#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 2.49 -0.07 7.33 1.51 -1.26 -5.00 117.35 122.34 1pqn s TYR 3 Ca 0.00 -0.17 -0.24 0.00 -1.01 0.00 0.00 57.07 55.66 1pqn s TYR 3 Cb 0.00 -4.45 -0.03 0.00 -0.11 0.00 0.00 41.96 37.37 1pqn s TYR 3 CO 0.00 -1.82 0.71 1.41 -1.11 0.00 0.00 175.55 174.74 1pqn s MET 4 N 4.93 4.43 -0.51 -0.62 1.75 -1.26 -4.92 119.30 123.10 1pqn s MET 4 Ca 0.31 0.89 -0.33 0.00 -1.25 0.00 0.00 55.69 55.31 1pqn s MET 4 Cb -0.11 -3.46 -0.13 0.00 2.84 0.00 0.00 34.83 33.97 1pqn s MET 4 CO 0.15 0.03 2.33 1.28 -0.65 0.00 0.00 175.02 178.16 1pqn n LEU 5 N 3.90 1.72 -4.77 4.11 4.32 -1.26 -4.89 117.00 120.13 1pqn n LEU 5 Ca -0.01 0.20 -0.40 0.00 -0.02 0.00 0.00 56.01 55.79 1pqn n LEU 5 Cb 0.51 -1.24 -0.03 0.00 -1.62 0.00 0.00 43.42 41.05 1pqn n LEU 5 CO 0.47 -0.90 0.87 -2.16 -1.22 0.00 0.00 177.39 174.45 1pqn s PRO 6 N 7.15 4.38 0.16 3.23 0.04 -1.26 -4.79 135.00 143.90 1pqn s PRO 6 Ca 1.13 1.96 0.01 0.00 0.04 0.00 0.00 61.00 64.14 1pqn s PRO 6 Cb -0.84 -3.00 0.01 0.00 0.04 0.00 0.00 34.50 30.71 1pqn s PRO 6 CO 0.46 -0.07 0.12 -2.39 0.04 0.00 0.00 177.00 175.15 1pqn n HIS 7 N 0.74 -1.22 -2.40 0.56 1.44 -1.26 -1.08 115.22 111.99 1pqn n HIS 7 Ca 0.01 -0.69 -0.13 0.00 -2.01 0.00 0.00 57.72 54.91 1pqn n HIS 7 Cb 0.44 -0.13 0.07 0.00 0.12 0.00 0.00 29.99 30.49 1pqn n HIS 7 CO 0.00 0.00 0.00 1.28 -2.81 0.00 0.00 176.34 174.81 1pqn n LEU 8 N 0.00 0.00 0.00 2.39 4.32 0.14 -4.66 117.00 119.18 1pqn n LEU 8 Ca -0.01 -1.13 0.00 0.00 -0.02 0.00 0.00 56.01 54.86 1pqn n LEU 8 Cb 0.18 -0.36 0.00 0.00 -1.62 0.00 0.00 43.42 41.63 1pqn n LEU 8 CO 0.11 -0.78 0.00 1.57 -1.22 0.00 0.00 177.39 177.07 1pqn n HIS 9 N -2.21 -0.49 -4.09 -1.77 -0.00 -1.26 -4.68 115.22 100.72 1pqn n HIS 9 Ca 0.09 0.00 -0.11 0.00 0.46 0.00 0.00 57.72 58.16 1pqn n HIS 9 Cb 0.32 0.10 -0.11 0.00 -0.12 0.00 0.00 29.99 30.18 1pqn n HIS 9 CO 0.00 0.00 0.00 -0.80 0.46 0.00 0.00 176.34 176.00 1pqn s ASN 10 N -1.64 0.85 0.57 0.26 -0.87 -1.26 -4.69 114.94 108.16 1pqn s ASN 10 Ca 0.00 -0.73 0.27 0.00 -1.57 0.00 0.00 52.86 50.83 1pqn s ASN 10 Cb 0.00 0.08 1.58 0.00 -0.02 0.00 0.00 41.25 42.88 1pqn s ASN 10 CO 0.00 -0.33 2.09 1.23 -2.57 0.00 0.00 177.10 177.52 1pqn h GLY 11 N 3.92 0.00 1.46 0.66 0.00 -2.01 -0.71 103.07 106.39 1pqn h GLY 11 Ca -0.35 0.00 0.02 0.00 0.00 0.00 0.00 47.33 47.00 1pqn h GLY 11 CO 0.50 0.00 0.32 1.49 0.00 0.00 0.00 176.54 178.85 1pqn h TRP 12 N 0.00 0.55 0.05 5.60 6.55 -1.99 -1.36 115.95 125.35 1pqn h TRP 12 Ca 0.11 0.01 -0.32 0.00 0.95 0.00 0.00 58.89 59.64 1pqn h TRP 12 Cb 0.53 -0.19 -0.04 0.00 -0.86 0.00 0.00 29.16 28.61 1pqn h TRP 12 CO 0.00 0.33 -1.82 1.04 -1.05 0.00 0.00 178.44 176.95 1pqn n GLN 13 N -4.47 0.69 -0.24 0.49 6.02 -0.34 -2.20 117.38 117.33 1pqn n GLN 13 Ca 0.05 0.29 0.00 0.00 -0.01 0.00 0.00 57.00 57.33 1pqn n GLN 13 Cb 0.11 -1.76 0.22 0.00 1.02 0.00 0.00 30.24 29.83 1pqn n GLN 13 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 1pqn h VAL 14 N 0.03 1.20 0.06 5.09 2.07 -1.01 0.05 116.25 123.75 1pqn h VAL 14 Ca -0.34 -0.38 -0.30 0.00 0.82 0.00 0.00 66.70 66.50 1pqn h VAL 14 Cb 2.02 0.06 -0.03 0.00 -1.52 0.00 0.00 31.29 31.82 1pqn h VAL 14 CO 0.09 0.20 -1.61 -0.67 0.02 0.00 0.00 177.57 175.59 1pqn n ASP 15 N -4.41 1.99 0.20 0.57 2.03 -0.55 -2.59 116.55 113.79 1pqn n ASP 15 Ca 0.09 0.33 0.15 0.00 0.52 0.00 0.00 54.79 55.87 1pqn n ASP 15 Cb 0.03 -0.92 0.79 0.00 -0.72 0.00 0.00 41.12 40.30 1pqn n ASP 15 CO 0.00 0.00 0.00 -0.61 -1.92 0.00 0.00 177.20 174.67 1pqn h GLN 16 N -0.50 0.00 0.00 -0.67 -0.00 -1.41 0.85 115.11 113.38 1pqn h GLN 16 Ca -0.39 0.00 -0.24 0.00 -0.00 0.00 0.00 58.65 58.03 1pqn h GLN 16 Cb 1.65 0.00 -0.03 0.00 0.00 0.00 0.00 27.48 29.10 1pqn h GLN 16 CO -0.07 0.00 -1.28 0.00 0.00 0.00 0.00 178.83 177.48 1pqn h ALA 17 N 1.85 0.27 0.26 3.38 0.00 -1.13 -3.23 119.26 120.67 1pqn h ALA 17 Ca 0.08 -1.22 -0.01 0.00 0.00 0.00 0.00 54.91 53.75 1pqn h ALA 17 Cb 0.37 0.75 0.00 0.00 0.00 0.00 0.00 17.79 18.91 1pqn h ALA 17 CO -0.00 0.72 -0.13 0.82 0.00 0.00 0.00 179.25 180.66 1pqn h ILE 18 N -0.99 0.08 0.29 0.00 2.04 -1.26 -3.19 117.51 114.49 1pqn h ILE 18 Ca -0.35 -0.78 -0.00 0.00 1.00 0.00 0.00 64.86 64.73 1pqn h ILE 18 Cb 1.32 0.14 -0.02 0.00 -0.74 0.00 0.00 36.82 37.52 1pqn h ILE 18 CO -0.21 0.02 -0.26 0.25 0.00 0.00 0.00 178.15 177.96 1pqn h LEU 19 N -1.08 -0.68 -5.51 1.44 5.85 0.53 -3.04 115.31 112.81 1pqn h LEU 19 Ca -0.04 0.06 -0.71 0.00 0.84 0.00 0.00 57.88 58.03 1pqn h LEU 19 Cb 0.31 0.23 -0.13 0.00 0.37 0.00 0.00 40.66 41.44 1pqn h LEU 19 CO 0.06 -0.38 2.23 -0.24 -0.34 0.00 0.00 178.44 179.76 1pqn n SER 20 N -5.38 7.90 0.07 1.25 2.88 -0.94 -4.56 113.62 114.84 1pqn n SER 20 Ca -0.09 -3.14 -0.11 0.00 -1.33 0.00 0.00 58.87 54.20 1pqn n SER 20 Cb 0.29 -1.35 -0.05 0.00 -0.75 0.00 0.00 64.21 62.35 1pqn n SER 20 CO 0.00 0.00 0.00 1.05 -1.23 0.00 0.00 175.04 174.86 1pqn h GLU 21 N 4.44 -0.29 -4.07 -1.46 -0.00 -1.51 -3.42 114.58 108.27 1pqn h GLU 21 Ca 0.67 0.02 -0.15 0.00 -0.00 0.00 0.00 59.36 59.90 1pqn h GLU 21 Cb 0.35 0.07 -0.01 0.00 -0.00 0.00 0.00 28.75 29.15 1pqn h GLU 21 CO 1.42 -0.19 -0.19 -1.91 -0.00 0.00 0.00 179.01 178.13 1pqn n GLU 22 N -5.30 -2.41 0.00 1.06 0.00 -1.26 -4.64 120.64 108.09 1pqn n GLU 22 Ca -0.06 0.38 0.00 0.00 0.00 0.00 0.00 57.16 57.48 1pqn n GLU 22 Cb 0.22 -4.91 0.00 0.00 0.00 0.00 0.00 31.44 26.75 1pqn n GLU 22 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.13 176.88 1pqn n ASP 23 N -1.55 0.00 0.02 4.31 8.00 -1.26 -5.06 116.55 121.01 1pqn n ASP 23 Ca -0.09 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.41 1pqn n ASP 23 Cb 0.54 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.64 1pqn n ASP 23 CO 0.00 0.00 0.00 -1.14 -0.39 0.00 0.00 177.20 175.67 1pqn n ARG 24 N -1.27 0.00 -4.25 -1.24 0.63 0.30 -4.76 116.66 106.07 1pqn n ARG 24 Ca 0.00 0.00 -0.14 0.00 -0.92 0.00 0.00 57.85 56.79 1pqn n ARG 24 Cb 0.00 0.00 -0.10 0.00 0.45 0.00 0.00 32.46 32.81 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 -2.00 0.84 -0.22 5.15 1.01 0.43 -4.61 120.40 121.01 1pqn s VAL 25 Ca 0.00 -2.00 -0.05 0.00 0.00 0.00 0.00 61.98 59.93 1pqn s VAL 25 Cb 0.00 -2.08 0.11 0.00 0.00 0.00 0.00 36.38 34.41 1pqn s VAL 25 CO 0.00 -0.53 0.40 -0.69 0.00 0.00 0.00 175.10 174.28 1pqn s VAL 26 N -3.55 -0.63 0.05 2.92 1.01 -0.70 -0.25 120.40 119.26 1pqn s VAL 26 Ca 0.22 0.07 -0.02 0.00 0.00 0.00 0.00 61.98 62.26 1pqn s VAL 26 Cb 0.05 -0.73 -0.04 0.00 0.00 0.00 0.00 36.38 35.67 1pqn s VAL 26 CO 0.04 -0.01 0.22 -0.69 0.00 0.00 0.00 175.10 174.66 1pqn s VAL 27 N 2.58 5.37 -0.10 2.92 1.01 -1.02 0.10 120.40 131.27 1pqn s VAL 27 Ca 0.05 -0.25 -0.03 0.00 0.00 0.00 0.00 61.98 61.75 1pqn s VAL 27 Cb -0.14 -3.60 0.05 0.00 0.00 0.00 0.00 36.38 32.69 1pqn s VAL 27 CO -0.14 0.19 0.10 -0.63 0.00 0.00 0.00 175.10 174.62 1pqn s ILE 28 N -1.46 -0.14 -0.11 2.22 1.09 -0.62 0.23 121.20 122.40 1pqn s ILE 28 Ca 0.33 0.19 -0.05 0.00 -1.10 0.00 0.00 60.65 60.02 1pqn s ILE 28 Cb -0.13 -0.34 -0.04 0.00 -1.06 0.00 0.00 42.46 40.89 1pqn s ILE 28 CO 0.24 0.00 0.09 -0.60 -0.10 0.00 0.00 174.94 174.58 1pqn s ARG 29 N 2.19 3.30 0.06 2.79 3.52 -1.07 -0.62 118.95 129.13 1pqn s ARG 29 Ca 0.04 -0.22 0.04 0.00 -0.13 0.00 0.00 55.73 55.45 1pqn s ARG 29 Cb -0.14 -3.06 -0.04 0.00 -1.56 0.00 0.00 34.95 30.15 1pqn s ARG 29 CO -0.06 0.74 0.01 -0.06 -0.81 0.00 0.00 175.30 175.12 1pqn s PHE 30 N -0.95 3.03 0.00 5.12 0.40 0.14 0.22 117.98 125.94 1pqn s PHE 30 Ca 0.14 0.01 0.00 0.00 -0.60 0.00 0.00 56.93 56.48 1pqn s PHE 30 Cb -0.12 -1.58 0.00 0.00 0.51 0.00 0.00 43.02 41.83 1pqn s PHE 30 CO 0.03 0.48 0.00 0.41 0.70 0.00 0.00 175.22 176.84 1pqn n GLY 31 N 0.78 -2.29 3.94 4.36 0.00 -0.68 -3.21 105.19 108.09 1pqn n GLY 31 Ca -0.11 -2.15 -0.24 0.00 0.00 0.00 0.00 46.02 43.51 1pqn n GLY 31 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1pqn s HIS 32 N -0.57 3.20 0.29 1.61 2.46 -1.26 -4.09 115.29 116.92 1pqn s HIS 32 Ca 0.00 0.40 0.18 0.00 0.47 0.00 0.00 55.06 56.11 1pqn s HIS 32 Cb 0.00 -2.56 0.84 0.00 -0.13 0.00 0.00 32.58 30.73 1pqn s HIS 32 CO 0.00 -0.63 1.83 -0.44 -2.47 0.00 0.00 174.74 173.02 1pqn h ASP 33 N 0.09 0.00 -0.26 9.88 5.19 -1.94 -2.83 116.42 126.56 1pqn h ASP 33 Ca -0.45 0.00 0.07 0.00 -0.62 0.00 0.00 57.03 56.03 1pqn h ASP 33 Cb 1.26 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.76 1pqn h ASP 33 CO 0.58 0.33 0.22 -0.50 -3.12 0.00 0.00 179.24 176.75 1pqn h TRP 34 N 0.00 0.00 -4.00 4.55 4.06 -1.95 -3.34 115.95 115.27 1pqn h TRP 34 Ca -0.00 0.00 -0.55 0.00 2.06 0.00 0.00 58.89 60.40 1pqn h TRP 34 Cb 0.72 0.00 0.18 0.00 -1.00 0.00 0.00 29.16 29.05 1pqn h TRP 34 CO 0.00 0.00 0.27 -0.25 -3.56 0.00 0.00 178.44 174.90 1pqn n ASP 35 N -4.15 1.00 0.21 -3.49 8.00 -1.07 -4.88 116.55 112.17 1pqn n ASP 35 Ca 0.03 0.67 -0.14 0.00 0.71 0.00 0.00 54.79 56.06 1pqn n ASP 35 Cb 0.36 -1.48 -0.08 0.00 -0.02 0.00 0.00 41.12 39.91 1pqn n ASP 35 CO 0.00 0.00 0.00 1.55 -0.39 0.00 0.00 177.20 178.36 1pqn h PRO 36 N -0.34 -0.51 -0.56 -0.24 0.13 -1.87 -2.48 132.00 126.12 1pqn h PRO 36 Ca -0.48 0.04 0.12 0.00 -0.87 0.00 0.00 66.00 64.81 1pqn h PRO 36 Cb 1.32 0.12 -0.03 0.00 0.13 0.00 0.00 31.00 32.54 1pqn h PRO 36 CO 0.48 -0.22 0.39 1.15 -0.23 0.00 0.00 178.00 179.56 1pqn h THR 37 N -0.80 0.83 -0.09 1.56 2.02 -1.85 0.73 112.91 115.31 1pqn h THR 37 Ca -0.05 -0.08 -0.13 0.00 0.77 0.00 0.00 66.41 66.91 1pqn h THR 37 Cb 0.53 0.57 -0.01 0.00 -1.74 0.00 0.00 68.15 67.50 1pqn h THR 37 CO 0.09 0.04 -0.51 0.00 0.37 0.00 0.00 175.52 175.51 1pqn h MET 39 N 0.19 0.18 0.11 0.00 2.86 -0.37 -2.83 114.93 115.07 1pqn h MET 39 Ca 0.01 -0.30 -0.01 0.00 -2.06 0.00 0.00 59.70 57.34 1pqn h MET 39 Cb 0.97 0.11 0.00 0.00 0.06 0.00 0.00 31.60 32.74 1pqn h MET 39 CO 0.08 0.96 -0.05 -0.22 1.06 0.00 0.00 176.91 178.74 1pqn h LYS 40 N 0.05 -0.15 -0.39 1.72 1.63 0.34 0.25 116.57 120.02 1pqn h LYS 40 Ca -0.30 0.01 -0.11 0.00 -0.85 0.00 0.00 60.65 59.40 1pqn h LYS 40 Cb 2.01 0.03 -0.01 0.00 -0.60 0.00 0.00 32.23 33.67 1pqn h LYS 40 CO 0.12 0.20 -0.19 1.98 -3.45 0.00 0.00 179.45 178.11 1pqn h MET 41 N -0.51 0.81 -0.26 1.90 4.05 -1.45 -2.83 114.93 116.63 1pqn h MET 41 Ca -0.02 -0.36 -0.05 0.00 -0.28 0.00 0.00 59.70 59.00 1pqn h MET 41 Cb 0.42 -0.02 -0.01 0.00 -0.80 0.00 0.00 31.60 31.18 1pqn h MET 41 CO 0.03 0.98 -0.03 0.22 0.23 0.00 0.00 176.91 178.34 1pqn h ASP 42 N 0.61 0.48 -0.76 1.39 1.82 -1.54 0.40 116.42 118.82 1pqn h ASP 42 Ca 0.09 -0.34 0.10 0.00 -0.39 0.00 0.00 57.03 56.48 1pqn h ASP 42 Cb 0.74 -0.13 -0.05 0.00 0.68 0.00 0.00 39.33 40.57 1pqn h ASP 42 CO 0.06 0.71 0.50 -0.33 -1.61 0.00 0.00 179.24 178.56 1pqn h GLU 43 N 0.24 0.64 0.03 0.28 5.08 -0.51 -1.43 114.58 118.92 1pqn h GLU 43 Ca 0.07 -0.04 -0.28 0.00 -1.00 0.00 0.00 59.36 58.12 1pqn h GLU 43 Cb 0.48 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.55 1pqn h GLU 43 CO 0.02 0.42 -1.48 -0.24 -1.00 0.00 0.00 179.01 176.74 1pqn h VAL 44 N 0.66 1.16 -0.79 3.13 3.04 -1.33 -3.36 116.25 118.76 1pqn h VAL 44 Ca 0.35 -2.92 0.17 0.00 -1.01 0.00 0.00 66.70 63.29 1pqn h VAL 44 Cb 0.48 2.63 -0.11 0.00 -2.01 0.00 0.00 31.29 32.28 1pqn h VAL 44 CO -0.13 0.72 0.28 0.25 -1.01 0.00 0.00 177.57 177.69 1pqn h LEU 45 N 0.02 0.20 -1.76 3.16 7.12 0.91 0.55 115.31 125.51 1pqn h LEU 45 Ca -0.20 0.13 0.05 0.00 0.13 0.00 0.00 57.88 57.99 1pqn h LEU 45 Cb 1.95 0.14 -0.02 0.00 -0.53 0.00 0.00 40.66 42.19 1pqn h LEU 45 CO 0.11 0.03 0.26 0.22 -0.13 0.00 0.00 178.44 178.93 1pqn h TYR 46 N 0.38 0.30 0.10 1.25 3.20 -1.64 0.48 116.97 121.03 1pqn h TYR 46 Ca 0.45 0.01 -0.35 0.00 3.14 0.00 0.00 58.73 61.98 1pqn h TYR 46 Cb 0.77 -0.10 -0.02 0.00 1.54 0.00 0.00 36.73 38.92 1pqn h TYR 46 CO -0.19 0.17 -1.94 -1.13 -1.64 0.00 0.00 178.16 173.43 1pqn n SER 47 N -4.48 1.90 -1.66 -2.11 3.41 0.59 -4.11 113.62 107.17 1pqn n SER 47 Ca 0.04 0.25 0.02 0.00 -0.26 0.00 0.00 58.87 58.93 1pqn n SER 47 Cb 0.23 -0.73 0.30 0.00 -0.26 0.00 0.00 64.21 63.75 1pqn n SER 47 CO 0.00 0.00 0.00 2.30 -0.16 0.00 0.00 175.04 177.18 1pqn n ILE 48 N -3.41 2.27 -0.05 -1.33 -5.35 0.16 -4.42 119.36 107.23 1pqn n ILE 48 Ca -0.29 -1.16 -0.02 0.00 -0.27 0.00 0.00 62.75 61.01 1pqn n ILE 48 Cb 1.05 -0.36 -0.01 0.00 -1.74 0.00 0.00 39.64 38.58 1pqn n ILE 48 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1pqn h ALA 49 N 3.29 0.00 -0.85 -1.28 0.00 -0.20 -3.36 119.26 116.85 1pqn h ALA 49 Ca 0.06 -0.27 0.25 0.00 0.00 0.00 0.00 54.91 54.95 1pqn h ALA 49 Cb 1.78 0.25 -0.03 0.00 0.00 0.00 0.00 17.79 19.79 1pqn h ALA 49 CO 0.46 0.25 0.76 1.49 0.00 0.00 0.00 179.25 182.21 1pqn h GLU 50 N -0.86 0.00 0.01 0.00 4.81 -1.81 0.37 114.58 117.10 1pqn h GLU 50 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1pqn h GLU 50 Cb 0.25 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.62 1pqn h GLU 50 CO 0.00 0.00 -0.14 0.87 -0.73 0.00 0.00 179.01 179.01 1pqn h LYS 51 N 0.00 -0.17 -0.18 1.92 1.57 -1.82 -3.25 116.57 114.64 1pqn h LYS 51 Ca 0.40 0.01 -0.07 0.00 -1.87 0.00 0.00 60.65 59.13 1pqn h LYS 51 Cb 1.93 0.04 -0.04 0.00 0.08 0.00 0.00 32.23 34.24 1pqn h LYS 51 CO -0.00 -0.11 -0.15 1.33 -0.57 0.00 0.00 179.45 179.94 1pqn n VAL 52 N -3.23 2.29 -0.19 0.50 0.24 -0.95 -4.73 118.33 112.26 1pqn n VAL 52 Ca -0.02 -2.61 0.28 0.00 -2.04 0.00 0.00 64.34 59.94 1pqn n VAL 52 Cb 0.10 -0.27 0.70 0.00 -1.47 0.00 0.00 33.84 32.90 1pqn n VAL 52 CO 0.00 0.00 0.00 0.50 -2.14 0.00 0.00 176.83 175.19 1pqn h LYS 53 N 0.95 0.04 -1.43 7.34 3.64 -0.30 0.66 116.57 127.47 1pqn h LYS 53 Ca 0.08 -0.00 -0.55 0.00 -1.27 0.00 0.00 60.65 58.91 1pqn h LYS 53 Cb 1.33 -0.01 -0.22 0.00 -0.41 0.00 0.00 32.23 32.92 1pqn h LYS 53 CO 0.19 0.03 0.69 -1.71 -2.27 0.00 0.00 179.45 176.38 1pqn n ASN 54 N -4.29 7.13 0.01 4.20 2.85 -1.26 -4.32 115.26 119.59 1pqn n ASN 54 Ca 0.19 -3.49 0.00 0.00 -0.11 0.00 0.00 54.58 51.17 1pqn n ASN 54 Cb 0.94 -1.05 0.00 0.00 1.24 0.00 0.00 39.78 40.91 1pqn n ASN 54 CO 0.00 0.00 0.00 0.49 -2.11 0.00 0.00 177.26 175.64 1pqn n PHE 55 N -0.23 -2.30 -4.11 1.20 3.72 0.06 -4.91 117.46 110.89 1pqn n PHE 55 Ca 0.49 0.10 -0.32 0.00 -0.05 0.00 0.00 57.45 57.67 1pqn n PHE 55 Cb 0.56 0.65 -0.07 0.00 -0.94 0.00 0.00 39.48 39.68 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 -2.00 3.53 -0.27 4.37 0.00 -0.25 0.11 121.76 127.24 1pqn s ALA 56 Ca 0.00 -0.94 -0.04 0.00 0.00 0.00 0.00 51.96 50.98 1pqn s ALA 56 Cb 0.00 -1.48 0.09 0.00 0.00 0.00 0.00 23.12 21.73 1pqn s ALA 56 CO 0.00 0.71 0.12 0.54 0.00 0.00 0.00 175.76 177.13 1pqn s VAL 57 N -1.25 0.04 0.66 0.00 0.11 0.66 -4.58 120.40 116.03 1pqn s VAL 57 Ca 0.25 -0.73 -0.11 0.00 -2.93 0.00 0.00 61.98 58.46 1pqn s VAL 57 Cb -0.12 -0.99 -0.01 0.00 -1.53 0.00 0.00 36.38 33.73 1pqn s VAL 57 CO 0.17 -0.64 1.05 -0.51 -3.33 0.00 0.00 175.10 171.83 1pqn s ILE 58 N 2.05 4.02 -0.30 7.04 2.07 -1.26 -2.42 121.20 132.40 1pqn s ILE 58 Ca 0.08 0.59 -0.05 0.00 -1.41 0.00 0.00 60.65 59.86 1pqn s ILE 58 Cb -0.16 -3.64 0.17 0.00 0.13 0.00 0.00 42.46 38.96 1pqn s ILE 58 CO -0.31 -0.82 0.66 -0.31 -1.91 0.00 0.00 174.94 172.25 1pqn s TYR 59 N -3.24 -1.42 1.39 3.50 2.02 0.14 -4.76 117.35 114.98 1pqn s TYR 59 Ca 0.56 1.75 -0.23 0.00 -0.37 0.00 0.00 57.07 58.79 1pqn s TYR 59 Cb -0.11 0.59 0.35 0.00 -0.40 0.00 0.00 41.96 42.40 1pqn s TYR 59 CO 0.52 -0.76 0.97 -0.51 -1.57 0.00 0.00 175.55 174.19 1pqn s LEU 60 N 2.86 -0.81 -0.22 -1.29 1.02 -0.24 -2.60 118.68 117.41 1pqn s LEU 60 Ca 0.12 0.77 -0.09 0.00 0.02 0.00 0.00 54.13 54.95 1pqn s LEU 60 Cb -0.14 -2.23 0.09 0.00 0.02 0.00 0.00 46.19 43.93 1pqn s LEU 60 CO -0.20 -5.18 0.48 -0.69 0.02 0.00 0.00 176.35 170.79 1pqn s VAL 61 N -2.43 -0.53 -0.44 -1.59 1.01 0.13 0.23 120.40 116.80 1pqn s VAL 61 Ca 0.69 0.11 -0.22 0.00 0.00 0.00 0.00 61.98 62.56 1pqn s VAL 61 Cb -0.12 -0.74 0.02 0.00 0.00 0.00 0.00 36.38 35.54 1pqn s VAL 61 CO 0.57 0.05 0.73 -1.81 0.00 0.00 0.00 175.10 174.64 1pqn s ASP 62 N 2.33 6.39 0.61 3.32 1.11 -1.26 -1.68 116.67 127.49 1pqn s ASP 62 Ca -0.05 -0.16 0.32 0.00 0.18 0.00 0.00 52.55 52.84 1pqn s ASP 62 Cb -0.11 -2.36 1.82 0.00 1.07 0.00 0.00 42.92 43.35 1pqn s ASP 62 CO -0.14 -0.85 2.16 0.16 1.18 0.00 0.00 175.17 177.68 1pqn h ILE 63 N 5.92 0.35 0.03 0.77 3.07 -1.90 0.24 117.51 125.99 1pqn h ILE 63 Ca -0.25 0.00 -0.29 0.00 1.55 0.00 0.00 64.86 65.87 1pqn h ILE 63 Cb 1.09 0.88 -0.03 0.00 -0.27 0.00 0.00 36.82 38.49 1pqn h ILE 63 CO 0.93 0.00 -1.58 0.41 -1.05 0.00 0.00 178.15 176.86 1pqn n THR 64 N -3.59 1.60 -0.10 0.16 -1.04 -1.26 -4.38 114.28 105.67 1pqn n THR 64 Ca -0.00 -0.23 -0.09 0.00 -2.04 0.00 0.00 64.05 61.68 1pqn n THR 64 Cb 0.24 -1.94 -0.02 0.00 -1.82 0.00 0.00 70.33 66.79 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 -0.70 0.44 -6.84 -2.82 4.81 -1.83 -3.43 114.58 104.21 1pqn h GLU 65 Ca -0.40 -0.06 -0.53 0.00 -0.13 0.00 0.00 59.36 58.24 1pqn h GLU 65 Cb 1.53 -0.08 0.07 0.00 0.63 0.00 0.00 28.75 30.90 1pqn h GLU 65 CO -0.15 0.40 0.70 0.08 -0.73 0.00 0.00 179.01 179.31 1pqn s VAL 66 N -5.78 2.60 0.56 0.32 1.01 0.80 -4.86 120.40 115.05 1pqn s VAL 66 Ca -0.13 0.56 0.41 0.00 0.00 0.00 0.00 61.98 62.82 1pqn s VAL 66 Cb 0.09 -3.36 0.60 0.00 0.00 0.00 0.00 36.38 33.71 1pqn s VAL 66 CO 0.72 0.12 1.64 -0.65 0.00 0.00 0.00 175.10 176.94 1pqn h PRO 67 N 3.90 0.00 -5.28 2.72 0.11 -1.84 -3.36 132.00 128.24 1pqn h PRO 67 Ca -0.48 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.62 1pqn h PRO 67 Cb 1.23 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.33 1pqn h PRO 67 CO 0.69 0.00 0.04 -3.47 -0.21 0.00 0.00 178.00 175.05 1pqn n ASP 68 N -3.91 1.65 0.19 -2.05 -0.08 -1.26 -4.79 116.55 106.30 1pqn n ASP 68 Ca 0.32 -1.70 -0.07 0.00 -1.51 0.00 0.00 54.79 51.83 1pqn n ASP 68 Cb 1.57 -1.66 -0.04 0.00 2.34 0.00 0.00 41.12 43.34 1pqn n ASP 68 CO 0.00 0.00 0.00 -0.26 0.12 0.00 0.00 177.20 177.06 1pqn h PHE 69 N 12.45 -0.46 0.00 -0.67 0.04 -1.79 -3.43 116.94 123.08 1pqn h PHE 69 Ca 0.00 -0.01 0.00 0.00 2.80 0.00 0.00 57.97 60.76 1pqn h PHE 69 Cb 1.00 0.15 0.00 0.00 2.20 0.00 0.00 35.95 39.31 1pqn h PHE 69 CO 1.13 -0.28 0.00 0.27 -0.60 0.00 0.00 178.31 178.83 1pqn n ASN 70 N -3.33 0.00 0.00 2.17 0.23 -1.26 -4.86 115.26 108.21 1pqn n ASN 70 Ca -0.06 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 53.99 1pqn n ASN 70 Cb 0.19 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.89 1pqn n ASN 70 CO 0.00 0.00 0.00 1.17 -0.93 0.00 0.00 177.26 177.50 1pqn n LYS 71 N -0.62 0.00 0.09 -3.83 4.81 -1.26 -2.59 118.16 114.76 1pqn n LYS 71 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 1pqn n LYS 71 Cb 0.00 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.05 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 0.00 0.00 -2.24 1.64 2.81 -1.26 -5.01 117.12 113.06 1pqn n MET 72 Ca 0.00 0.00 -0.03 0.00 -1.81 0.00 0.00 57.70 55.86 1pqn n MET 72 Cb 0.00 -0.07 0.07 0.00 -0.71 0.00 0.00 33.22 32.51 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 -3.16 -1.03 -0.11 2.03 4.11 -1.21 -4.99 117.16 112.80 1pqn n TYR 73 Ca 0.00 -1.42 -0.07 0.00 -0.00 0.00 0.00 57.90 56.40 1pqn n TYR 73 Cb 0.00 0.98 -0.01 0.00 -0.00 0.00 0.00 39.34 40.31 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 0.98 -0.23 -2.38 -3.48 4.57 -1.87 -2.12 114.58 110.05 1pqn h GLU 74 Ca -0.42 0.02 -0.65 0.00 -1.18 0.00 0.00 59.36 57.12 1pqn h GLU 74 Cb 1.35 0.05 -0.14 0.00 -0.16 0.00 0.00 28.75 29.85 1pqn h GLU 74 CO -0.15 -0.15 1.65 1.47 -1.18 0.00 0.00 179.01 180.65 1pqn n LEU 75 N -5.41 7.45 0.01 1.64 -0.00 -1.26 -4.67 117.00 114.75 1pqn n LEU 75 Ca 0.01 -4.57 -0.00 0.00 -0.00 0.00 0.00 56.01 51.45 1pqn n LEU 75 Cb 0.33 -1.31 -0.00 0.00 -0.00 0.00 0.00 43.42 42.43 1pqn n LEU 75 CO 0.08 1.94 0.09 0.22 -0.00 0.00 0.00 177.39 179.73 1pqn h TYR 76 N 4.00 -0.02 -3.81 1.47 3.20 -1.80 -3.47 116.97 116.54 1pqn h TYR 76 Ca 0.59 -0.00 -0.47 0.00 3.14 0.00 0.00 58.73 61.98 1pqn h TYR 76 Cb 0.47 0.01 0.18 0.00 1.54 0.00 0.00 36.73 38.93 1pqn h TYR 76 CO 1.56 -0.01 0.15 -0.51 -1.64 0.00 0.00 178.16 177.71 1pqn s ASP 77 N -3.03 2.34 0.24 -2.11 1.11 -1.26 -4.93 116.67 109.03 1pqn s ASP 77 Ca -0.00 1.67 -0.07 0.00 0.18 0.00 0.00 52.55 54.33 1pqn s ASP 77 Cb 0.00 -2.31 0.25 0.00 1.07 0.00 0.00 42.92 41.93 1pqn s ASP 77 CO 0.01 -3.38 1.91 1.55 1.18 0.00 0.00 175.17 176.44 1pqn h PRO 78 N -2.06 1.21 0.00 8.23 0.13 -1.90 -3.47 132.00 134.15 1pqn h PRO 78 Ca -0.53 -0.07 0.00 0.00 -0.87 0.00 0.00 66.00 64.53 1pqn h PRO 78 Cb 1.30 -0.27 0.00 0.00 0.13 0.00 0.00 31.00 32.16 1pqn h PRO 78 CO 0.50 0.80 0.27 0.00 -0.23 0.00 0.00 178.00 179.34 1pqn s THR 80 N -2.23 0.00 0.27 0.00 -1.32 -1.20 -3.95 115.64 107.21 1pqn s THR 80 Ca 0.14 0.00 0.12 0.00 -1.21 0.00 0.00 61.69 60.74 1pqn s THR 80 Cb -0.04 -1.00 -0.05 0.00 -1.51 0.00 0.00 72.50 69.90 1pqn s THR 80 CO 0.09 0.00 -0.18 -0.69 -2.21 0.00 0.00 174.62 171.63 1pqn s VAL 81 N 0.31 2.61 -0.16 5.08 1.01 -1.26 0.23 120.40 128.22 1pqn s VAL 81 Ca 0.03 -2.30 -0.07 0.00 0.00 0.00 0.00 61.98 59.64 1pqn s VAL 81 Cb -0.04 -2.36 0.07 0.00 0.00 0.00 0.00 36.38 34.05 1pqn s VAL 81 CO -0.14 -0.36 0.37 0.00 0.00 0.00 0.00 175.10 174.96 1pqn s MET 82 N -3.44 0.31 0.41 2.72 0.23 0.21 -4.81 119.30 114.93 1pqn s MET 82 Ca 0.29 0.82 -0.17 0.00 -1.03 0.00 0.00 55.69 55.60 1pqn s MET 82 Cb -0.06 0.07 -0.09 0.00 -1.53 0.00 0.00 34.83 33.22 1pqn s MET 82 CO 0.15 -0.21 0.87 -0.06 -2.03 0.00 0.00 175.02 173.75 1pqn s PHE 83 N 1.91 3.37 -0.12 3.16 0.40 -0.58 -1.60 117.98 124.53 1pqn s PHE 83 Ca -0.05 1.41 -0.04 0.00 -0.60 0.00 0.00 56.93 57.65 1pqn s PHE 83 Cb -0.10 -2.70 0.06 0.00 0.51 0.00 0.00 43.02 40.78 1pqn s PHE 83 CO -0.12 -0.09 0.14 -0.06 0.70 0.00 0.00 175.22 175.79 1pqn s PHE 84 N -2.21 -0.06 -0.34 0.36 0.40 0.12 -1.56 117.98 114.68 1pqn s PHE 84 Ca 0.58 0.24 -0.04 0.00 -0.60 0.00 0.00 56.93 57.11 1pqn s PHE 84 Cb -0.10 -0.43 0.06 0.00 0.51 0.00 0.00 43.02 43.06 1pqn s PHE 84 CO 0.19 -0.38 0.09 -0.06 0.70 0.00 0.00 175.22 175.75 1pqn s PHE 85 N 2.24 3.32 -1.42 0.36 0.08 -1.26 -1.71 117.98 119.58 1pqn s PHE 85 Ca 0.04 -1.78 -0.10 0.00 0.12 0.00 0.00 56.93 55.21 1pqn s PHE 85 Cb -0.14 -2.40 0.04 0.00 -0.57 0.00 0.00 43.02 39.95 1pqn s PHE 85 CO -0.07 -0.81 1.03 -2.13 -0.10 0.00 0.00 175.22 173.13 1pqn n ARG 86 N 4.70 -6.41 -2.98 0.44 0.63 -1.26 -1.29 116.66 110.50 1pqn n ARG 86 Ca -0.11 0.70 -0.20 0.00 -0.92 0.00 0.00 57.85 57.32 1pqn n ARG 86 Cb 0.43 -5.62 0.04 0.00 0.45 0.00 0.00 32.46 27.76 1pqn n ARG 86 CO 0.00 0.00 0.00 -1.71 -2.51 0.00 0.00 177.63 173.41 1pqn n ASN 87 N -2.95 -5.70 0.03 6.15 2.85 -1.24 -4.90 115.26 109.51 1pqn n ASN 87 Ca -0.03 -0.27 -0.05 0.00 -0.11 0.00 0.00 54.58 54.12 1pqn n ASN 87 Cb 0.57 -4.51 -0.10 0.00 1.24 0.00 0.00 39.78 36.98 1pqn n ASN 87 CO 0.00 0.00 0.00 0.50 -2.11 0.00 0.00 177.26 175.65 1pqn h LYS 88 N -1.34 0.00 -4.80 1.20 3.64 -1.52 -3.50 116.57 110.25 1pqn h LYS 88 Ca -0.48 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.90 1pqn h LYS 88 Cb 1.33 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 33.12 1pqn h LYS 88 CO 0.51 0.58 -0.99 1.58 -2.27 0.00 0.00 179.45 178.85 1pqn n HIS 89 N -3.11 -3.57 -3.83 1.91 -0.00 -1.26 -4.93 115.22 100.42 1pqn n HIS 89 Ca -0.08 1.72 -0.16 0.00 -0.00 0.00 0.00 57.72 59.20 1pqn n HIS 89 Cb 0.93 -3.66 -0.16 0.00 -0.00 0.00 0.00 29.99 27.10 1pqn n HIS 89 CO 0.00 0.00 0.00 -1.50 -0.00 0.00 0.00 176.34 174.84 1pqn s ILE 90 N -1.20 0.03 0.00 3.57 1.10 -0.60 -5.01 121.20 119.09 1pqn s ILE 90 Ca -0.06 0.17 0.00 0.00 -0.51 0.00 0.00 60.65 60.25 1pqn s ILE 90 Cb 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 42.46 42.46 1pqn s ILE 90 CO 0.68 0.11 0.38 1.15 -2.11 0.00 0.00 174.94 175.16 1pqn n MET 91 N 4.21 0.00 -2.21 3.50 0.00 -1.26 -1.52 117.12 119.84 1pqn n MET 91 Ca -0.27 0.16 0.00 0.00 0.00 0.00 0.00 57.70 57.60 1pqn n MET 91 Cb 0.50 -0.88 0.00 0.00 0.00 0.00 0.00 33.22 32.84 1pqn n MET 91 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 175.97 175.08 1pqn n ILE 92 N -0.54-13.33 -2.54 3.17 5.41 -1.26 -1.74 119.36 108.52 1pqn n ILE 92 Ca 0.00 3.22 -0.39 0.00 1.00 0.00 0.00 62.75 66.58 1pqn n ILE 92 Cb 0.00 -5.84 -0.05 0.00 -0.71 0.00 0.00 39.64 33.04 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 -0.55 7.25 -0.27 4.38 -4.77 -1.26 -4.47 116.67 116.97 1pqn s ASP 93 Ca 0.00 2.16 0.09 0.00 -3.30 0.00 0.00 52.55 51.51 1pqn s ASP 93 Cb 0.00 -2.62 0.68 0.00 -1.09 0.00 0.00 42.92 39.90 1pqn s ASP 93 CO 0.00 -0.14 1.67 0.00 0.70 0.00 0.00 175.17 177.39 1pqn n LEU 94 N 1.01 5.54 0.00 2.11 -0.00 -1.26 -4.89 117.00 119.51 1pqn n LEU 94 Ca -0.00 -2.86 0.00 0.00 -0.00 0.00 0.00 56.01 53.15 1pqn n LEU 94 Cb 0.46 -0.71 0.00 0.00 -0.00 0.00 0.00 43.42 43.17 1pqn n LEU 94 CO 0.51 0.71 0.00 0.61 -0.00 0.00 0.00 177.39 179.22 1pqn n GLY 95 N 0.07 4.59 0.13 1.47 0.00 -1.26 -4.04 105.19 106.17 1pqn n GLY 95 Ca 0.33 -0.62 -0.25 0.00 0.00 0.00 0.00 46.02 45.49 1pqn n GLY 95 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1pqn n THR 96 N 0.00 1.53 0.00 2.61 5.66 -1.26 -4.88 114.28 117.94 1pqn n THR 96 Ca 0.00 -0.43 0.00 0.00 -3.05 0.00 0.00 64.05 60.57 1pqn n THR 96 Cb 0.00 -1.73 0.00 0.00 -1.55 0.00 0.00 70.33 67.05 1pqn n THR 96 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1pqn n GLY 97 N 1.63 3.41 0.24 1.09 0.00 -1.26 -5.09 105.19 105.21 1pqn n GLY 97 Ca -0.49 -1.71 0.00 0.00 0.00 0.00 0.00 46.02 43.81 1pqn n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1pqn n ASN 98 N 0.00 0.00 -2.24 1.61 2.85 -1.26 -4.98 115.26 111.23 1pqn n ASN 98 Ca 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.47 1pqn n ASN 98 Cb 0.00 0.06 0.04 0.00 1.24 0.00 0.00 39.78 41.12 1pqn n ASN 98 CO 0.00 0.00 0.00 -3.20 -2.11 0.00 0.00 177.26 171.95 1pqn n ASN 99 N -1.62 0.71 0.00 1.20 5.15 -1.26 -5.06 115.26 114.38 1pqn n ASN 99 Ca 0.00 -2.04 0.00 0.00 -0.60 0.00 0.00 54.58 51.94 1pqn n ASN 99 Cb 0.00 -0.18 0.00 0.00 -0.53 0.00 0.00 39.78 39.07 1pqn n ASN 99 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1pqn n ASN 100 N -0.36 0.00 -4.45 1.20 3.02 -1.26 -4.76 115.26 108.64 1pqn n ASN 100 Ca -0.00 0.00 -0.48 0.00 -0.03 0.00 0.00 54.58 54.07 1pqn n ASN 100 Cb 0.91 0.00 -0.08 0.00 -0.61 0.00 0.00 39.78 40.00 1pqn n ASN 100 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1pqn n LYS 101 N 0.00 0.84 -2.96 3.52 5.02 -1.26 -4.66 118.16 118.66 1pqn n LYS 101 Ca 0.00 0.19 -0.44 0.00 -2.02 0.00 0.00 58.31 56.04 1pqn n LYS 101 Cb 0.00 -2.40 -0.00 0.00 -0.02 0.00 0.00 35.03 32.61 1pqn n LYS 101 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1pqn s ILE 102 N 8.19 5.03 -0.39 -0.18 -1.09 -1.26 -4.74 121.20 126.76 1pqn s ILE 102 Ca 1.12 -2.55 0.23 0.00 -2.23 0.00 0.00 60.65 57.22 1pqn s ILE 102 Cb -0.86 -4.89 0.19 0.00 -1.58 0.00 0.00 42.46 35.32 1pqn s ILE 102 CO 0.47 -1.59 1.39 0.78 -1.23 0.00 0.00 174.94 174.75 1pqn h ASN 103 N 7.31 0.00 -2.78 3.58 4.21 -1.89 -3.35 115.58 122.66 1pqn h ASN 103 Ca 0.29 -0.01 -0.60 0.00 1.21 0.00 0.00 56.30 57.19 1pqn h ASN 103 Cb 0.89 0.00 -0.39 0.00 -1.12 0.00 0.00 38.32 37.70 1pqn h ASN 103 CO 1.22 0.01 -0.83 0.86 -1.29 0.00 0.00 177.43 177.39 1pqn s TRP 104 N -3.26 1.60 0.85 1.19 -0.11 -1.26 -3.71 118.94 114.24 1pqn s TRP 104 Ca 0.04 -2.36 -0.10 0.00 1.22 0.00 0.00 56.10 54.89 1pqn s TRP 104 Cb 0.08 -1.41 0.10 0.00 -1.50 0.00 0.00 33.47 30.74 1pqn s TRP 104 CO 0.71 -0.77 1.11 0.00 -4.62 0.00 0.00 176.95 173.38 1pqn s ALA 105 N 0.10 1.81 0.07 5.86 0.00 -1.26 -4.94 121.76 123.39 1pqn s ALA 105 Ca 0.25 0.35 -0.08 0.00 0.00 0.00 0.00 51.96 52.48 1pqn s ALA 105 Cb -0.09 -3.33 -0.00 0.00 0.00 0.00 0.00 23.12 19.69 1pqn s ALA 105 CO -0.11 -2.26 0.16 1.41 0.00 0.00 0.00 175.76 174.97 1pqn s MET 106 N -4.80 0.76 -0.09 0.00 1.75 -1.26 -4.72 119.30 110.94 1pqn s MET 106 Ca 0.64 -0.89 -0.06 0.00 -1.25 0.00 0.00 55.69 54.13 1pqn s MET 106 Cb -0.20 0.31 0.02 0.00 2.84 0.00 0.00 34.83 37.81 1pqn s MET 106 CO 0.57 -0.22 0.13 0.39 -0.65 0.00 0.00 175.02 175.24 1pqn n GLU 107 N 0.21 -3.79 0.00 4.11 -0.58 -1.26 -4.35 120.64 114.98 1pqn n GLU 107 Ca -0.16 2.92 0.00 0.00 -0.42 0.00 0.00 57.16 59.50 1pqn n GLU 107 Cb 0.61 -4.06 0.00 0.00 -0.57 0.00 0.00 31.44 27.42 1pqn n GLU 107 CO 0.00 0.00 0.00 -0.25 -0.48 0.00 0.00 177.13 176.40 1pqn n ASP 108 N 1.37 0.00 0.00 1.62 9.92 -1.26 -2.61 116.55 125.59 1pqn n ASP 108 Ca -0.22 0.08 0.13 0.00 -0.53 0.00 0.00 54.79 54.25 1pqn n ASP 108 Cb 0.34 0.00 0.74 0.00 -0.64 0.00 0.00 41.12 41.56 1pqn n ASP 108 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 1pqn n LYS 109 N -0.09 0.83 -0.07 -1.24 5.02 -1.26 -3.04 118.16 118.32 1pqn n LYS 109 Ca 0.00 0.00 -0.04 0.00 -2.02 0.00 0.00 58.31 56.25 1pqn n LYS 109 Cb 0.00 -1.47 -0.01 0.00 -0.02 0.00 0.00 35.03 33.53 1pqn n LYS 109 CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92 1pqn n GLN 110 N -0.97 0.42 0.25 1.97 1.13 -1.25 -3.92 117.38 115.01 1pqn n GLN 110 Ca 0.19 0.50 -0.10 0.00 -1.94 0.00 0.00 57.00 55.65 1pqn n GLN 110 Cb 0.09 -1.63 -0.05 0.00 0.11 0.00 0.00 30.24 28.76 1pqn n GLN 110 CO 0.00 0.00 0.00 0.93 -1.44 0.00 0.00 177.06 176.55 1pqn h GLU 111 N -0.93 -0.65 -0.21 -1.09 3.07 -1.61 -2.82 114.58 110.34 1pqn h GLU 111 Ca 0.00 0.04 0.03 0.00 -0.50 0.00 0.00 59.36 58.94 1pqn h GLU 111 Cb 0.49 0.15 -0.06 0.00 -0.84 0.00 0.00 28.75 28.49 1pqn h GLU 111 CO 0.00 -0.44 -0.44 0.52 -1.40 0.00 0.00 179.01 177.25 1pqn h MET 112 N -1.12 -0.39 -1.09 2.33 2.86 -1.63 0.30 114.93 116.20 1pqn h MET 112 Ca -0.07 0.03 0.30 0.00 -2.06 0.00 0.00 59.70 57.90 1pqn h MET 112 Cb 0.52 0.09 -0.11 0.00 0.06 0.00 0.00 31.60 32.16 1pqn h MET 112 CO 0.11 -0.26 0.69 0.28 1.06 0.00 0.00 176.91 178.80 1pqn h VAL 113 N -0.40 0.43 -0.05 -2.22 2.07 -1.70 0.28 116.25 114.65 1pqn h VAL 113 Ca 0.04 -0.12 -0.04 0.00 0.82 0.00 0.00 66.70 67.40 1pqn h VAL 113 Cb 0.52 0.06 0.00 0.00 -1.52 0.00 0.00 31.29 30.35 1pqn h VAL 113 CO -0.41 0.06 -0.14 0.44 0.02 0.00 0.00 177.57 177.55 1pqn h ASP 114 N 0.34 0.21 -0.36 0.57 5.19 -0.60 -2.82 116.42 118.95 1pqn h ASP 114 Ca 0.65 -0.60 -0.03 0.00 -0.62 0.00 0.00 57.03 56.43 1pqn h ASP 114 Cb 1.71 -0.06 -0.01 0.00 0.18 0.00 0.00 39.33 41.15 1pqn h ASP 114 CO -0.35 0.77 0.09 -0.29 -3.12 0.00 0.00 179.24 176.34 1pqn h ILE 115 N -0.34 1.22 -0.42 0.35 6.09 0.15 -2.67 117.51 121.89 1pqn h ILE 115 Ca -0.00 -0.73 0.03 0.00 -1.37 0.00 0.00 64.86 62.79 1pqn h ILE 115 Cb 0.74 1.02 -0.02 0.00 0.47 0.00 0.00 36.82 39.03 1pqn h ILE 115 CO 0.03 0.25 0.28 0.40 -3.07 0.00 0.00 178.15 176.04 1pqn h ILE 116 N 0.42 1.03 0.01 2.19 2.04 -0.64 -1.59 117.51 120.98 1pqn h ILE 116 Ca 0.11 -0.16 -0.00 0.00 1.00 0.00 0.00 64.86 65.82 1pqn h ILE 116 Cb 0.29 0.54 0.00 0.00 -0.74 0.00 0.00 36.82 36.90 1pqn h ILE 116 CO -0.00 0.08 -0.01 -0.08 0.00 0.00 0.00 178.15 178.15 1pqn h GLU 117 N 0.45 -0.02 -0.81 2.37 4.81 -1.21 0.39 114.58 120.56 1pqn h GLU 117 Ca 0.17 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.41 1pqn h GLU 117 Cb 0.13 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.47 1pqn h GLU 117 CO -0.04 0.18 0.52 1.15 -0.73 0.00 0.00 179.01 180.09 1pqn h THR 118 N -0.22 1.21 0.00 0.32 2.02 -1.17 -1.71 112.91 113.37 1pqn h THR 118 Ca -0.00 -0.41 -0.14 0.00 0.77 0.00 0.00 66.41 66.62 1pqn h THR 118 Cb 0.21 0.03 -0.02 0.00 -1.74 0.00 0.00 68.15 66.63 1pqn h THR 118 CO 0.00 0.21 -0.67 0.58 0.37 0.00 0.00 175.52 176.02 1pqn h VAL 119 N 1.11 1.35 -0.88 3.16 2.07 -1.11 -1.76 116.25 120.18 1pqn h VAL 119 Ca 0.30 -2.39 -0.01 0.00 0.82 0.00 0.00 66.70 65.42 1pqn h VAL 119 Cb -0.10 2.33 -0.04 0.00 -1.52 0.00 0.00 31.29 31.96 1pqn h VAL 119 CO -0.06 0.65 0.50 0.22 0.02 0.00 0.00 177.57 178.90 1pqn h TYR 120 N 0.00 1.19 0.11 1.57 3.20 0.71 0.91 116.97 124.67 1pqn h TYR 120 Ca -0.01 -0.02 -0.32 0.00 3.14 0.00 0.00 58.73 61.52 1pqn h TYR 120 Cb 1.28 -0.39 -0.01 0.00 1.54 0.00 0.00 36.73 39.15 1pqn h TYR 120 CO 0.00 0.81 -1.65 0.00 -1.64 0.00 0.00 178.16 175.68 1pqn h ARG 121 N 1.23 0.24 -0.12 1.82 3.08 -1.49 -3.37 114.38 115.78 1pqn h ARG 121 Ca 0.31 -0.42 -0.22 0.00 0.07 0.00 0.00 59.98 59.73 1pqn h ARG 121 Cb -0.00 0.15 0.01 0.00 0.08 0.00 0.00 29.97 30.22 1pqn h ARG 121 CO -0.05 1.09 -0.78 0.78 -1.07 0.00 0.00 179.97 179.93 1pqn h GLY 122 N 1.66 0.81 -4.81 0.04 0.00 -1.17 -3.30 103.07 96.30 1pqn h GLY 122 Ca -0.29 -1.20 -0.54 0.00 0.00 0.00 0.00 47.33 45.31 1pqn h GLY 122 CO 0.14 1.07 1.15 0.00 0.00 0.00 0.00 176.54 178.90 1pqn n ALA 123 N -2.61 6.65 -0.09 3.60 0.00 0.31 -4.40 120.51 123.98 1pqn n ALA 123 Ca -0.08 -3.20 -0.23 0.00 0.00 0.00 0.00 53.44 49.93 1pqn n ALA 123 Cb 0.75 -2.46 -0.12 0.00 0.00 0.00 0.00 19.45 17.62 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 1.60 0.63 -3.62 0.00 1.85 -1.25 -4.63 116.66 111.24 1pqn n ARG 124 Ca 0.54 0.40 -0.04 0.00 -1.00 0.00 0.00 57.85 57.76 1pqn n ARG 124 Cb 0.49 -1.67 -0.04 0.00 -1.05 0.00 0.00 32.46 30.20 1pqn n ARG 124 CO 0.00 0.00 0.00 -1.59 -0.01 0.00 0.00 177.63 176.03 1pqn s LYS 125 N -2.45 0.19 0.00 2.89 -2.85 -1.26 -5.03 119.74 111.22 1pqn s LYS 125 Ca -0.30 0.01 0.00 0.00 -1.00 0.00 0.00 55.97 54.68 1pqn s LYS 125 Cb 0.08 0.09 0.00 0.00 -2.06 0.00 0.00 37.83 35.94 1pqn s LYS 125 CO 0.62 -0.07 0.00 0.41 0.10 0.00 0.00 175.35 176.41 1pqn n GLY 126 N 0.37 1.01 2.70 0.59 0.00 -1.26 -5.08 105.19 103.52 1pqn n GLY 126 Ca -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.00 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 0.44 0.16 0.00 1.61 3.00 -1.26 -5.25 118.95 117.65 1pqn s ARG 127 Ca 0.00 -0.12 0.22 0.00 -1.00 0.00 0.00 55.73 54.84 1pqn s ARG 127 Cb 0.00 0.00 0.18 0.00 0.00 0.00 0.00 34.95 35.13 1pqn s ARG 127 CO 0.00 -0.21 1.21 0.41 0.00 0.00 0.00 175.30 176.71