#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 1.78 0.00 7.33 6.14 -1.26 -5.02 117.35 126.32 1pqn s TYR 3 Ca 0.00 1.73 0.00 0.00 0.64 0.00 0.00 57.07 59.44 1pqn s TYR 3 Cb 0.00 -3.36 0.00 0.00 0.42 0.00 0.00 41.96 39.02 1pqn s TYR 3 CO 0.00 -2.71 0.00 -1.33 0.64 0.00 0.00 175.55 172.15 1pqn n MET 4 N -3.85 0.00 -1.53 4.97 2.81 -1.26 -4.99 117.12 113.27 1pqn n MET 4 Ca 0.12 0.03 -0.41 0.00 -1.81 0.00 0.00 57.70 55.63 1pqn n MET 4 Cb 0.52 -0.28 0.02 0.00 -0.71 0.00 0.00 33.22 32.76 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 -1.82 1.44 -4.64 4.03 7.99 -1.26 -4.87 117.00 117.87 1pqn n LEU 5 Ca 0.00 0.92 -0.43 0.00 -0.01 0.00 0.00 56.01 56.49 1pqn n LEU 5 Cb 0.00 -1.24 -0.02 0.00 -0.11 0.00 0.00 43.42 42.05 1pqn n LEU 5 CO 0.00 -2.30 1.21 -2.16 -1.51 0.00 0.00 177.39 172.63 1pqn s PRO 6 N -1.93 3.97 0.00 3.23 0.04 -1.26 -5.01 135.00 134.03 1pqn s PRO 6 Ca 0.65 1.53 0.00 0.00 0.04 0.00 0.00 61.00 63.22 1pqn s PRO 6 Cb -0.54 -3.91 0.00 0.00 0.04 0.00 0.00 34.50 30.09 1pqn s PRO 6 CO 0.56 -1.06 0.00 1.58 0.04 0.00 0.00 177.00 178.12 1pqn n HIS 7 N 7.61 -1.26 -3.25 0.56 -0.00 -1.26 -1.98 115.22 115.63 1pqn n HIS 7 Ca 0.16 0.00 -0.02 0.00 0.46 0.00 0.00 57.72 58.32 1pqn n HIS 7 Cb 0.46 0.00 -0.04 0.00 -0.12 0.00 0.00 29.99 30.28 1pqn n HIS 7 CO 0.00 0.00 0.00 -0.51 0.46 0.00 0.00 176.34 176.29 1pqn s LEU 8 N 0.00 -1.06 -0.07 0.27 1.43 0.14 -4.45 118.68 114.94 1pqn s LEU 8 Ca 0.00 0.61 0.04 0.00 -1.03 0.00 0.00 54.13 53.76 1pqn s LEU 8 Cb 0.00 1.71 -0.07 0.00 0.03 0.00 0.00 46.19 47.86 1pqn s LEU 8 CO 0.00 -0.28 -0.00 1.57 0.23 0.00 0.00 176.35 177.87 1pqn n HIS 9 N 5.40 0.00 -3.84 0.29 -0.00 -1.26 -4.03 115.22 111.78 1pqn n HIS 9 Ca -0.02 0.00 -0.36 0.00 0.46 0.00 0.00 57.72 57.79 1pqn n HIS 9 Cb 0.51 -0.31 -0.07 0.00 -0.12 0.00 0.00 29.99 29.99 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 -4.05 6.28 0.47 0.26 0.01 -1.26 -4.64 114.94 112.01 1pqn s ASN 10 Ca -0.05 0.37 0.13 0.00 -0.71 0.00 0.00 52.86 52.60 1pqn s ASN 10 Cb 0.02 -2.06 1.10 0.00 0.41 0.00 0.00 41.25 40.72 1pqn s ASN 10 CO 0.24 0.32 2.08 1.23 -1.51 0.00 0.00 177.10 179.47 1pqn h GLY 11 N 5.61 0.29 1.04 0.66 0.00 -1.95 -1.10 103.07 107.63 1pqn h GLY 11 Ca -0.50 -0.10 -0.04 0.00 0.00 0.00 0.00 47.33 46.69 1pqn h GLY 11 CO 0.64 0.09 0.36 -0.25 0.00 0.00 0.00 176.54 177.38 1pqn h TRP 12 N 0.26 1.21 0.02 5.60 2.91 -1.99 -1.47 115.95 122.49 1pqn h TRP 12 Ca 0.11 -0.08 -0.20 0.00 1.13 0.00 0.00 58.89 59.85 1pqn h TRP 12 Cb 0.14 -0.37 -0.01 0.00 -0.51 0.00 0.00 29.16 28.40 1pqn h TRP 12 CO -0.00 0.90 -0.92 1.96 -1.03 0.00 0.00 178.44 179.34 1pqn h GLN 13 N 1.18 0.14 0.61 2.65 7.50 -1.75 -2.55 115.11 122.89 1pqn h GLN 13 Ca 0.28 -0.17 -0.03 0.00 0.50 0.00 0.00 58.65 59.22 1pqn h GLN 13 Cb 0.18 0.05 0.01 0.00 0.05 0.00 0.00 27.48 27.77 1pqn h GLN 13 CO -0.03 0.96 -0.29 0.28 -1.50 0.00 0.00 178.83 178.25 1pqn h VAL 14 N 0.07 0.00 -0.70 -0.54 2.07 -0.90 0.38 116.25 116.64 1pqn h VAL 14 Ca -0.04 -0.17 0.03 0.00 0.82 0.00 0.00 66.70 67.33 1pqn h VAL 14 Cb 1.58 0.00 -0.04 0.00 -1.52 0.00 0.00 31.29 31.32 1pqn h VAL 14 CO 0.14 0.00 0.46 -0.78 0.02 0.00 0.00 177.57 177.41 1pqn h ASP 15 N -1.00 0.74 0.50 0.57 1.82 -1.41 -1.30 116.42 116.34 1pqn h ASP 15 Ca -0.08 -0.01 -0.13 0.00 -0.39 0.00 0.00 57.03 56.41 1pqn h ASP 15 Cb 0.63 -0.18 -0.02 0.00 0.68 0.00 0.00 39.33 40.45 1pqn h ASP 15 CO 0.14 0.52 -0.59 1.56 -1.61 0.00 0.00 179.24 179.26 1pqn h GLN 16 N 0.87 0.10 -0.64 0.28 1.08 -1.44 -2.58 115.11 112.78 1pqn h GLN 16 Ca 0.27 -0.07 -0.02 0.00 -1.45 0.00 0.00 58.65 57.39 1pqn h GLN 16 Cb 0.01 0.01 -0.03 0.00 -0.05 0.00 0.00 27.48 27.42 1pqn h GLN 16 CO -0.07 0.66 0.33 0.00 -0.95 0.00 0.00 178.83 178.80 1pqn h ALA 17 N 1.32 0.82 0.12 3.87 0.00 0.96 0.82 119.26 127.18 1pqn h ALA 17 Ca -0.01 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 1pqn h ALA 17 Cb 1.07 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.60 1pqn h ALA 17 CO 0.08 0.35 -0.06 0.82 0.00 0.00 0.00 179.25 180.45 1pqn h ILE 18 N 0.87 1.05 0.00 0.00 2.04 -1.45 -3.18 117.51 116.85 1pqn h ILE 18 Ca 0.22 -1.12 -0.00 0.00 1.00 0.00 0.00 64.86 64.96 1pqn h ILE 18 Cb 0.07 1.71 -0.00 0.00 -0.74 0.00 0.00 36.82 37.86 1pqn h ILE 18 CO -0.03 0.25 -0.01 -0.07 0.00 0.00 0.00 178.15 178.29 1pqn h LEU 19 N -0.73 0.00 0.00 1.44 -0.00 -1.43 -3.30 115.31 111.28 1pqn h LEU 19 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.86 1pqn h LEU 19 Cb 0.54 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.20 1pqn h LEU 19 CO 0.03 0.01 0.00 -1.20 -0.00 0.00 0.00 178.44 177.27 1pqn n SER 20 N -3.11 0.00 -4.54 -0.43 7.64 0.29 -3.89 113.62 109.58 1pqn n SER 20 Ca -0.00 0.90 -0.42 0.00 1.01 0.00 0.00 58.87 60.36 1pqn n SER 20 Cb 0.26 -0.40 -0.02 0.00 -1.01 0.00 0.00 64.21 63.03 1pqn n SER 20 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 1pqn s GLU 21 N -2.61 3.67 -0.40 1.43 0.41 -1.24 -4.79 118.70 115.15 1pqn s GLU 21 Ca 0.00 -1.41 0.04 0.00 -0.41 0.00 0.00 54.97 53.19 1pqn s GLU 21 Cb 0.00 -5.30 0.60 0.00 -1.78 0.00 0.00 34.13 27.65 1pqn s GLU 21 CO 0.00 -2.13 1.83 0.39 -0.49 0.00 0.00 175.26 174.86 1pqn n GLU 22 N 8.31 2.14 -0.11 1.61 1.02 -1.25 -4.23 120.64 128.14 1pqn n GLU 22 Ca 0.34 -2.71 -0.15 0.00 -0.02 0.00 0.00 57.16 54.62 1pqn n GLU 22 Cb 0.50 -2.06 -0.14 0.00 -0.02 0.00 0.00 31.44 29.72 1pqn n GLU 22 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 1pqn n ASP 23 N -0.97 1.18 0.00 1.62 9.92 -1.26 -5.00 116.55 122.04 1pqn n ASP 23 Ca 0.54 -0.05 0.00 0.00 -0.53 0.00 0.00 54.79 54.75 1pqn n ASP 23 Cb 1.56 0.13 0.00 0.00 -0.64 0.00 0.00 41.12 42.16 1pqn n ASP 23 CO 0.00 0.00 0.00 -1.14 0.13 0.00 0.00 177.20 176.19 1pqn n ARG 24 N -3.07 0.00 -4.11 -1.24 0.63 -1.23 -4.93 116.66 102.71 1pqn n ARG 24 Ca -0.39 0.00 -0.15 0.00 -0.92 0.00 0.00 57.85 56.39 1pqn n ARG 24 Cb 1.06 0.00 -0.05 0.00 0.45 0.00 0.00 32.46 33.92 1pqn n ARG 24 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 1pqn s VAL 25 N 0.10 0.00 -0.20 5.15 1.01 -1.07 -4.82 120.40 120.56 1pqn s VAL 25 Ca 0.00 -1.66 -0.05 0.00 0.00 0.00 0.00 61.98 60.27 1pqn s VAL 25 Cb 0.00 -2.57 0.10 0.00 0.00 0.00 0.00 36.38 33.91 1pqn s VAL 25 CO 0.00 0.00 0.35 -0.69 0.00 0.00 0.00 175.10 174.76 1pqn s VAL 26 N -3.28 -0.55 0.24 2.92 1.01 -0.39 -2.62 120.40 117.73 1pqn s VAL 26 Ca 0.32 0.08 -0.21 0.00 0.00 0.00 0.00 61.98 62.17 1pqn s VAL 26 Cb 0.01 -0.67 -0.09 0.00 0.00 0.00 0.00 36.38 35.63 1pqn s VAL 26 CO 0.20 -0.02 0.77 -0.69 0.00 0.00 0.00 175.10 175.36 1pqn s VAL 27 N 2.52 4.50 -0.12 2.92 1.01 0.14 0.22 120.40 131.59 1pqn s VAL 27 Ca 0.05 1.39 -0.02 0.00 0.00 0.00 0.00 61.98 63.40 1pqn s VAL 27 Cb -0.14 -3.89 0.04 0.00 0.00 0.00 0.00 36.38 32.39 1pqn s VAL 27 CO -0.13 0.20 0.03 -0.63 0.00 0.00 0.00 175.10 174.58 1pqn s ILE 28 N -1.53 0.27 0.15 2.22 -1.09 -0.78 -1.82 121.20 118.62 1pqn s ILE 28 Ca 0.44 -0.06 -0.21 0.00 -2.23 0.00 0.00 60.65 58.59 1pqn s ILE 28 Cb -0.17 -0.62 -0.08 0.00 -1.58 0.00 0.00 42.46 40.02 1pqn s ILE 28 CO 0.22 0.04 0.68 -0.60 -1.23 0.00 0.00 174.94 174.04 1pqn s ARG 29 N 2.00 4.32 -0.01 2.79 6.06 -0.15 -2.60 118.95 131.36 1pqn s ARG 29 Ca 0.03 0.89 0.07 0.00 -2.50 0.00 0.00 55.73 54.22 1pqn s ARG 29 Cb -0.14 -3.12 -0.02 0.00 0.06 0.00 0.00 34.95 31.72 1pqn s ARG 29 CO -0.06 0.54 -0.23 -0.06 -2.50 0.00 0.00 175.30 172.99 1pqn s PHE 30 N -1.26 2.44 0.00 5.12 0.08 0.67 0.23 117.98 125.26 1pqn s PHE 30 Ca 0.36 -0.35 0.00 0.00 0.12 0.00 0.00 56.93 57.05 1pqn s PHE 30 Cb -0.20 -1.50 0.00 0.00 -0.57 0.00 0.00 43.02 40.75 1pqn s PHE 30 CO 0.22 0.07 0.00 0.41 -0.10 0.00 0.00 175.22 175.82 1pqn n GLY 31 N 2.19 0.60 3.34 4.36 0.00 -0.83 -1.39 105.19 113.46 1pqn n GLY 31 Ca -0.16 -0.80 -0.13 0.00 0.00 0.00 0.00 46.02 44.92 1pqn n GLY 31 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1pqn s HIS 32 N 0.00 -0.49 0.18 1.61 2.46 -1.26 -0.69 115.29 117.11 1pqn s HIS 32 Ca 0.00 1.18 -0.13 0.00 0.47 0.00 0.00 55.06 56.58 1pqn s HIS 32 Cb 0.00 0.17 0.09 0.00 -0.13 0.00 0.00 32.58 32.71 1pqn s HIS 32 CO 0.00 -0.23 1.84 0.22 -2.47 0.00 0.00 174.74 174.09 1pqn h ASP 33 N 5.47 0.69 -0.06 9.88 1.82 -1.95 -1.80 116.42 130.46 1pqn h ASP 33 Ca -0.27 -0.04 0.02 0.00 -0.39 0.00 0.00 57.03 56.35 1pqn h ASP 33 Cb 1.18 -0.17 -0.00 0.00 0.68 0.00 0.00 39.33 41.01 1pqn h ASP 33 CO 0.23 0.52 0.05 -0.25 -1.61 0.00 0.00 179.24 178.18 1pqn h TRP 34 N 0.80 0.00 -3.82 0.28 2.91 -1.98 -3.39 115.95 110.76 1pqn h TRP 34 Ca 0.22 0.00 -0.56 0.00 1.13 0.00 0.00 58.89 59.67 1pqn h TRP 34 Cb -0.06 0.00 0.15 0.00 -0.51 0.00 0.00 29.16 28.74 1pqn h TRP 34 CO -0.03 0.00 0.44 -3.47 -1.03 0.00 0.00 178.44 174.35 1pqn n ASP 35 N -4.27 2.04 -0.13 2.65 2.03 -0.68 -4.91 116.55 113.29 1pqn n ASP 35 Ca -0.02 0.93 -0.10 0.00 0.52 0.00 0.00 54.79 56.13 1pqn n ASP 35 Cb 0.15 -1.51 -0.01 0.00 -0.72 0.00 0.00 41.12 39.03 1pqn n ASP 35 CO 0.00 0.00 0.00 1.55 -1.92 0.00 0.00 177.20 176.83 1pqn h PRO 36 N 1.14 0.62 -0.73 -0.67 0.13 -1.86 -2.75 132.00 127.88 1pqn h PRO 36 Ca -0.50 -0.15 0.12 0.00 -0.87 0.00 0.00 66.00 64.60 1pqn h PRO 36 Cb 1.33 -0.08 -0.05 0.00 0.13 0.00 0.00 31.00 32.33 1pqn h PRO 36 CO 0.55 0.66 0.48 1.15 -0.23 0.00 0.00 178.00 180.61 1pqn h THR 37 N 0.47 0.87 -0.09 1.56 2.02 -1.89 0.73 112.91 116.59 1pqn h THR 37 Ca 0.12 -0.18 -0.14 0.00 0.77 0.00 0.00 66.41 66.99 1pqn h THR 37 Cb 0.33 0.31 -0.01 0.00 -1.74 0.00 0.00 68.15 67.03 1pqn h THR 37 CO 0.00 0.09 -0.55 0.00 0.37 0.00 0.00 175.52 175.44 1pqn h MET 39 N 0.20 0.52 -0.11 0.00 2.86 -0.61 -1.44 114.93 116.35 1pqn h MET 39 Ca 0.00 -0.17 -0.16 0.00 -2.06 0.00 0.00 59.70 57.31 1pqn h MET 39 Cb 1.03 -0.04 -0.01 0.00 0.06 0.00 0.00 31.60 32.64 1pqn h MET 39 CO 0.09 0.68 -0.61 0.87 1.06 0.00 0.00 176.91 178.99 1pqn h LYS 40 N 0.47 0.37 -0.08 1.72 1.79 -1.28 -1.37 116.57 118.18 1pqn h LYS 40 Ca 0.08 -0.26 -0.17 0.00 -2.18 0.00 0.00 60.65 58.12 1pqn h LYS 40 Cb 0.58 0.04 -0.01 0.00 -1.58 0.00 0.00 32.23 31.26 1pqn h LYS 40 CO 0.04 0.87 -0.67 1.98 -1.08 0.00 0.00 179.45 180.59 1pqn h MET 41 N 0.27 0.35 -0.03 3.15 4.05 -1.23 -2.83 114.93 118.66 1pqn h MET 41 Ca -0.01 -0.26 -0.06 0.00 -0.28 0.00 0.00 59.70 59.09 1pqn h MET 41 Cb 1.14 0.05 0.00 0.00 -0.80 0.00 0.00 31.60 31.99 1pqn h MET 41 CO 0.10 0.89 -0.22 -0.44 0.23 0.00 0.00 176.91 177.47 1pqn h ASP 42 N 0.25 0.25 -0.70 1.39 3.32 -1.19 0.21 116.42 119.95 1pqn h ASP 42 Ca -0.02 -0.69 0.09 0.00 0.02 0.00 0.00 57.03 56.44 1pqn h ASP 42 Cb 1.21 -0.08 -0.05 0.00 0.22 0.00 0.00 39.33 40.64 1pqn h ASP 42 CO 0.11 0.90 0.46 1.05 -1.72 0.00 0.00 179.24 180.04 1pqn h GLU 43 N -0.38 0.57 0.05 3.56 4.11 -1.30 -1.43 114.58 119.76 1pqn h GLU 43 Ca -0.02 -0.03 -0.28 0.00 0.07 0.00 0.00 59.36 59.10 1pqn h GLU 43 Cb 0.91 -0.13 -0.03 0.00 0.50 0.00 0.00 28.75 30.00 1pqn h GLU 43 CO 0.05 0.37 -1.48 -0.24 0.07 0.00 0.00 179.01 177.78 1pqn h VAL 44 N 0.58 1.16 -0.52 -1.06 3.04 -1.51 -3.37 116.25 114.58 1pqn h VAL 44 Ca 0.32 -2.89 0.10 0.00 -1.01 0.00 0.00 66.70 63.22 1pqn h VAL 44 Cb 0.47 2.66 -0.10 0.00 -2.01 0.00 0.00 31.29 32.31 1pqn h VAL 44 CO -0.11 0.75 -0.16 -0.07 -1.01 0.00 0.00 177.57 176.97 1pqn h LEU 45 N 0.03 -0.59 -1.85 3.16 3.38 0.53 0.49 115.31 120.46 1pqn h LEU 45 Ca -0.21 0.17 0.11 0.00 0.09 0.00 0.00 57.88 58.03 1pqn h LEU 45 Cb 1.96 0.36 -0.02 0.00 0.09 0.00 0.00 40.66 43.04 1pqn h LEU 45 CO 0.12 -0.20 0.33 0.22 0.09 0.00 0.00 178.44 179.00 1pqn h TYR 46 N -0.04 0.18 0.00 1.13 3.20 -1.65 0.91 116.97 120.69 1pqn h TYR 46 Ca 0.25 0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.12 1pqn h TYR 46 Cb 0.42 -0.06 0.00 0.00 1.54 0.00 0.00 36.73 38.63 1pqn h TYR 46 CO -0.47 0.08 -1.00 0.45 -1.64 0.00 0.00 178.16 175.59 1pqn n SER 47 N -4.44 0.84 -0.60 -2.11 2.88 0.50 -4.11 113.62 106.58 1pqn n SER 47 Ca 0.08 0.31 0.06 0.00 -1.33 0.00 0.00 58.87 57.99 1pqn n SER 47 Cb 0.43 0.45 0.19 0.00 -0.75 0.00 0.00 64.21 64.53 1pqn n SER 47 CO 0.00 0.00 0.00 2.30 -1.23 0.00 0.00 175.04 176.11 1pqn n ILE 48 N -2.65 2.05 0.00 2.46 -6.64 0.14 -4.71 119.36 110.01 1pqn n ILE 48 Ca 0.00 -3.03 0.00 0.00 -1.77 0.00 0.00 62.75 57.95 1pqn n ILE 48 Cb 0.55 -0.17 0.00 0.00 -1.44 0.00 0.00 39.64 38.57 1pqn n ILE 48 CO 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 176.55 174.78 1pqn n ALA 49 N -1.06 0.87 -0.23 -1.28 0.00 0.30 -4.64 120.51 114.47 1pqn n ALA 49 Ca 0.18 -0.02 0.32 0.00 0.00 0.00 0.00 53.44 53.92 1pqn n ALA 49 Cb 0.71 0.00 0.71 0.00 0.00 0.00 0.00 19.45 20.87 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 -0.12 0.00 4.81 -1.80 0.54 114.58 118.01 1pqn h GLU 50 Ca 0.00 0.00 0.04 0.00 -0.13 0.00 0.00 59.36 59.27 1pqn h GLU 50 Cb 0.00 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.38 1pqn h GLU 50 CO 0.00 0.00 0.11 0.87 -0.73 0.00 0.00 179.01 179.26 1pqn h LYS 51 N 0.00 0.00 0.00 1.92 1.57 -1.84 -2.81 116.57 115.41 1pqn h LYS 51 Ca 0.49 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.27 1pqn h LYS 51 Cb 2.15 0.00 0.00 0.00 0.08 0.00 0.00 32.23 34.46 1pqn h LYS 51 CO -0.01 0.00 -0.02 1.33 -0.57 0.00 0.00 179.45 180.18 1pqn n VAL 52 N -4.07 0.46 -0.55 0.50 0.24 0.16 -5.10 118.33 109.98 1pqn n VAL 52 Ca -0.00 -0.47 -0.24 0.00 -2.04 0.00 0.00 64.34 61.59 1pqn n VAL 52 Cb 0.23 0.73 0.17 0.00 -1.47 0.00 0.00 33.84 33.50 1pqn n VAL 52 CO 0.00 0.00 0.00 2.29 -2.14 0.00 0.00 176.83 176.98 1pqn n LYS 53 N -0.25 -2.26 0.00 7.34 -0.00 0.18 -1.24 118.16 121.93 1pqn n LYS 53 Ca 0.01 -0.66 0.00 0.00 -0.00 0.00 0.00 58.31 57.65 1pqn n LYS 53 Cb 0.42 -1.58 0.00 0.00 -0.00 0.00 0.00 35.03 33.87 1pqn n LYS 53 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.40 175.69 1pqn n ASN 54 N -1.72 0.00 -0.09 -5.58 2.85 -1.26 -4.07 115.26 105.38 1pqn n ASN 54 Ca 0.05 0.00 -0.17 0.00 -0.11 0.00 0.00 54.58 54.35 1pqn n ASN 54 Cb 0.47 0.00 -0.10 0.00 1.24 0.00 0.00 39.78 41.39 1pqn n ASN 54 CO 0.00 0.00 0.00 -0.26 -2.11 0.00 0.00 177.26 174.89 1pqn h PHE 55 N 0.00 0.00 -3.43 1.20 -1.00 -1.91 -3.46 116.94 108.33 1pqn h PHE 55 Ca 0.00 0.00 -0.65 0.00 2.81 0.00 0.00 57.97 60.13 1pqn h PHE 55 Cb 0.00 0.00 -0.24 0.00 3.61 0.00 0.00 35.95 39.32 1pqn h PHE 55 CO 0.00 1.12 -0.67 0.00 -1.61 0.00 0.00 178.31 177.15 1pqn s ALA 56 N -2.41 3.00 -0.05 2.45 0.00 -0.37 -2.61 121.76 121.76 1pqn s ALA 56 Ca -0.24 -1.01 0.05 0.00 0.00 0.00 0.00 51.96 50.76 1pqn s ALA 56 Cb 0.04 -1.75 -0.00 0.00 0.00 0.00 0.00 23.12 21.40 1pqn s ALA 56 CO 0.52 -0.17 -0.20 0.14 0.00 0.00 0.00 175.76 176.05 1pqn s VAL 57 N 1.04 1.63 0.29 0.00 -7.23 -1.08 -3.79 120.40 111.27 1pqn s VAL 57 Ca 0.02 -0.82 0.08 0.00 -1.81 0.00 0.00 61.98 59.45 1pqn s VAL 57 Cb -0.14 -1.40 -0.04 0.00 0.56 0.00 0.00 36.38 35.36 1pqn s VAL 57 CO 0.01 0.46 0.16 -0.63 -0.31 0.00 0.00 175.10 174.80 1pqn s ILE 58 N 0.05 3.69 0.29 -0.62 1.01 -1.26 0.26 121.20 124.62 1pqn s ILE 58 Ca -0.06 -1.58 -0.18 0.00 0.00 0.00 0.00 60.65 58.83 1pqn s ILE 58 Cb -0.13 -3.13 0.02 0.00 0.01 0.00 0.00 42.46 39.23 1pqn s ILE 58 CO 0.03 -0.28 0.68 -0.31 0.00 0.00 0.00 174.94 175.06 1pqn s TYR 59 N -2.28 -0.02 -0.10 3.97 1.51 -0.76 -4.73 117.35 114.95 1pqn s TYR 59 Ca 0.35 -0.44 0.04 0.00 -1.01 0.00 0.00 57.07 56.01 1pqn s TYR 59 Cb -0.06 0.60 0.00 0.00 -0.11 0.00 0.00 41.96 42.40 1pqn s TYR 59 CO 0.24 -1.23 -0.22 -0.51 -1.11 0.00 0.00 175.55 172.71 1pqn s LEU 60 N -2.96 2.03 -0.12 -1.29 1.02 -0.84 -0.98 118.68 115.54 1pqn s LEU 60 Ca 0.14 -0.52 0.02 0.00 0.02 0.00 0.00 54.13 53.79 1pqn s LEU 60 Cb -0.05 -1.33 -0.00 0.00 0.02 0.00 0.00 46.19 44.83 1pqn s LEU 60 CO 0.08 0.14 -0.20 -0.69 0.02 0.00 0.00 176.35 175.71 1pqn s VAL 61 N 0.38 2.43 -0.39 -1.59 1.01 0.14 0.23 120.40 122.61 1pqn s VAL 61 Ca -0.18 -0.88 -0.19 0.00 0.00 0.00 0.00 61.98 60.72 1pqn s VAL 61 Cb -0.18 -1.97 0.01 0.00 0.00 0.00 0.00 36.38 34.24 1pqn s VAL 61 CO 0.08 0.54 0.55 -1.81 0.00 0.00 0.00 175.10 174.47 1pqn s ASP 62 N 0.39 6.31 -1.16 3.32 1.01 -1.26 -1.96 116.67 123.33 1pqn s ASP 62 Ca -0.15 -0.21 -0.08 0.00 0.71 0.00 0.00 52.55 52.83 1pqn s ASP 62 Cb -0.17 -2.28 -0.05 0.00 1.01 0.00 0.00 42.92 41.43 1pqn s ASP 62 CO 0.07 -0.60 2.91 0.00 0.21 0.00 0.00 175.17 177.76 1pqn n ILE 63 N 5.58 4.25 0.00 0.77 0.13 0.13 -2.60 119.36 127.62 1pqn n ILE 63 Ca -0.04 -2.90 0.00 0.00 -1.10 0.00 0.00 62.75 58.72 1pqn n ILE 63 Cb 0.48 -2.27 0.00 0.00 -0.84 0.00 0.00 39.64 37.01 1pqn n ILE 63 CO 0.00 0.00 0.00 0.41 2.80 0.00 0.00 176.55 179.76 1pqn n THR 64 N 2.65 0.00 -0.02 9.51 -1.04 -1.26 -4.95 114.28 119.18 1pqn n THR 64 Ca 0.66 0.00 -0.10 0.00 -2.04 0.00 0.00 64.05 62.57 1pqn n THR 64 Cb 0.38 0.00 -0.14 0.00 -1.82 0.00 0.00 70.33 68.75 1pqn n THR 64 CO 0.00 0.00 0.00 1.21 -0.64 0.00 0.00 175.07 175.64 1pqn n GLU 65 N -1.93 0.65 -3.03 -2.82 4.07 -1.24 -4.88 120.64 111.47 1pqn n GLU 65 Ca 0.00 0.30 -0.40 0.00 -0.06 0.00 0.00 57.16 57.00 1pqn n GLU 65 Cb 0.00 -1.79 -0.05 0.00 -0.06 0.00 0.00 31.44 29.54 1pqn n GLU 65 CO 0.00 0.00 0.00 0.08 -0.06 0.00 0.00 177.13 177.15 1pqn s VAL 66 N -2.60 4.69 -0.60 6.31 1.01 -1.07 -4.99 120.40 123.15 1pqn s VAL 66 Ca -0.06 1.57 -0.26 0.00 0.00 0.00 0.00 61.98 63.22 1pqn s VAL 66 Cb 0.08 -4.08 -0.03 0.00 0.00 0.00 0.00 36.38 32.35 1pqn s VAL 66 CO 0.82 0.41 1.92 -2.16 0.00 0.00 0.00 175.10 176.09 1pqn s PRO 67 N -0.34 2.57 0.43 2.72 0.04 -1.26 -4.85 135.00 134.31 1pqn s PRO 67 Ca 0.36 0.68 -0.02 0.00 0.04 0.00 0.00 61.00 62.07 1pqn s PRO 67 Cb -0.21 -4.42 0.09 0.00 0.04 0.00 0.00 34.50 30.01 1pqn s PRO 67 CO 0.23 -2.80 0.59 -0.40 0.04 0.00 0.00 177.00 174.65 1pqn n ASP 68 N 13.12 0.61 -3.34 6.66 5.75 -1.26 -5.01 116.55 133.07 1pqn n ASP 68 Ca 0.22 -1.56 -0.25 0.00 -0.01 0.00 0.00 54.79 53.20 1pqn n ASP 68 Cb 0.52 -0.40 -0.09 0.00 -1.03 0.00 0.00 41.12 40.12 1pqn n ASP 68 CO 0.00 0.00 0.00 -0.36 -0.11 0.00 0.00 177.20 176.73 1pqn s PHE 69 N -1.80 0.84 -0.08 2.11 0.40 -1.26 -4.91 117.98 113.29 1pqn s PHE 69 Ca 0.38 -2.15 0.07 0.00 -0.60 0.00 0.00 56.93 54.62 1pqn s PHE 69 Cb -0.02 -0.81 0.15 0.00 0.51 0.00 0.00 43.02 42.86 1pqn s PHE 69 CO 0.25 -0.87 1.13 0.09 0.70 0.00 0.00 175.22 176.53 1pqn n ASN 70 N 2.90 -0.76 -1.76 1.36 3.02 -1.26 -4.97 115.26 113.79 1pqn n ASN 70 Ca 0.28 -2.04 -0.19 0.00 -0.03 0.00 0.00 54.58 52.59 1pqn n ASN 70 Cb 0.48 0.28 -0.07 0.00 -0.61 0.00 0.00 39.78 39.87 1pqn n ASN 70 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1pqn n LYS 71 N -0.28 -1.51 -2.50 3.52 4.76 -1.26 -1.64 118.16 119.25 1pqn n LYS 71 Ca -0.21 1.10 -0.15 0.00 -2.87 0.00 0.00 58.31 56.18 1pqn n LYS 71 Cb 0.79 -5.53 -0.01 0.00 -1.84 0.00 0.00 35.03 28.45 1pqn n LYS 71 CO 0.00 0.00 0.00 -1.33 -1.37 0.00 0.00 177.40 174.70 1pqn n MET 72 N -2.44 -2.27 0.08 1.97 2.81 -1.26 -4.76 117.12 111.25 1pqn n MET 72 Ca -0.20 0.70 0.00 0.00 -1.81 0.00 0.00 57.70 56.38 1pqn n MET 72 Cb 0.65 -5.33 0.00 0.00 -0.71 0.00 0.00 33.22 27.83 1pqn n MET 72 CO 0.00 0.00 0.00 0.66 1.51 0.00 0.00 175.97 178.14 1pqn n TYR 73 N -3.60 -1.03 -0.18 2.03 4.01 -0.65 -4.86 117.16 112.89 1pqn n TYR 73 Ca -0.16 0.18 -0.01 0.00 -0.16 0.00 0.00 57.90 57.75 1pqn n TYR 73 Cb 0.63 0.25 0.07 0.00 -0.31 0.00 0.00 39.34 39.98 1pqn n TYR 73 CO 0.00 0.00 0.00 1.49 -0.46 0.00 0.00 176.86 177.89 1pqn h GLU 74 N 0.00 0.11 -4.39 -0.72 4.57 -1.76 -3.13 114.58 109.25 1pqn h GLU 74 Ca 0.00 -0.01 -0.75 0.00 -1.18 0.00 0.00 59.36 57.43 1pqn h GLU 74 Cb 0.06 -0.02 -0.18 0.00 -0.16 0.00 0.00 28.75 28.45 1pqn h GLU 74 CO 0.00 0.07 1.49 1.28 -1.18 0.00 0.00 179.01 180.67 1pqn n LEU 75 N -5.26 5.59 -1.60 1.64 4.77 -1.26 -4.57 117.00 116.31 1pqn n LEU 75 Ca 0.07 -4.53 0.03 0.00 -0.03 0.00 0.00 56.01 51.55 1pqn n LEU 75 Cb 0.30 -1.58 0.03 0.00 -2.33 0.00 0.00 43.42 39.85 1pqn n LEU 75 CO 0.13 0.92 0.07 0.00 -1.33 0.00 0.00 177.39 177.18 1pqn n TYR 76 N 5.07 0.16 -3.02 -1.77 9.36 -1.18 -4.93 117.16 120.85 1pqn n TYR 76 Ca 0.37 -0.75 -0.30 0.00 3.32 0.00 0.00 57.90 60.55 1pqn n TYR 76 Cb 0.41 -0.17 -0.03 0.00 -0.63 0.00 0.00 39.34 38.92 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 -2.28 6.49 0.17 2.98 1.47 -1.26 -5.01 116.67 119.22 1pqn s ASP 77 Ca 0.34 0.98 -0.13 0.00 1.18 0.00 0.00 52.55 54.92 1pqn s ASP 77 Cb 0.38 -2.26 0.06 0.00 -0.34 0.00 0.00 42.92 40.76 1pqn s ASP 77 CO -0.15 -0.34 1.72 1.55 0.68 0.00 0.00 175.17 178.64 1pqn h PRO 78 N 1.36 0.83 -1.13 2.11 0.13 -1.93 -3.44 132.00 129.93 1pqn h PRO 78 Ca -0.47 -0.15 0.25 0.00 -0.87 0.00 0.00 66.00 64.76 1pqn h PRO 78 Cb 1.19 -0.14 -0.25 0.00 0.13 0.00 0.00 31.00 31.93 1pqn h PRO 78 CO 0.64 0.72 0.92 0.00 -0.23 0.00 0.00 178.00 180.05 1pqn s THR 80 N -1.38 0.00 0.09 0.00 -1.32 -0.48 -4.18 115.64 108.37 1pqn s THR 80 Ca 0.09 0.00 0.06 0.00 -1.21 0.00 0.00 61.69 60.62 1pqn s THR 80 Cb -0.01 -1.00 -0.04 0.00 -1.51 0.00 0.00 72.50 69.94 1pqn s THR 80 CO -0.06 0.00 -0.05 -0.69 -2.21 0.00 0.00 174.62 171.61 1pqn s VAL 81 N -0.87 3.71 -0.24 5.08 1.01 -1.25 -0.24 120.40 127.60 1pqn s VAL 81 Ca 0.07 -1.09 -0.13 0.00 0.00 0.00 0.00 61.98 60.83 1pqn s VAL 81 Cb -0.01 -2.74 0.07 0.00 0.00 0.00 0.00 36.38 33.70 1pqn s VAL 81 CO -0.08 0.14 0.59 -0.04 0.00 0.00 0.00 175.10 175.71 1pqn s MET 82 N -2.19 0.59 0.43 2.72 -1.94 -1.07 -3.83 119.30 114.01 1pqn s MET 82 Ca 0.23 1.07 -0.22 0.00 -1.71 0.00 0.00 55.69 55.06 1pqn s MET 82 Cb -0.11 0.08 -0.09 0.00 2.01 0.00 0.00 34.83 36.72 1pqn s MET 82 CO 0.15 -0.15 1.01 -0.06 -0.01 0.00 0.00 175.02 175.96 1pqn s PHE 83 N 1.56 3.24 -0.02 -0.03 0.40 -0.49 -1.86 117.98 120.78 1pqn s PHE 83 Ca -0.10 1.63 0.01 0.00 -0.60 0.00 0.00 56.93 57.87 1pqn s PHE 83 Cb -0.06 -3.01 0.02 0.00 0.51 0.00 0.00 43.02 40.48 1pqn s PHE 83 CO -0.17 -0.45 -0.01 -0.06 0.70 0.00 0.00 175.22 175.23 1pqn s PHE 84 N -1.90 0.33 -0.02 0.36 0.40 0.13 -1.63 117.98 115.65 1pqn s PHE 84 Ca 0.61 -0.02 -0.09 0.00 -0.60 0.00 0.00 56.93 56.83 1pqn s PHE 84 Cb -0.16 -0.37 0.01 0.00 0.51 0.00 0.00 43.02 43.01 1pqn s PHE 84 CO 0.21 -0.10 0.20 0.12 0.70 0.00 0.00 175.22 176.34 1pqn s PHE 85 N 0.77 -0.08 -1.19 0.36 5.36 -1.26 -1.27 117.98 120.67 1pqn s PHE 85 Ca -0.08 0.13 -0.01 0.00 -0.96 0.00 0.00 56.93 56.02 1pqn s PHE 85 Cb -0.11 0.02 0.00 0.00 -0.34 0.00 0.00 43.02 42.59 1pqn s PHE 85 CO -0.01 -0.27 0.05 -2.13 -1.46 0.00 0.00 175.22 171.39 1pqn n ARG 86 N 1.75 -2.31 -2.53 10.12 0.63 -1.26 -0.12 116.66 122.94 1pqn n ARG 86 Ca -0.20 0.66 -0.19 0.00 -0.92 0.00 0.00 57.85 57.20 1pqn n ARG 86 Cb 0.56 -5.28 0.00 0.00 0.45 0.00 0.00 32.46 28.19 1pqn n ARG 86 CO 0.00 0.00 0.00 -1.71 -2.51 0.00 0.00 177.63 173.41 1pqn n ASN 87 N -1.89 -5.49 -1.66 6.15 2.85 -1.26 -4.99 115.26 108.97 1pqn n ASN 87 Ca -0.15 -0.09 0.00 0.00 -0.11 0.00 0.00 54.58 54.23 1pqn n ASN 87 Cb 0.62 -4.48 0.00 0.00 1.24 0.00 0.00 39.78 37.16 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 -3.06 1.90 -4.35 1.20 4.81 0.83 -5.13 118.16 114.36 1pqn n LYS 88 Ca -0.19 0.00 -0.31 0.00 -0.87 0.00 0.00 58.31 56.94 1pqn n LYS 88 Cb 0.65 0.00 -0.16 0.00 0.02 0.00 0.00 35.03 35.54 1pqn n LYS 88 CO 0.00 0.00 0.00 -1.01 1.17 0.00 0.00 177.40 177.56 1pqn s HIS 89 N 0.14 2.41 -0.21 5.64 3.76 -1.26 -4.14 115.29 121.63 1pqn s HIS 89 Ca 0.00 -1.28 -0.00 0.00 -0.15 0.00 0.00 55.06 53.63 1pqn s HIS 89 Cb 0.00 -1.69 0.06 0.00 1.11 0.00 0.00 32.58 32.05 1pqn s HIS 89 CO 0.00 -0.64 -0.03 0.42 -0.85 0.00 0.00 174.74 173.64 1pqn s ILE 90 N 1.11 1.18 -0.82 0.60 -1.09 -0.65 -5.00 121.20 116.54 1pqn s ILE 90 Ca -0.02 -0.92 -0.25 0.00 -2.23 0.00 0.00 60.65 57.24 1pqn s ILE 90 Cb -0.14 -1.48 -0.03 0.00 -1.58 0.00 0.00 42.46 39.22 1pqn s ILE 90 CO -0.06 -0.08 1.88 0.00 -1.23 0.00 0.00 174.94 175.45 1pqn s MET 91 N 1.57 2.65 -0.11 2.79 0.23 -1.26 -1.40 119.30 123.76 1pqn s MET 91 Ca -0.03 -0.06 -0.04 0.00 -1.03 0.00 0.00 55.69 54.54 1pqn s MET 91 Cb -0.18 -4.85 0.06 0.00 -1.53 0.00 0.00 34.83 28.33 1pqn s MET 91 CO -0.07 -3.08 0.17 0.42 -2.03 0.00 0.00 175.02 170.42 1pqn s ILE 92 N 9.38 -0.26 0.67 3.16 -1.09 -1.26 -4.89 121.20 126.90 1pqn s ILE 92 Ca 0.67 0.24 0.01 0.00 -2.23 0.00 0.00 60.65 59.35 1pqn s ILE 92 Cb -0.08 -0.38 0.11 0.00 -1.58 0.00 0.00 42.46 40.53 1pqn s ILE 92 CO 0.06 0.06 0.92 1.51 -1.23 0.00 0.00 174.94 176.26 1pqn s ASP 93 N 2.29 4.62 0.55 3.58 1.47 -1.25 -2.66 116.67 125.27 1pqn s ASP 93 Ca 0.04 -0.40 0.21 0.00 1.18 0.00 0.00 52.55 53.58 1pqn s ASP 93 Cb -0.13 -0.09 1.48 0.00 -0.34 0.00 0.00 42.92 43.84 1pqn s ASP 93 CO -0.07 -1.66 2.19 -0.07 0.68 0.00 0.00 175.17 176.24 1pqn h LEU 94 N -0.31 0.00 -7.26 2.11 3.38 -1.90 -3.42 115.31 107.91 1pqn h LEU 94 Ca -0.36 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.49 1pqn h LEU 94 Cb 1.27 0.00 -0.26 0.00 0.09 0.00 0.00 40.66 41.77 1pqn h LEU 94 CO 0.42 0.00 -0.28 -0.83 0.09 0.00 0.00 178.44 177.84 1pqn s GLY 95 N -4.08 -0.31 -0.98 0.83 0.00 -1.26 -2.70 107.32 98.82 1pqn s GLY 95 Ca -0.05 1.38 -0.04 0.00 0.00 0.00 0.00 44.72 46.01 1pqn s GLY 95 CO 0.62 1.42 0.93 -1.30 0.00 0.00 0.00 173.10 174.77 1pqn n THR 96 N 3.74 3.62 0.00 0.90 -2.24 -1.26 -4.55 114.28 114.49 1pqn n THR 96 Ca -0.20 -5.25 0.00 0.00 -2.27 0.00 0.00 64.05 56.34 1pqn n THR 96 Cb 0.56 -2.43 0.00 0.00 -2.10 0.00 0.00 70.33 66.36 1pqn n THR 96 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1pqn n GLY 97 N 2.33 0.10 1.12 3.38 0.00 -1.26 -5.10 105.19 105.76 1pqn n GLY 97 Ca 0.23 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.14 1pqn n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1pqn n ASN 98 N -1.95 -2.77 -2.17 1.61 5.15 -1.26 -4.89 115.26 108.98 1pqn n ASN 98 Ca 0.00 -0.31 -0.24 0.00 -0.60 0.00 0.00 54.58 53.43 1pqn n ASN 98 Cb 0.00 -0.35 0.15 0.00 -0.53 0.00 0.00 39.78 39.05 1pqn n ASN 98 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1pqn n ASN 99 N -4.00 4.24 -3.66 1.20 4.05 -1.26 -4.85 115.26 110.98 1pqn n ASN 99 Ca 0.05 -3.53 -0.07 0.00 0.45 0.00 0.00 54.58 51.48 1pqn n ASN 99 Cb 0.21 -0.84 -0.08 0.00 1.23 0.00 0.00 39.78 40.30 1pqn n ASN 99 CO 0.00 0.00 0.00 0.20 -3.05 0.00 0.00 177.26 174.41 1pqn s ASN 100 N -1.21 -0.83 0.91 1.20 -0.87 -1.26 -5.16 114.94 107.73 1pqn s ASN 100 Ca 0.54 1.34 -0.14 0.00 -1.57 0.00 0.00 52.86 53.03 1pqn s ASN 100 Cb 0.45 1.40 -0.01 0.00 -0.02 0.00 0.00 41.25 43.07 1pqn s ASN 100 CO 0.09 -0.23 0.20 0.29 -2.57 0.00 0.00 177.10 174.89 1pqn n LYS 101 N 4.58 -0.14 -1.81 -0.60 5.02 -1.26 -4.71 118.16 119.25 1pqn n LYS 101 Ca -0.19 -0.00 -0.20 0.00 -2.02 0.00 0.00 58.31 55.90 1pqn n LYS 101 Cb 0.56 -1.69 -0.08 0.00 -0.02 0.00 0.00 35.03 33.80 1pqn n LYS 101 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1pqn s ILE 102 N -2.24 3.25 -0.08 -0.18 -1.09 -1.26 -4.56 121.20 115.03 1pqn s ILE 102 Ca 0.55 -0.33 0.18 0.00 -2.23 0.00 0.00 60.65 58.82 1pqn s ILE 102 Cb -0.23 -3.93 -0.27 0.00 -1.58 0.00 0.00 42.46 36.45 1pqn s ILE 102 CO 0.69 -0.48 0.29 0.59 -1.23 0.00 0.00 174.94 174.80 1pqn n ASN 103 N 16.91 0.56 -0.17 3.58 4.13 -1.26 -3.84 115.26 135.16 1pqn n ASN 103 Ca 0.43 0.00 0.02 0.00 1.68 0.00 0.00 54.58 56.71 1pqn n ASN 103 Cb 0.46 1.53 0.02 0.00 -1.54 0.00 0.00 39.78 40.25 1pqn n ASN 103 CO 0.00 0.00 0.00 -2.67 0.28 0.00 0.00 177.26 174.87 1pqn n TRP 104 N -2.36 0.01 -1.67 3.10 4.27 -1.26 -4.15 117.44 115.38 1pqn n TRP 104 Ca -0.13 -0.02 0.00 0.00 -3.89 0.00 0.00 57.50 53.46 1pqn n TRP 104 Cb 0.72 -0.00 0.00 0.00 -1.36 0.00 0.00 31.31 30.67 1pqn n TRP 104 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 1pqn n ALA 105 N 0.22 -2.17 -3.65 -1.67 0.00 -1.26 -4.56 120.51 107.43 1pqn n ALA 105 Ca 0.03 0.42 -0.03 0.00 0.00 0.00 0.00 53.44 53.86 1pqn n ALA 105 Cb 0.12 -1.33 -0.06 0.00 0.00 0.00 0.00 19.45 18.17 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 -2.11 0.06 0.00 0.00 0.00 -1.26 -4.96 119.30 111.03 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 0.03 0.00 0.00 0.00 0.00 0.00 34.83 34.86 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 1.31 -0.76 -1.07 4.11 2.13 -1.26 -4.94 120.64 120.17 1pqn n GLU 107 Ca -0.08 0.19 -0.35 0.00 0.66 0.00 0.00 57.16 57.58 1pqn n GLU 107 Cb 0.57 -3.80 0.09 0.00 0.27 0.00 0.00 31.44 28.57 1pqn n GLU 107 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 1pqn n ASP 108 N -0.38 -1.64 0.00 4.31 8.00 -1.26 -2.58 116.55 123.00 1pqn n ASP 108 Ca 0.00 0.48 0.00 0.00 0.71 0.00 0.00 54.79 55.98 1pqn n ASP 108 Cb 0.19 -1.20 0.00 0.00 -0.02 0.00 0.00 41.12 40.09 1pqn n ASP 108 CO 0.00 0.00 0.00 1.17 -0.39 0.00 0.00 177.20 177.98 1pqn n LYS 109 N -1.04 0.00 -0.09 -1.24 4.81 -1.26 -4.63 118.16 114.71 1pqn n LYS 109 Ca 0.08 0.00 -0.15 0.00 -0.87 0.00 0.00 58.31 57.37 1pqn n LYS 109 Cb 0.51 0.00 -0.08 0.00 0.02 0.00 0.00 35.03 35.49 1pqn n LYS 109 CO 0.00 0.00 0.00 0.94 1.17 0.00 0.00 177.40 179.51 1pqn n GLN 110 N 0.00 0.52 0.06 1.64 -0.06 -1.09 -3.58 117.38 114.86 1pqn n GLN 110 Ca 0.00 0.55 -0.03 0.00 -2.00 0.00 0.00 57.00 55.52 1pqn n GLN 110 Cb 0.00 -1.72 0.20 0.00 -4.06 0.00 0.00 30.24 24.66 1pqn n GLN 110 CO 0.00 0.00 0.00 1.49 -0.20 0.00 0.00 177.06 178.35 1pqn h GLU 111 N -1.00 0.35 0.19 3.69 4.57 -1.76 -2.82 114.58 117.81 1pqn h GLU 111 Ca -0.22 -0.16 -0.01 0.00 -1.18 0.00 0.00 59.36 57.79 1pqn h GLU 111 Cb 1.00 -0.01 0.00 0.00 -0.16 0.00 0.00 28.75 29.58 1pqn h GLU 111 CO -0.13 0.67 -0.09 0.52 -1.18 0.00 0.00 179.01 178.80 1pqn h MET 112 N 0.30 -0.25 -0.96 1.92 2.86 -1.70 0.39 114.93 117.48 1pqn h MET 112 Ca 0.03 0.02 0.07 0.00 -2.06 0.00 0.00 59.70 57.76 1pqn h MET 112 Cb 0.79 0.06 -0.07 0.00 0.06 0.00 0.00 31.60 32.44 1pqn h MET 112 CO 0.06 -0.11 0.62 0.28 1.06 0.00 0.00 176.91 178.82 1pqn h VAL 113 N -0.32 1.07 -0.00 -2.22 2.07 -1.60 0.21 116.25 115.45 1pqn h VAL 113 Ca -0.03 -0.38 -0.15 0.00 0.82 0.00 0.00 66.70 66.96 1pqn h VAL 113 Cb 0.25 -0.13 -0.02 0.00 -1.52 0.00 0.00 31.29 29.87 1pqn h VAL 113 CO 0.04 0.20 -0.73 0.44 0.02 0.00 0.00 177.57 177.55 1pqn h ASP 114 N 1.10 0.03 0.36 0.57 5.19 -1.23 -2.83 116.42 119.61 1pqn h ASP 114 Ca 0.42 -0.02 -0.02 0.00 -0.62 0.00 0.00 57.03 56.79 1pqn h ASP 114 Cb 0.21 -0.01 0.00 0.00 0.18 0.00 0.00 39.33 39.71 1pqn h ASP 114 CO -0.17 0.74 -0.17 0.40 -3.12 0.00 0.00 179.24 176.92 1pqn h ILE 115 N 0.01 0.08 -0.89 0.35 1.08 0.11 -2.83 117.51 115.42 1pqn h ILE 115 Ca -0.01 -0.67 0.21 0.00 -0.39 0.00 0.00 64.86 64.00 1pqn h ILE 115 Cb 1.28 0.13 -0.06 0.00 -3.07 0.00 0.00 36.82 35.10 1pqn h ILE 115 CO 0.10 0.02 0.60 0.40 -0.69 0.00 0.00 178.15 178.57 1pqn h ILE 116 N -1.11 0.65 0.38 -0.67 2.04 -0.75 -0.11 117.51 117.93 1pqn h ILE 116 Ca -0.05 -0.10 -0.02 0.00 1.00 0.00 0.00 64.86 65.69 1pqn h ILE 116 Cb 0.40 0.32 0.00 0.00 -0.74 0.00 0.00 36.82 36.81 1pqn h ILE 116 CO 0.08 0.06 -0.18 -0.08 0.00 0.00 0.00 178.15 178.03 1pqn h GLU 117 N 0.30 -0.49 -0.76 2.37 4.57 -1.54 0.93 114.58 119.96 1pqn h GLU 117 Ca 0.45 0.03 0.03 0.00 -1.18 0.00 0.00 59.36 58.70 1pqn h GLU 117 Cb 1.28 0.11 -0.05 0.00 -0.16 0.00 0.00 28.75 29.93 1pqn h GLU 117 CO -0.14 -0.20 0.48 1.15 -1.18 0.00 0.00 179.01 179.13 1pqn h THR 118 N -0.75 1.11 -0.12 0.32 2.02 -1.03 -1.49 112.91 112.97 1pqn h THR 118 Ca -0.05 -0.32 -0.07 0.00 0.77 0.00 0.00 66.41 66.73 1pqn h THR 118 Cb 0.51 0.08 -0.01 0.00 -1.74 0.00 0.00 68.15 66.99 1pqn h THR 118 CO 0.08 0.17 -0.25 0.58 0.37 0.00 0.00 175.52 176.47 1pqn h VAL 119 N 0.94 1.23 0.20 3.16 2.07 -1.01 0.24 116.25 123.08 1pqn h VAL 119 Ca 0.31 -1.10 -0.00 0.00 0.82 0.00 0.00 66.70 66.73 1pqn h VAL 119 Cb 0.02 1.43 -0.01 0.00 -1.52 0.00 0.00 31.29 31.20 1pqn h VAL 119 CO -0.11 0.33 -0.15 0.22 0.02 0.00 0.00 177.57 177.88 1pqn h TYR 120 N 0.20 -0.40 0.05 1.57 5.03 0.26 0.84 116.97 124.52 1pqn h TYR 120 Ca 0.03 -0.00 -0.23 0.00 2.58 0.00 0.00 58.73 61.11 1pqn h TYR 120 Cb 0.56 0.15 -0.01 0.00 1.55 0.00 0.00 36.73 38.98 1pqn h TYR 120 CO 0.01 -0.24 -1.05 0.00 -1.32 0.00 0.00 178.16 175.57 1pqn h ARG 121 N -0.36 0.20 -0.27 1.82 2.47 -1.41 -2.27 114.38 114.56 1pqn h ARG 121 Ca -0.01 -0.29 -0.16 0.00 -1.26 0.00 0.00 59.98 58.27 1pqn h ARG 121 Cb 0.32 0.10 -0.00 0.00 -1.65 0.00 0.00 29.97 28.74 1pqn h ARG 121 CO -0.01 1.08 -0.45 0.78 0.56 0.00 0.00 179.97 181.93 1pqn h GLY 122 N 1.93 0.86 0.47 0.04 0.00 -0.39 -3.31 103.07 102.67 1pqn h GLY 122 Ca -0.07 -0.98 -0.05 0.00 0.00 0.00 0.00 47.33 46.23 1pqn h GLY 122 CO 0.16 0.88 -0.17 0.00 0.00 0.00 0.00 176.54 177.41 1pqn h ALA 123 N 0.67 0.05 -1.96 3.60 0.00 0.61 -3.46 119.26 118.77 1pqn h ALA 123 Ca 0.02 -0.41 -0.38 0.00 0.00 0.00 0.00 54.91 54.15 1pqn h ALA 123 Cb 1.05 0.00 0.22 0.00 0.00 0.00 0.00 17.79 19.06 1pqn h ALA 123 CO 0.10 0.02 -0.16 2.89 0.00 0.00 0.00 179.25 182.10 1pqn n ARG 124 N -4.58 -4.40 -3.21 0.00 -4.01 -0.85 -4.91 116.66 94.69 1pqn n ARG 124 Ca -0.09 -1.30 -0.45 0.00 -1.04 0.00 0.00 57.85 54.97 1pqn n ARG 124 Cb 0.44 -1.95 -0.01 0.00 -3.04 0.00 0.00 32.46 27.89 1pqn n ARG 124 CO 0.00 0.00 0.00 -1.59 -3.04 0.00 0.00 177.63 173.00 1pqn s LYS 125 N -4.88 3.86 -0.94 2.89 0.00 -1.26 -4.94 119.74 114.46 1pqn s LYS 125 Ca 0.67 -2.60 -0.26 0.00 0.00 0.00 0.00 55.97 53.78 1pqn s LYS 125 Cb -0.14 -4.64 -0.16 0.00 0.00 0.00 0.00 37.83 32.89 1pqn s LYS 125 CO 0.58 -1.42 2.22 0.20 0.00 0.00 0.00 175.35 176.93 1pqn s GLY 126 N 2.23 -0.81 0.74 0.59 0.00 -1.26 -4.91 107.32 103.90 1pqn s GLY 126 Ca 0.28 -1.22 -0.12 0.00 0.00 0.00 0.00 44.72 43.66 1pqn s GLY 126 CO -0.08 4.15 1.09 0.50 0.00 0.00 0.00 173.10 178.77 1pqn s ARG 127 N 8.42 2.47 0.00 2.90 0.52 -1.26 -5.20 118.95 126.80 1pqn s ARG 127 Ca 0.85 1.19 0.02 0.00 -0.52 0.00 0.00 55.73 57.27 1pqn s ARG 127 Cb -0.08 -1.92 0.10 0.00 0.52 0.00 0.00 34.95 33.56 1pqn s ARG 127 CO 0.12 -1.48 0.59 0.41 0.02 0.00 0.00 175.30 174.96