#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 3.82 -0.17 7.33 2.02 -1.26 -4.98 117.35 124.11 1pqn s TYR 3 Ca 0.00 1.48 0.03 0.00 -0.37 0.00 0.00 57.07 58.21 1pqn s TYR 3 Cb 0.00 -2.66 -0.12 0.00 -0.40 0.00 0.00 41.96 38.78 1pqn s TYR 3 CO 0.00 0.49 -0.12 0.00 -1.57 0.00 0.00 175.55 174.34 1pqn n MET 4 N 1.39 0.63 -1.46 -0.62 0.00 -1.26 -4.95 117.12 110.85 1pqn n MET 4 Ca -0.06 0.08 -0.47 0.00 0.00 0.00 0.00 57.70 57.26 1pqn n MET 4 Cb 0.50 -1.34 -0.08 0.00 0.00 0.00 0.00 33.22 32.29 1pqn n MET 4 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 175.97 177.25 1pqn n LEU 5 N -2.93 1.72 -4.77 3.17 4.77 -1.26 -4.90 117.00 112.80 1pqn n LEU 5 Ca -0.29 0.21 -0.38 0.00 -0.03 0.00 0.00 56.01 55.52 1pqn n LEU 5 Cb 0.84 -1.23 -0.05 0.00 -2.33 0.00 0.00 43.42 40.65 1pqn n LEU 5 CO 0.19 -0.89 0.72 -2.16 -1.33 0.00 0.00 177.39 173.92 1pqn s PRO 6 N 7.12 4.48 0.26 3.23 0.04 -1.26 -4.95 135.00 143.92 1pqn s PRO 6 Ca 1.13 1.56 0.09 0.00 0.04 0.00 0.00 61.00 63.82 1pqn s PRO 6 Cb -0.85 -2.88 -0.04 0.00 0.04 0.00 0.00 34.50 30.77 1pqn s PRO 6 CO 0.46 0.13 0.08 -1.01 0.04 0.00 0.00 177.00 176.70 1pqn s HIS 7 N -1.44 2.86 0.36 0.56 3.76 -1.26 -2.24 115.29 117.89 1pqn s HIS 7 Ca 0.50 -0.18 0.04 0.00 -0.15 0.00 0.00 55.06 55.27 1pqn s HIS 7 Cb -0.25 -1.29 0.04 0.00 1.11 0.00 0.00 32.58 32.19 1pqn s HIS 7 CO 0.31 0.57 0.33 1.28 -0.85 0.00 0.00 174.74 176.38 1pqn n LEU 8 N -1.02 0.00 0.00 0.89 4.77 -1.07 -4.78 117.00 115.79 1pqn n LEU 8 Ca -0.07 -1.79 0.00 0.00 -0.03 0.00 0.00 56.01 54.12 1pqn n LEU 8 Cb 0.59 -0.09 0.00 0.00 -2.33 0.00 0.00 43.42 41.59 1pqn n LEU 8 CO 0.42 -0.51 0.00 1.41 -1.33 0.00 0.00 177.39 177.37 1pqn n HIS 9 N -1.45 0.00 -4.30 -1.77 8.25 -1.26 -4.74 115.22 109.94 1pqn n HIS 9 Ca 0.02 0.00 -0.15 0.00 -0.26 0.00 0.00 57.72 57.33 1pqn n HIS 9 Cb 0.40 0.01 -0.04 0.00 1.12 0.00 0.00 29.99 31.48 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 -1.30 1.45 0.13 0.41 6.94 -1.26 -4.54 115.26 117.09 1pqn n ASN 10 Ca 0.00 -2.20 0.18 0.00 -0.02 0.00 0.00 54.58 52.54 1pqn n ASN 10 Cb 0.00 0.49 0.75 0.00 -2.36 0.00 0.00 39.78 38.66 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 0.85 0.00 0.86 4.83 0.00 -1.97 0.70 103.07 108.34 1pqn h GLY 11 Ca -0.19 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.14 1pqn h GLY 11 CO 0.30 0.00 -0.04 1.49 0.00 0.00 0.00 176.54 178.29 1pqn h TRP 12 N 0.00 -0.10 -0.03 5.60 -0.00 -1.98 0.38 115.95 119.83 1pqn h TRP 12 Ca 0.15 -0.00 -0.24 0.00 -0.00 0.00 0.00 58.89 58.80 1pqn h TRP 12 Cb 0.70 0.03 0.01 0.00 -0.00 0.00 0.00 29.16 29.90 1pqn h TRP 12 CO 0.00 0.06 -0.94 1.96 -0.00 0.00 0.00 178.44 179.53 1pqn h GLN 13 N -0.24 0.55 -0.23 0.49 1.08 -1.75 -2.83 115.11 112.17 1pqn h GLN 13 Ca -0.01 -0.56 -0.02 0.00 -1.45 0.00 0.00 58.65 56.61 1pqn h GLN 13 Cb 0.21 0.15 -0.01 0.00 -0.05 0.00 0.00 27.48 27.78 1pqn h GLN 13 CO 0.02 1.18 0.05 0.28 -0.95 0.00 0.00 178.83 179.41 1pqn h VAL 14 N 0.33 1.22 -0.65 -0.54 2.07 -0.85 -2.19 116.25 115.63 1pqn h VAL 14 Ca -0.09 -0.71 0.00 0.00 0.82 0.00 0.00 66.70 66.72 1pqn h VAL 14 Cb 1.57 1.25 -0.03 0.00 -1.52 0.00 0.00 31.29 32.56 1pqn h VAL 14 CO 0.17 0.23 0.41 -0.78 0.02 0.00 0.00 177.57 177.62 1pqn h ASP 15 N 0.19 0.76 -0.08 0.57 1.82 -0.30 -1.85 116.42 117.52 1pqn h ASP 15 Ca 0.07 -0.04 -0.02 0.00 -0.39 0.00 0.00 57.03 56.66 1pqn h ASP 15 Cb 0.30 -0.19 -0.01 0.00 0.68 0.00 0.00 39.33 40.11 1pqn h ASP 15 CO 0.00 0.57 0.01 1.56 -1.61 0.00 0.00 179.24 179.77 1pqn h GLN 16 N 0.88 0.22 -0.18 0.28 7.50 -1.39 -1.82 115.11 120.60 1pqn h GLN 16 Ca 0.23 -0.03 -0.10 0.00 0.50 0.00 0.00 58.65 59.26 1pqn h GLN 16 Cb -0.07 -0.04 -0.01 0.00 0.05 0.00 0.00 27.48 27.40 1pqn h GLN 16 CO -0.05 0.24 -0.32 0.00 -1.50 0.00 0.00 178.83 177.20 1pqn h ALA 17 N 1.80 1.12 0.79 3.87 0.00 -0.69 -0.13 119.26 126.02 1pqn h ALA 17 Ca 0.05 -0.37 -0.04 0.00 0.00 0.00 0.00 54.91 54.56 1pqn h ALA 17 Cb 0.14 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 17.83 1pqn h ALA 17 CO 0.00 0.56 -0.38 0.82 0.00 0.00 0.00 179.25 180.25 1pqn h ILE 18 N 0.32 0.05 0.00 0.00 1.08 -1.00 -3.10 117.51 114.85 1pqn h ILE 18 Ca 0.04 -0.21 -0.05 0.00 -0.39 0.00 0.00 64.86 64.25 1pqn h ILE 18 Cb 0.72 0.06 -0.01 0.00 -3.07 0.00 0.00 36.82 34.53 1pqn h ILE 18 CO 0.06 0.01 -0.25 -0.07 -0.69 0.00 0.00 178.15 177.20 1pqn h LEU 19 N -1.25 0.00 -4.93 1.44 4.07 -1.56 -3.17 115.31 109.90 1pqn h LEU 19 Ca -0.11 0.00 -0.57 0.00 0.08 0.00 0.00 57.88 57.29 1pqn h LEU 19 Cb 0.82 0.00 -0.10 0.00 1.08 0.00 0.00 40.66 42.45 1pqn h LEU 19 CO 0.18 0.25 1.63 -1.20 -1.08 0.00 0.00 178.44 178.22 1pqn n SER 20 N -4.13 7.27 -4.50 -0.43 7.64 -0.06 -4.96 113.62 114.45 1pqn n SER 20 Ca -0.02 -2.95 -0.29 0.00 1.01 0.00 0.00 58.87 56.63 1pqn n SER 20 Cb 0.31 -1.37 0.25 0.00 -1.01 0.00 0.00 64.21 62.38 1pqn n SER 20 CO 0.00 0.00 0.00 -1.83 -3.01 0.00 0.00 175.04 170.20 1pqn s GLU 21 N -0.35 -0.76 -0.44 1.43 -1.05 -1.20 -4.84 118.70 111.49 1pqn s GLU 21 Ca 0.61 1.00 0.01 0.00 -0.15 0.00 0.00 54.97 56.44 1pqn s GLU 21 Cb 0.26 -1.56 0.48 0.00 -0.44 0.00 0.00 34.13 32.87 1pqn s GLU 21 CO -0.11 -3.66 1.86 0.39 0.95 0.00 0.00 175.26 174.69 1pqn n GLU 22 N -4.89 2.16 -0.93 -4.83 -0.58 -1.21 -4.81 120.64 105.55 1pqn n GLU 22 Ca 0.04 -2.56 0.00 0.00 -0.42 0.00 0.00 57.16 54.23 1pqn n GLU 22 Cb 0.54 -2.00 0.00 0.00 -0.57 0.00 0.00 31.44 29.40 1pqn n GLU 22 CO 0.00 0.00 0.00 -0.25 -0.48 0.00 0.00 177.13 176.40 1pqn n ASP 23 N -0.71 -2.25 0.00 1.62 8.00 -1.25 -4.23 116.55 117.73 1pqn n ASP 23 Ca 0.50 0.00 0.00 0.00 0.71 0.00 0.00 54.79 56.00 1pqn n ASP 23 Cb 1.15 -1.20 0.00 0.00 -0.02 0.00 0.00 41.12 41.05 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 -1.82 0.00 -2.39 -1.24 0.63 -0.65 -4.98 116.66 106.21 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 0.09 0.00 -0.01 0.00 0.45 0.00 0.00 32.46 32.99 1pqn n ARG 24 CO 0.00 0.00 0.00 0.28 -2.51 0.00 0.00 177.63 175.40 1pqn n VAL 25 N -2.31 0.00 -3.72 5.15 0.31 -1.07 -4.47 118.33 112.21 1pqn n VAL 25 Ca 0.00 -0.59 -0.14 0.00 -0.01 0.00 0.00 64.34 63.60 1pqn n VAL 25 Cb 0.00 0.35 -0.09 0.00 -0.91 0.00 0.00 33.84 33.19 1pqn n VAL 25 CO 0.00 0.00 0.00 -0.69 -1.32 0.00 0.00 176.83 174.82 1pqn s VAL 26 N -2.53 0.03 -0.01 2.52 1.01 -0.49 -2.60 120.40 118.33 1pqn s VAL 26 Ca 0.10 -0.22 0.03 0.00 0.00 0.00 0.00 61.98 61.89 1pqn s VAL 26 Cb -0.00 -0.64 -0.01 0.00 0.00 0.00 0.00 36.38 35.73 1pqn s VAL 26 CO 0.07 -0.12 -0.10 -0.69 0.00 0.00 0.00 175.10 174.26 1pqn s VAL 27 N -0.64 0.80 -0.03 2.92 1.01 0.14 0.26 120.40 124.85 1pqn s VAL 27 Ca -0.07 -0.42 0.01 0.00 0.00 0.00 0.00 61.98 61.50 1pqn s VAL 27 Cb -0.04 -0.68 0.02 0.00 0.00 0.00 0.00 36.38 35.68 1pqn s VAL 27 CO 0.03 0.23 -0.05 -0.63 0.00 0.00 0.00 175.10 174.68 1pqn s ILE 28 N -0.16 0.52 -0.37 2.22 -1.09 -0.29 -1.62 121.20 120.41 1pqn s ILE 28 Ca 0.03 -0.16 -0.01 0.00 -2.23 0.00 0.00 60.65 58.28 1pqn s ILE 28 Cb -0.05 -0.52 0.10 0.00 -1.58 0.00 0.00 42.46 40.41 1pqn s ILE 28 CO -0.00 0.20 0.13 -0.60 -1.23 0.00 0.00 174.94 173.44 1pqn s ARG 29 N 0.62 1.96 -0.44 2.79 3.52 -0.17 -1.72 118.95 125.51 1pqn s ARG 29 Ca -0.08 -1.73 -0.29 0.00 -0.13 0.00 0.00 55.73 53.50 1pqn s ARG 29 Cb -0.11 -3.42 0.02 0.00 -1.56 0.00 0.00 34.95 29.88 1pqn s ARG 29 CO 0.00 -0.96 1.21 -0.06 -0.81 0.00 0.00 175.30 174.68 1pqn s PHE 30 N 1.10 2.74 0.00 5.12 0.40 0.13 0.23 117.98 127.70 1pqn s PHE 30 Ca 0.06 0.76 0.00 0.00 -0.60 0.00 0.00 56.93 57.15 1pqn s PHE 30 Cb -0.21 -4.31 0.00 0.00 0.51 0.00 0.00 43.02 39.01 1pqn s PHE 30 CO -0.05 -1.43 0.00 0.41 0.70 0.00 0.00 175.22 174.86 1pqn n GLY 31 N 4.78 3.48 3.68 4.36 0.00 0.13 -2.11 105.19 119.53 1pqn n GLY 31 Ca 0.13 -0.91 -0.32 0.00 0.00 0.00 0.00 46.02 44.92 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 -2.00 1.69 0.43 1.61 3.76 -1.26 -4.13 115.29 115.40 1pqn s HIS 32 Ca 0.00 1.75 0.13 0.00 -0.15 0.00 0.00 55.06 56.79 1pqn s HIS 32 Cb 0.00 -3.39 0.95 0.00 1.11 0.00 0.00 32.58 31.25 1pqn s HIS 32 CO 0.00 -2.81 1.98 0.22 -0.85 0.00 0.00 174.74 173.28 1pqn h ASP 33 N -1.53 0.10 -0.88 1.40 3.58 -1.93 -2.37 116.42 114.79 1pqn h ASP 33 Ca -0.44 -0.02 -0.57 0.00 0.42 0.00 0.00 57.03 56.42 1pqn h ASP 33 Cb 1.28 -0.03 -0.26 0.00 1.72 0.00 0.00 39.33 42.04 1pqn h ASP 33 CO 0.43 0.24 0.74 -2.67 -2.88 0.00 0.00 179.24 175.10 1pqn n TRP 34 N -4.33 2.84 -2.87 0.28 2.14 -1.26 -4.81 117.44 109.43 1pqn n TRP 34 Ca -0.02 -2.59 -0.34 0.00 2.07 0.00 0.00 57.50 56.62 1pqn n TRP 34 Cb 0.23 -1.26 -0.07 0.00 -0.81 0.00 0.00 31.31 29.41 1pqn n TRP 34 CO 0.00 0.00 0.00 -0.51 2.07 0.00 0.00 177.69 179.25 1pqn s ASP 35 N -1.32 6.99 0.00 -0.67 1.11 -0.89 -4.99 116.67 116.90 1pqn s ASP 35 Ca 0.56 1.65 0.00 0.00 0.18 0.00 0.00 52.55 54.94 1pqn s ASP 35 Cb 0.45 -2.52 0.00 0.00 1.07 0.00 0.00 42.92 41.92 1pqn s ASP 35 CO 0.01 -0.27 0.77 -0.81 1.18 0.00 0.00 175.17 176.06 1pqn n PRO 36 N -0.32 0.00 -0.20 8.23 -0.04 -1.26 -1.66 135.00 139.74 1pqn n PRO 36 Ca 0.05 0.29 0.08 0.00 -0.04 0.00 0.00 63.50 63.88 1pqn n PRO 36 Cb 0.53 -1.27 0.36 0.00 -0.04 0.00 0.00 33.50 33.08 1pqn n PRO 36 CO 0.00 0.00 0.00 1.15 -0.04 0.00 0.00 175.50 176.61 1pqn h THR 37 N 0.00 0.98 -0.09 0.52 2.02 -1.83 0.31 112.91 114.83 1pqn h THR 37 Ca 0.00 -0.26 0.02 0.00 0.77 0.00 0.00 66.41 66.95 1pqn h THR 37 Cb 0.00 0.17 -0.00 0.00 -1.74 0.00 0.00 68.15 66.58 1pqn h THR 37 CO 0.00 0.14 0.07 0.00 0.37 0.00 0.00 175.52 176.10 1pqn h MET 39 N 0.00 -0.28 -0.88 0.00 -1.53 0.01 0.38 114.93 112.63 1pqn h MET 39 Ca 0.04 0.02 0.02 0.00 -3.44 0.00 0.00 59.70 56.34 1pqn h MET 39 Cb 0.19 0.06 -0.05 0.00 -0.55 0.00 0.00 31.60 31.26 1pqn h MET 39 CO -0.00 0.10 0.58 -0.22 0.14 0.00 0.00 176.91 177.51 1pqn h LYS 40 N -0.79 1.11 0.16 0.39 3.64 -1.44 0.67 116.57 120.32 1pqn h LYS 40 Ca -0.03 -0.07 -0.01 0.00 -1.27 0.00 0.00 60.65 59.28 1pqn h LYS 40 Cb 0.51 -0.25 0.00 0.00 -0.41 0.00 0.00 32.23 32.08 1pqn h LYS 40 CO 0.05 0.73 -0.08 1.98 -2.27 0.00 0.00 179.45 179.87 1pqn h MET 41 N 1.14 -0.21 -0.78 1.90 4.05 -1.33 -2.85 114.93 116.85 1pqn h MET 41 Ca 0.34 0.01 0.04 0.00 -0.28 0.00 0.00 59.70 59.81 1pqn h MET 41 Cb -0.05 0.05 -0.05 0.00 -0.80 0.00 0.00 31.60 30.74 1pqn h MET 41 CO -0.09 0.20 0.49 0.22 0.23 0.00 0.00 176.91 177.96 1pqn h ASP 42 N -0.91 0.79 -0.88 1.39 3.58 -0.11 0.41 116.42 120.69 1pqn h ASP 42 Ca -0.02 0.00 0.01 0.00 0.42 0.00 0.00 57.03 57.44 1pqn h ASP 42 Cb 0.50 -0.16 -0.04 0.00 1.72 0.00 0.00 39.33 41.35 1pqn h ASP 42 CO 0.04 0.53 0.58 1.05 -2.88 0.00 0.00 179.24 178.55 1pqn h GLU 43 N 0.93 1.16 0.13 0.28 4.11 0.26 -2.49 114.58 118.95 1pqn h GLU 43 Ca 0.32 -0.08 -0.28 0.00 0.07 0.00 0.00 59.36 59.39 1pqn h GLU 43 Cb 0.06 -0.26 0.02 0.00 0.50 0.00 0.00 28.75 29.07 1pqn h GLU 43 CO -0.13 0.78 -1.23 0.28 0.07 0.00 0.00 179.01 178.77 1pqn h VAL 44 N 1.20 1.40 -0.67 -1.06 2.07 -1.13 -3.32 116.25 114.73 1pqn h VAL 44 Ca 0.32 -2.77 0.15 0.00 0.82 0.00 0.00 66.70 65.22 1pqn h VAL 44 Cb -0.13 2.82 -0.12 0.00 -1.52 0.00 0.00 31.29 32.35 1pqn h VAL 44 CO -0.07 0.82 -0.02 -0.07 0.02 0.00 0.00 177.57 178.26 1pqn h LEU 45 N 0.15 -0.34 -0.94 2.57 3.38 0.24 0.19 115.31 120.57 1pqn h LEU 45 Ca -0.16 0.17 0.15 0.00 0.09 0.00 0.00 57.88 58.13 1pqn h LEU 45 Cb 1.93 0.31 -0.09 0.00 0.09 0.00 0.00 40.66 42.90 1pqn h LEU 45 CO 0.22 -0.15 0.55 0.22 0.09 0.00 0.00 178.44 179.36 1pqn h TYR 46 N 0.10 0.97 -0.26 1.13 5.03 -1.60 0.54 116.97 122.89 1pqn h TYR 46 Ca 0.36 0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.70 1pqn h TYR 46 Cb 0.59 -0.29 0.00 0.00 1.55 0.00 0.00 36.73 38.58 1pqn h TYR 46 CO -0.41 0.30 0.00 0.43 -1.32 0.00 0.00 178.16 177.16 1pqn n SER 47 N -4.75 1.87 -2.72 -2.11 7.64 0.45 -4.32 113.62 109.68 1pqn n SER 47 Ca 0.19 -1.84 -0.08 0.00 1.01 0.00 0.00 58.87 58.15 1pqn n SER 47 Cb 0.43 -0.17 0.10 0.00 -1.01 0.00 0.00 64.21 63.56 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 0.48 0.00 0.00 0.44 0.13 0.12 -4.98 119.36 115.55 1pqn n ILE 48 Ca 0.15 -1.44 0.00 0.00 -1.10 0.00 0.00 62.75 60.36 1pqn n ILE 48 Cb 0.33 1.33 0.00 0.00 -0.84 0.00 0.00 39.64 40.46 1pqn n ILE 48 CO 0.00 0.00 0.00 0.00 2.80 0.00 0.00 176.55 179.35 1pqn n ALA 49 N 0.09 0.10 -0.13 1.51 0.00 0.15 -4.63 120.51 117.59 1pqn n ALA 49 Ca 0.02 0.00 0.28 0.00 0.00 0.00 0.00 53.44 53.74 1pqn n ALA 49 Cb 0.74 0.00 0.70 0.00 0.00 0.00 0.00 19.45 20.89 1pqn n ALA 49 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 1pqn h GLU 50 N 0.00 0.00 0.01 0.00 4.81 -1.76 1.03 114.58 118.68 1pqn h GLU 50 Ca 0.00 0.00 -0.20 0.00 -0.13 0.00 0.00 59.36 59.03 1pqn h GLU 50 Cb 0.00 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.36 1pqn h GLU 50 CO 0.00 0.00 -0.92 1.57 -0.73 0.00 0.00 179.01 178.93 1pqn h LYS 51 N 0.00 0.08 0.00 1.92 2.10 -1.92 -3.29 116.57 115.46 1pqn h LYS 51 Ca 0.40 -0.11 0.00 0.00 -2.00 0.00 0.00 60.65 58.94 1pqn h LYS 51 Cb 1.86 0.03 0.00 0.00 -0.90 0.00 0.00 32.23 33.22 1pqn h LYS 51 CO -0.00 0.94 -1.63 1.33 -2.00 0.00 0.00 179.45 178.09 1pqn n VAL 52 N -3.53 0.15 -0.26 0.07 0.24 0.20 -4.32 118.33 110.89 1pqn n VAL 52 Ca -0.02 -0.46 0.33 0.00 -2.04 0.00 0.00 64.34 62.15 1pqn n VAL 52 Cb 0.86 0.00 0.70 0.00 -1.47 0.00 0.00 33.84 33.93 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 0.00 0.00 -0.31 7.34 5.09 0.69 0.70 116.57 130.09 1pqn h LYS 53 Ca 0.00 0.00 -0.10 0.00 0.09 0.00 0.00 60.65 60.64 1pqn h LYS 53 Cb 0.94 0.00 -0.01 0.00 0.10 0.00 0.00 32.23 33.26 1pqn h LYS 53 CO 0.00 0.00 -0.22 -0.91 -2.09 0.00 0.00 179.45 176.23 1pqn h ASN 54 N 0.00 0.58 0.07 7.07 4.21 -1.77 -3.28 115.58 122.46 1pqn h ASN 54 Ca 0.51 -0.19 -0.37 0.00 1.21 0.00 0.00 56.30 57.46 1pqn h ASN 54 Cb 2.30 -0.16 -0.06 0.00 -1.12 0.00 0.00 38.32 39.29 1pqn h ASN 54 CO -0.01 0.80 -2.29 0.49 -1.29 0.00 0.00 177.43 175.13 1pqn n PHE 55 N -4.13 0.34 -4.39 1.19 3.72 0.20 -4.80 117.46 109.59 1pqn n PHE 55 Ca 0.00 0.09 -0.24 0.00 -0.05 0.00 0.00 57.45 57.24 1pqn n PHE 55 Cb 0.40 -1.05 -0.09 0.00 -0.94 0.00 0.00 39.48 37.80 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 -2.53 2.90 -0.16 4.37 0.00 0.14 -1.64 121.76 124.84 1pqn s ALA 56 Ca -0.24 -1.74 0.00 0.00 0.00 0.00 0.00 51.96 49.98 1pqn s ALA 56 Cb 0.08 -0.50 0.03 0.00 0.00 0.00 0.00 23.12 22.74 1pqn s ALA 56 CO 0.71 0.31 -0.10 0.54 0.00 0.00 0.00 175.76 177.22 1pqn s VAL 57 N -2.29 1.38 0.30 0.00 0.11 -1.07 -3.83 120.40 115.00 1pqn s VAL 57 Ca 0.29 -0.68 0.07 0.00 -2.93 0.00 0.00 61.98 58.73 1pqn s VAL 57 Cb -0.06 -1.42 -0.02 0.00 -1.53 0.00 0.00 36.38 33.35 1pqn s VAL 57 CO 0.16 0.28 0.35 -0.63 -3.33 0.00 0.00 175.10 171.93 1pqn s ILE 58 N 1.54 4.25 0.21 7.04 1.01 -1.26 0.23 121.20 134.23 1pqn s ILE 58 Ca 0.02 -1.17 -0.22 0.00 0.00 0.00 0.00 60.65 59.28 1pqn s ILE 58 Cb -0.14 -3.44 0.05 0.00 0.01 0.00 0.00 42.46 38.93 1pqn s ILE 58 CO -0.09 -0.23 0.66 -0.31 0.00 0.00 0.00 174.94 174.97 1pqn s TYR 59 N -2.16 -0.38 -0.46 3.97 2.02 -0.64 -4.57 117.35 115.14 1pqn s TYR 59 Ca 0.39 0.05 0.04 0.00 -0.37 0.00 0.00 57.07 57.18 1pqn s TYR 59 Cb -0.08 0.63 0.12 0.00 -0.40 0.00 0.00 41.96 42.23 1pqn s TYR 59 CO 0.28 -1.02 0.19 -0.51 -1.57 0.00 0.00 175.55 172.92 1pqn s LEU 60 N -2.83 4.25 0.56 -1.29 2.01 -0.95 -1.00 118.68 119.43 1pqn s LEU 60 Ca 0.06 -2.70 -0.15 0.00 0.01 0.00 0.00 54.13 51.34 1pqn s LEU 60 Cb -0.03 -1.57 -0.05 0.00 0.01 0.00 0.00 46.19 44.55 1pqn s LEU 60 CO -0.04 -0.28 1.02 -0.69 1.01 0.00 0.00 176.35 177.37 1pqn s VAL 61 N 0.15 4.27 -0.17 -1.59 1.01 0.13 -2.59 120.40 121.62 1pqn s VAL 61 Ca 0.15 1.02 -0.06 0.00 0.00 0.00 0.00 61.98 63.10 1pqn s VAL 61 Cb -0.24 -3.60 -0.03 0.00 0.00 0.00 0.00 36.38 32.51 1pqn s VAL 61 CO -0.03 -0.68 0.01 -1.81 0.00 0.00 0.00 175.10 172.59 1pqn s ASP 62 N -3.13 5.21 0.13 3.32 1.01 -1.26 0.22 116.67 122.17 1pqn s ASP 62 Ca 0.60 -0.03 0.16 0.00 0.71 0.00 0.00 52.55 53.99 1pqn s ASP 62 Cb -0.12 -1.87 -0.08 0.00 1.01 0.00 0.00 42.92 41.86 1pqn s ASP 62 CO 0.37 0.17 1.04 0.40 0.21 0.00 0.00 175.17 177.36 1pqn h ILE 63 N 5.02 0.67 0.17 0.77 2.04 -1.84 -2.83 117.51 121.50 1pqn h ILE 63 Ca -0.34 -2.13 -0.36 0.00 1.00 0.00 0.00 64.86 63.03 1pqn h ILE 63 Cb 1.18 2.19 0.00 0.00 -0.74 0.00 0.00 36.82 39.45 1pqn h ILE 63 CO 0.66 0.38 -1.83 0.74 0.00 0.00 0.00 178.15 178.11 1pqn h THR 64 N 0.00 0.84 -0.27 -0.27 2.02 -1.94 -3.37 112.91 109.92 1pqn h THR 64 Ca -0.11 -2.46 -0.18 0.00 0.77 0.00 0.00 66.41 64.43 1pqn h THR 64 Cb 1.53 2.69 0.00 0.00 -1.74 0.00 0.00 68.15 70.63 1pqn h THR 64 CO 0.06 0.87 -0.55 -0.08 0.37 0.00 0.00 175.52 176.19 1pqn h GLU 65 N 0.10 0.85 -6.05 6.66 4.81 -1.94 -3.44 114.58 115.57 1pqn h GLU 65 Ca -0.37 -0.55 -0.58 0.00 -0.13 0.00 0.00 59.36 57.73 1pqn h GLU 65 Cb 2.08 0.07 -0.05 0.00 0.63 0.00 0.00 28.75 31.48 1pqn h GLU 65 CO 0.15 1.18 -0.06 0.08 -0.73 0.00 0.00 179.01 179.63 1pqn s VAL 66 N -4.09 4.93 -0.35 0.32 1.01 -1.07 -5.02 120.40 116.13 1pqn s VAL 66 Ca -0.11 1.14 -0.29 0.00 0.00 0.00 0.00 61.98 62.73 1pqn s VAL 66 Cb 0.10 -3.88 -0.01 0.00 0.00 0.00 0.00 36.38 32.59 1pqn s VAL 66 CO 0.89 0.46 1.67 -2.16 0.00 0.00 0.00 175.10 175.95 1pqn s PRO 67 N -0.39 3.44 0.33 2.72 0.04 -1.26 -4.70 135.00 135.17 1pqn s PRO 67 Ca 0.29 1.30 -0.02 0.00 0.04 0.00 0.00 61.00 62.61 1pqn s PRO 67 Cb -0.18 -4.14 0.07 0.00 0.04 0.00 0.00 34.50 30.29 1pqn s PRO 67 CO 0.16 -1.73 0.45 -3.47 0.04 0.00 0.00 177.00 172.45 1pqn n ASP 68 N 9.72 0.45 -0.01 6.66 -0.08 -1.26 -4.97 116.55 127.05 1pqn n ASP 68 Ca 0.21 -1.42 0.03 0.00 -1.51 0.00 0.00 54.79 52.10 1pqn n ASP 68 Cb 0.47 -0.30 0.39 0.00 2.34 0.00 0.00 41.12 44.02 1pqn n ASP 68 CO 0.00 0.00 0.00 0.15 0.12 0.00 0.00 177.20 177.47 1pqn h PHE 69 N -0.66 0.54 0.00 -0.67 3.04 -1.98 -3.45 116.94 113.76 1pqn h PHE 69 Ca -0.15 0.00 0.00 0.00 3.98 0.00 0.00 57.97 61.80 1pqn h PHE 69 Cb 0.51 -0.18 0.00 0.00 2.56 0.00 0.00 35.95 38.84 1pqn h PHE 69 CO 0.00 0.37 0.00 0.09 -2.02 0.00 0.00 178.31 176.75 1pqn n ASN 70 N -4.44 0.00 0.00 0.41 4.13 -1.26 -4.83 115.26 109.27 1pqn n ASN 70 Ca 0.03 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.29 1pqn n ASN 70 Cb 0.09 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.33 1pqn n ASN 70 CO 0.00 0.00 0.00 0.29 0.28 0.00 0.00 177.26 177.83 1pqn n LYS 71 N 0.00 0.00 0.01 3.52 5.02 -1.26 -2.21 118.16 123.24 1pqn n LYS 71 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 1pqn n LYS 71 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 1pqn n LYS 71 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 1pqn n MET 72 N 0.00 0.00 -1.19 1.97 2.81 -1.26 -4.98 117.12 114.47 1pqn n MET 72 Ca 0.00 0.00 -0.01 0.00 -1.81 0.00 0.00 57.70 55.88 1pqn n MET 72 Cb 0.00 -0.12 -0.02 0.00 -0.71 0.00 0.00 33.22 32.37 1pqn n MET 72 CO 0.00 0.00 0.00 0.98 1.51 0.00 0.00 175.97 178.46 1pqn n TYR 73 N -2.75 0.00 -0.29 2.03 9.36 -1.19 -4.93 117.16 119.39 1pqn n TYR 73 Ca 0.00 -0.45 0.29 0.00 3.32 0.00 0.00 57.90 61.06 1pqn n TYR 73 Cb 0.00 0.15 0.66 0.00 -0.63 0.00 0.00 39.34 39.52 1pqn n TYR 73 CO 0.00 0.00 0.00 1.49 0.22 0.00 0.00 176.86 178.57 1pqn h GLU 74 N 0.48 0.14 -4.00 2.98 4.81 -1.82 -3.17 114.58 113.99 1pqn h GLU 74 Ca -0.35 -0.01 -0.52 0.00 -0.13 0.00 0.00 59.36 58.35 1pqn h GLU 74 Cb 1.63 -0.03 0.03 0.00 0.63 0.00 0.00 28.75 31.01 1pqn h GLU 74 CO -0.08 0.10 2.42 1.47 -0.73 0.00 0.00 179.01 182.19 1pqn n LEU 75 N -4.36 4.42 -1.02 1.64 -0.00 -1.26 -3.51 117.00 112.90 1pqn n LEU 75 Ca 0.24 -2.87 -0.05 0.00 -0.00 0.00 0.00 56.01 53.33 1pqn n LEU 75 Cb 1.05 -1.10 -0.04 0.00 -0.00 0.00 0.00 43.42 43.33 1pqn n LEU 75 CO 0.35 0.07 0.30 0.00 -0.00 0.00 0.00 177.39 178.10 1pqn n TYR 76 N 5.97 -0.14 -3.36 1.47 9.36 -1.20 -5.12 117.16 124.14 1pqn n TYR 76 Ca 0.46 -0.47 -0.33 0.00 3.32 0.00 0.00 57.90 60.88 1pqn n TYR 76 Cb 0.28 0.52 -0.06 0.00 -0.63 0.00 0.00 39.34 39.45 1pqn n TYR 76 CO 0.00 0.00 0.00 0.16 0.22 0.00 0.00 176.86 177.24 1pqn s ASP 77 N -0.79 6.73 0.05 2.98 1.47 -1.23 -5.01 116.67 120.87 1pqn s ASP 77 Ca 0.01 1.02 -0.18 0.00 1.18 0.00 0.00 52.55 54.58 1pqn s ASP 77 Cb 0.03 -2.27 -0.15 0.00 -0.34 0.00 0.00 42.92 40.19 1pqn s ASP 77 CO -0.01 -0.01 1.30 1.55 0.68 0.00 0.00 175.17 178.68 1pqn h PRO 78 N 2.93 0.50 -1.29 2.11 0.13 -1.96 -3.49 132.00 130.93 1pqn h PRO 78 Ca -0.48 -0.33 0.31 0.00 -0.87 0.00 0.00 66.00 64.64 1pqn h PRO 78 Cb 1.18 0.04 -0.17 0.00 0.13 0.00 0.00 31.00 32.18 1pqn h PRO 78 CO 0.67 0.94 0.89 0.00 -0.23 0.00 0.00 178.00 180.27 1pqn s THR 80 N -2.27 -0.43 -0.03 0.00 2.01 -0.89 -4.04 115.64 109.98 1pqn s THR 80 Ca 0.12 0.04 0.03 0.00 0.31 0.00 0.00 61.69 62.19 1pqn s THR 80 Cb 0.02 -0.88 0.00 0.00 0.01 0.00 0.00 72.50 71.65 1pqn s THR 80 CO -0.04 0.02 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.10 1pqn s VAL 81 N 2.17 0.96 0.27 3.82 1.01 -0.13 0.23 120.40 128.72 1pqn s VAL 81 Ca -0.07 -0.46 -0.12 0.00 0.00 0.00 0.00 61.98 61.33 1pqn s VAL 81 Cb -0.09 -0.85 0.00 0.00 0.00 0.00 0.00 36.38 35.45 1pqn s VAL 81 CO -0.17 0.29 0.51 0.00 0.00 0.00 0.00 175.10 175.73 1pqn s MET 82 N 0.16 1.66 0.51 2.72 0.23 -0.70 -4.74 119.30 119.14 1pqn s MET 82 Ca -0.03 -1.32 0.05 0.00 -1.03 0.00 0.00 55.69 53.36 1pqn s MET 82 Cb -0.09 0.49 0.01 0.00 -1.53 0.00 0.00 34.83 33.70 1pqn s MET 82 CO 0.01 -0.70 0.29 -0.06 -2.03 0.00 0.00 175.02 172.53 1pqn s PHE 83 N -3.77 1.86 -0.16 3.16 0.40 -1.07 -1.13 117.98 117.28 1pqn s PHE 83 Ca 0.22 -0.81 -0.10 0.00 -0.60 0.00 0.00 56.93 55.65 1pqn s PHE 83 Cb -0.01 -1.88 0.05 0.00 0.51 0.00 0.00 43.02 41.69 1pqn s PHE 83 CO 0.11 -0.23 0.39 -0.06 0.70 0.00 0.00 175.22 176.13 1pqn s PHE 84 N -2.75 -0.54 -0.02 0.36 0.40 0.14 -2.63 117.98 112.93 1pqn s PHE 84 Ca 0.30 1.18 -0.12 0.00 -0.60 0.00 0.00 56.93 57.70 1pqn s PHE 84 Cb -0.01 0.22 0.02 0.00 0.51 0.00 0.00 43.02 43.76 1pqn s PHE 84 CO 0.18 -0.30 0.26 0.12 0.70 0.00 0.00 175.22 176.18 1pqn s PHE 85 N 1.11 -0.14 -1.12 0.36 5.36 -1.25 -1.39 117.98 120.90 1pqn s PHE 85 Ca -0.07 0.23 -0.00 0.00 -0.96 0.00 0.00 56.93 56.13 1pqn s PHE 85 Cb -0.07 0.06 0.00 0.00 -0.34 0.00 0.00 43.02 42.67 1pqn s PHE 85 CO -0.09 -0.32 0.02 -2.13 -1.46 0.00 0.00 175.22 171.23 1pqn n ARG 86 N 1.59 -2.24 -2.49 10.12 0.00 -1.26 -0.06 116.66 122.32 1pqn n ARG 86 Ca -0.20 0.63 -0.21 0.00 -0.00 0.00 0.00 57.85 58.07 1pqn n ARG 86 Cb 0.56 -5.24 -0.00 0.00 0.00 0.00 0.00 32.46 27.78 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 -1.84 -5.85 -1.85 6.15 5.15 -1.26 -4.97 115.26 110.78 1pqn n ASN 87 Ca -0.15 -0.06 0.00 0.00 -0.60 0.00 0.00 54.58 53.77 1pqn n ASN 87 Cb 0.62 -4.83 0.00 0.00 -0.53 0.00 0.00 39.78 35.03 1pqn n ASN 87 CO 0.00 0.00 0.00 1.17 1.40 0.00 0.00 177.26 179.83 1pqn n LYS 88 N -3.13 1.98 -3.60 1.20 3.00 0.91 -5.00 118.16 113.52 1pqn n LYS 88 Ca -0.22 0.00 -0.39 0.00 -0.00 0.00 0.00 58.31 57.70 1pqn n LYS 88 Cb 0.67 0.00 -0.11 0.00 0.00 0.00 0.00 35.03 35.59 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 -0.96 3.20 -0.13 5.64 2.46 -1.26 -3.80 115.29 120.43 1pqn s HIS 89 Ca 0.00 -0.43 -0.04 0.00 0.47 0.00 0.00 55.06 55.06 1pqn s HIS 89 Cb 0.00 -2.40 -0.03 0.00 -0.13 0.00 0.00 32.58 30.01 1pqn s HIS 89 CO 0.00 -0.42 0.00 0.42 -2.47 0.00 0.00 174.74 172.27 1pqn s ILE 90 N 1.66 4.26 -0.08 0.89 -1.09 -1.08 -4.94 121.20 120.81 1pqn s ILE 90 Ca 0.05 -0.24 -0.05 0.00 -2.23 0.00 0.00 60.65 58.18 1pqn s ILE 90 Cb -0.17 -2.85 -0.04 0.00 -1.58 0.00 0.00 42.46 37.82 1pqn s ILE 90 CO 0.08 0.53 0.12 -0.04 -1.23 0.00 0.00 174.94 174.40 1pqn s MET 91 N -0.11 3.32 0.13 2.79 -1.94 -1.26 -2.59 119.30 119.64 1pqn s MET 91 Ca 0.04 -0.24 0.02 0.00 -1.71 0.00 0.00 55.69 53.79 1pqn s MET 91 Cb -0.13 -3.07 -0.01 0.00 2.01 0.00 0.00 34.83 33.63 1pqn s MET 91 CO 0.02 0.74 0.14 0.44 -0.01 0.00 0.00 175.02 176.34 1pqn n ILE 92 N 1.76 0.00 -3.62 2.53 -5.35 -1.26 -4.87 119.36 108.55 1pqn n ILE 92 Ca -0.18 -0.85 -0.18 0.00 -0.27 0.00 0.00 62.75 61.28 1pqn n ILE 92 Cb 0.54 0.45 -0.15 0.00 -1.74 0.00 0.00 39.64 38.74 1pqn n ILE 92 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 1pqn s ASP 93 N -1.87 1.01 -0.02 7.28 -1.08 -1.26 -4.67 116.67 116.06 1pqn s ASP 93 Ca 0.14 0.13 -0.24 0.00 -0.52 0.00 0.00 52.55 52.07 1pqn s ASP 93 Cb 0.00 0.29 -0.17 0.00 -1.46 0.00 0.00 42.92 41.59 1pqn s ASP 93 CO 0.10 -0.27 1.12 -0.07 0.52 0.00 0.00 175.17 176.56 1pqn h LEU 94 N 8.35 -0.24 0.00 -1.34 3.38 -1.82 -3.41 115.31 120.23 1pqn h LEU 94 Ca -0.14 -0.27 -0.09 0.00 0.09 0.00 0.00 57.88 57.46 1pqn h LEU 94 Cb 1.13 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.92 1pqn h LEU 94 CO 0.19 0.20 -1.34 0.61 0.09 0.00 0.00 178.44 178.19 1pqn n GLY 95 N 0.06 -0.24 1.74 0.83 0.00 -1.25 -4.65 105.19 101.68 1pqn n GLY 95 Ca -0.09 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.18 -8.97 0.00 2.61 -1.04 -1.26 -4.96 114.28 98.47 1pqn n THR 96 Ca -0.08 2.67 0.00 0.00 -2.04 0.00 0.00 64.05 64.60 1pqn n THR 96 Cb 0.66 -4.21 0.00 0.00 -1.82 0.00 0.00 70.33 64.96 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 1.08 -0.15 0.80 3.41 0.00 -1.26 -5.06 105.19 104.01 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 0.70 0.00 0.00 0.00 173.32 174.02 1pqn n ASN 98 N -2.20 0.00 0.00 1.61 3.02 -1.26 -5.06 115.26 111.37 1pqn n ASN 98 Ca 0.00 0.00 -0.00 0.00 -0.03 0.00 0.00 54.58 54.55 1pqn n ASN 98 Cb 0.00 -0.04 -0.00 0.00 -0.61 0.00 0.00 39.78 39.13 1pqn n ASN 98 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1pqn n ASN 99 N -2.31 0.08 -0.94 6.41 5.15 -1.26 -5.01 115.26 117.39 1pqn n ASN 99 Ca 0.00 0.01 -0.06 0.00 -0.60 0.00 0.00 54.58 53.93 1pqn n ASN 99 Cb 0.00 -0.06 -0.06 0.00 -0.53 0.00 0.00 39.78 39.13 1pqn n ASN 99 CO 0.00 0.00 0.00 -0.46 1.40 0.00 0.00 177.26 178.20 1pqn n ASN 100 N -2.57 -0.87 -4.53 1.20 6.94 -1.26 -5.02 115.26 109.14 1pqn n ASN 100 Ca -0.00 -1.85 -0.24 0.00 -0.02 0.00 0.00 54.58 52.46 1pqn n ASN 100 Cb 0.00 0.26 -0.12 0.00 -2.36 0.00 0.00 39.78 37.56 1pqn n ASN 100 CO 0.00 0.00 0.00 1.17 -1.03 0.00 0.00 177.26 177.40 1pqn n LYS 101 N 0.00 0.39 -0.97 -3.83 4.81 -1.26 -4.75 118.16 112.56 1pqn n LYS 101 Ca -0.24 -0.31 -0.19 0.00 -0.87 0.00 0.00 58.31 56.69 1pqn n LYS 101 Cb 0.67 -2.50 0.04 0.00 0.02 0.00 0.00 35.03 33.25 1pqn n LYS 101 CO 0.00 0.00 0.00 0.44 1.17 0.00 0.00 177.40 179.01 1pqn n ILE 102 N 7.46 2.88 -0.05 3.15 -5.35 -1.26 -3.92 119.36 122.27 1pqn n ILE 102 Ca 0.54 -1.84 -0.05 0.00 -0.27 0.00 0.00 62.75 61.13 1pqn n ILE 102 Cb 0.30 -1.34 -0.08 0.00 -1.74 0.00 0.00 39.64 36.79 1pqn n ILE 102 CO 0.00 0.00 0.00 0.59 -1.76 0.00 0.00 176.55 175.38 1pqn n ASN 103 N 0.29 2.60 -4.87 7.28 3.02 -1.26 -0.96 115.26 121.36 1pqn n ASN 103 Ca 0.34 -0.01 -0.22 0.00 -0.03 0.00 0.00 54.58 54.66 1pqn n ASN 103 Cb 0.58 0.65 -0.03 0.00 -0.61 0.00 0.00 39.78 40.37 1pqn n ASN 103 CO 0.00 0.00 0.00 0.86 -2.62 0.00 0.00 177.26 175.50 1pqn s TRP 104 N -2.24 2.46 -0.27 3.10 -0.11 -1.25 -4.15 118.94 116.48 1pqn s TRP 104 Ca -0.06 -0.58 -0.26 0.00 1.22 0.00 0.00 56.10 56.42 1pqn s TRP 104 Cb 0.03 -2.10 0.14 0.00 -1.50 0.00 0.00 33.47 30.04 1pqn s TRP 104 CO 0.40 -0.17 1.11 0.00 -4.62 0.00 0.00 176.95 173.66 1pqn s ALA 105 N -2.55 -2.02 -0.27 5.86 0.00 -1.26 -3.92 121.76 117.61 1pqn s ALA 105 Ca 0.45 1.80 0.01 0.00 0.00 0.00 0.00 51.96 54.22 1pqn s ALA 105 Cb -0.02 -1.39 0.06 0.00 0.00 0.00 0.00 23.12 21.76 1pqn s ALA 105 CO 0.26 -0.22 0.98 -0.12 0.00 0.00 0.00 175.76 176.66 1pqn n MET 106 N 1.83 0.18 0.00 0.00 0.00 -1.26 -4.90 117.12 112.97 1pqn n MET 106 Ca -0.11 -0.59 0.00 0.00 0.00 0.00 0.00 57.70 56.99 1pqn n MET 106 Cb 0.56 0.01 0.00 0.00 0.00 0.00 0.00 33.22 33.79 1pqn n MET 106 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 175.97 176.36 1pqn n GLU 107 N -0.46 1.05 0.00 2.12 1.02 -1.26 -5.07 120.64 118.03 1pqn n GLU 107 Ca -0.23 -0.83 0.00 0.00 -0.02 0.00 0.00 57.16 56.08 1pqn n GLU 107 Cb 0.63 -0.73 0.00 0.00 -0.02 0.00 0.00 31.44 31.32 1pqn n GLU 107 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 1pqn n ASP 108 N -0.19 -0.95 0.23 1.62 8.00 -1.26 -1.80 116.55 122.20 1pqn n ASP 108 Ca 0.00 0.00 0.18 0.00 0.71 0.00 0.00 54.79 55.68 1pqn n ASP 108 Cb 0.34 0.00 0.83 0.00 -0.02 0.00 0.00 41.12 42.27 1pqn n ASP 108 CO 0.00 0.00 0.00 0.07 -0.39 0.00 0.00 177.20 176.88 1pqn h LYS 109 N 0.00 0.00 -0.18 -1.24 2.10 -1.95 -2.52 116.57 112.79 1pqn h LYS 109 Ca 0.00 0.00 0.05 0.00 -2.00 0.00 0.00 60.65 58.70 1pqn h LYS 109 Cb 0.00 0.00 -0.07 0.00 -0.90 0.00 0.00 32.23 31.26 1pqn h LYS 109 CO 0.00 0.00 -0.42 0.37 -2.00 0.00 0.00 179.45 177.40 1pqn h GLN 110 N 0.00 -0.44 -0.38 0.07 4.15 -1.79 1.06 115.11 117.78 1pqn h GLN 110 Ca 0.08 0.03 -0.16 0.00 0.77 0.00 0.00 58.65 59.37 1pqn h GLN 110 Cb 0.71 0.10 -0.01 0.00 0.21 0.00 0.00 27.48 28.49 1pqn h GLN 110 CO -0.00 -0.30 -0.38 0.93 -1.93 0.00 0.00 178.83 177.15 1pqn h GLU 111 N -0.46 0.93 0.78 1.69 4.39 -1.20 -2.84 114.58 117.87 1pqn h GLU 111 Ca 0.09 -0.49 -0.04 0.00 0.34 0.00 0.00 59.36 59.26 1pqn h GLU 111 Cb 0.62 0.02 0.01 0.00 -0.10 0.00 0.00 28.75 29.29 1pqn h GLU 111 CO -0.43 1.14 -0.38 0.52 -1.16 0.00 0.00 179.01 178.71 1pqn h MET 112 N 0.76 -1.02 -1.07 2.33 2.86 -1.31 0.38 114.93 117.86 1pqn h MET 112 Ca 0.06 0.07 0.29 0.00 -2.06 0.00 0.00 59.70 58.06 1pqn h MET 112 Cb 0.98 0.23 -0.10 0.00 0.06 0.00 0.00 31.60 32.77 1pqn h MET 112 CO 0.09 -0.68 0.69 0.28 1.06 0.00 0.00 176.91 178.36 1pqn h VAL 113 N -1.06 0.47 0.01 -2.22 2.07 0.11 0.43 116.25 116.06 1pqn h VAL 113 Ca -0.11 -0.12 -0.08 0.00 0.82 0.00 0.00 66.70 67.21 1pqn h VAL 113 Cb 0.81 0.10 0.01 0.00 -1.52 0.00 0.00 31.29 30.69 1pqn h VAL 113 CO 0.18 0.06 -0.32 -0.78 0.02 0.00 0.00 177.57 176.73 1pqn h ASP 114 N 0.34 0.27 -0.16 0.57 1.82 -1.24 -2.77 116.42 115.25 1pqn h ASP 114 Ca 0.62 -0.80 -0.02 0.00 -0.39 0.00 0.00 57.03 56.44 1pqn h ASP 114 Cb 1.65 -0.08 -0.01 0.00 0.68 0.00 0.00 39.33 41.57 1pqn h ASP 114 CO -0.30 1.04 0.02 -0.29 -1.61 0.00 0.00 179.24 178.10 1pqn h ILE 115 N -0.47 1.23 -0.26 2.25 -0.00 0.12 -2.77 117.51 117.62 1pqn h ILE 115 Ca -0.04 -0.73 -0.01 0.00 -0.00 0.00 0.00 64.86 64.07 1pqn h ILE 115 Cb 1.09 1.40 -0.01 0.00 -0.00 0.00 0.00 36.82 39.30 1pqn h ILE 115 CO 0.06 0.22 0.10 0.40 -0.00 0.00 0.00 178.15 178.93 1pqn h ILE 116 N 0.05 1.11 -0.11 2.19 2.04 -0.36 -1.39 117.51 121.04 1pqn h ILE 116 Ca 0.05 -0.33 -0.08 0.00 1.00 0.00 0.00 64.86 65.50 1pqn h ILE 116 Cb 0.31 0.81 -0.01 0.00 -0.74 0.00 0.00 36.82 37.19 1pqn h ILE 116 CO 0.00 0.13 -0.28 -0.08 0.00 0.00 0.00 178.15 177.92 1pqn h GLU 117 N 0.36 0.20 0.00 2.37 4.81 -1.28 0.40 114.58 121.43 1pqn h GLU 117 Ca 0.09 -0.07 -0.10 0.00 -0.13 0.00 0.00 59.36 59.15 1pqn h GLU 117 Cb 0.08 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.43 1pqn h GLU 117 CO -0.01 0.47 -0.62 1.15 -0.73 0.00 0.00 179.01 179.27 1pqn h THR 118 N 0.18 0.67 0.11 0.32 2.02 -1.02 -2.84 112.91 112.35 1pqn h THR 118 Ca 0.03 -2.00 -0.34 0.00 0.77 0.00 0.00 66.41 64.87 1pqn h THR 118 Cb 0.60 2.28 -0.02 0.00 -1.74 0.00 0.00 68.15 69.27 1pqn h THR 118 CO 0.04 0.38 -1.80 0.58 0.37 0.00 0.00 175.52 175.10 1pqn h VAL 119 N 0.00 0.74 -0.18 3.16 2.07 -0.94 -3.19 116.25 117.91 1pqn h VAL 119 Ca -0.03 -2.34 -0.12 0.00 0.82 0.00 0.00 66.70 65.03 1pqn h VAL 119 Cb 1.36 2.51 -0.01 0.00 -1.52 0.00 0.00 31.29 33.63 1pqn h VAL 119 CO 0.05 0.79 -0.42 0.10 0.02 0.00 0.00 177.57 178.11 1pqn h TYR 120 N -0.13 0.50 -0.02 1.57 -0.00 -0.35 0.91 116.97 119.44 1pqn h TYR 120 Ca -0.39 -0.14 -0.16 0.00 -0.00 0.00 0.00 58.73 58.04 1pqn h TYR 120 Cb 1.90 -0.11 -0.02 0.00 -0.00 0.00 0.00 36.73 38.51 1pqn h TYR 120 CO 0.09 0.77 -0.72 -0.09 -0.00 0.00 0.00 178.16 178.21 1pqn h ARG 121 N 0.34 0.11 0.09 0.10 2.43 -1.67 -2.69 114.38 113.10 1pqn h ARG 121 Ca 0.03 -0.10 -0.37 0.00 -0.81 0.00 0.00 59.98 58.73 1pqn h ARG 121 Cb 0.88 0.02 -0.03 0.00 -0.42 0.00 0.00 29.97 30.42 1pqn h ARG 121 CO 0.07 0.78 -2.15 0.41 -1.51 0.00 0.00 179.97 177.58 1pqn n GLY 122 N 0.52 -0.50 0.00 2.80 0.00 -1.13 -4.14 105.19 102.74 1pqn n GLY 122 Ca -0.02 -0.25 0.08 0.00 0.00 0.00 0.00 46.02 45.83 1pqn n GLY 122 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pqn n ALA 123 N -3.08 1.82 -1.43 4.61 0.00 0.31 -3.61 120.51 119.14 1pqn n ALA 123 Ca -0.36 -0.06 -0.26 0.00 0.00 0.00 0.00 53.44 52.75 1pqn n ALA 123 Cb 1.03 -1.28 -0.04 0.00 0.00 0.00 0.00 19.45 19.16 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 -1.46 2.34 0.00 0.00 1.85 -1.01 -4.76 116.66 113.62 1pqn n ARG 124 Ca 0.05 -2.28 0.00 0.00 -1.00 0.00 0.00 57.85 54.62 1pqn n ARG 124 Cb 0.19 -2.09 0.00 0.00 -1.05 0.00 0.00 32.46 29.51 1pqn n ARG 124 CO 0.00 0.00 0.00 0.36 -0.01 0.00 0.00 177.63 177.98 1pqn n LYS 125 N 0.78 0.00 -3.15 2.89 2.85 -1.24 -4.93 118.16 115.36 1pqn n LYS 125 Ca 0.47 0.00 0.06 0.00 -1.05 0.00 0.00 58.31 57.79 1pqn n LYS 125 Cb 0.55 0.00 -0.01 0.00 -0.65 0.00 0.00 35.03 34.92 1pqn n LYS 125 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 177.40 177.55 1pqn s GLY 126 N -1.83 -0.35 0.25 2.58 0.00 -1.26 -4.84 107.32 101.87 1pqn s GLY 126 Ca 0.00 2.86 0.00 0.00 0.00 0.00 0.00 44.72 47.58 1pqn s GLY 126 CO 0.00 4.03 0.00 -2.13 0.00 0.00 0.00 173.10 175.00 1pqn n ARG 127 N 5.36 0.00 0.00 2.90 0.63 -1.26 -5.27 116.66 119.02 1pqn n ARG 127 Ca -0.03 0.00 0.10 0.00 -0.92 0.00 0.00 57.85 56.99 1pqn n ARG 127 Cb 0.56 0.00 0.08 0.00 0.45 0.00 0.00 32.46 33.55 1pqn n ARG 127 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53