#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pqn n TYR 3 N 0.00 0.00 -1.46 1.43 9.36 -1.26 -5.14 117.16 120.10 1pqn n TYR 3 Ca 0.00 0.00 0.10 0.00 3.32 0.00 0.00 57.90 61.32 1pqn n TYR 3 Cb 0.00 -0.17 -0.06 0.00 -0.63 0.00 0.00 39.34 38.48 1pqn n TYR 3 CO 0.00 0.00 0.00 -0.12 0.22 0.00 0.00 176.86 176.96 1pqn n MET 4 N -3.50 -3.57 -1.46 2.98 0.00 -1.26 -4.55 117.12 105.75 1pqn n MET 4 Ca -0.05 2.86 -0.46 0.00 -0.00 0.00 0.00 57.70 60.05 1pqn n MET 4 Cb 0.18 -3.86 -0.08 0.00 0.00 0.00 0.00 33.22 29.46 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 -3.62 1.73 -4.66 -0.89 4.32 -1.26 -4.85 117.00 107.77 1pqn n LEU 5 Ca -0.06 0.19 -0.45 0.00 -0.02 0.00 0.00 56.01 55.68 1pqn n LEU 5 Cb 0.59 -1.24 -0.02 0.00 -1.62 0.00 0.00 43.42 41.13 1pqn n LEU 5 CO 0.02 -0.90 0.93 -2.65 -1.22 0.00 0.00 177.39 173.57 1pqn n PRO 6 N 8.39 1.89 -2.63 3.23 -0.02 -1.26 -4.84 135.00 139.76 1pqn n PRO 6 Ca 0.46 0.67 -0.13 0.00 -2.02 0.00 0.00 63.50 62.49 1pqn n PRO 6 Cb 0.24 -2.28 -0.00 0.00 -0.02 0.00 0.00 33.50 31.44 1pqn n PRO 6 CO 0.00 0.00 0.00 0.72 1.98 0.00 0.00 175.50 178.20 1pqn n HIS 7 N 1.51 -1.04 -4.47 6.00 8.25 -1.26 -1.56 115.22 122.64 1pqn n HIS 7 Ca 0.11 -1.12 -0.22 0.00 -0.26 0.00 0.00 57.72 56.23 1pqn n HIS 7 Cb 0.31 -0.21 -0.06 0.00 1.12 0.00 0.00 29.99 31.15 1pqn n HIS 7 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1pqn n LEU 8 N 0.00 0.00 0.00 2.41 4.77 0.11 -4.58 117.00 119.72 1pqn n LEU 8 Ca -0.01 -2.50 0.00 0.00 -0.03 0.00 0.00 56.01 53.46 1pqn n LEU 8 Cb 0.30 0.63 0.00 0.00 -2.33 0.00 0.00 43.42 42.02 1pqn n LEU 8 CO 0.18 -0.37 0.00 1.57 -1.33 0.00 0.00 177.39 177.43 1pqn n HIS 9 N -0.83 -0.07 -4.19 -1.77 -0.00 -1.26 -4.75 115.22 102.36 1pqn n HIS 9 Ca -0.09 0.01 -0.18 0.00 0.46 0.00 0.00 57.72 57.93 1pqn n HIS 9 Cb 0.50 0.29 -0.06 0.00 -0.12 0.00 0.00 29.99 30.60 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 -4.46 1.41 0.56 0.26 0.01 -1.26 -4.75 114.94 106.71 1pqn s ASN 10 Ca 0.00 -1.66 0.26 0.00 -0.71 0.00 0.00 52.86 50.74 1pqn s ASN 10 Cb 0.00 0.63 1.55 0.00 0.41 0.00 0.00 41.25 43.84 1pqn s ASN 10 CO 0.00 -1.21 2.11 1.23 -1.51 0.00 0.00 177.10 177.72 1pqn h GLY 11 N 2.08 0.00 0.94 0.66 0.00 -2.02 0.73 103.07 105.47 1pqn h GLY 11 Ca -0.26 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.06 1pqn h GLY 11 CO 0.37 0.00 0.16 -0.25 0.00 0.00 0.00 176.54 176.81 1pqn h TRP 12 N 0.00 0.44 0.11 5.60 2.91 -1.98 0.38 115.95 123.42 1pqn h TRP 12 Ca 0.09 -0.02 -0.28 0.00 1.13 0.00 0.00 58.89 59.81 1pqn h TRP 12 Cb 0.42 -0.14 -0.00 0.00 -0.51 0.00 0.00 29.16 28.93 1pqn h TRP 12 CO 0.00 0.38 -1.29 0.37 -1.03 0.00 0.00 178.44 176.87 1pqn h GLN 13 N 0.37 0.24 -0.43 2.65 5.75 -1.76 -2.83 115.11 119.10 1pqn h GLN 13 Ca 0.11 -0.42 -0.11 0.00 -0.15 0.00 0.00 58.65 58.08 1pqn h GLN 13 Cb 0.10 0.15 -0.02 0.00 1.07 0.00 0.00 27.48 28.79 1pqn h GLN 13 CO -0.01 1.17 -0.19 0.28 -2.65 0.00 0.00 178.83 177.43 1pqn h VAL 14 N 0.07 1.27 -0.02 2.39 2.07 -0.79 0.38 116.25 121.62 1pqn h VAL 14 Ca -0.15 -1.31 -0.16 0.00 0.82 0.00 0.00 66.70 65.90 1pqn h VAL 14 Cb 1.97 1.14 -0.02 0.00 -1.52 0.00 0.00 31.29 32.86 1pqn h VAL 14 CO 0.19 0.44 -0.73 -0.78 0.02 0.00 0.00 177.57 176.71 1pqn h ASP 15 N 0.74 0.15 0.84 0.57 3.58 -0.32 -2.81 116.42 119.18 1pqn h ASP 15 Ca 0.11 -0.11 -0.24 0.00 0.42 0.00 0.00 57.03 57.21 1pqn h ASP 15 Cb 0.71 -0.05 -0.03 0.00 1.72 0.00 0.00 39.33 41.68 1pqn h ASP 15 CO 0.05 0.83 -1.20 1.56 -2.88 0.00 0.00 179.24 177.60 1pqn h GLN 16 N 0.08 0.03 -0.09 0.28 4.20 -1.31 -3.20 115.11 115.10 1pqn h GLN 16 Ca -0.02 -0.04 -0.02 0.00 0.06 0.00 0.00 58.65 58.63 1pqn h GLN 16 Cb 1.29 0.02 -0.00 0.00 0.30 0.00 0.00 27.48 29.08 1pqn h GLN 16 CO 0.11 0.90 -0.01 0.00 -0.67 0.00 0.00 178.83 179.16 1pqn h ALA 17 N 0.95 0.12 -0.65 3.87 0.00 -0.21 0.12 119.26 123.46 1pqn h ALA 17 Ca -0.09 -0.19 0.01 0.00 0.00 0.00 0.00 54.91 54.64 1pqn h ALA 17 Cb 1.85 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 19.57 1pqn h ALA 17 CO 0.12 -0.18 0.43 0.97 0.00 0.00 0.00 179.25 180.59 1pqn h ILE 18 N -0.13 1.16 -0.32 0.00 -0.00 -1.62 -2.76 117.51 113.83 1pqn h ILE 18 Ca 0.02 -0.30 -0.11 0.00 -0.00 0.00 0.00 64.86 64.48 1pqn h ILE 18 Cb 0.37 0.21 -0.01 0.00 -0.00 0.00 0.00 36.82 37.40 1pqn h ILE 18 CO 0.01 0.16 -0.22 -0.07 -0.00 0.00 0.00 178.15 178.03 1pqn h LEU 19 N 0.87 0.75 -4.67 2.19 3.38 -1.53 -3.21 115.31 113.09 1pqn h LEU 19 Ca 0.24 -0.43 -0.52 0.00 0.09 0.00 0.00 57.88 57.26 1pqn h LEU 19 Cb -0.10 -0.21 -0.16 0.00 0.09 0.00 0.00 40.66 40.28 1pqn h LEU 19 CO -0.05 1.03 0.66 -1.20 0.09 0.00 0.00 178.44 178.96 1pqn n SER 20 N -4.29 6.65 0.13 -0.43 7.64 0.42 -4.63 113.62 119.09 1pqn n SER 20 Ca -0.03 -3.15 -0.14 0.00 1.01 0.00 0.00 58.87 56.56 1pqn n SER 20 Cb 0.43 -1.26 -0.08 0.00 -1.01 0.00 0.00 64.21 62.29 1pqn n SER 20 CO 0.00 0.00 0.00 -0.33 -3.01 0.00 0.00 175.04 171.70 1pqn h GLU 21 N 3.24 -0.27 -3.19 1.43 5.08 -1.53 -3.46 114.58 115.88 1pqn h GLU 21 Ca 0.43 0.02 -0.39 0.00 -1.00 0.00 0.00 59.36 58.42 1pqn h GLU 21 Cb 0.70 0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.99 1pqn h GLU 21 CO 0.93 -0.06 -0.50 0.39 -1.00 0.00 0.00 179.01 178.78 1pqn n GLU 22 N -5.14 -1.87 0.00 2.33 -0.58 -1.26 -4.70 120.64 109.42 1pqn n GLU 22 Ca -0.09 0.94 0.00 0.00 -0.42 0.00 0.00 57.16 57.59 1pqn n GLU 22 Cb 0.19 -5.60 0.00 0.00 -0.57 0.00 0.00 31.44 25.46 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 -2.00 0.00 0.00 1.62 8.00 -1.26 -5.04 116.55 117.87 1pqn n ASP 23 Ca -0.23 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.27 1pqn n ASP 23 Cb 0.67 0.09 0.00 0.00 -0.02 0.00 0.00 41.12 41.86 1pqn n ASP 23 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 1pqn n ARG 24 N -1.50 0.00 -3.07 -1.24 1.74 -0.27 -4.82 116.66 107.50 1pqn n ARG 24 Ca 0.00 0.00 -0.20 0.00 -0.77 0.00 0.00 57.85 56.88 1pqn n ARG 24 Cb 0.00 0.00 0.05 0.00 -1.02 0.00 0.00 32.46 31.49 1pqn n ARG 24 CO 0.00 0.00 0.00 0.28 -1.52 0.00 0.00 177.63 176.39 1pqn n VAL 25 N -0.87 0.00 -3.27 1.55 0.31 -1.07 -4.43 118.33 110.56 1pqn n VAL 25 Ca 0.00 -1.87 0.03 0.00 -0.01 0.00 0.00 64.34 62.49 1pqn n VAL 25 Cb 0.00 -0.42 -0.02 0.00 -0.91 0.00 0.00 33.84 32.49 1pqn n VAL 25 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 1pqn s VAL 26 N -2.42 -0.63 0.33 2.52 0.11 -0.81 -2.60 120.40 116.88 1pqn s VAL 26 Ca 0.50 0.00 -0.12 0.00 -2.93 0.00 0.00 61.98 59.43 1pqn s VAL 26 Cb -0.04 -1.00 -0.08 0.00 -1.53 0.00 0.00 36.38 33.73 1pqn s VAL 26 CO 0.32 0.00 0.70 -0.69 -3.33 0.00 0.00 175.10 172.09 1pqn s VAL 27 N 2.78 4.78 -0.22 2.04 1.01 0.14 0.30 120.40 131.24 1pqn s VAL 27 Ca 0.04 0.70 -0.04 0.00 0.00 0.00 0.00 61.98 62.69 1pqn s VAL 27 Cb -0.11 -3.65 0.08 0.00 0.00 0.00 0.00 36.38 32.70 1pqn s VAL 27 CO -0.16 -0.27 0.14 -0.63 0.00 0.00 0.00 175.10 174.18 1pqn s ILE 28 N -2.07 -0.15 -0.23 2.22 -1.09 0.14 -1.50 121.20 118.51 1pqn s ILE 28 Ca 0.51 -0.34 -0.16 0.00 -2.23 0.00 0.00 60.65 58.44 1pqn s ILE 28 Cb -0.10 -0.73 -0.04 0.00 -1.58 0.00 0.00 42.46 40.01 1pqn s ILE 28 CO 0.23 -0.40 0.41 -0.60 -1.23 0.00 0.00 174.94 173.35 1pqn s ARG 29 N 2.18 4.10 -0.39 2.79 3.00 -0.93 -2.59 118.95 127.11 1pqn s ARG 29 Ca 0.05 0.17 -0.14 0.00 -1.00 0.00 0.00 55.73 54.81 1pqn s ARG 29 Cb -0.16 -3.60 0.01 0.00 0.00 0.00 0.00 34.95 31.21 1pqn s ARG 29 CO -0.19 -0.17 0.28 -0.06 0.00 0.00 0.00 175.30 175.15 1pqn s PHE 30 N 1.74 3.24 0.00 5.12 0.40 0.35 0.13 117.98 128.96 1pqn s PHE 30 Ca 0.18 -0.53 0.00 0.00 -0.60 0.00 0.00 56.93 55.98 1pqn s PHE 30 Cb -0.15 -2.55 0.00 0.00 0.51 0.00 0.00 43.02 40.83 1pqn s PHE 30 CO 0.09 -0.54 0.00 0.41 0.70 0.00 0.00 175.22 175.88 1pqn n GLY 31 N 5.13 4.49 3.75 4.36 0.00 -0.78 -2.09 105.19 120.05 1pqn n GLY 31 Ca -0.11 -0.77 -0.42 0.00 0.00 0.00 0.00 46.02 44.72 1pqn n GLY 31 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 1pqn n HIS 32 N -1.62 2.86 0.09 1.61 -0.00 -1.26 -4.61 115.22 112.29 1pqn n HIS 32 Ca 0.00 0.34 0.17 0.00 0.46 0.00 0.00 57.72 58.69 1pqn n HIS 32 Cb 0.00 -2.56 0.70 0.00 -0.12 0.00 0.00 29.99 28.01 1pqn n HIS 32 CO 0.00 0.00 0.00 0.22 0.46 0.00 0.00 176.34 177.02 1pqn h ASP 33 N 4.02 0.00 -0.07 0.26 3.58 -1.94 0.32 116.42 122.59 1pqn h ASP 33 Ca -0.48 0.00 0.02 0.00 0.42 0.00 0.00 57.03 56.99 1pqn h ASP 33 Cb 1.24 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 42.28 1pqn h ASP 33 CO 0.73 0.00 0.10 -0.50 -2.88 0.00 0.00 179.24 176.69 1pqn h TRP 34 N 0.00 0.00 -3.70 0.28 -0.00 -1.94 -3.35 115.95 107.23 1pqn h TRP 34 Ca 0.17 0.00 -0.57 0.00 -0.00 0.00 0.00 58.89 58.49 1pqn h TRP 34 Cb 0.71 0.00 0.16 0.00 -0.00 0.00 0.00 29.16 30.03 1pqn h TRP 34 CO 0.00 0.00 0.25 -0.25 -0.00 0.00 0.00 178.44 178.44 1pqn n ASP 35 N -3.65 1.26 0.32 -3.49 8.00 0.10 -4.87 116.55 114.22 1pqn n ASP 35 Ca -0.01 0.84 -0.18 0.00 0.71 0.00 0.00 54.79 56.15 1pqn n ASP 35 Cb 0.19 -1.44 -0.10 0.00 -0.02 0.00 0.00 41.12 39.75 1pqn n ASP 35 CO 0.00 0.00 0.00 -0.65 -0.39 0.00 0.00 177.20 176.16 1pqn h PRO 36 N 0.65 -1.00 -0.56 -0.24 0.11 -1.86 -2.26 132.00 126.84 1pqn h PRO 36 Ca -0.49 0.07 0.14 0.00 0.11 0.00 0.00 66.00 65.82 1pqn h PRO 36 Cb 1.35 0.23 -0.03 0.00 0.11 0.00 0.00 31.00 32.66 1pqn h PRO 36 CO 0.52 -0.67 0.39 1.15 -0.21 0.00 0.00 178.00 179.19 1pqn h THR 37 N -1.04 0.79 -0.11 -1.15 2.02 -1.86 0.12 112.91 111.68 1pqn h THR 37 Ca -0.07 -0.05 -0.03 0.00 0.77 0.00 0.00 66.41 67.02 1pqn h THR 37 Cb 0.88 0.62 -0.01 0.00 -1.74 0.00 0.00 68.15 67.90 1pqn h THR 37 CO -0.01 0.03 -0.09 0.00 0.37 0.00 0.00 175.52 175.81 1pqn h MET 39 N 0.16 0.66 0.17 0.00 -1.53 -0.40 -1.79 114.93 112.19 1pqn h MET 39 Ca 0.03 -0.43 -0.01 0.00 -3.44 0.00 0.00 59.70 55.86 1pqn h MET 39 Cb 0.26 0.06 0.00 0.00 -0.55 0.00 0.00 31.60 31.37 1pqn h MET 39 CO 0.01 1.05 -0.08 0.87 0.14 0.00 0.00 176.91 178.90 1pqn h LYS 40 N 0.50 -0.22 -0.94 0.39 1.79 -1.31 -2.74 116.57 114.03 1pqn h LYS 40 Ca 0.00 0.02 0.04 0.00 -2.18 0.00 0.00 60.65 58.53 1pqn h LYS 40 Cb 1.15 0.05 -0.06 0.00 -1.58 0.00 0.00 32.23 31.79 1pqn h LYS 40 CO 0.11 0.17 0.61 1.98 -1.08 0.00 0.00 179.45 181.25 1pqn h MET 41 N -0.69 1.14 -0.53 3.15 4.05 -1.38 -2.28 114.93 118.39 1pqn h MET 41 Ca -0.02 -0.07 0.05 0.00 -0.28 0.00 0.00 59.70 59.37 1pqn h MET 41 Cb 0.49 -0.26 -0.05 0.00 -0.80 0.00 0.00 31.60 30.99 1pqn h MET 41 CO 0.04 0.75 0.28 -0.44 0.23 0.00 0.00 176.91 177.77 1pqn h ASP 42 N 1.17 0.40 -0.25 1.39 5.19 -1.34 0.74 116.42 123.72 1pqn h ASP 42 Ca 0.38 0.03 0.02 0.00 -0.62 0.00 0.00 57.03 56.84 1pqn h ASP 42 Cb 0.03 -0.05 -0.01 0.00 0.18 0.00 0.00 39.33 39.48 1pqn h ASP 42 CO -0.13 0.27 0.17 -0.33 -3.12 0.00 0.00 179.24 176.10 1pqn h GLU 43 N 0.53 0.25 0.02 3.56 5.08 -1.09 -2.56 114.58 120.37 1pqn h GLU 43 Ca 0.23 -0.02 -0.08 0.00 -1.00 0.00 0.00 59.36 58.50 1pqn h GLU 43 Cb 0.14 -0.06 0.01 0.00 0.50 0.00 0.00 28.75 29.34 1pqn h GLU 43 CO -0.16 0.17 -0.31 0.28 -1.00 0.00 0.00 179.01 177.99 1pqn h VAL 44 N 0.26 1.57 -0.59 3.13 2.07 -0.94 -3.25 116.25 118.50 1pqn h VAL 44 Ca 0.10 -2.08 0.17 0.00 0.82 0.00 0.00 66.70 65.71 1pqn h VAL 44 Cb 0.08 2.90 -0.02 0.00 -1.52 0.00 0.00 31.29 32.73 1pqn h VAL 44 CO -0.02 0.57 0.57 -0.07 0.02 0.00 0.00 177.57 178.64 1pqn h LEU 45 N -0.53 0.00 -0.29 2.57 3.38 -0.51 0.52 115.31 120.44 1pqn h LEU 45 Ca -0.04 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 57.73 1pqn h LEU 45 Cb 1.10 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.84 1pqn h LEU 45 CO 0.06 0.00 -0.86 0.22 0.09 0.00 0.00 178.44 177.95 1pqn h TYR 46 N 0.00 0.36 0.00 1.13 5.03 -1.53 -2.06 116.97 119.91 1pqn h TYR 46 Ca 0.28 -0.19 -0.22 0.00 2.58 0.00 0.00 58.73 61.17 1pqn h TYR 46 Cb 1.42 -0.04 -0.04 0.00 1.55 0.00 0.00 36.73 39.62 1pqn h TYR 46 CO 0.00 0.99 -1.54 0.43 -1.32 0.00 0.00 178.16 176.73 1pqn n SER 47 N -3.70 0.88 -1.69 -2.11 7.64 0.12 -4.05 113.62 110.71 1pqn n SER 47 Ca -0.04 0.40 -0.11 0.00 1.01 0.00 0.00 58.87 60.13 1pqn n SER 47 Cb 0.79 0.04 0.22 0.00 -1.01 0.00 0.00 64.21 64.25 1pqn n SER 47 CO 0.00 0.00 0.00 2.30 -3.01 0.00 0.00 175.04 174.33 1pqn n ILE 48 N -2.96 2.85 0.00 0.44 -5.35 0.14 -4.65 119.36 109.82 1pqn n ILE 48 Ca -0.13 -2.16 0.00 0.00 -0.27 0.00 0.00 62.75 60.19 1pqn n ILE 48 Cb 0.94 -0.38 0.00 0.00 -1.74 0.00 0.00 39.64 38.46 1pqn n ILE 48 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1pqn n ALA 49 N -0.89 0.00 -0.21 -1.28 0.00 -0.78 -3.98 120.51 113.37 1pqn n ALA 49 Ca 0.44 -0.03 0.31 0.00 0.00 0.00 0.00 53.44 54.15 1pqn n ALA 49 Cb 1.33 0.00 0.71 0.00 0.00 0.00 0.00 19.45 21.49 1pqn n ALA 49 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1pqn h GLU 50 N 0.00 0.00 0.25 0.00 5.08 -1.84 0.27 114.58 118.35 1pqn h GLU 50 Ca 0.00 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 1pqn h GLU 50 Cb 0.00 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.25 1pqn h GLU 50 CO 0.00 0.00 -0.16 0.87 -1.00 0.00 0.00 179.01 178.72 1pqn h LYS 51 N 0.00 -0.37 -0.03 2.33 1.79 -1.83 -3.04 116.57 115.42 1pqn h LYS 51 Ca 0.47 0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.96 1pqn h LYS 51 Cb 2.07 0.08 0.00 0.00 -1.58 0.00 0.00 32.23 32.80 1pqn h LYS 51 CO -0.00 -0.25 0.00 1.33 -1.08 0.00 0.00 179.45 179.45 1pqn n VAL 52 N -3.22 0.03 -0.22 0.50 0.24 -0.85 -4.09 118.33 110.72 1pqn n VAL 52 Ca -0.05 -0.13 0.31 0.00 -2.04 0.00 0.00 64.34 62.43 1pqn n VAL 52 Cb 0.16 -0.01 0.73 0.00 -1.47 0.00 0.00 33.84 33.25 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 1.10 0.00 -0.75 7.34 3.64 -0.35 0.73 116.57 128.28 1pqn h LYS 53 Ca 0.00 0.00 -0.40 0.00 -1.27 0.00 0.00 60.65 58.98 1pqn h LYS 53 Cb 0.24 0.00 -0.23 0.00 -0.41 0.00 0.00 32.23 31.82 1pqn h LYS 53 CO 0.00 0.00 0.35 -1.71 -2.27 0.00 0.00 179.45 175.82 1pqn n ASN 54 N -4.12 3.54 0.00 4.20 2.85 -1.26 -4.74 115.26 115.73 1pqn n ASN 54 Ca 0.21 -3.70 0.00 0.00 -0.11 0.00 0.00 54.58 50.98 1pqn n ASN 54 Cb 1.08 -0.76 0.00 0.00 1.24 0.00 0.00 39.78 41.34 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 -1.12 -1.89 -4.07 1.20 3.72 0.21 -4.97 117.46 110.53 1pqn n PHE 55 Ca 0.50 0.00 -0.28 0.00 -0.05 0.00 0.00 57.45 57.62 1pqn n PHE 55 Cb 1.35 0.40 -0.06 0.00 -0.94 0.00 0.00 39.48 40.23 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 -1.05 3.54 0.15 4.37 0.00 0.13 -1.12 121.76 127.78 1pqn s ALA 56 Ca 0.00 -1.13 0.01 0.00 0.00 0.00 0.00 51.96 50.84 1pqn s ALA 56 Cb 0.00 -1.37 -0.00 0.00 0.00 0.00 0.00 23.12 21.74 1pqn s ALA 56 CO 0.00 0.61 0.04 1.33 0.00 0.00 0.00 175.76 177.74 1pqn n VAL 57 N 0.03 0.00 -3.47 0.00 0.24 -1.07 -3.81 118.33 110.24 1pqn n VAL 57 Ca -0.09 -0.79 -0.10 0.00 -2.04 0.00 0.00 64.34 61.32 1pqn n VAL 57 Cb 0.53 0.25 -0.02 0.00 -1.47 0.00 0.00 33.84 33.13 1pqn n VAL 57 CO 0.00 0.00 0.00 -0.51 -2.14 0.00 0.00 176.83 174.18 1pqn s ILE 58 N -1.93 0.00 -0.26 1.34 2.07 -1.26 0.26 121.20 121.42 1pqn s ILE 58 Ca 0.05 0.00 -0.20 0.00 -1.41 0.00 0.00 60.65 59.09 1pqn s ILE 58 Cb 0.00 -1.00 0.07 0.00 0.13 0.00 0.00 42.46 41.66 1pqn s ILE 58 CO 0.04 0.00 0.68 -0.31 -1.91 0.00 0.00 174.94 173.44 1pqn s TYR 59 N -3.34 -0.88 0.30 3.50 2.02 -0.56 -4.59 117.35 113.79 1pqn s TYR 59 Ca 0.03 1.95 -0.21 0.00 -0.37 0.00 0.00 57.07 58.48 1pqn s TYR 59 Cb -0.01 0.42 -0.09 0.00 -0.40 0.00 0.00 41.96 41.88 1pqn s TYR 59 CO -0.10 -0.43 0.82 -0.51 -1.57 0.00 0.00 175.55 173.75 1pqn s LEU 60 N 0.94 4.22 -0.10 -1.29 1.43 -0.60 -2.20 118.68 121.08 1pqn s LEU 60 Ca -0.05 1.55 0.04 0.00 -1.03 0.00 0.00 54.13 54.64 1pqn s LEU 60 Cb -0.05 -3.95 -0.00 0.00 0.03 0.00 0.00 46.19 42.22 1pqn s LEU 60 CO -0.08 -0.10 -0.23 -0.69 0.23 0.00 0.00 176.35 175.47 1pqn s VAL 61 N -1.74 2.12 -0.56 -1.59 1.01 0.12 0.08 120.40 119.84 1pqn s VAL 61 Ca 0.50 -1.00 -0.25 0.00 0.00 0.00 0.00 61.98 61.23 1pqn s VAL 61 Cb -0.15 -1.81 0.04 0.00 0.00 0.00 0.00 36.38 34.46 1pqn s VAL 61 CO 0.20 0.56 1.02 -1.81 0.00 0.00 0.00 175.10 175.07 1pqn s ASP 62 N 0.32 6.37 0.30 3.32 1.11 -1.26 -1.87 116.67 124.96 1pqn s ASP 62 Ca -0.18 -0.20 0.16 0.00 0.18 0.00 0.00 52.55 52.50 1pqn s ASP 62 Cb -0.18 -2.47 0.31 0.00 1.07 0.00 0.00 42.92 41.64 1pqn s ASP 62 CO 0.09 -1.31 1.55 0.40 1.18 0.00 0.00 175.17 177.08 1pqn h ILE 63 N 6.06 0.98 0.11 0.77 1.08 -1.85 -1.09 117.51 123.58 1pqn h ILE 63 Ca -0.26 -2.05 -0.32 0.00 -0.39 0.00 0.00 64.86 61.84 1pqn h ILE 63 Cb 1.07 2.25 -0.01 0.00 -3.07 0.00 0.00 36.82 37.06 1pqn h ILE 63 CO 1.12 0.50 -1.64 0.74 -0.69 0.00 0.00 178.15 178.17 1pqn h THR 64 N 0.00 1.02 0.04 -0.27 2.02 -1.89 -3.36 112.91 110.46 1pqn h THR 64 Ca -0.01 -2.68 -0.24 0.00 0.77 0.00 0.00 66.41 64.25 1pqn h THR 64 Cb 1.21 2.68 0.00 0.00 -1.74 0.00 0.00 68.15 70.31 1pqn h THR 64 CO 0.07 0.80 -1.03 -0.08 0.37 0.00 0.00 175.52 175.64 1pqn h GLU 65 N 0.07 0.39 -5.45 6.66 4.81 -1.97 -3.42 114.58 115.67 1pqn h GLU 65 Ca -0.29 -0.47 -0.64 0.00 -0.13 0.00 0.00 59.36 57.83 1pqn h GLU 65 Cb 2.03 0.15 -0.15 0.00 0.63 0.00 0.00 28.75 31.41 1pqn h GLU 65 CO 0.14 1.15 0.31 0.08 -0.73 0.00 0.00 179.01 179.96 1pqn s VAL 66 N -3.11 4.64 -1.19 0.32 1.01 -0.41 -4.98 120.40 116.68 1pqn s VAL 66 Ca -0.06 -0.04 -0.23 0.00 0.00 0.00 0.00 61.98 61.66 1pqn s VAL 66 Cb 0.08 -4.40 -0.09 0.00 0.00 0.00 0.00 36.38 31.97 1pqn s VAL 66 CO 0.88 -0.92 1.93 -0.81 0.00 0.00 0.00 175.10 176.17 1pqn n PRO 67 N 6.80 1.63 0.00 2.72 -0.04 -1.26 -4.70 135.00 140.14 1pqn n PRO 67 Ca -0.02 -2.48 0.00 0.00 -0.04 0.00 0.00 63.50 60.96 1pqn n PRO 67 Cb 0.47 -3.73 0.00 0.00 -0.04 0.00 0.00 33.50 30.20 1pqn n PRO 67 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1pqn n ASP 68 N 14.28 0.00 -1.87 3.54 8.00 -1.26 -4.64 116.55 134.60 1pqn n ASP 68 Ca 0.45 0.10 -0.11 0.00 0.71 0.00 0.00 54.79 55.94 1pqn n ASP 68 Cb 0.46 -0.20 0.24 0.00 -0.02 0.00 0.00 41.12 41.61 1pqn n ASP 68 CO 0.00 0.00 0.00 0.33 -0.39 0.00 0.00 177.20 177.14 1pqn n PHE 69 N -1.49 2.35 -1.29 1.24 -0.00 -1.26 -5.05 117.46 111.96 1pqn n PHE 69 Ca 0.00 -1.47 0.18 0.00 -0.00 0.00 0.00 57.45 56.15 1pqn n PHE 69 Cb 0.00 -0.72 -0.04 0.00 -0.00 0.00 0.00 39.48 38.71 1pqn n PHE 69 CO 0.00 0.00 0.00 -1.71 -0.00 0.00 0.00 176.76 175.05 1pqn n ASN 70 N -0.69 -7.65 0.26 -2.13 5.15 -1.26 -3.51 115.26 105.43 1pqn n ASN 70 Ca 0.45 0.51 0.17 0.00 -0.60 0.00 0.00 54.58 55.11 1pqn n ASN 70 Cb 1.40 -3.96 0.90 0.00 -0.53 0.00 0.00 39.78 37.59 1pqn n ASN 70 CO 0.00 0.00 0.00 0.11 1.40 0.00 0.00 177.26 178.77 1pqn h LYS 71 N -1.20 0.00 0.00 1.20 6.56 -1.95 -2.13 116.57 119.06 1pqn h LYS 71 Ca 0.02 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.61 1pqn h LYS 71 Cb 1.30 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.96 1pqn h LYS 71 CO 0.01 0.00 0.00 -1.33 -2.06 0.00 0.00 179.45 176.07 1pqn n MET 72 N -2.68 0.00 -0.05 3.15 2.81 -1.23 -3.91 117.12 115.22 1pqn n MET 72 Ca -0.02 0.34 -0.03 0.00 -1.81 0.00 0.00 57.70 56.17 1pqn n MET 72 Cb 0.08 -0.97 -0.10 0.00 -0.71 0.00 0.00 33.22 31.52 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 -0.81 0.00 0.10 2.03 9.36 -1.24 -4.71 117.16 121.89 1pqn n TYR 73 Ca 0.00 0.00 -0.05 0.00 3.32 0.00 0.00 57.90 61.17 1pqn n TYR 73 Cb 0.00 -0.55 -0.03 0.00 -0.63 0.00 0.00 39.34 38.13 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 0.00 -0.28 -7.24 2.98 4.57 -1.49 -3.40 114.58 109.71 1pqn h GLU 74 Ca -0.27 0.02 -0.51 0.00 -1.18 0.00 0.00 59.36 57.42 1pqn h GLU 74 Cb 1.52 0.06 0.12 0.00 -0.16 0.00 0.00 28.75 30.30 1pqn h GLU 74 CO 0.01 -0.19 0.35 -1.17 -1.18 0.00 0.00 179.01 176.83 1pqn s LEU 75 N -5.86 3.23 -1.45 1.64 0.20 -1.15 -3.44 118.68 111.85 1pqn s LEU 75 Ca -0.05 1.97 -0.01 0.00 0.69 0.00 0.00 54.13 56.73 1pqn s LEU 75 Cb 0.01 -4.54 0.00 0.00 -0.43 0.00 0.00 46.19 41.23 1pqn s LEU 75 CO 0.16 -1.89 0.07 0.00 -0.29 0.00 0.00 176.35 174.41 1pqn n TYR 76 N -2.92 -0.94 -3.33 5.38 9.36 -1.26 -4.79 117.16 118.66 1pqn n TYR 76 Ca 0.10 0.06 -0.38 0.00 3.32 0.00 0.00 57.90 61.01 1pqn n TYR 76 Cb 0.52 -3.53 -0.06 0.00 -0.63 0.00 0.00 39.34 35.64 1pqn n TYR 76 CO 0.00 0.00 0.00 -0.51 0.22 0.00 0.00 176.86 176.57 1pqn s ASP 77 N -2.30 6.96 0.00 2.98 1.11 -1.22 -5.04 116.67 119.16 1pqn s ASP 77 Ca 0.04 1.17 0.00 0.00 0.18 0.00 0.00 52.55 53.94 1pqn s ASP 77 Cb -0.02 -2.32 0.00 0.00 1.07 0.00 0.00 42.92 41.65 1pqn s ASP 77 CO 0.04 0.23 0.83 -0.81 1.18 0.00 0.00 175.17 176.64 1pqn n PRO 78 N 1.46 0.00 -3.57 8.23 -0.04 -1.26 -4.79 135.00 135.03 1pqn n PRO 78 Ca -0.09 0.33 0.03 0.00 -0.04 0.00 0.00 63.50 63.72 1pqn n PRO 78 Cb 0.51 -1.33 -0.00 0.00 -0.04 0.00 0.00 33.50 32.64 1pqn n PRO 78 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1pqn s THR 80 N -2.07 0.00 -0.05 0.00 2.01 -0.89 -3.87 115.64 110.78 1pqn s THR 80 Ca 0.14 0.00 0.04 0.00 0.31 0.00 0.00 61.69 62.18 1pqn s THR 80 Cb 0.06 -1.00 -0.00 0.00 0.01 0.00 0.00 72.50 71.57 1pqn s THR 80 CO -0.06 0.00 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.02 1pqn s VAL 81 N 0.88 1.37 -0.15 3.82 1.01 -1.10 -0.50 120.40 125.73 1pqn s VAL 81 Ca -0.04 -0.68 -0.20 0.00 0.00 0.00 0.00 61.98 61.07 1pqn s VAL 81 Cb -0.05 -1.19 0.05 0.00 0.00 0.00 0.00 36.38 35.20 1pqn s VAL 81 CO -0.10 0.40 0.52 -0.04 0.00 0.00 0.00 175.10 175.87 1pqn s MET 82 N 0.11 0.69 0.03 2.72 -1.94 -1.07 -3.94 119.30 115.90 1pqn s MET 82 Ca -0.05 0.52 0.04 0.00 -1.71 0.00 0.00 55.69 54.49 1pqn s MET 82 Cb -0.12 0.33 -0.04 0.00 2.01 0.00 0.00 34.83 37.01 1pqn s MET 82 CO 0.02 -0.13 -0.05 -0.59 -0.01 0.00 0.00 175.02 174.26 1pqn s PHE 83 N -0.18 2.91 0.16 -0.03 -0.71 -0.30 0.23 117.98 120.06 1pqn s PHE 83 Ca -0.04 -0.04 0.11 0.00 -1.04 0.00 0.00 56.93 55.93 1pqn s PHE 83 Cb -0.03 -1.58 -0.04 0.00 -1.21 0.00 0.00 43.02 40.15 1pqn s PHE 83 CO 0.03 0.40 -0.24 -0.06 -1.34 0.00 0.00 175.22 174.01 1pqn s PHE 84 N -1.08 2.34 -0.11 3.49 0.40 0.15 -1.83 117.98 121.33 1pqn s PHE 84 Ca 0.19 -0.36 -0.07 0.00 -0.60 0.00 0.00 56.93 56.09 1pqn s PHE 84 Cb -0.11 -1.21 0.04 0.00 0.51 0.00 0.00 43.02 42.25 1pqn s PHE 84 CO 0.10 0.42 0.28 0.12 0.70 0.00 0.00 175.22 176.84 1pqn s PHE 85 N -1.37 -0.35 -1.63 0.36 2.19 -0.98 -1.93 117.98 114.26 1pqn s PHE 85 Ca 0.18 0.83 -0.09 0.00 0.33 0.00 0.00 56.93 58.18 1pqn s PHE 85 Cb -0.09 0.10 0.08 0.00 -1.31 0.00 0.00 43.02 41.80 1pqn s PHE 85 CO 0.08 -0.21 0.33 2.89 1.83 0.00 0.00 175.22 180.14 1pqn n ARG 86 N 3.72 -1.59 -3.18 10.12 0.00 -1.26 -0.36 116.66 124.11 1pqn n ARG 86 Ca -0.20 0.19 -0.14 0.00 -0.00 0.00 0.00 57.85 57.70 1pqn n ARG 86 Cb 0.55 -4.24 0.07 0.00 -0.00 0.00 0.00 32.46 28.85 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 -2.77 -2.40 -3.94 2.89 5.15 -1.26 -5.03 115.26 107.90 1pqn n ASN 87 Ca -0.16 -0.50 -0.18 0.00 -0.60 0.00 0.00 54.58 53.14 1pqn n ASN 87 Cb 0.61 -4.24 -0.15 0.00 -0.53 0.00 0.00 39.78 35.46 1pqn n ASN 87 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 1pqn s LYS 88 N -5.20 0.68 -0.39 1.20 -0.14 0.51 -5.11 119.74 111.29 1pqn s LYS 88 Ca 0.05 -0.18 -0.26 0.00 -1.36 0.00 0.00 55.97 54.22 1pqn s LYS 88 Cb -0.02 -0.67 0.02 0.00 -1.68 0.00 0.00 37.83 35.47 1pqn s LYS 88 CO 0.59 0.05 0.92 -1.01 -0.76 0.00 0.00 175.35 175.14 1pqn s HIS 89 N 0.32 3.04 0.06 3.18 3.76 -1.26 -2.32 115.29 122.07 1pqn s HIS 89 Ca -0.04 0.68 0.05 0.00 -0.15 0.00 0.00 55.06 55.60 1pqn s HIS 89 Cb -0.08 -3.72 -0.03 0.00 1.11 0.00 0.00 32.58 29.86 1pqn s HIS 89 CO -0.00 -0.89 -0.13 0.42 -0.85 0.00 0.00 174.74 173.29 1pqn s ILE 90 N 3.54 1.04 0.08 0.60 -1.09 -0.76 -5.03 121.20 119.58 1pqn s ILE 90 Ca 0.38 -1.15 0.05 0.00 -2.23 0.00 0.00 60.65 57.70 1pqn s ILE 90 Cb -0.11 -0.99 -0.04 0.00 -1.58 0.00 0.00 42.46 39.74 1pqn s ILE 90 CO 0.20 -0.15 -0.03 -0.04 -1.23 0.00 0.00 174.94 173.69 1pqn s MET 91 N -1.47 2.44 -0.22 2.79 -1.94 -1.26 -1.15 119.30 118.50 1pqn s MET 91 Ca -0.01 -0.87 -0.19 0.00 -1.71 0.00 0.00 55.69 52.91 1pqn s MET 91 Cb -0.09 -2.48 0.06 0.00 2.01 0.00 0.00 34.83 34.33 1pqn s MET 91 CO 0.02 0.54 0.57 -1.50 -0.01 0.00 0.00 175.02 174.64 1pqn s ILE 92 N -1.25 -0.00 0.10 2.53 1.10 -1.25 -4.79 121.20 117.63 1pqn s ILE 92 Ca 0.24 0.01 -0.28 0.00 -0.51 0.00 0.00 60.65 60.11 1pqn s ILE 92 Cb -0.11 -0.81 -0.06 0.00 0.15 0.00 0.00 42.46 41.63 1pqn s ILE 92 CO 0.16 0.00 0.87 1.51 -2.11 0.00 0.00 174.94 175.38 1pqn s ASP 93 N 0.50 7.39 0.26 4.50 -4.77 -1.26 -4.46 116.67 118.83 1pqn s ASP 93 Ca -0.02 1.66 -0.05 0.00 -3.30 0.00 0.00 52.55 50.85 1pqn s ASP 93 Cb -0.04 -2.54 0.31 0.00 -1.09 0.00 0.00 42.92 39.56 1pqn s ASP 93 CO -0.02 -0.01 1.94 -0.07 0.70 0.00 0.00 175.17 177.71 1pqn h LEU 94 N 5.46 1.10 0.00 2.11 3.38 -1.91 -3.44 115.31 122.01 1pqn h LEU 94 Ca -0.44 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 57.50 1pqn h LEU 94 Cb 1.21 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 41.68 1pqn h LEU 94 CO 0.71 0.80 0.00 0.61 0.09 0.00 0.00 178.44 180.65 1pqn n GLY 95 N -1.39 0.02 3.03 0.83 0.00 -1.26 -4.13 105.19 102.29 1pqn n GLY 95 Ca 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.05 1pqn n GLY 95 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1pqn s THR 96 N 0.00 0.14 0.00 2.61 -1.32 -1.26 -4.99 115.64 110.82 1pqn s THR 96 Ca 0.00 -1.15 0.00 0.00 -1.21 0.00 0.00 61.69 59.33 1pqn s THR 96 Cb 0.00 -0.66 0.00 0.00 -1.51 0.00 0.00 72.50 70.33 1pqn s THR 96 CO 0.00 -0.63 0.00 0.61 -2.21 0.00 0.00 174.62 172.39 1pqn n GLY 97 N 1.12 1.83 0.08 6.08 0.00 -1.26 -5.02 105.19 108.02 1pqn n GLY 97 Ca -0.21 0.02 -0.10 0.00 0.00 0.00 0.00 46.02 45.73 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 0.00 0.13 -2.17 1.61 4.21 -2.01 -3.47 115.58 113.89 1pqn h ASN 98 Ca 0.00 -0.17 -0.51 0.00 1.21 0.00 0.00 56.30 56.83 1pqn h ASN 98 Cb 0.00 -0.04 -0.05 0.00 -1.12 0.00 0.00 38.32 37.10 1pqn h ASN 98 CO 0.00 1.14 -0.54 0.20 -1.29 0.00 0.00 177.43 176.94 1pqn s ASN 99 N -6.70 5.35 0.39 5.81 -0.87 -1.26 -4.99 114.94 112.67 1pqn s ASN 99 Ca -0.03 -0.33 0.00 0.00 -1.57 0.00 0.00 52.86 50.93 1pqn s ASN 99 Cb 0.09 -1.29 0.00 0.00 -0.02 0.00 0.00 41.25 40.03 1pqn s ASN 99 CO 0.84 -0.05 0.00 0.59 -2.57 0.00 0.00 177.10 175.90 1pqn n ASN 100 N -1.15 -8.25 -4.51 -1.22 5.03 -1.26 -4.86 115.26 99.04 1pqn n ASN 100 Ca -0.07 1.15 -0.39 0.00 0.87 0.00 0.00 54.58 56.14 1pqn n ASN 100 Cb 0.58 -4.25 0.03 0.00 -1.02 0.00 0.00 39.78 35.12 1pqn n ASN 100 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72 1pqn n LYS 101 N -0.13 0.73 -1.28 3.52 4.76 -1.26 -4.74 118.16 119.76 1pqn n LYS 101 Ca 0.00 0.27 -0.40 0.00 -2.87 0.00 0.00 58.31 55.32 1pqn n LYS 101 Cb 0.00 -1.78 -0.07 0.00 -1.84 0.00 0.00 35.03 31.34 1pqn n LYS 101 CO 0.00 0.00 0.00 -0.89 -1.37 0.00 0.00 177.40 175.14 1pqn n ILE 102 N -1.28 1.57 -0.09 -0.18 5.41 -1.26 -4.42 119.36 119.11 1pqn n ILE 102 Ca 0.11 -1.44 -0.16 0.00 1.00 0.00 0.00 62.75 62.27 1pqn n ILE 102 Cb 0.44 -2.24 -0.14 0.00 -0.71 0.00 0.00 39.64 36.99 1pqn n ILE 102 CO 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 176.55 176.09 1pqn n ASN 103 N 9.52 1.37 -4.89 4.38 0.23 -1.25 -2.71 115.26 121.90 1pqn n ASN 103 Ca 0.48 0.02 -0.34 0.00 -0.53 0.00 0.00 54.58 54.21 1pqn n ASN 103 Cb 0.42 -0.08 -0.05 0.00 -2.08 0.00 0.00 39.78 37.99 1pqn n ASN 103 CO 0.00 0.00 0.00 0.26 -0.93 0.00 0.00 177.26 176.59 1pqn s TRP 104 N -2.53 3.56 -0.04 -2.53 0.52 -1.26 -4.07 118.94 112.59 1pqn s TRP 104 Ca -0.23 0.48 -0.30 0.00 0.02 0.00 0.00 56.10 56.07 1pqn s TRP 104 Cb 0.08 -1.92 0.07 0.00 -1.15 0.00 0.00 33.47 30.54 1pqn s TRP 104 CO 0.71 0.62 0.65 0.00 0.02 0.00 0.00 176.95 178.96 1pqn s ALA 105 N -1.31 -1.70 -0.24 0.98 0.00 -1.26 -4.86 121.76 113.36 1pqn s ALA 105 Ca 0.27 1.23 0.01 0.00 0.00 0.00 0.00 51.96 53.48 1pqn s ALA 105 Cb -0.13 0.03 0.04 0.00 0.00 0.00 0.00 23.12 23.06 1pqn s ALA 105 CO 0.17 -0.37 0.93 0.00 0.00 0.00 0.00 175.76 176.49 1pqn n MET 106 N 0.90 0.12 -0.21 0.00 0.00 -1.26 -4.70 117.12 111.97 1pqn n MET 106 Ca -0.19 -0.50 0.11 0.00 0.00 0.00 0.00 57.70 57.12 1pqn n MET 106 Cb 0.57 0.01 0.26 0.00 0.00 0.00 0.00 33.22 34.06 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 -0.42 2.38 0.00 3.17 4.71 -1.26 -5.06 120.64 124.15 1pqn n GLU 107 Ca -0.22 -2.10 0.00 0.00 -0.01 0.00 0.00 57.16 54.83 1pqn n GLU 107 Cb 0.61 -1.49 0.00 0.00 -1.01 0.00 0.00 31.44 29.55 1pqn n GLU 107 CO 0.00 0.00 0.00 -0.25 0.09 0.00 0.00 177.13 176.97 1pqn n ASP 108 N 1.27 -2.68 -0.42 1.62 8.00 -1.26 -2.60 116.55 120.48 1pqn n ASP 108 Ca 0.19 0.00 0.04 0.00 0.71 0.00 0.00 54.79 55.74 1pqn n ASP 108 Cb 0.54 0.00 0.13 0.00 -0.02 0.00 0.00 41.12 41.77 1pqn n ASP 108 CO 0.00 0.00 0.00 2.29 -0.39 0.00 0.00 177.20 179.10 1pqn n LYS 109 N -0.19 1.53 0.00 -1.24 2.85 -1.26 -3.57 118.16 116.29 1pqn n LYS 109 Ca 0.00 -0.82 0.00 0.00 -1.05 0.00 0.00 58.31 56.44 1pqn n LYS 109 Cb 0.00 -1.19 0.00 0.00 -0.65 0.00 0.00 35.03 33.19 1pqn n LYS 109 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 177.40 178.39 1pqn n GLN 110 N 0.16 0.00 0.10 -1.58 1.13 -1.18 -3.63 117.38 112.38 1pqn n GLN 110 Ca 0.08 0.12 0.09 0.00 -1.94 0.00 0.00 57.00 55.36 1pqn n GLN 110 Cb 0.20 -0.49 0.56 0.00 0.11 0.00 0.00 30.24 30.62 1pqn n GLN 110 CO 0.00 0.00 0.00 1.49 -1.44 0.00 0.00 177.06 177.11 1pqn h GLU 111 N 0.00 0.22 0.83 -1.09 4.57 -1.69 -2.66 114.58 114.75 1pqn h GLU 111 Ca 0.00 -0.01 -0.04 0.00 -1.18 0.00 0.00 59.36 58.13 1pqn h GLU 111 Cb 0.00 -0.05 0.01 0.00 -0.16 0.00 0.00 28.75 28.55 1pqn h GLU 111 CO 0.00 0.14 -0.40 0.52 -1.18 0.00 0.00 179.01 178.10 1pqn h MET 112 N 0.22 -1.07 -1.04 1.92 2.86 -1.71 0.06 114.93 116.17 1pqn h MET 112 Ca 0.12 0.07 0.27 0.00 -2.06 0.00 0.00 59.70 58.10 1pqn h MET 112 Cb 0.19 0.24 -0.10 0.00 0.06 0.00 0.00 31.60 31.99 1pqn h MET 112 CO -0.02 -0.71 0.66 0.28 1.06 0.00 0.00 176.91 178.18 1pqn h VAL 113 N -1.16 0.51 -0.04 -2.22 2.07 -1.55 0.44 116.25 114.30 1pqn h VAL 113 Ca -0.11 -0.15 -0.01 0.00 0.82 0.00 0.00 66.70 67.24 1pqn h VAL 113 Cb 0.86 0.04 -0.00 0.00 -1.52 0.00 0.00 31.29 30.66 1pqn h VAL 113 CO 0.19 0.08 -0.03 -0.78 0.02 0.00 0.00 177.57 177.04 1pqn h ASP 114 N 0.43 0.09 -0.15 0.57 3.58 -1.21 -1.88 116.42 117.85 1pqn h ASP 114 Ca 0.62 -0.47 -0.02 0.00 0.42 0.00 0.00 57.03 57.57 1pqn h ASP 114 Cb 1.48 -0.02 -0.01 0.00 1.72 0.00 0.00 39.33 42.50 1pqn h ASP 114 CO -0.36 0.54 -0.00 -0.29 -2.88 0.00 0.00 179.24 176.26 1pqn h ILE 115 N -0.36 1.25 -0.25 2.25 6.09 0.78 -2.79 117.51 124.48 1pqn h ILE 115 Ca 0.01 -0.84 -0.01 0.00 -1.37 0.00 0.00 64.86 62.66 1pqn h ILE 115 Cb 0.52 1.51 -0.01 0.00 0.47 0.00 0.00 36.82 39.30 1pqn h ILE 115 CO 0.01 0.25 0.13 0.40 -3.07 0.00 0.00 178.15 175.86 1pqn h ILE 116 N 0.01 1.08 -0.51 2.19 2.04 -0.29 -2.11 117.51 119.93 1pqn h ILE 116 Ca 0.04 -0.22 -0.04 0.00 1.00 0.00 0.00 64.86 65.64 1pqn h ILE 116 Cb 0.37 0.76 -0.02 0.00 -0.74 0.00 0.00 36.82 37.19 1pqn h ILE 116 CO 0.01 0.09 0.17 -0.08 0.00 0.00 0.00 178.15 178.34 1pqn h GLU 117 N 0.34 0.78 -0.39 2.37 4.81 -1.14 0.16 114.58 121.51 1pqn h GLU 117 Ca 0.09 -0.16 -0.01 0.00 -0.13 0.00 0.00 59.36 59.15 1pqn h GLU 117 Cb 0.02 -0.12 -0.02 0.00 0.63 0.00 0.00 28.75 29.27 1pqn h GLU 117 CO -0.01 0.72 0.21 1.15 -0.73 0.00 0.00 179.01 180.34 1pqn h THR 118 N 0.69 1.13 0.08 0.32 2.02 -1.13 0.10 112.91 116.12 1pqn h THR 118 Ca 0.16 -0.34 -0.20 0.00 0.77 0.00 0.00 66.41 66.81 1pqn h THR 118 Cb 0.26 0.61 0.02 0.00 -1.74 0.00 0.00 68.15 67.30 1pqn h THR 118 CO -0.01 0.14 -0.82 0.58 0.37 0.00 0.00 175.52 175.79 1pqn h VAL 119 N 0.54 1.43 -0.92 3.16 2.07 -1.18 0.80 116.25 122.15 1pqn h VAL 119 Ca 0.14 -2.33 -0.01 0.00 0.82 0.00 0.00 66.70 65.32 1pqn h VAL 119 Cb 0.03 2.85 -0.04 0.00 -1.52 0.00 0.00 31.29 32.60 1pqn h VAL 119 CO -0.02 0.68 0.52 0.22 0.02 0.00 0.00 177.57 178.98 1pqn h TYR 120 N -0.13 1.25 0.07 1.57 3.20 -0.36 0.84 116.97 123.41 1pqn h TYR 120 Ca -0.12 -0.02 -0.33 0.00 3.14 0.00 0.00 58.73 61.39 1pqn h TYR 120 Cb 1.56 -0.40 -0.03 0.00 1.54 0.00 0.00 36.73 39.40 1pqn h TYR 120 CO 0.16 0.85 -1.84 -2.13 -1.64 0.00 0.00 178.16 173.56 1pqn n ARG 121 N -4.33 0.70 -0.02 1.82 3.00 -0.01 -3.27 116.66 114.54 1pqn n ARG 121 Ca 0.10 0.28 -0.15 0.00 -0.00 0.00 0.00 57.85 58.08 1pqn n ARG 121 Cb 0.09 -1.76 -0.10 0.00 0.00 0.00 0.00 32.46 30.69 1pqn n ARG 121 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.63 178.41 1pqn h GLY 122 N 2.27 0.34 2.00 5.14 0.00 0.74 -3.23 103.07 110.34 1pqn h GLY 122 Ca -0.35 -0.53 -0.03 0.00 0.00 0.00 0.00 47.33 46.43 1pqn h GLY 122 CO 0.09 0.47 -0.12 0.00 0.00 0.00 0.00 176.54 176.97 1pqn h ALA 123 N 0.37 1.03 -0.72 3.60 0.00 0.59 -3.02 119.26 121.11 1pqn h ALA 123 Ca -0.03 -0.11 0.19 0.00 0.00 0.00 0.00 54.91 54.96 1pqn h ALA 123 Cb 1.04 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.78 1pqn h ALA 123 CO 0.07 0.15 0.50 -0.09 0.00 0.00 0.00 179.25 179.89 1pqn h ARG 124 N 0.00 0.10 -3.76 0.00 2.43 -1.56 -3.37 114.38 108.22 1pqn h ARG 124 Ca -0.00 -0.01 -0.47 0.00 -0.81 0.00 0.00 59.98 58.69 1pqn h ARG 124 Cb 0.61 -0.02 -0.38 0.00 -0.42 0.00 0.00 29.97 29.76 1pqn h ARG 124 CO 0.02 0.07 -0.77 0.21 -1.51 0.00 0.00 179.97 177.98 1pqn s LYS 125 N -5.11 0.77 0.00 0.20 2.20 -1.14 -5.11 119.74 111.55 1pqn s LYS 125 Ca -0.06 -0.07 0.00 0.00 -0.36 0.00 0.00 55.97 55.49 1pqn s LYS 125 Cb 0.21 -1.31 0.00 0.00 -1.51 0.00 0.00 37.83 35.21 1pqn s LYS 125 CO 0.75 -0.37 0.00 0.41 -0.36 0.00 0.00 175.35 175.79 1pqn n GLY 126 N 5.09 2.31 2.30 5.54 0.00 -1.26 -4.93 105.19 114.24 1pqn n GLY 126 Ca -0.08 -2.14 0.00 0.00 0.00 0.00 0.00 46.02 43.79 1pqn n GLY 126 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pqn n ARG 127 N -0.83 -5.18 0.00 1.61 1.74 -1.26 -5.18 116.66 107.55 1pqn n ARG 127 Ca 0.00 3.76 0.10 0.00 -0.77 0.00 0.00 57.85 60.94 1pqn n ARG 127 Cb 0.00 -4.63 0.09 0.00 -1.02 0.00 0.00 32.46 26.90 1pqn n ARG 127 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52