#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pqn s TYR 3 N 0.00 -1.77 0.00 1.43 6.14 -1.26 -5.04 117.35 116.86 1pqn s TYR 3 Ca 0.00 1.32 0.00 0.00 0.64 0.00 0.00 57.07 59.03 1pqn s TYR 3 Cb 0.00 0.41 0.00 0.00 0.42 0.00 0.00 41.96 42.79 1pqn s TYR 3 CO 0.00 -1.01 0.00 -1.33 0.64 0.00 0.00 175.55 173.85 1pqn n MET 4 N 5.42 0.00 -1.46 4.97 2.81 -1.26 -5.09 117.12 122.51 1pqn n MET 4 Ca 0.03 0.00 -0.47 0.00 -1.81 0.00 0.00 57.70 55.45 1pqn n MET 4 Cb 0.53 0.00 -0.08 0.00 -0.71 0.00 0.00 33.22 32.96 1pqn n MET 4 CO 0.00 0.00 0.00 1.28 1.51 0.00 0.00 175.97 178.76 1pqn n LEU 5 N -1.89 1.73 -4.72 4.03 7.99 -1.26 -4.89 117.00 117.99 1pqn n LEU 5 Ca 0.00 0.21 -0.42 0.00 -0.01 0.00 0.00 56.01 55.79 1pqn n LEU 5 Cb 0.00 -1.24 -0.03 0.00 -0.11 0.00 0.00 43.42 42.04 1pqn n LEU 5 CO 0.00 -0.89 0.86 -2.16 -1.51 0.00 0.00 177.39 173.69 1pqn s PRO 6 N 7.12 4.48 0.46 3.23 0.04 -1.26 -4.90 135.00 144.17 1pqn s PRO 6 Ca 1.13 1.77 0.04 0.00 0.04 0.00 0.00 61.00 63.98 1pqn s PRO 6 Cb -0.85 -3.32 0.04 0.00 0.04 0.00 0.00 34.50 30.42 1pqn s PRO 6 CO 0.46 -0.16 0.33 -2.39 0.04 0.00 0.00 177.00 175.29 1pqn n HIS 7 N 3.36 -0.67 -3.05 0.56 1.44 -1.26 -2.56 115.22 113.03 1pqn n HIS 7 Ca 0.07 -1.96 -0.11 0.00 -2.01 0.00 0.00 57.72 53.70 1pqn n HIS 7 Cb 0.46 -0.37 0.04 0.00 0.12 0.00 0.00 29.99 30.23 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 0.07 2.39 4.32 0.13 -4.80 117.00 119.12 1pqn n LEU 8 Ca -0.02 -1.41 0.00 0.00 -0.02 0.00 0.00 56.01 54.55 1pqn n LEU 8 Cb 0.53 -0.23 0.00 0.00 -1.62 0.00 0.00 43.42 42.10 1pqn n LEU 8 CO 0.31 -0.61 0.00 1.57 -1.22 0.00 0.00 177.39 177.44 1pqn n HIS 9 N -1.69 -2.81 -4.33 -1.77 -0.00 -1.26 -4.81 115.22 98.55 1pqn n HIS 9 Ca 0.09 0.49 -0.25 0.00 0.46 0.00 0.00 57.72 58.52 1pqn n HIS 9 Cb 0.34 1.50 -0.08 0.00 -0.12 0.00 0.00 29.99 31.62 1pqn n HIS 9 CO 0.00 0.00 0.00 1.21 0.46 0.00 0.00 176.34 178.01 1pqn s ASN 10 N -1.38 4.19 0.56 0.26 3.84 -1.26 -4.77 114.94 116.39 1pqn s ASN 10 Ca 0.00 -0.99 0.25 0.00 0.21 0.00 0.00 52.86 52.33 1pqn s ASN 10 Cb 0.00 -0.54 1.59 0.00 -0.55 0.00 0.00 41.25 41.75 1pqn s ASN 10 CO 0.00 -0.25 2.17 1.23 -2.79 0.00 0.00 177.10 177.46 1pqn h GLY 11 N 1.80 0.00 0.90 1.21 0.00 -2.01 -1.23 103.07 103.74 1pqn h GLY 11 Ca -0.43 0.00 0.02 0.00 0.00 0.00 0.00 47.33 46.92 1pqn h GLY 11 CO 0.67 0.00 0.27 -0.25 0.00 0.00 0.00 176.54 177.23 1pqn h TRP 12 N 0.00 0.51 0.03 5.60 7.01 -1.99 0.20 115.95 127.32 1pqn h TRP 12 Ca 0.04 0.02 -0.24 0.00 2.11 0.00 0.00 58.89 60.82 1pqn h TRP 12 Cb 0.18 -0.16 -0.02 0.00 -2.10 0.00 0.00 29.16 27.05 1pqn h TRP 12 CO 0.00 0.30 -1.16 1.96 -2.79 0.00 0.00 178.44 176.75 1pqn h GLN 13 N 0.55 0.07 0.61 2.65 4.20 -1.81 -2.83 115.11 118.54 1pqn h GLN 13 Ca 0.18 -0.12 -0.03 0.00 0.06 0.00 0.00 58.65 58.74 1pqn h GLN 13 Cb 0.01 0.04 0.01 0.00 0.30 0.00 0.00 27.48 27.84 1pqn h GLN 13 CO -0.08 1.00 -0.29 0.28 -0.67 0.00 0.00 178.83 179.07 1pqn h VAL 14 N 0.02 0.16 -0.90 -0.54 2.07 -0.94 0.38 116.25 116.50 1pqn h VAL 14 Ca -0.08 -0.37 -0.00 0.00 0.82 0.00 0.00 66.70 67.07 1pqn h VAL 14 Cb 1.85 0.23 -0.04 0.00 -1.52 0.00 0.00 31.29 31.80 1pqn h VAL 14 CO 0.14 0.02 0.56 -0.78 0.02 0.00 0.00 177.57 177.54 1pqn h ASP 15 N -1.13 1.07 0.11 0.57 3.58 -0.76 -2.24 116.42 117.61 1pqn h ASP 15 Ca -0.08 -0.06 -0.13 0.00 0.42 0.00 0.00 57.03 57.18 1pqn h ASP 15 Cb 0.66 -0.27 -0.01 0.00 1.72 0.00 0.00 39.33 41.44 1pqn h ASP 15 CO 0.14 0.81 -0.46 1.56 -2.88 0.00 0.00 179.24 178.40 1pqn h GLN 16 N 1.23 0.42 -0.82 0.28 4.20 -1.53 -3.03 115.11 115.87 1pqn h GLN 16 Ca 0.33 -0.23 0.01 0.00 0.06 0.00 0.00 58.65 58.82 1pqn h GLN 16 Cb -0.08 0.01 -0.04 0.00 0.30 0.00 0.00 27.48 27.67 1pqn h GLN 16 CO -0.06 0.80 0.54 0.00 -0.67 0.00 0.00 178.83 179.44 1pqn h ALA 17 N 1.17 1.43 -0.43 3.87 0.00 0.37 -0.54 119.26 125.12 1pqn h ALA 17 Ca 0.02 -0.05 0.01 0.00 0.00 0.00 0.00 54.91 54.88 1pqn h ALA 17 Cb 0.94 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 18.38 1pqn h ALA 17 CO 0.08 0.52 0.28 0.82 0.00 0.00 0.00 179.25 180.95 1pqn h ILE 18 N 1.09 1.10 -0.21 0.00 2.04 -1.36 -1.70 117.51 118.49 1pqn h ILE 18 Ca 0.30 -0.20 0.00 0.00 1.00 0.00 0.00 64.86 65.97 1pqn h ILE 18 Cb -0.10 0.48 0.00 0.00 -0.74 0.00 0.00 36.82 36.45 1pqn h ILE 18 CO -0.07 0.10 0.00 0.18 0.00 0.00 0.00 178.15 178.36 1pqn n LEU 19 N -4.80 1.42 -1.10 1.44 7.99 -0.95 -3.89 117.00 117.12 1pqn n LEU 19 Ca 0.01 -0.65 0.04 0.00 -0.01 0.00 0.00 56.01 55.40 1pqn n LEU 19 Cb 0.03 -0.14 0.20 0.00 -0.11 0.00 0.00 43.42 43.40 1pqn n LEU 19 CO 0.34 0.33 0.59 -0.24 -1.51 0.00 0.00 177.39 176.90 1pqn n SER 20 N 0.21 3.11 -4.27 -1.43 2.88 -0.25 -4.75 113.62 109.11 1pqn n SER 20 Ca 0.13 -2.37 -0.39 0.00 -1.33 0.00 0.00 58.87 54.91 1pqn n SER 20 Cb 0.26 -0.52 -0.03 0.00 -0.75 0.00 0.00 64.21 63.17 1pqn n SER 20 CO 0.00 0.00 0.00 -1.84 -1.23 0.00 0.00 175.04 171.97 1pqn n GLU 21 N 0.39 2.44 -1.18 -1.46 0.28 -1.25 -4.68 120.64 115.18 1pqn n GLU 21 Ca 0.14 -2.71 -0.22 0.00 -0.16 0.00 0.00 57.16 54.21 1pqn n GLU 21 Cb 0.64 -3.44 0.17 0.00 1.43 0.00 0.00 31.44 30.25 1pqn n GLU 21 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1pqn n GLU 22 N 7.72 2.24 0.04 3.44 -0.58 -1.26 -4.47 120.64 127.77 1pqn n GLU 22 Ca 0.49 -3.09 0.00 0.00 -0.42 0.00 0.00 57.16 54.14 1pqn n GLU 22 Cb 0.44 -2.13 0.00 0.00 -0.57 0.00 0.00 31.44 29.18 1pqn n GLU 22 CO 0.00 0.00 0.00 -0.25 -0.48 0.00 0.00 177.13 176.40 1pqn n ASP 23 N -1.12 0.04 0.00 1.62 8.00 -1.26 -5.08 116.55 118.76 1pqn n ASP 23 Ca 0.56 0.13 0.00 0.00 0.71 0.00 0.00 54.79 56.18 1pqn n ASP 23 Cb 1.46 0.07 0.00 0.00 -0.02 0.00 0.00 41.12 42.63 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 -2.89 0.00 -3.22 -1.24 0.63 0.16 -4.70 116.66 105.39 1pqn n ARG 24 Ca 0.00 0.00 -0.16 0.00 -0.92 0.00 0.00 57.85 56.77 1pqn n ARG 24 Cb 0.09 0.00 -0.03 0.00 0.45 0.00 0.00 32.46 32.97 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 0.00 0.00 -3.67 5.15 0.24 -1.07 -4.85 118.33 114.13 1pqn n VAL 25 Ca 0.00 -1.17 -0.15 0.00 -2.04 0.00 0.00 64.34 60.98 1pqn n VAL 25 Cb 0.00 0.16 -0.08 0.00 -1.47 0.00 0.00 33.84 32.45 1pqn n VAL 25 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 1pqn s VAL 26 N -1.82 0.02 0.08 3.34 1.01 -0.89 -2.29 120.40 119.85 1pqn s VAL 26 Ca 0.02 -0.19 0.07 0.00 0.00 0.00 0.00 61.98 61.88 1pqn s VAL 26 Cb -0.00 -0.76 -0.03 0.00 0.00 0.00 0.00 36.38 35.58 1pqn s VAL 26 CO 0.01 -0.10 -0.18 -0.69 0.00 0.00 0.00 175.10 174.14 1pqn s VAL 27 N -0.82 1.47 -0.05 2.92 1.01 -1.07 0.23 120.40 124.10 1pqn s VAL 27 Ca -0.09 -1.39 -0.03 0.00 0.00 0.00 0.00 61.98 60.47 1pqn s VAL 27 Cb -0.03 -1.35 0.02 0.00 0.00 0.00 0.00 36.38 35.02 1pqn s VAL 27 CO 0.05 -0.08 0.12 -0.63 0.00 0.00 0.00 175.10 174.56 1pqn s ILE 28 N -1.13 -0.02 -0.07 2.22 -1.09 -0.30 0.09 121.20 120.88 1pqn s ILE 28 Ca 0.03 0.09 0.02 0.00 -2.23 0.00 0.00 60.65 58.56 1pqn s ILE 28 Cb -0.10 -0.19 -0.03 0.00 -1.58 0.00 0.00 42.46 40.57 1pqn s ILE 28 CO 0.03 0.04 -0.10 -0.60 -1.23 0.00 0.00 174.94 173.08 1pqn s ARG 29 N 0.59 2.74 -0.31 2.79 3.52 -1.07 -1.99 118.95 125.22 1pqn s ARG 29 Ca -0.04 -0.61 -0.06 0.00 -0.13 0.00 0.00 55.73 54.89 1pqn s ARG 29 Cb -0.06 -2.53 0.03 0.00 -1.56 0.00 0.00 34.95 30.83 1pqn s ARG 29 CO -0.03 0.60 0.07 -0.06 -0.81 0.00 0.00 175.30 175.07 1pqn s PHE 30 N -0.66 3.19 0.00 5.12 0.08 -1.07 -1.05 117.98 123.59 1pqn s PHE 30 Ca 0.10 -1.30 0.00 0.00 0.12 0.00 0.00 56.93 55.85 1pqn s PHE 30 Cb -0.11 -2.23 0.00 0.00 -0.57 0.00 0.00 43.02 40.11 1pqn s PHE 30 CO 0.01 -0.68 0.00 0.41 -0.10 0.00 0.00 175.22 174.87 1pqn n GLY 31 N 4.80 0.84 3.88 4.36 0.00 -0.88 -3.82 105.19 114.37 1pqn n GLY 31 Ca -0.14 -1.43 -0.35 0.00 0.00 0.00 0.00 46.02 44.11 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 -1.82 3.58 0.52 1.61 2.46 -1.26 -3.92 115.29 116.45 1pqn s HIS 32 Ca 0.00 0.59 0.18 0.00 0.47 0.00 0.00 55.06 56.30 1pqn s HIS 32 Cb 0.00 -2.00 1.28 0.00 -0.13 0.00 0.00 32.58 31.73 1pqn s HIS 32 CO 0.00 0.61 2.10 0.38 -2.47 0.00 0.00 174.74 175.36 1pqn h ASP 33 N 3.99 0.03 -0.08 9.88 3.04 -1.96 -0.68 116.42 130.63 1pqn h ASP 33 Ca -0.50 -0.00 0.02 0.00 -3.24 0.00 0.00 57.03 53.31 1pqn h ASP 33 Cb 1.20 -0.01 -0.00 0.00 -1.04 0.00 0.00 39.33 39.48 1pqn h ASP 33 CO 0.66 0.02 0.06 -0.25 -2.04 0.00 0.00 179.24 177.69 1pqn h TRP 34 N 0.03 0.00 -3.94 4.15 2.91 -1.98 -3.38 115.95 113.74 1pqn h TRP 34 Ca 0.08 0.00 -0.56 0.00 1.13 0.00 0.00 58.89 59.54 1pqn h TRP 34 Cb 0.29 0.00 0.16 0.00 -0.51 0.00 0.00 29.16 29.10 1pqn h TRP 34 CO -0.00 0.00 0.41 -0.25 -1.03 0.00 0.00 178.44 177.57 1pqn n ASP 35 N -4.36 1.74 -0.05 2.65 8.00 -0.27 -4.91 116.55 119.35 1pqn n ASP 35 Ca -0.01 0.83 -0.12 0.00 0.71 0.00 0.00 54.79 56.20 1pqn n ASP 35 Cb 0.17 -1.51 -0.06 0.00 -0.02 0.00 0.00 41.12 39.70 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 0.58 0.29 -0.60 -0.24 0.13 -1.88 -2.80 132.00 127.49 1pqn h PRO 36 Ca -0.50 -0.11 0.13 0.00 -0.87 0.00 0.00 66.00 64.65 1pqn h PRO 36 Cb 1.34 -0.01 -0.03 0.00 0.13 0.00 0.00 31.00 32.43 1pqn h PRO 36 CO 0.53 0.58 0.42 1.15 -0.23 0.00 0.00 178.00 180.44 1pqn h THR 37 N -0.02 0.80 -0.04 1.56 2.02 -1.85 0.91 112.91 116.30 1pqn h THR 37 Ca 0.04 -0.08 -0.17 0.00 0.77 0.00 0.00 66.41 66.96 1pqn h THR 37 Cb 0.48 0.55 -0.01 0.00 -1.74 0.00 0.00 68.15 67.42 1pqn h THR 37 CO 0.02 0.04 -0.74 0.00 0.37 0.00 0.00 175.52 175.21 1pqn h MET 39 N 0.16 0.51 0.07 0.00 2.86 -0.59 -1.88 114.93 116.07 1pqn h MET 39 Ca -0.03 -0.26 -0.23 0.00 -2.06 0.00 0.00 59.70 57.13 1pqn h MET 39 Cb 1.31 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.96 1pqn h MET 39 CO 0.12 0.83 -1.17 -0.22 1.06 0.00 0.00 176.91 177.52 1pqn h LYS 40 N 0.42 0.16 0.36 1.72 3.64 -1.31 -3.18 116.57 118.39 1pqn h LYS 40 Ca 0.04 -0.27 -0.02 0.00 -1.27 0.00 0.00 60.65 59.13 1pqn h LYS 40 Cb 0.89 0.10 0.00 0.00 -0.41 0.00 0.00 32.23 32.81 1pqn h LYS 40 CO 0.08 1.13 -0.20 1.98 -2.27 0.00 0.00 179.45 180.16 1pqn h MET 41 N -0.55 -0.50 -1.00 1.90 4.05 -0.65 -2.56 114.93 115.61 1pqn h MET 41 Ca -0.27 0.03 0.21 0.00 -0.28 0.00 0.00 59.70 59.40 1pqn h MET 41 Cb 1.55 0.11 -0.11 0.00 -0.80 0.00 0.00 31.60 32.36 1pqn h MET 41 CO -0.01 -0.34 0.61 0.22 0.23 0.00 0.00 176.91 177.63 1pqn h ASP 42 N -0.52 0.73 -0.46 1.39 3.58 -1.53 0.40 116.42 120.00 1pqn h ASP 42 Ca -0.05 0.11 0.11 0.00 0.42 0.00 0.00 57.03 57.62 1pqn h ASP 42 Cb 0.41 -0.02 -0.02 0.00 1.72 0.00 0.00 39.33 41.42 1pqn h ASP 42 CO 0.06 0.21 0.32 -0.33 -2.88 0.00 0.00 179.24 176.62 1pqn h GLU 43 N 0.68 0.11 -0.08 0.28 5.08 -1.49 -1.36 114.58 117.80 1pqn h GLU 43 Ca 0.60 -0.01 -0.11 0.00 -1.00 0.00 0.00 59.36 58.84 1pqn h GLU 43 Cb 1.04 -0.03 0.01 0.00 0.50 0.00 0.00 28.75 30.27 1pqn h GLU 43 CO -0.41 0.07 -0.40 0.28 -1.00 0.00 0.00 179.01 177.56 1pqn h VAL 44 N 0.11 1.40 -0.55 3.13 2.07 0.21 -3.24 116.25 119.38 1pqn h VAL 44 Ca 0.22 -1.77 0.11 0.00 0.82 0.00 0.00 66.70 66.07 1pqn h VAL 44 Cb 0.70 2.28 -0.11 0.00 -1.52 0.00 0.00 31.29 32.64 1pqn h VAL 44 CO -0.02 0.52 -0.14 -0.07 0.02 0.00 0.00 177.57 177.87 1pqn h LEU 45 N -0.04 -0.53 -0.96 2.57 3.38 -0.99 0.22 115.31 118.95 1pqn h LEU 45 Ca -0.03 0.17 0.13 0.00 0.09 0.00 0.00 57.88 58.24 1pqn h LEU 45 Cb 1.05 0.35 -0.09 0.00 0.09 0.00 0.00 40.66 42.06 1pqn h LEU 45 CO 0.08 -0.19 0.58 1.88 0.09 0.00 0.00 178.44 180.89 1pqn h TYR 46 N -0.01 1.05 -0.35 1.13 -1.99 -1.56 0.93 116.97 116.16 1pqn h TYR 46 Ca 0.26 0.03 0.00 0.00 2.00 0.00 0.00 58.73 61.03 1pqn h TYR 46 Cb 0.41 -0.32 0.00 0.00 2.00 0.00 0.00 36.73 38.82 1pqn h TYR 46 CO -0.47 0.38 0.00 0.43 -0.00 0.00 0.00 178.16 178.50 1pqn n SER 47 N -4.69 2.00 -2.67 3.88 7.64 0.21 -4.21 113.62 115.78 1pqn n SER 47 Ca 0.18 -1.95 -0.06 0.00 1.01 0.00 0.00 58.87 58.06 1pqn n SER 47 Cb 0.38 -0.23 0.11 0.00 -1.01 0.00 0.00 64.21 63.46 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 0.58 0.00 0.00 0.44 0.13 0.91 -4.97 119.36 116.45 1pqn n ILE 48 Ca 0.13 -1.32 0.00 0.00 -1.10 0.00 0.00 62.75 60.46 1pqn n ILE 48 Cb 0.33 0.97 0.00 0.00 -0.84 0.00 0.00 39.64 40.10 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 -0.81 2.27 -0.37 1.51 0.00 0.28 -4.69 120.51 118.70 1pqn n ALA 49 Ca -0.08 0.00 0.33 0.00 0.00 0.00 0.00 53.44 53.69 1pqn n ALA 49 Cb 0.84 0.36 0.66 0.00 0.00 0.00 0.00 19.45 21.31 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 0.14 0.26 0.00 4.81 -1.82 0.83 114.58 118.80 1pqn h GLU 50 Ca 0.00 -0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.21 1pqn h GLU 50 Cb 0.73 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.08 1pqn h GLU 50 CO 0.00 0.09 -0.12 0.87 -0.73 0.00 0.00 179.01 179.12 1pqn h LYS 51 N 0.15 -0.33 0.00 1.92 1.57 -1.95 -3.21 116.57 114.71 1pqn h LYS 51 Ca 0.65 0.02 0.00 0.00 -1.87 0.00 0.00 60.65 59.45 1pqn h LYS 51 Cb 2.19 0.08 0.00 0.00 0.08 0.00 0.00 32.23 34.57 1pqn h LYS 51 CO -0.18 0.02 0.00 -0.39 -0.57 0.00 0.00 179.45 178.34 1pqn h VAL 52 N -0.89 0.00 -1.04 0.50 -1.51 -1.39 -3.14 116.25 108.78 1pqn h VAL 52 Ca -0.04 -0.47 0.30 0.00 -1.23 0.00 0.00 66.70 65.27 1pqn h VAL 52 Cb 0.51 1.42 -0.04 0.00 -2.13 0.00 0.00 31.29 31.05 1pqn h VAL 52 CO 0.06 0.00 0.85 0.11 -1.23 0.00 0.00 177.57 177.36 1pqn h LYS 53 N 0.00 0.00 -0.99 5.19 1.57 0.61 0.93 116.57 123.89 1pqn h LYS 53 Ca 0.00 0.00 -0.39 0.00 -1.87 0.00 0.00 60.65 58.39 1pqn h LYS 53 Cb 0.49 0.00 -0.23 0.00 0.08 0.00 0.00 32.23 32.57 1pqn h LYS 53 CO 0.00 0.00 0.49 0.09 -0.57 0.00 0.00 179.45 179.46 1pqn n ASN 54 N -3.91 3.64 0.07 0.86 4.13 -1.19 -4.57 115.26 114.28 1pqn n ASN 54 Ca 0.22 -3.24 0.00 0.00 1.68 0.00 0.00 54.58 53.25 1pqn n ASN 54 Cb 1.20 -0.76 0.00 0.00 -1.54 0.00 0.00 39.78 38.68 1pqn n ASN 54 CO 0.00 0.00 0.00 0.49 0.28 0.00 0.00 177.26 178.03 1pqn n PHE 55 N -0.73 -2.87 -3.25 3.10 3.72 0.29 -4.95 117.46 112.77 1pqn n PHE 55 Ca 0.46 0.46 -0.18 0.00 -0.05 0.00 0.00 57.45 58.13 1pqn n PHE 55 Cb 1.40 1.46 -0.00 0.00 -0.94 0.00 0.00 39.48 41.40 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 -1.39 4.34 -0.29 4.37 0.00 0.62 0.38 121.76 129.78 1pqn s ALA 56 Ca 0.00 -1.70 0.00 0.00 0.00 0.00 0.00 51.96 50.26 1pqn s ALA 56 Cb 0.00 -1.45 0.14 0.00 0.00 0.00 0.00 23.12 21.81 1pqn s ALA 56 CO 0.00 -0.22 0.32 0.54 0.00 0.00 0.00 175.76 176.39 1pqn s VAL 57 N -2.36 -0.44 0.80 0.00 0.11 -0.97 -4.17 120.40 113.37 1pqn s VAL 57 Ca 0.51 -0.47 -0.12 0.00 -2.93 0.00 0.00 61.98 58.98 1pqn s VAL 57 Cb -0.08 -0.98 0.07 0.00 -1.53 0.00 0.00 36.38 33.86 1pqn s VAL 57 CO 0.31 -0.44 1.11 -0.51 -3.33 0.00 0.00 175.10 172.24 1pqn s ILE 58 N 2.36 2.93 -0.30 7.04 2.07 -1.26 -2.59 121.20 131.46 1pqn s ILE 58 Ca 0.10 0.30 -0.08 0.00 -1.41 0.00 0.00 60.65 59.56 1pqn s ILE 58 Cb -0.14 -3.12 0.14 0.00 0.13 0.00 0.00 42.46 39.48 1pqn s ILE 58 CO -0.32 -0.40 0.66 -0.31 -1.91 0.00 0.00 174.94 172.67 1pqn s TYR 59 N -3.24 -1.36 0.59 3.50 2.02 0.11 -4.69 117.35 114.28 1pqn s TYR 59 Ca 0.61 2.14 -0.17 0.00 -0.37 0.00 0.00 57.07 59.28 1pqn s TYR 59 Cb -0.14 0.73 -0.03 0.00 -0.40 0.00 0.00 41.96 42.12 1pqn s TYR 59 CO 0.53 -0.69 1.08 -0.51 -1.57 0.00 0.00 175.55 174.39 1pqn s LEU 60 N 2.87 3.55 -0.01 -1.29 2.01 -1.06 -2.59 118.68 122.16 1pqn s LEU 60 Ca -0.00 1.94 0.01 0.00 0.01 0.00 0.00 54.13 56.09 1pqn s LEU 60 Cb -0.12 -4.55 0.00 0.00 0.01 0.00 0.00 46.19 41.53 1pqn s LEU 60 CO -0.19 -1.27 -0.02 -0.69 1.01 0.00 0.00 176.35 175.19 1pqn s VAL 61 N -2.25 0.17 -0.34 -1.59 1.01 -0.22 0.22 120.40 117.41 1pqn s VAL 61 Ca 0.66 -0.07 -0.14 0.00 0.00 0.00 0.00 61.98 62.44 1pqn s VAL 61 Cb -0.19 -0.17 -0.02 0.00 0.00 0.00 0.00 36.38 36.01 1pqn s VAL 61 CO 0.35 0.06 0.30 -1.81 0.00 0.00 0.00 175.10 174.00 1pqn s ASP 62 N 0.10 6.12 0.19 3.32 1.01 -1.25 -2.07 116.67 124.09 1pqn s ASP 62 Ca -0.01 -0.29 0.05 0.00 0.71 0.00 0.00 52.55 53.01 1pqn s ASP 62 Cb -0.03 -2.17 0.07 0.00 1.01 0.00 0.00 42.92 41.81 1pqn s ASP 62 CO -0.00 -0.27 1.44 0.40 0.21 0.00 0.00 175.17 176.94 1pqn h ILE 63 N 5.51 1.49 0.14 0.77 2.04 -1.86 -1.79 117.51 123.81 1pqn h ILE 63 Ca -0.31 -2.53 -0.35 0.00 1.00 0.00 0.00 64.86 62.68 1pqn h ILE 63 Cb 1.15 2.38 -0.01 0.00 -0.74 0.00 0.00 36.82 39.61 1pqn h ILE 63 CO 0.66 0.73 -1.83 0.74 0.00 0.00 0.00 178.15 178.45 1pqn h THR 64 N 0.09 0.78 -0.50 -0.27 2.02 -1.92 -3.37 112.91 109.74 1pqn h THR 64 Ca -0.03 -2.40 -0.10 0.00 0.77 0.00 0.00 66.41 64.65 1pqn h THR 64 Cb 1.40 2.61 -0.02 0.00 -1.74 0.00 0.00 68.15 70.41 1pqn h THR 64 CO 0.12 0.85 -0.10 -0.08 0.37 0.00 0.00 175.52 176.68 1pqn h GLU 65 N 0.02 0.91 -5.59 6.66 4.57 -1.97 -3.40 114.58 115.78 1pqn h GLU 65 Ca -0.38 -0.32 -0.63 0.00 -1.18 0.00 0.00 59.36 56.85 1pqn h GLU 65 Cb 2.01 -0.07 -0.14 0.00 -0.16 0.00 0.00 28.75 30.40 1pqn h GLU 65 CO 0.11 0.97 0.23 0.08 -1.18 0.00 0.00 179.01 179.22 1pqn s VAL 66 N -4.84 4.77 0.25 0.32 1.01 -0.67 -4.95 120.40 116.29 1pqn s VAL 66 Ca -0.10 0.42 -0.03 0.00 0.00 0.00 0.00 61.98 62.26 1pqn s VAL 66 Cb 0.13 -4.21 0.22 0.00 0.00 0.00 0.00 36.38 32.53 1pqn s VAL 66 CO 0.84 -0.55 1.75 -0.65 0.00 0.00 0.00 175.10 176.50 1pqn h PRO 67 N 8.76 0.53 0.00 2.72 0.11 -1.84 -3.43 132.00 138.85 1pqn h PRO 67 Ca -0.25 -0.03 -0.30 0.00 0.11 0.00 0.00 66.00 65.53 1pqn h PRO 67 Cb 1.10 -0.12 0.18 0.00 0.11 0.00 0.00 31.00 32.26 1pqn h PRO 67 CO 0.90 0.35 -0.13 -3.47 -0.21 0.00 0.00 178.00 175.44 1pqn n ASP 68 N -4.93 -3.72 -2.67 -2.05 2.03 -1.26 -4.71 116.55 99.24 1pqn n ASP 68 Ca 0.15 -0.73 -0.02 0.00 0.52 0.00 0.00 54.79 54.71 1pqn n ASP 68 Cb 0.40 -0.81 -0.02 0.00 -0.72 0.00 0.00 41.12 39.98 1pqn n ASP 68 CO 0.00 0.00 0.00 0.49 -1.92 0.00 0.00 177.20 175.77 1pqn n PHE 69 N -5.29 -4.18 0.00 -0.67 3.01 -1.26 -4.99 117.46 104.08 1pqn n PHE 69 Ca 0.11 2.07 0.00 0.00 1.01 0.00 0.00 57.45 60.64 1pqn n PHE 69 Cb 0.49 -3.99 0.00 0.00 -0.01 0.00 0.00 39.48 35.97 1pqn n PHE 69 CO 0.00 0.00 0.00 0.27 1.01 0.00 0.00 176.76 178.04 1pqn n ASN 70 N 1.05 0.00 0.00 4.37 6.94 -1.26 -4.95 115.26 121.40 1pqn n ASN 70 Ca -0.15 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.41 1pqn n ASN 70 Cb 0.23 0.39 0.00 0.00 -2.36 0.00 0.00 39.78 38.04 1pqn n ASN 70 CO 0.00 0.00 0.00 0.29 -1.03 0.00 0.00 177.26 176.52 1pqn n LYS 71 N -2.32 0.00 0.00 -3.83 4.01 -1.26 -2.50 118.16 112.26 1pqn n LYS 71 Ca 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 57.80 1pqn n LYS 71 Cb 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 35.03 34.52 1pqn n LYS 71 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1pqn n MET 72 N 0.00 0.00 -1.35 1.97 0.00 -1.26 -5.00 117.12 111.49 1pqn n MET 72 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 57.70 57.66 1pqn n MET 72 Cb 0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 33.22 33.18 1pqn n MET 72 CO 0.00 0.00 0.00 2.48 0.00 0.00 0.00 175.97 178.45 1pqn n TYR 73 N -2.55 -0.49 -0.34 3.17 0.18 -1.13 -4.98 117.16 111.02 1pqn n TYR 73 Ca 0.00 -0.65 0.34 0.00 1.88 0.00 0.00 57.90 59.47 1pqn n TYR 73 Cb 0.04 0.71 0.70 0.00 -0.38 0.00 0.00 39.34 40.41 1pqn n TYR 73 CO 0.00 0.00 0.00 1.49 -2.08 0.00 0.00 176.86 176.27 1pqn h GLU 74 N 0.24 0.08 -6.21 -3.48 4.81 -1.87 -3.38 114.58 104.76 1pqn h GLU 74 Ca -0.38 -0.00 -0.56 0.00 -0.13 0.00 0.00 59.36 58.28 1pqn h GLU 74 Cb 1.18 -0.02 -0.03 0.00 0.63 0.00 0.00 28.75 30.51 1pqn h GLU 74 CO -0.19 0.05 0.98 -0.51 -0.73 0.00 0.00 179.01 178.62 1pqn s LEU 75 N -8.64 4.17 0.17 1.64 1.02 -1.26 -4.52 118.68 111.26 1pqn s LEU 75 Ca -0.06 1.79 0.00 0.00 0.02 0.00 0.00 54.13 55.88 1pqn s LEU 75 Cb 0.24 -3.54 0.00 0.00 0.02 0.00 0.00 46.19 42.91 1pqn s LEU 75 CO 0.81 -0.87 0.00 0.00 0.02 0.00 0.00 176.35 176.30 1pqn n TYR 76 N 6.99 -3.12 -1.75 0.29 4.19 -1.26 -5.14 117.16 117.36 1pqn n TYR 76 Ca 0.15 0.59 -0.37 0.00 3.31 0.00 0.00 57.90 61.58 1pqn n TYR 76 Cb 0.44 1.74 0.06 0.00 0.49 0.00 0.00 39.34 42.08 1pqn n TYR 76 CO 0.00 0.00 0.00 -0.51 0.91 0.00 0.00 176.86 177.26 1pqn s ASP 77 N -1.88 4.76 0.08 2.98 1.11 -1.26 -4.94 116.67 117.52 1pqn s ASP 77 Ca 0.00 2.67 -0.29 0.00 0.18 0.00 0.00 52.55 55.11 1pqn s ASP 77 Cb 0.00 -2.62 -0.13 0.00 1.07 0.00 0.00 42.92 41.24 1pqn s ASP 77 CO 0.00 -1.90 1.46 -0.65 1.18 0.00 0.00 175.17 175.26 1pqn h PRO 78 N 0.78 -0.69 -2.11 8.23 0.11 -1.98 -3.47 132.00 132.87 1pqn h PRO 78 Ca -0.51 0.05 0.21 0.00 0.11 0.00 0.00 66.00 65.86 1pqn h PRO 78 Cb 1.33 0.16 -0.09 0.00 0.11 0.00 0.00 31.00 32.50 1pqn h PRO 78 CO 0.54 -0.46 0.57 0.00 -0.21 0.00 0.00 178.00 178.44 1pqn s THR 80 N -3.07 0.00 0.23 0.00 -1.32 -1.25 -4.10 115.64 106.13 1pqn s THR 80 Ca 0.13 0.00 0.11 0.00 -1.21 0.00 0.00 61.69 60.72 1pqn s THR 80 Cb 0.00 -1.00 -0.05 0.00 -1.51 0.00 0.00 72.50 69.95 1pqn s THR 80 CO 0.00 0.00 -0.20 -0.69 -2.21 0.00 0.00 174.62 171.52 1pqn s VAL 81 N -1.31 2.53 0.09 5.08 1.01 -1.25 -2.59 120.40 123.95 1pqn s VAL 81 Ca 0.07 -2.14 -0.14 0.00 0.00 0.00 0.00 61.98 59.78 1pqn s VAL 81 Cb -0.01 -2.27 0.02 0.00 0.00 0.00 0.00 36.38 34.12 1pqn s VAL 81 CO -0.05 -0.24 0.32 -0.04 0.00 0.00 0.00 175.10 175.09 1pqn s MET 82 N -3.05 0.92 0.20 2.72 -1.94 -0.84 -3.70 119.30 113.62 1pqn s MET 82 Ca 0.25 -0.69 0.07 0.00 -1.71 0.00 0.00 55.69 53.62 1pqn s MET 82 Cb -0.07 0.40 -0.04 0.00 2.01 0.00 0.00 34.83 37.13 1pqn s MET 82 CO 0.13 -0.33 0.05 -0.06 -0.01 0.00 0.00 175.02 174.81 1pqn s PHE 83 N -3.35 2.91 0.03 -0.03 0.40 -0.88 -1.15 117.98 115.90 1pqn s PHE 83 Ca 0.01 -0.13 0.01 0.00 -0.60 0.00 0.00 56.93 56.22 1pqn s PHE 83 Cb 0.02 -1.37 -0.02 0.00 0.51 0.00 0.00 43.02 42.16 1pqn s PHE 83 CO -0.08 0.54 -0.06 -0.06 0.70 0.00 0.00 175.22 176.25 1pqn s PHE 84 N -1.92 0.52 0.02 0.36 0.08 0.14 -2.38 117.98 114.80 1pqn s PHE 84 Ca 0.30 -0.47 -0.18 0.00 0.12 0.00 0.00 56.93 56.70 1pqn s PHE 84 Cb -0.09 -0.32 0.03 0.00 -0.57 0.00 0.00 43.02 42.07 1pqn s PHE 84 CO 0.21 -0.11 0.40 0.12 -0.10 0.00 0.00 175.22 175.74 1pqn s PHE 85 N -1.28 -0.27 -1.18 0.36 5.36 -1.26 -2.10 117.98 117.61 1pqn s PHE 85 Ca -0.11 0.30 -0.14 0.00 -0.96 0.00 0.00 56.93 56.03 1pqn s PHE 85 Cb -0.09 0.19 0.14 0.00 -0.34 0.00 0.00 43.02 42.92 1pqn s PHE 85 CO -0.00 -0.52 0.39 -2.13 -1.46 0.00 0.00 175.22 171.50 1pqn n ARG 86 N 0.75 -1.91 -1.69 10.12 3.00 -1.26 -0.17 116.66 125.50 1pqn n ARG 86 Ca -0.19 0.15 0.00 0.00 -0.00 0.00 0.00 57.85 57.81 1pqn n ARG 86 Cb 0.58 -4.73 0.00 0.00 0.00 0.00 0.00 32.46 28.32 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 -2.13 -1.74 -0.86 6.15 2.85 -1.26 -4.86 115.26 113.40 1pqn n ASN 87 Ca 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.53 1pqn n ASN 87 Cb 0.48 -0.44 0.00 0.00 1.24 0.00 0.00 39.78 41.07 1pqn n ASN 87 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 1pqn n LYS 88 N -0.92 -0.21 -1.34 1.20 4.81 0.76 -5.07 118.16 117.39 1pqn n LYS 88 Ca 0.00 0.63 -0.01 0.00 -0.87 0.00 0.00 58.31 58.06 1pqn n LYS 88 Cb 0.44 -0.48 0.01 0.00 0.02 0.00 0.00 35.03 35.02 1pqn n LYS 88 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 1pqn n HIS 89 N 0.07 -0.26 -2.66 5.64 8.25 -1.08 -4.59 115.22 120.59 1pqn n HIS 89 Ca 0.00 -0.25 -0.03 0.00 -0.26 0.00 0.00 57.72 57.18 1pqn n HIS 89 Cb 0.00 0.59 0.10 0.00 1.12 0.00 0.00 29.99 31.80 1pqn n HIS 89 CO 0.00 0.00 0.00 1.51 0.64 0.00 0.00 176.34 178.49 1pqn n ILE 90 N -0.20 0.00 -1.06 1.59 3.06 -1.24 -4.70 119.36 116.81 1pqn n ILE 90 Ca -0.04 -0.65 -0.34 0.00 -2.50 0.00 0.00 62.75 59.22 1pqn n ILE 90 Cb 0.49 1.02 -0.03 0.00 0.54 0.00 0.00 39.64 41.66 1pqn n ILE 90 CO 0.00 0.00 0.00 1.15 -2.50 0.00 0.00 176.55 175.20 1pqn n MET 91 N 0.36 2.11 -4.22 9.51 0.00 -1.00 -2.08 117.12 121.80 1pqn n MET 91 Ca -0.08 -1.81 -0.34 0.00 0.00 0.00 0.00 57.70 55.47 1pqn n MET 91 Cb 0.75 -2.76 -0.08 0.00 0.00 0.00 0.00 33.22 31.13 1pqn n MET 91 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 175.97 174.47 1pqn s ILE 92 N 3.86 4.49 1.30 3.17 2.07 -1.26 -4.72 121.20 130.10 1pqn s ILE 92 Ca 0.50 -0.38 -0.17 0.00 -1.41 0.00 0.00 60.65 59.19 1pqn s ILE 92 Cb 0.13 -2.98 0.33 0.00 0.13 0.00 0.00 42.46 40.07 1pqn s ILE 92 CO 0.01 0.45 0.97 -1.81 -1.91 0.00 0.00 174.94 172.65 1pqn s ASP 93 N -1.40 -0.13 0.55 4.50 1.11 -1.24 -2.82 116.67 117.23 1pqn s ASP 93 Ca 0.19 1.29 0.22 0.00 0.18 0.00 0.00 52.55 54.43 1pqn s ASP 93 Cb -0.12 -1.96 1.50 0.00 1.07 0.00 0.00 42.92 43.41 1pqn s ASP 93 CO 0.09 -4.86 2.19 -0.07 1.18 0.00 0.00 175.17 173.71 1pqn h LEU 94 N -3.07 0.00 0.00 1.23 3.38 -1.89 -3.45 115.31 111.51 1pqn h LEU 94 Ca -0.57 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.40 1pqn h LEU 94 Cb 1.34 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.09 1pqn h LEU 94 CO 0.42 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.56 1pqn n GLY 95 N -1.45 4.69 3.56 0.83 0.00 -1.26 -3.83 105.19 107.73 1pqn n GLY 95 Ca -0.03 -0.73 -0.38 0.00 0.00 0.00 0.00 46.02 44.89 1pqn n GLY 95 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1pqn s THR 96 N 3.48 3.02 -0.41 2.61 -4.23 -1.26 -4.80 115.64 114.03 1pqn s THR 96 Ca 0.00 0.01 0.05 0.00 -1.18 0.00 0.00 61.69 60.57 1pqn s THR 96 Cb 0.00 -3.04 0.68 0.00 1.34 0.00 0.00 72.50 71.48 1pqn s THR 96 CO 0.00 -0.03 1.87 0.61 -0.54 0.00 0.00 174.62 176.53 1pqn n GLY 97 N 5.95 4.23 0.14 3.99 0.00 -1.26 -4.10 105.19 114.14 1pqn n GLY 97 Ca 0.35 -1.04 -0.11 0.00 0.00 0.00 0.00 46.02 45.22 1pqn n GLY 97 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 1pqn h ASN 98 N 1.40 0.39 0.00 1.61 4.21 -2.01 -3.46 115.58 117.72 1pqn h ASN 98 Ca 0.54 -0.31 0.00 0.00 1.21 0.00 0.00 56.30 57.73 1pqn h ASN 98 Cb 2.71 -0.12 0.00 0.00 -1.12 0.00 0.00 38.32 39.79 1pqn h ASN 98 CO 1.00 1.11 0.00 -0.46 -1.29 0.00 0.00 177.43 177.79 1pqn n ASN 99 N -3.70 0.00 -3.76 5.81 0.23 -1.26 -5.01 115.26 107.57 1pqn n ASN 99 Ca -0.05 0.00 -0.42 0.00 -0.53 0.00 0.00 54.58 53.58 1pqn n ASN 99 Cb 0.82 0.17 0.00 0.00 -2.08 0.00 0.00 39.78 38.68 1pqn n ASN 99 CO 0.00 0.00 0.00 -3.20 -0.93 0.00 0.00 177.26 173.13 1pqn n ASN 100 N -1.75 5.07 -4.32 0.53 2.85 -1.26 -4.99 115.26 111.39 1pqn n ASN 100 Ca 0.00 -3.00 -0.34 0.00 -0.11 0.00 0.00 54.58 51.14 1pqn n ASN 100 Cb 0.00 -1.53 0.11 0.00 1.24 0.00 0.00 39.78 39.60 1pqn n ASN 100 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 1pqn n LYS 101 N 4.42 -0.39 -2.93 1.20 4.01 -1.26 -4.74 118.16 118.47 1pqn n LYS 101 Ca 0.47 -0.08 -0.44 0.00 -0.51 0.00 0.00 58.31 57.75 1pqn n LYS 101 Cb 0.36 -1.67 0.00 0.00 -0.51 0.00 0.00 35.03 33.21 1pqn n LYS 101 CO 0.00 0.00 0.00 -0.89 -1.11 0.00 0.00 177.40 175.40 1pqn n ILE 102 N -3.51 4.28 -0.06 -0.18 2.08 -1.26 -4.62 119.36 116.08 1pqn n ILE 102 Ca 0.04 -4.74 -0.03 0.00 0.56 0.00 0.00 62.75 58.59 1pqn n ILE 102 Cb 0.56 -2.46 -0.13 0.00 -0.75 0.00 0.00 39.64 36.85 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 5.41 1.05 0.04 4.38 0.23 -1.26 -3.97 115.26 121.15 1pqn n ASN 103 Ca 0.37 0.00 0.04 0.00 -0.53 0.00 0.00 54.58 54.46 1pqn n ASN 103 Cb 0.42 1.17 -0.07 0.00 -2.08 0.00 0.00 39.78 39.23 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 -2.44 0.85 -1.86 -2.53 -0.00 -1.26 -4.16 117.44 106.04 1pqn n TRP 104 Ca -0.19 0.27 0.00 0.00 -0.00 0.00 0.00 57.50 57.58 1pqn n TRP 104 Cb 0.84 -1.00 0.00 0.00 -0.00 0.00 0.00 31.31 31.16 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 -2.33 -2.25 -3.64 5.87 0.00 -1.26 -4.46 120.51 112.43 1pqn n ALA 105 Ca -0.07 0.37 0.03 0.00 0.00 0.00 0.00 53.44 53.77 1pqn n ALA 105 Cb 0.74 -1.19 -0.06 0.00 0.00 0.00 0.00 19.45 18.95 1pqn n ALA 105 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.50 178.91 1pqn s MET 106 N -1.07 0.03 0.00 0.00 0.00 -1.26 -4.80 119.30 112.20 1pqn s MET 106 Ca 0.00 0.05 0.00 0.00 0.00 0.00 0.00 55.69 55.74 1pqn s MET 106 Cb 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34.83 34.84 1pqn s MET 106 CO 0.00 -0.01 0.00 -1.91 0.00 0.00 0.00 175.02 173.10 1pqn n GLU 107 N 3.09 -0.76 0.12 4.11 0.00 -1.26 -4.86 120.64 121.09 1pqn n GLU 107 Ca -0.17 0.19 0.20 0.00 0.00 0.00 0.00 57.16 57.38 1pqn n GLU 107 Cb 0.56 -3.80 0.75 0.00 0.00 0.00 0.00 31.44 28.95 1pqn n GLU 107 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.13 176.69 1pqn h ASP 108 N 0.00 0.00 -1.00 4.31 3.32 -1.95 -0.99 116.42 120.11 1pqn h ASP 108 Ca 0.00 0.00 0.18 0.00 0.02 0.00 0.00 57.03 57.23 1pqn h ASP 108 Cb 0.38 0.00 -0.10 0.00 0.22 0.00 0.00 39.33 39.83 1pqn h ASP 108 CO 0.00 0.00 0.62 0.50 -1.72 0.00 0.00 179.24 178.64 1pqn h LYS 109 N 0.00 0.76 0.07 3.56 3.64 -1.90 0.89 116.57 123.58 1pqn h LYS 109 Ca 0.17 -0.05 -0.30 0.00 -1.27 0.00 0.00 60.65 59.20 1pqn h LYS 109 Cb 1.02 -0.17 -0.03 0.00 -0.41 0.00 0.00 32.23 32.64 1pqn h LYS 109 CO -0.00 0.50 -1.66 1.04 -2.27 0.00 0.00 179.45 177.06 1pqn n GLN 110 N -4.72 0.67 -0.28 1.90 6.02 -0.40 -3.85 117.38 116.72 1pqn n GLN 110 Ca 0.22 0.41 -0.00 0.00 -0.01 0.00 0.00 57.00 57.62 1pqn n GLN 110 Cb 0.54 -1.73 0.19 0.00 1.02 0.00 0.00 30.24 30.27 1pqn n GLN 110 CO 0.00 0.00 0.00 0.93 -1.01 0.00 0.00 177.06 176.98 1pqn h GLU 111 N -0.45 1.12 0.69 -1.09 4.39 -1.23 -2.75 114.58 115.27 1pqn h GLU 111 Ca -0.39 -0.07 -0.03 0.00 0.34 0.00 0.00 59.36 59.21 1pqn h GLU 111 Cb 1.69 -0.25 0.00 0.00 -0.10 0.00 0.00 28.75 30.09 1pqn h GLU 111 CO -0.06 0.74 -0.36 0.52 -1.16 0.00 0.00 179.01 178.69 1pqn h MET 112 N 1.16 -0.94 -1.00 2.33 2.86 0.71 0.39 114.93 120.44 1pqn h MET 112 Ca 0.32 0.06 0.24 0.00 -2.06 0.00 0.00 59.70 58.26 1pqn h MET 112 Cb -0.13 0.21 -0.09 0.00 0.06 0.00 0.00 31.60 31.66 1pqn h MET 112 CO -0.07 -0.62 0.65 0.28 1.06 0.00 0.00 176.91 178.21 1pqn h VAL 113 N -0.97 0.58 0.14 -2.22 2.07 -1.63 0.38 116.25 114.60 1pqn h VAL 113 Ca -0.09 -0.14 -0.20 0.00 0.82 0.00 0.00 66.70 67.08 1pqn h VAL 113 Cb 0.76 0.13 0.02 0.00 -1.52 0.00 0.00 31.29 30.68 1pqn h VAL 113 CO 0.13 0.08 -0.87 -0.78 0.02 0.00 0.00 177.57 176.15 1pqn h ASP 114 N 0.42 0.53 -0.14 0.57 1.82 -1.17 -2.74 116.42 115.70 1pqn h ASP 114 Ca 0.56 -0.93 -0.03 0.00 -0.39 0.00 0.00 57.03 56.24 1pqn h ASP 114 Cb 1.38 -0.17 -0.00 0.00 0.68 0.00 0.00 39.33 41.21 1pqn h ASP 114 CO -0.26 1.41 -0.01 -0.29 -1.61 0.00 0.00 179.24 178.48 1pqn h ILE 115 N -0.27 1.26 -0.08 2.25 6.09 0.92 -1.01 117.51 126.67 1pqn h ILE 115 Ca -0.15 -0.88 -0.08 0.00 -1.37 0.00 0.00 64.86 62.39 1pqn h ILE 115 Cb 1.67 1.57 -0.01 0.00 0.47 0.00 0.00 36.82 40.51 1pqn h ILE 115 CO 0.16 0.26 -0.30 0.40 -3.07 0.00 0.00 178.15 175.60 1pqn h ILE 116 N -0.02 1.24 -0.02 2.19 2.04 -0.45 0.29 117.51 122.79 1pqn h ILE 116 Ca 0.04 -1.16 -0.19 0.00 1.00 0.00 0.00 64.86 64.55 1pqn h ILE 116 Cb 0.40 1.52 -0.01 0.00 -0.74 0.00 0.00 36.82 37.99 1pqn h ILE 116 CO 0.01 0.34 -0.82 -0.08 0.00 0.00 0.00 178.15 177.60 1pqn h GLU 117 N 0.13 0.25 0.06 2.37 4.81 -1.38 -2.33 114.58 118.49 1pqn h GLU 117 Ca 0.02 -0.24 -0.27 0.00 -0.13 0.00 0.00 59.36 58.74 1pqn h GLU 117 Cb 0.60 0.06 -0.02 0.00 0.63 0.00 0.00 28.75 30.02 1pqn h GLU 117 CO 0.04 0.94 -1.39 1.15 -0.73 0.00 0.00 179.01 179.02 1pqn h THR 118 N 0.15 1.28 -0.19 0.32 2.02 -0.87 -2.83 112.91 112.79 1pqn h THR 118 Ca -0.04 -2.99 -0.07 0.00 0.77 0.00 0.00 66.41 64.09 1pqn h THR 118 Cb 1.42 2.73 -0.00 0.00 -1.74 0.00 0.00 68.15 70.55 1pqn h THR 118 CO 0.13 0.80 -0.14 1.62 0.37 0.00 0.00 175.52 178.30 1pqn h VAL 119 N 0.03 1.32 -0.38 3.16 3.04 -0.47 -0.49 116.25 122.46 1pqn h VAL 119 Ca -0.17 -1.26 -0.12 0.00 -1.01 0.00 0.00 66.70 64.14 1pqn h VAL 119 Cb 1.94 1.73 -0.01 0.00 -2.01 0.00 0.00 31.29 32.94 1pqn h VAL 119 CO 0.14 0.38 -0.22 0.10 -1.01 0.00 0.00 177.57 176.95 1pqn h TYR 120 N 0.10 0.95 -0.20 3.17 -0.00 -1.55 0.85 116.97 120.29 1pqn h TYR 120 Ca 0.04 -0.25 -0.10 0.00 0.00 0.00 0.00 58.73 58.42 1pqn h TYR 120 Cb 0.66 -0.22 -0.01 0.00 0.00 0.00 0.00 36.73 37.16 1pqn h TYR 120 CO 0.07 1.01 -0.29 0.00 -0.00 0.00 0.00 178.16 178.96 1pqn h ARG 121 N 0.62 0.40 0.05 0.10 3.08 -1.52 -3.07 114.38 114.05 1pqn h ARG 121 Ca 0.08 -0.16 -0.24 0.00 0.07 0.00 0.00 59.98 59.74 1pqn h ARG 121 Cb 0.78 -0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.79 1pqn h ARG 121 CO 0.06 0.65 -1.26 0.78 -1.07 0.00 0.00 179.97 179.14 1pqn h GLY 122 N 1.05 0.12 -4.72 0.04 0.00 -0.97 -3.38 103.07 95.21 1pqn h GLY 122 Ca 0.05 -0.32 -0.53 0.00 0.00 0.00 0.00 47.33 46.53 1pqn h GLY 122 CO 0.05 0.28 0.76 0.00 0.00 0.00 0.00 176.54 177.63 1pqn n ALA 123 N -3.13 6.53 -2.56 3.60 0.00 0.30 -4.93 120.51 120.31 1pqn n ALA 123 Ca -0.27 -3.19 -0.11 0.00 0.00 0.00 0.00 53.44 49.86 1pqn n ALA 123 Cb 0.77 -2.28 0.05 0.00 0.00 0.00 0.00 19.45 17.99 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 1.13 0.41 -2.62 0.00 1.85 -1.16 -4.76 116.66 111.51 1pqn n ARG 124 Ca 0.51 -1.31 -0.03 0.00 -1.00 0.00 0.00 57.85 56.02 1pqn n ARG 124 Cb 0.51 -0.26 -0.03 0.00 -1.05 0.00 0.00 32.46 31.63 1pqn n ARG 124 CO 0.00 0.00 0.00 1.17 -0.01 0.00 0.00 177.63 178.79 1pqn n LYS 125 N -1.79 -4.05 -0.06 2.89 4.81 -1.26 -4.99 118.16 113.70 1pqn n LYS 125 Ca 0.08 3.13 -0.05 0.00 -0.87 0.00 0.00 58.31 60.59 1pqn n LYS 125 Cb 0.28 -5.14 -0.12 0.00 0.02 0.00 0.00 35.03 30.07 1pqn n LYS 125 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1pqn n GLY 126 N 1.23 -0.72 1.03 3.14 0.00 -1.26 -4.86 105.19 103.75 1pqn n GLY 126 Ca -0.23 -0.26 0.00 0.00 0.00 0.00 0.00 46.02 45.52 1pqn n GLY 126 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1pqn n ARG 127 N -2.47 0.00 0.00 1.61 1.85 -1.26 -5.05 116.66 111.33 1pqn n ARG 127 Ca -0.21 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.64 1pqn n ARG 127 Cb 0.90 -0.38 0.00 0.00 -1.05 0.00 0.00 32.46 31.92 1pqn n ARG 127 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03