.00 0.00 176.86 178.35 1pqn h GLU 74 N 0.11 0.00 -1.98 -3.48 4.81 0.15 -1.79 114.58 112.39 1pqn h GLU 74 Ca -0.06 0.00 -0.47 0.00 -0.13 0.00 0.00 59.36 58.69 1pqn h GLU 74 Cb 1.33 0.00 -0.17 0.00 0.63 0.00 0.00 28.75 30.54 1pqn h GLU 74 CO -0.01 0.00 0.34 -0.11 -0.73 0.00 0.00 179.01 178.50 1pqn n LEU 75 N -4.02 6.39 -0.80 1.64 0.00 -1.23 -3.85 117.00 115.13 1pqn n LEU 75 Ca 0.14 -3.98 -0.03 0.00 0.00 0.00 0.00 56.01 52.15 1pqn n LEU 75 Cb 0.86 -1.24 -0.03 0.00 0.00 0.00 0.00 43.42 43.01 1pqn n LEU 75 CO 0.34 1.71 0.28 0.00 0.00 0.00 0.00 177.39 179.72 1pqn n TYR 76 N 0.96 0.00 -3.29 1.96 9.36 -0.67 -5.12 117.16 120.35 1pqn n TYR 76 Ca 0.48 -0.26 -0.38 0.00 3.32 0.00 0.00 57.90 61.05 1pqn n TYR 76 Cb 0.58 0.30 -0.06 0.00 -0.63 0.00 0.00 39.34 39.53 1pqn n TYR 76 CO 0.00 0.00 0.00 0.34 0.22 0.00 0.00 176.86 177.42 1pqn s ASP 77 N -0.69 6.94 -0.03 2.98 -1.08 -1.25 -5.01 116.67 118.54 1pqn s ASP 77 Ca 0.03 1.12 -0.26 0.00 -0.52 0.00 0.00 52.55 52.92 1pqn s ASP 77 Cb 0.03 -2.33 -0.21 0.00 -1.46 0.00 0.00 42.92 38.95 1pqn s ASP 77 CO -0.02 0.19 1.22 1.55 0.52 0.00 0.00 175.17 178.63 1pqn h PRO 78 N 5.24 0.02 0.00 4.34 0.13 -1.94 -3.49 132.00 136.31 1pqn h PRO 78 Ca -0.47 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 1pqn h PRO 78 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1pqn h PRO 78 CO 0.67 0.56 0.00 0.00 -0.23 0.00 0.00 178.00 179.00 1pqn s THR 80 N -2.00 0.01 -0.04 0.00 -4.23 -1.09 -3.89 115.64 104.40 1pqn s THR 80 Ca 0.00 -0.87 0.01 0.00 -1.18 0.00 0.00 61.69 59.65 1pqn s THR 80 Cb 0.00 -1.76 0.02 0.00 1.34 0.00 0.00 72.50 72.10 1pqn s THR 80 CO 0.00 -0.05 -0.06 -0.69 -0.54 0.00 0.00 174.62 173.29 1pqn s VAL 81 N -3.90 0.61 0.37 2.29 1.01 -1.24 -1.50 120.40 118.03 1pqn s VAL 81 Ca 0.11 -0.19 -0.05 0.00 0.00 0.00 0.00 61.98 61.85 1pqn s VAL 81 Cb -0.03 -0.60 0.02 0.00 0.00 0.00 0.00 36.38 35.77 1pqn s VAL 81 CO 0.01 0.23 0.57 -0.04 0.00 0.00 0.00 175.10 175.87 1pqn s MET 82 N 0.71 2.07 0.36 2.72 -1.94 -1.03 -3.53 119.30 118.66 1pqn s MET 82 Ca -0.10 -1.74 -0.08 0.00 -1.71 0.00 0.00 55.69 52.06 1pqn s MET 82 Cb -0.13 0.50 0.02 0.00 2.01 0.00 0.00 34.83 37.23 1pqn s MET 82 CO 0.01 -0.89 0.61 -0.59 -0.01 0.00 0.00 175.02 174.14 1pqn s PHE 83 N -2.69 0.67 -0.03 -0.03 -0.71 -1.07 0.24 117.98 114.36 1pqn s PHE 83 Ca 0.27 -1.09 -0.07 0.00 -1.04 0.00 0.00 56.93 55.01 1pqn s PHE 83 Cb -0.02 0.30 0.01 0.00 -1.21 0.00 0.00 43.02 42.10 1pqn s PHE 83 CO 0.19 -1.32 0.15 -0.06 -1.34 0.00 0.00 175.22 172.85 1pqn s PHE 84 N -2.75 -0.08 -0.04 3.49 0.08 0.14 -3.48 117.98 115.33 1pqn s PHE 84 Ca 0.24 0.18 -0.12 0.00 0.12 0.00 0.00 56.93 57.35 1pqn s PHE 84 Cb -0.02 0.01 0.02 0.00 -0.57 0.00 0.00 43.02 42.46 1pqn s PHE 84 CO 0.17 -0.18 0.28 0.12 -0.10 0.00 0.00 175.22 175.51 1pqn s PHE 85 N -0.59 -0.19 -1.10 0.36 5.36 -1.19 -2.23 117.98 118.41 1pqn s PHE 85 Ca -0.07 0.37 -0.04 0.00 -0.96 0.00 0.00 56.93 56.23 1pqn s PHE 85 Cb -0.04 0.08 0.03 0.00 -0.34 0.00 0.00 43.02 42.74 1pqn s PHE 85 CO 0.01 -0.30 0.21 -2.13 -1.46 0.00 0.00 175.22 171.54 1pqn n ARG 86 N 1.81 -2.82 -2.50 10.12 0.00 -1.26 0.23 116.66 122.24 1pqn n ARG 86 Ca -0.19 0.53 -0.19 0.00 -0.00 0.00 0.00 57.85 57.99 1pqn n ARG 86 Cb 0.56 -5.17 0.00 0.00 0.00 0.00 0.00 32.46 27.85 1pqn n ARG 86 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.63 177.72 1pqn n ASN 87 N -2.00 -5.58 -4.50 6.15 4.13 -1.26 -4.99 115.26 107.21 1pqn n ASN 87 Ca -0.09 -0.08 -0.25 0.00 1.68 0.00 0.00 54.58 55.85 1pqn n ASN 87 Cb 0.58 -4.57 -0.10 0.00 -1.54 0.00 0.00 39.78 34.15 1pqn n ASN 87 CO 0.00 0.00 0.00 -0.54 0.28 0.00 0.00 177.26 177.00 1pqn s LYS 88 N -5.11 1.76 0.01 3.52 -0.14 0.14 -5.07 119.74 114.84 1pqn s LYS 88 Ca 0.07 -1.80 -0.18 0.00 -1.36 0.00 0.00 55.97 52.69 1pqn s LYS 88 Cb -0.03 -1.77 -0.06 0.00 -1.68 0.00 0.00 37.83 34.29 1pqn s LYS 88 CO 0.08 0.27 0.53 -1.58 -0.76 0.00 0.00 175.35 173.89 1pqn s HIS 89 N -2.53 3.71 -0.21 3.18 5.65 -1.26 -3.15 115.29 120.68 1pqn s HIS 89 Ca 0.31 1.13 -0.27 0.00 0.25 0.00 0.00 55.06 56.48 1pqn s HIS 89 Cb -0.03 -2.49 0.10 0.00 -1.18 0.00 0.00 32.58 28.98 1pqn s HIS 89 CO 0.16 0.47 0.85 -1.50 -0.65 0.00 0.00 174.74 174.07 1pqn s ILE 90 N -0.58 0.00 0.14 0.89 1.10 -1.23 -4.97 121.20 116.55 1pqn s ILE 90 Ca 0.28 0.00 0.05 0.00 -0.51 0.00 0.00 60.65 60.47 1pqn s ILE 90 Cb -0.18 -1.00 -0.04 0.00 0.15 0.00 0.00 42.46 41.39 1pqn s ILE 90 CO 0.16 0.00 0.09 0.00 -2.11 0.00 0.00 174.94 173.08 1pqn s MET 91 N -0.20 2.77 0.02 3.50 0.23 -1.26 -2.60 119.30 121.77 1pqn s MET 91 Ca -0.01 -0.88 -0.05 0.00 -1.03 0.00 0.00 55.69 53.71 1pqn s MET 91 Cb -0.03 -2.59 -0.01 0.00 -1.53 0.00 0.00 34.83 30.66 1pqn s MET 91 CO 0.01 0.50 0.09 -1.50 -2.03 0.00 0.00 175.02 172.09 1pqn s ILE 92 N -1.64 0.11 -0.12 3.16 1.10 -1.23 -4.82 121.20 117.76 1pqn s ILE 92 Ca 0.29 -0.94 0.00 0.00 -0.51 0.00 0.00 60.65 59.49 1pqn s ILE 92 Cb -0.10 -0.66 -0.02 0.00 0.15 0.00 0.00 42.46 41.83 1pqn s ILE 92 CO 0.22 -0.52 -0.13 -1.81 -2.11 0.00 0.00 174.94 170.59 1pqn s ASP 93 N -1.80 4.04 0.26 4.50 1.01 -1.26 -4.08 116.67 119.33 1pqn s ASP 93 Ca -0.10 -0.31 -0.05 0.00 0.71 0.00 0.00 52.55 52.80 1pqn s ASP 93 Cb -0.04 -1.56 0.29 0.00 1.01 0.00 0.00 42.92 42.62 1pqn s ASP 93 CO -0.02 0.18 1.93 -0.07 0.21 0.00 0.00 175.17 177.40 1pqn h LEU 94 N 6.59 1.13 -5.89 1.23 3.38 -1.89 -3.30 115.31 116.56 1pqn h LEU 94 Ca -0.27 -0.03 -0.53 0.00 0.09 0.00 0.00 57.88 57.14 1pqn h LEU 94 Cb 1.21 -0.28 -0.40 0.00 0.09 0.00 0.00 40.66 41.27 1pqn h LEU 94 CO 0.55 0.81 -1.03 0.61 0.09 0.00 0.00 178.44 179.48 1pqn n GLY 95 N -1.38 3.90 1.44 0.83 0.00 -1.26 -3.89 105.19 104.83 1pqn n GLY 95 Ca 0.12 -1.95 0.06 0.00 0.00 0.00 0.00 46.02 44.25 1pqn n GLY 95 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1pqn n THR 96 N 0.48 -2.06 -2.99 2.61 -1.04 -1.24 -5.07 114.28 104.96 1pqn n THR 96 Ca 0.26 1.20 0.00 0.00 -2.04 0.00 0.00 64.05 63.47 1pqn n THR 96 Cb 0.56 -1.95 0.00 0.00 -1.82 0.00 0.00 70.33 67.12 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 -3.18 -0.50 0.00 3.41 0.00 -1.26 -4.82 105.19 98.83 1pqn n GLY 97 Ca -0.03 -0.99 0.00 0.00 0.00 0.00 0.00 46.02 45.00 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 0.00 0.03 1.61 5.03 -1.26 -5.02 115.26 115.66 1pqn n ASN 98 Ca 0.00 0.05 0.00 0.00 0.87 0.00 0.00 54.58 55.50 1pqn n ASN 98 Cb 0.00 -0.18 0.00 0.00 -1.02 0.00 0.00 39.78 38.58 1pqn n ASN 98 CO 0.00 0.00 0.00 -0.46 -1.83 0.00 0.00 177.26 174.97 1pqn n ASN 99 N -1.65 0.09 -0.37 6.41 0.23 -1.26 -4.95 115.26 113.77 1pqn n ASN 99 Ca 0.00 0.11 0.00 0.00 -0.53 0.00 0.00 54.58 54.16 1pqn n ASN 99 Cb 0.00 0.04 0.00 0.00 -2.08 0.00 0.00 39.78 37.74 1pqn n ASN 99 CO 0.00 0.00 0.00 0.59 -0.93 0.00 0.00 177.26 176.92 1pqn n ASN 100 N -2.94 0.00 0.09 0.53 3.02 -1.26 -3.66 115.26 111.04 1pqn n ASN 100 Ca 0.00 -1.68 0.20 0.00 -0.03 0.00 0.00 54.58 53.07 1pqn n ASN 100 Cb 0.13 -0.14 0.73 0.00 -0.61 0.00 0.00 39.78 39.90 1pqn n ASN 100 CO 0.00 0.00 0.00 0.11 -2.62 0.00 0.00 177.26 174.75 1pqn h LYS 101 N 0.00 0.00 -4.94 3.52 1.79 -1.93 -3.33 116.57 111.67 1pqn h LYS 101 Ca 0.00 0.00 -0.47 0.00 -2.18 0.00 0.00 60.65 58.00 1pqn h LYS 101 Cb 1.27 0.00 0.03 0.00 -1.58 0.00 0.00 32.23 31.96 1pqn h LYS 101 CO 0.00 0.00 1.50 -0.89 -1.08 0.00 0.00 179.45 178.98 1pqn n ILE 102 N -3.65 1.32 -1.45 1.86 2.08 -1.26 -4.57 119.36 113.70 1pqn n ILE 102 Ca 0.08 -1.25 -0.11 0.00 0.56 0.00 0.00 62.75 62.02 1pqn n ILE 102 Cb 0.65 -2.18 0.18 0.00 -0.75 0.00 0.00 39.64 37.54 1pqn n ILE 102 CO 0.00 0.00 0.00 -0.46 0.56 0.00 0.00 176.55 176.65 1pqn n ASN 103 N 11.31 3.13 0.00 4.38 0.23 -1.25 -3.73 115.26 129.33 1pqn n ASN 103 Ca 0.47 -3.77 0.00 0.00 -0.53 0.00 0.00 54.58 50.75 1pqn n ASN 103 Cb 0.43 -0.68 0.00 0.00 -2.08 0.00 0.00 39.78 37.46 1pqn n ASN 103 CO 0.00 0.00 0.00 1.87 -0.93 0.00 0.00 177.26 178.20 1pqn n TRP 104 N -1.10 -0.71 -1.10 -2.53 -0.00 -1.26 -4.37 117.44 106.37 1pqn n TRP 104 Ca 0.41 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.91 1pqn n TRP 104 Cb 1.13 0.29 0.00 0.00 -0.00 0.00 0.00 31.31 32.73 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 -2.08 -2.33 -2.74 5.87 0.00 -1.26 -2.92 120.51 115.04 1pqn n ALA 105 Ca 0.00 0.29 -0.09 0.00 0.00 0.00 0.00 53.44 53.63 1pqn n ALA 105 Cb 0.00 -1.07 -0.09 0.00 0.00 0.00 0.00 19.45 18.28 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 -3.14 0.59 -0.03 0.00 1.75 -1.26 -4.81 119.30 112.40 1pqn s MET 106 Ca 0.00 -0.73 -0.02 0.00 -1.25 0.00 0.00 55.69 53.68 1pqn s MET 106 Cb 0.00 0.23 0.01 0.00 2.84 0.00 0.00 34.83 37.91 1pqn s MET 106 CO 0.00 -0.15 0.04 0.39 -0.65 0.00 0.00 175.02 174.66 1pqn n GLU 107 N 0.79 -2.01 -3.38 4.11 1.02 -1.26 -4.51 120.64 115.42 1pqn n GLU 107 Ca -0.19 1.77 -0.38 0.00 -0.02 0.00 0.00 57.16 58.34 1pqn n GLU 107 Cb 0.58 -2.39 -0.06 0.00 -0.02 0.00 0.00 31.44 29.55 1pqn n GLU 107 CO 0.00 0.00 0.00 0.16 1.18 0.00 0.00 177.13 178.47 1pqn s ASP 108 N -0.25 6.85 0.00 1.62 1.47 -1.26 -2.58 116.67 122.52 1pqn s ASP 108 Ca -0.05 1.01 0.00 0.00 1.18 0.00 0.00 52.55 54.69 1pqn s ASP 108 Cb 0.00 -2.29 0.00 0.00 -0.34 0.00 0.00 42.92 40.29 1pqn s ASP 108 CO 0.14 0.21 0.00 1.17 0.68 0.00 0.00 175.17 177.37 1pqn n LYS 109 N 2.34 0.00 -0.04 2.11 4.81 -1.26 -4.65 118.16 121.47 1pqn n LYS 109 Ca -0.11 0.00 -0.22 0.00 -0.87 0.00 0.00 58.31 57.11 1pqn n LYS 109 Cb 0.52 0.00 -0.13 0.00 0.02 0.00 0.00 35.03 35.44 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 0.67 -0.09 1.64 1.13 -1.26 -3.60 117.38 115.87 1pqn n GLN 110 Ca 0.00 0.41 -0.07 0.00 -1.94 0.00 0.00 57.00 55.40 1pqn n GLN 110 Cb 0.00 -1.73 0.00 0.00 0.11 0.00 0.00 30.24 28.63 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 -0.42 0.30 0.69 -1.09 4.57 -1.73 -2.12 114.58 114.78 1pqn h GLU 111 Ca -0.39 -0.02 -0.03 0.00 -1.18 0.00 0.00 59.36 57.74 1pqn h GLU 111 Cb 1.70 -0.07 0.00 0.00 -0.16 0.00 0.00 28.75 30.23 1pqn h GLU 111 CO -0.05 0.20 -0.36 1.98 -1.18 0.00 0.00 179.01 179.59 1pqn h MET 112 N 0.30 -0.93 -1.08 1.92 4.05 -1.78 -2.49 114.93 114.93 1pqn h MET 112 Ca 0.14 0.06 0.29 0.00 -0.28 0.00 0.00 59.70 59.92 1pqn h MET 112 Cb 0.08 0.21 -0.10 0.00 -0.80 0.00 0.00 31.60 30.99 1pqn h MET 112 CO -0.12 -0.62 0.70 0.28 0.23 0.00 0.00 176.91 177.38 1pqn h VAL 113 N -0.97 0.46 -0.28 -5.77 2.07 -1.59 0.51 116.25 110.69 1pqn h VAL 113 Ca -0.09 -0.11 -0.02 0.00 0.82 0.00 0.00 66.70 67.30 1pqn h VAL 113 Cb 0.76 0.10 -0.01 0.00 -1.52 0.00 0.00 31.29 30.61 1pqn h VAL 113 CO 0.13 0.06 0.10 0.44 0.02 0.00 0.00 177.57 178.33 1pqn h ASP 114 N 0.33 0.39 -0.23 0.57 3.32 -0.94 -1.86 116.42 118.00 1pqn h ASP 114 Ca 0.63 -0.18 -0.03 0.00 0.02 0.00 0.00 57.03 57.46 1pqn h ASP 114 Cb 1.69 -0.10 -0.01 0.00 0.22 0.00 0.00 39.33 41.13 1pqn h ASP 114 CO -0.31 0.46 0.02 -0.29 -1.72 0.00 0.00 179.24 177.41 1pqn h ILE 115 N 0.29 1.24 -0.53 0.35 2.10 -0.62 -2.79 117.51 117.56 1pqn h ILE 115 Ca 0.09 -0.83 0.02 0.00 1.08 0.00 0.00 64.86 65.22 1pqn h ILE 115 Cb 0.20 1.35 -0.03 0.00 -1.09 0.00 0.00 36.82 37.25 1pqn h ILE 115 CO -0.01 0.26 0.35 0.40 -1.08 0.00 0.00 178.15 178.07 1pqn h ILE 116 N 0.17 1.10 -0.67 2.19 2.04 -1.32 0.40 117.51 121.43 1pqn h ILE 116 Ca 0.07 -0.23 -0.07 0.00 1.00 0.00 0.00 64.86 65.62 1pqn h ILE 116 Cb 0.37 0.38 -0.03 0.00 -0.74 0.00 0.00 36.82 36.80 1pqn h ILE 116 CO 0.01 0.12 0.12 -0.08 0.00 0.00 0.00 178.15 178.33 1pqn h GLU 117 N 0.67 1.09 0.14 2.37 4.22 -1.16 0.38 114.58 122.29 1pqn h GLU 117 Ca 0.20 -0.28 -0.19 0.00 0.08 0.00 0.00 59.36 59.17 1pqn h GLU 117 Cb -0.01 -0.13 0.02 0.00 0.50 0.00 0.00 28.75 29.13 1pqn h GLU 117 CO -0.05 0.99 -0.83 1.79 -2.18 0.00 0.00 179.01 178.74 1pqn h THR 118 N 1.02 1.50 -0.11 0.32 1.35 -1.11 -2.76 112.91 113.12 1pqn h THR 118 Ca 0.20 -2.51 -0.02 0.00 -0.55 0.00 0.00 66.41 63.54 1pqn h THR 118 Cb 0.42 3.15 -0.00 0.00 -1.73 0.00 0.00 68.15 69.98 1pqn h THR 118 CO 0.01 0.71 0.01 0.58 -0.25 0.00 0.00 175.52 176.58 1pqn h VAL 119 N -0.32 1.24 0.01 6.82 2.07 -0.22 0.37 116.25 126.21 1pqn h VAL 119 Ca -0.14 -0.75 -0.00 0.00 0.82 0.00 0.00 66.70 66.63 1pqn h VAL 119 Cb 1.64 1.53 0.00 0.00 -1.52 0.00 0.00 31.29 32.94 1pqn h VAL 119 CO 0.16 0.21 -0.00 0.22 0.02 0.00 0.00 177.57 178.18 1pqn h TYR 120 N -0.07 -0.01 -0.40 1.57 5.03 -0.38 0.83 116.97 123.53 1pqn h TYR 120 Ca 0.03 -0.00 0.09 0.00 2.58 0.00 0.00 58.73 61.44 1pqn h TYR 120 Cb 0.33 0.00 -0.02 0.00 1.55 0.00 0.00 36.73 38.59 1pqn h TYR 120 CO 0.03 -0.01 0.28 0.00 -1.32 0.00 0.00 178.16 177.14 1pqn h ARG 121 N -0.01 0.12 0.00 1.82 3.08 -1.62 0.23 114.38 118.00 1pqn h ARG 121 Ca -0.00 -0.01 -0.07 0.00 0.07 0.00 0.00 59.98 59.97 1pqn h ARG 121 Cb 0.01 -0.03 0.01 0.00 0.08 0.00 0.00 29.97 30.04 1pqn h ARG 121 CO 0.00 0.08 -0.27 0.78 -1.07 0.00 0.00 179.97 179.49 1pqn h GLY 122 N 0.12 0.20 -2.07 0.04 0.00 -0.22 -3.26 103.07 97.87 1pqn h GLY 122 Ca 0.19 -0.35 0.00 0.00 0.00 0.00 0.00 47.33 47.17 1pqn h GLY 122 CO -0.02 0.31 0.00 0.00 0.00 0.00 0.00 176.54 176.83 1pqn n ALA 123 N -2.54 3.01 -2.57 3.60 0.00 0.29 -4.45 120.51 117.84 1pqn n ALA 123 Ca -0.10 -0.90 -0.42 0.00 0.00 0.00 0.00 53.44 52.02 1pqn n ALA 123 Cb 0.52 -1.04 -0.01 0.00 0.00 0.00 0.00 19.45 18.92 1pqn n ALA 123 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 1pqn s ARG 124 N -1.80 3.86 0.04 0.00 0.52 0.76 -4.65 118.95 117.68 1pqn s ARG 124 Ca 0.28 -1.71 0.00 0.00 -0.52 0.00 0.00 55.73 53.78 1pqn s ARG 124 Cb 0.19 -5.48 0.00 0.00 0.52 0.00 0.00 34.95 30.19 1pqn s ARG 124 CO 0.11 -2.24 0.00 1.17 0.02 0.00 0.00 175.30 174.36 1pqn n LYS 125 N 8.55 -5.16 0.00 3.54 3.00 -1.26 -4.88 118.16 121.94 1pqn n LYS 125 Ca 0.44 3.74 0.00 0.00 -0.00 0.00 0.00 58.31 62.49 1pqn n LYS 125 Cb 0.48 -4.60 0.00 0.00 0.00 0.00 0.00 35.03 30.90 1pqn n LYS 125 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1pqn n GLY 126 N 1.81 0.86 2.40 3.14 0.00 -1.26 -5.08 105.19 107.05 1pqn n GLY 126 Ca 0.00 -1.54 -0.02 0.00 0.00 0.00 0.00 46.02 44.46 1pqn n GLY 126 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1pqn n ARG 127 N 0.00 -4.93 0.00 1.61 3.00 -1.26 -4.93 116.66 110.15 1pqn n ARG 127 Ca 0.00 3.62 0.12 0.00 -0.00 0.00 0.00 57.85 61.59 1pqn n ARG 127 Cb 0.00 -4.76 0.70 0.00 0.00 0.00 0.00 32.46 28.40 1pqn n ARG 127 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04