#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pqh n GLY -1 N 0.00 0.55 3.75 2.89 0.00 -1.26 -4.99 105.19 106.14 1pqh n GLY -1 Ca 0.00 -0.52 -0.38 0.00 0.00 0.00 0.00 46.02 45.12 1pqh n GLY -1 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1pqh s SER 0 N -2.55 5.49 0.06 1.61 0.01 -1.26 -4.94 113.70 112.11 1pqh s SER 0 Ca 0.00 2.62 -0.31 0.00 1.31 0.00 0.00 55.95 59.58 1pqh s SER 0 Cb 0.00 -2.62 -0.06 0.00 0.21 0.00 0.00 66.02 63.54 1pqh s SER 0 CO 0.00 -1.41 1.29 -0.32 0.41 0.00 0.00 173.24 173.21 1pqh s MET 1 N -2.88 4.37 -0.18 12.44 0.00 -1.26 -5.00 119.30 126.78 1pqh s MET 1 Ca 0.70 1.90 -0.04 0.00 0.00 0.00 0.00 55.69 58.25 1pqh s MET 1 Cb -0.37 -3.36 -0.02 0.00 0.00 0.00 0.00 34.83 31.08 1pqh s MET 1 CO 0.43 -0.38 -0.03 0.42 0.00 0.00 0.00 175.02 175.46 1pqh s ILE 2 N 1.35 3.77 0.18 10.11 -1.09 -1.26 -2.37 121.20 131.89 1pqh s ILE 2 Ca 0.61 -0.39 -0.05 0.00 -2.23 0.00 0.00 60.65 58.59 1pqh s ILE 2 Cb -0.32 -2.68 -0.06 0.00 -1.58 0.00 0.00 42.46 37.83 1pqh s ILE 2 CO 0.29 0.46 0.43 -0.13 -1.23 0.00 0.00 174.94 174.76 1pqh s ARG 3 N 0.76 3.64 -0.32 2.79 1.81 0.36 -4.90 118.95 123.10 1pqh s ARG 3 Ca -0.01 -0.04 -0.11 0.00 -1.72 0.00 0.00 55.73 53.85 1pqh s ARG 3 Cb -0.14 -2.79 -0.01 0.00 -0.45 0.00 0.00 34.95 31.56 1pqh s ARG 3 CO 0.02 0.40 0.18 0.99 -0.68 0.00 0.00 175.30 176.21 1pqh s THR 4 N -1.76 4.85 0.06 0.02 2.01 -1.26 -1.65 115.64 117.91 1pqh s THR 4 Ca 0.42 -0.31 0.08 0.00 0.31 0.00 0.00 61.69 62.19 1pqh s THR 4 Cb -0.12 -3.46 -0.03 0.00 0.01 0.00 0.00 72.50 68.90 1pqh s THR 4 CO 0.25 0.06 -0.22 -0.04 -0.69 0.00 0.00 174.62 173.98 1pqh s MET 5 N 1.66 1.39 -0.00 4.92 1.00 0.38 -4.95 119.30 123.70 1pqh s MET 5 Ca 0.05 -1.03 -0.30 0.00 0.00 0.00 0.00 55.69 54.41 1pqh s MET 5 Cb -0.17 -1.57 -0.09 0.00 0.00 0.00 0.00 34.83 33.00 1pqh s MET 5 CO 0.08 0.39 2.00 -0.11 0.00 0.00 0.00 175.02 177.38 1pqh n LEU 6 N 1.63 4.01 0.04 -0.03 7.94 -1.26 -0.96 117.00 128.37 1pqh n LEU 6 Ca -0.18 0.84 -0.20 0.00 -1.11 0.00 0.00 56.01 55.36 1pqh n LEU 6 Cb 0.53 -1.52 -0.14 0.00 0.53 0.00 0.00 43.42 42.82 1pqh n LEU 6 CO 0.23 0.09 -0.03 -0.61 -1.11 0.00 0.00 177.39 175.96 1pqh h GLN 7 N 10.95 0.29 -1.51 1.96 -0.00 -1.00 -3.39 115.11 122.40 1pqh h GLN 7 Ca -0.49 -0.50 0.28 0.00 -0.00 0.00 0.00 58.65 57.94 1pqh h GLN 7 Cb 1.24 0.19 -0.15 0.00 0.00 0.00 0.00 27.48 28.76 1pqh h GLN 7 CO 0.94 1.24 0.80 0.20 0.00 0.00 0.00 178.83 182.01 1pqh s GLY 8 N -4.51 -0.35 0.04 2.39 0.00 -1.16 -0.95 107.32 102.78 1pqh s GLY 8 Ca -0.15 1.11 -0.21 0.00 0.00 0.00 0.00 44.72 45.47 1pqh s GLY 8 CO 0.82 0.32 0.49 -1.59 0.00 0.00 0.00 173.10 173.14 1pqh s LYS 9 N -2.47 1.00 -0.37 2.90 -2.85 -0.38 -1.68 119.74 115.88 1pqh s LYS 9 Ca 0.12 -0.25 -0.13 0.00 -1.00 0.00 0.00 55.97 54.71 1pqh s LYS 9 Cb 0.02 0.45 0.01 0.00 -2.06 0.00 0.00 37.83 36.25 1pqh s LYS 9 CO -0.04 -0.35 0.24 -0.51 0.10 0.00 0.00 175.35 174.79 1pqh s LEU 10 N -1.94 4.75 -0.39 2.77 1.43 0.59 -1.30 118.68 124.59 1pqh s LEU 10 Ca -0.06 -0.78 -0.17 0.00 -1.03 0.00 0.00 54.13 52.10 1pqh s LEU 10 Cb -0.01 -2.10 0.01 0.00 0.03 0.00 0.00 46.19 44.12 1pqh s LEU 10 CO -0.01 -0.35 0.42 -2.28 0.23 0.00 0.00 176.35 174.35 1pqh s HIS 11 N 1.65 3.18 -0.86 0.29 5.65 0.07 -1.60 115.29 123.67 1pqh s HIS 11 Ca 0.04 -0.20 -0.02 0.00 0.25 0.00 0.00 55.06 55.13 1pqh s HIS 11 Cb -0.18 -2.82 0.00 0.00 -1.18 0.00 0.00 32.58 28.39 1pqh s HIS 11 CO 0.09 -0.60 0.73 0.54 -0.65 0.00 0.00 174.74 174.85 1pqh n ARG 12 N 5.54 -4.83 -1.95 2.88 1.74 -0.87 -1.90 116.66 117.28 1pqh n ARG 12 Ca -0.08 0.59 -0.32 0.00 -0.77 0.00 0.00 57.85 57.27 1pqh n ARG 12 Cb 0.48 -4.84 0.01 0.00 -1.02 0.00 0.00 32.46 27.10 1pqh n ARG 12 CO 0.00 0.00 0.00 0.14 -1.52 0.00 0.00 177.63 176.25 1pqh s VAL 13 N -3.24 4.20 -0.13 1.55 -7.23 -0.72 -4.53 120.40 110.29 1pqh s VAL 13 Ca 0.10 0.88 -0.04 0.00 -1.81 0.00 0.00 61.98 61.12 1pqh s VAL 13 Cb -0.05 -3.55 -0.03 0.00 0.56 0.00 0.00 36.38 33.31 1pqh s VAL 13 CO 0.51 -0.77 -0.00 -0.75 -0.31 0.00 0.00 175.10 173.77 1pqh s LYS 14 N -4.57 3.44 0.07 4.82 2.20 -1.26 -0.84 119.74 123.60 1pqh s LYS 14 Ca 0.59 -0.44 -0.31 0.00 -0.36 0.00 0.00 55.97 55.46 1pqh s LYS 14 Cb -0.13 -2.92 -0.08 0.00 -1.51 0.00 0.00 37.83 33.19 1pqh s LYS 14 CO 0.44 0.45 1.50 0.08 -0.36 0.00 0.00 175.35 177.46 1pqh s VAL 15 N -0.17 3.25 -0.22 4.02 1.01 -0.14 -4.51 120.40 123.64 1pqh s VAL 15 Ca 0.05 0.78 0.17 0.00 0.00 0.00 0.00 61.98 62.97 1pqh s VAL 15 Cb -0.13 -3.50 -0.24 0.00 0.00 0.00 0.00 36.38 32.52 1pqh s VAL 15 CO 0.02 0.02 0.46 0.35 0.00 0.00 0.00 175.10 175.95 1pqh n THR 16 N 4.42 0.00 -3.68 3.92 -2.24 0.46 -1.16 114.28 116.01 1pqh n THR 16 Ca 0.14 -0.31 -0.14 0.00 -2.27 0.00 0.00 64.05 61.46 1pqh n THR 16 Cb 0.42 0.35 -0.08 0.00 -2.10 0.00 0.00 70.33 68.91 1pqh n THR 16 CO 0.00 0.00 0.00 -2.28 -0.57 0.00 0.00 175.07 172.22 1pqh s HIS 17 N -3.00 -0.54 -0.26 4.78 2.46 -1.10 -4.92 115.29 112.71 1pqh s HIS 17 Ca -0.03 1.21 -0.02 0.00 0.47 0.00 0.00 55.06 56.69 1pqh s HIS 17 Cb 0.11 0.22 0.15 0.00 -0.13 0.00 0.00 32.58 32.93 1pqh s HIS 17 CO 0.69 -0.35 0.46 0.00 -2.47 0.00 0.00 174.74 173.08 1pqh s ALA 18 N -0.18 -1.54 -0.19 1.58 0.00 -1.26 -1.02 121.76 119.16 1pqh s ALA 18 Ca -0.04 1.28 -0.01 0.00 0.00 0.00 0.00 51.96 53.19 1pqh s ALA 18 Cb -0.03 -1.86 0.05 0.00 0.00 0.00 0.00 23.12 21.27 1pqh s ALA 18 CO 0.03 -1.28 -0.03 0.34 0.00 0.00 0.00 175.76 174.81 1pqh s ASP 19 N 2.67 3.05 -0.05 0.00 2.15 -1.22 -4.92 116.67 118.34 1pqh s ASP 19 Ca 0.16 -0.80 -0.25 0.00 0.43 0.00 0.00 52.55 52.09 1pqh s ASP 19 Cb -0.15 -0.90 -0.20 0.00 -0.30 0.00 0.00 42.92 41.38 1pqh s ASP 19 CO -0.18 -0.22 1.04 0.25 -0.17 0.00 0.00 175.17 175.89 1pqh h LEU 20 N 8.11 -0.07 0.03 -1.34 5.85 -1.81 -1.66 115.31 124.41 1pqh h LEU 20 Ca -0.21 -0.52 -0.18 0.00 0.84 0.00 0.00 57.88 57.81 1pqh h LEU 20 Cb 1.10 0.02 -0.02 0.00 0.37 0.00 0.00 40.66 42.14 1pqh h LEU 20 CO 0.39 0.52 -0.96 0.45 -0.34 0.00 0.00 178.44 178.50 1pqh h HIS 21 N -0.71 0.11 -0.00 1.25 3.86 -1.96 -3.33 115.15 114.37 1pqh h HIS 21 Ca -0.01 -0.08 0.00 0.00 -1.16 0.00 0.00 60.37 59.12 1pqh h HIS 21 Cb 0.59 -0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.05 1pqh h HIS 21 CO 0.12 1.37 -0.80 0.66 0.86 0.00 0.00 177.93 180.15 1pqh n TYR 22 N -4.35 0.00 -4.24 2.45 4.02 -1.26 -4.92 117.16 108.86 1pqh n TYR 22 Ca -0.24 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.51 1pqh n TYR 22 Cb 0.68 -0.03 -0.10 0.00 -0.02 0.00 0.00 39.34 39.87 1pqh n TYR 22 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 176.86 174.64 1pqh s GLU 23 N -2.86 1.04 0.00 -0.72 2.02 -1.26 -5.08 118.70 111.83 1pqh s GLU 23 Ca 0.11 -1.46 0.00 0.00 0.02 0.00 0.00 54.97 53.64 1pqh s GLU 23 Cb 0.17 -0.44 0.00 0.00 0.10 0.00 0.00 34.13 33.96 1pqh s GLU 23 CO 0.77 -0.01 0.00 0.41 0.02 0.00 0.00 175.26 176.45 1pqh n GLY 24 N -0.19 0.00 3.76 -1.39 0.00 -1.26 -2.22 105.19 103.89 1pqh n GLY 24 Ca -0.09 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.55 1pqh n GLY 24 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1pqh s THR 25 N -1.86 5.11 0.41 2.61 2.01 -1.26 -2.53 115.64 120.13 1pqh s THR 25 Ca 0.00 0.93 -0.27 0.00 0.31 0.00 0.00 61.69 62.66 1pqh s THR 25 Cb 0.00 -3.79 -0.10 0.00 0.01 0.00 0.00 72.50 68.62 1pqh s THR 25 CO 0.00 0.42 1.47 0.00 -0.69 0.00 0.00 174.62 175.82 1pqh s ALA 27 N -1.15 0.21 -0.03 0.00 0.00 -0.59 -1.43 121.76 118.78 1pqh s ALA 27 Ca 0.56 -0.20 0.01 0.00 0.00 0.00 0.00 51.96 52.33 1pqh s ALA 27 Cb -0.46 -0.02 0.02 0.00 0.00 0.00 0.00 23.12 22.66 1pqh s ALA 27 CO 0.61 0.02 -0.01 0.42 0.00 0.00 0.00 175.76 176.80 1pqh s ILE 28 N -0.30 0.24 -0.20 0.00 1.01 -0.44 -0.73 121.20 120.78 1pqh s ILE 28 Ca -0.02 0.01 -0.42 0.00 0.00 0.00 0.00 60.65 60.22 1pqh s ILE 28 Cb -0.03 -0.30 -0.19 0.00 0.01 0.00 0.00 42.46 41.96 1pqh s ILE 28 CO -0.00 0.14 1.37 -0.67 0.00 0.00 0.00 174.94 175.78 1pqh n ASP 29 N 3.87 0.92 -0.12 3.58 -0.08 -0.56 -0.64 116.55 123.53 1pqh n ASP 29 Ca -0.24 1.15 0.16 0.00 -1.51 0.00 0.00 54.79 54.36 1pqh n ASP 29 Cb 0.52 -0.97 0.54 0.00 2.34 0.00 0.00 41.12 43.56 1pqh n ASP 29 CO 0.00 0.00 0.00 -0.61 0.12 0.00 0.00 177.20 176.71 1pqh h GLN 30 N 4.41 0.32 -0.73 -0.67 5.75 -1.53 0.63 115.11 123.29 1pqh h GLN 30 Ca -0.48 -0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.00 1pqh h GLN 30 Cb 1.38 -0.07 -0.04 0.00 1.07 0.00 0.00 27.48 29.83 1pqh h GLN 30 CO 0.82 0.21 0.42 -0.44 -2.65 0.00 0.00 178.83 177.19 1pqh h ASP 31 N 0.33 0.88 -0.24 -0.69 3.32 -1.87 -0.43 116.42 117.71 1pqh h ASP 31 Ca 0.34 -0.05 -0.09 0.00 0.02 0.00 0.00 57.03 57.24 1pqh h ASP 31 Cb 0.86 -0.22 -0.00 0.00 0.22 0.00 0.00 39.33 40.18 1pqh h ASP 31 CO -0.09 0.68 -0.20 -0.26 -1.72 0.00 0.00 179.24 177.66 1pqh h PHE 32 N 1.00 0.66 -0.45 4.55 0.04 -1.24 -1.73 116.94 119.78 1pqh h PHE 32 Ca 0.26 -0.19 0.07 0.00 2.80 0.00 0.00 57.97 60.91 1pqh h PHE 32 Cb -0.02 -0.14 -0.06 0.00 2.20 0.00 0.00 35.95 37.93 1pqh h PHE 32 CO 0.00 0.87 0.12 -0.07 -0.60 0.00 0.00 178.31 178.63 1pqh h LEU 33 N 0.26 0.07 -0.54 1.54 3.38 -1.10 -1.86 115.31 117.06 1pqh h LEU 33 Ca 0.04 0.07 0.03 0.00 0.09 0.00 0.00 57.88 58.11 1pqh h LEU 33 Cb 0.74 0.08 -0.04 0.00 0.09 0.00 0.00 40.66 41.53 1pqh h LEU 33 CO 0.05 0.07 0.31 0.44 0.09 0.00 0.00 178.44 179.40 1pqh h ASP 34 N 0.26 0.49 -0.33 -0.43 3.32 -0.95 0.01 116.42 118.79 1pqh h ASP 34 Ca 0.22 0.01 -0.05 0.00 0.02 0.00 0.00 57.03 57.23 1pqh h ASP 34 Cb 0.25 -0.09 -0.02 0.00 0.22 0.00 0.00 39.33 39.70 1pqh h ASP 34 CO -0.26 0.34 0.05 0.00 -1.72 0.00 0.00 179.24 177.65 1pqh h ALA 35 N 1.25 1.32 -0.03 3.45 0.00 -0.72 -2.33 119.26 122.21 1pqh h ALA 35 Ca 0.22 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1pqh h ALA 35 Cb 0.06 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.68 1pqh h ALA 35 CO -0.12 0.47 0.00 0.00 0.00 0.00 0.00 179.25 179.60 1pqh n ALA 36 N -2.47 2.54 -1.24 0.00 0.00 -0.75 -4.55 120.51 114.04 1pqh n ALA 36 Ca 0.02 -0.53 -0.08 0.00 0.00 0.00 0.00 53.44 52.86 1pqh n ALA 36 Cb 0.23 -1.05 -0.03 0.00 0.00 0.00 0.00 19.45 18.59 1pqh n ALA 36 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1pqh n GLY 37 N 1.23 0.93 3.78 0.00 0.00 -0.18 -4.06 105.19 106.90 1pqh n GLY 37 Ca 0.17 -0.26 -0.39 0.00 0.00 0.00 0.00 46.02 45.54 1pqh n GLY 37 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1pqh s ILE 38 N -2.06 4.44 0.08 -0.61 1.01 -0.24 -4.97 121.20 118.85 1pqh s ILE 38 Ca 0.00 1.60 0.01 0.00 0.00 0.00 0.00 60.65 62.26 1pqh s ILE 38 Cb 0.00 -4.09 -0.04 0.00 0.01 0.00 0.00 42.46 38.34 1pqh s ILE 38 CO 0.00 0.53 0.23 -0.76 0.00 0.00 0.00 174.94 174.94 1pqh s LEU 39 N -1.13 4.35 0.20 2.97 1.43 -1.26 -4.38 118.68 120.85 1pqh s LEU 39 Ca 0.34 0.25 -0.32 0.00 -1.03 0.00 0.00 54.13 53.37 1pqh s LEU 39 Cb -0.22 -2.95 -0.14 0.00 0.03 0.00 0.00 46.19 42.90 1pqh s LEU 39 CO 0.25 0.14 1.39 -0.62 0.23 0.00 0.00 176.35 177.73 1pqh n GLU 40 N 0.07 1.82 -0.97 1.70 1.02 -1.26 -1.79 120.64 121.24 1pqh n GLU 40 Ca -0.05 0.65 0.00 0.00 -0.02 0.00 0.00 57.16 57.74 1pqh n GLU 40 Cb 0.52 -2.30 0.00 0.00 -0.02 0.00 0.00 31.44 29.64 1pqh n GLU 40 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 1pqh n ASN 41 N 2.39 -2.84 -4.76 1.62 3.02 0.85 -5.01 115.26 110.53 1pqh n ASN 41 Ca 0.14 0.00 -0.39 0.00 -0.03 0.00 0.00 54.58 54.30 1pqh n ASN 41 Cb 0.29 -1.12 -0.06 0.00 -0.61 0.00 0.00 39.78 38.28 1pqh n ASN 41 CO 0.00 0.00 0.00 -0.70 -2.62 0.00 0.00 177.26 173.94 1pqh s GLU 42 N -0.45 4.77 0.25 3.52 2.12 -0.74 -4.83 118.70 123.34 1pqh s GLU 42 Ca 0.00 1.45 -0.31 0.00 0.36 0.00 0.00 54.97 56.47 1pqh s GLU 42 Cb 0.00 -3.13 -0.13 0.00 0.26 0.00 0.00 34.13 31.14 1pqh s GLU 42 CO 0.00 0.44 1.52 0.00 -0.54 0.00 0.00 175.26 176.67 1pqh n ALA 43 N 1.19 1.84 -2.72 6.30 0.00 -1.26 -3.44 120.51 122.42 1pqh n ALA 43 Ca -0.01 0.40 -0.15 0.00 0.00 0.00 0.00 53.44 53.68 1pqh n ALA 43 Cb 0.48 -2.38 -0.11 0.00 0.00 0.00 0.00 19.45 17.44 1pqh n ALA 43 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.50 178.46 1pqh s ILE 44 N 0.11 0.85 -0.13 0.00 -4.36 -0.15 -4.58 121.20 112.93 1pqh s ILE 44 Ca 0.68 -1.29 -0.06 0.00 -0.26 0.00 0.00 60.65 59.72 1pqh s ILE 44 Cb -0.58 -0.95 -0.04 0.00 1.25 0.00 0.00 42.46 42.15 1pqh s ILE 44 CO 0.47 -0.36 0.06 -1.81 0.24 0.00 0.00 174.94 173.55 1pqh s ASP 45 N -1.83 5.71 -0.16 4.36 1.01 0.20 -0.98 116.67 124.98 1pqh s ASP 45 Ca -0.04 0.21 0.01 0.00 0.71 0.00 0.00 52.55 53.44 1pqh s ASP 45 Cb -0.08 -1.84 0.01 0.00 1.01 0.00 0.00 42.92 42.02 1pqh s ASP 45 CO 0.01 0.30 -0.17 -0.63 0.21 0.00 0.00 175.17 174.89 1pqh s ILE 46 N -0.42 2.39 -0.26 0.77 1.01 0.31 -0.75 121.20 124.26 1pqh s ILE 46 Ca 0.10 -0.85 -0.01 0.00 0.00 0.00 0.00 60.65 59.89 1pqh s ILE 46 Cb -0.12 -2.00 0.03 0.00 0.01 0.00 0.00 42.46 40.38 1pqh s ILE 46 CO 0.02 0.52 -0.06 0.26 0.00 0.00 0.00 174.94 175.68 1pqh s TRP 47 N 1.01 3.12 -0.47 3.97 0.51 -0.18 -1.38 118.94 125.52 1pqh s TRP 47 Ca -0.02 -1.72 -0.23 0.00 -2.12 0.00 0.00 56.10 52.01 1pqh s TRP 47 Cb -0.15 -2.05 0.03 0.00 -0.81 0.00 0.00 33.47 30.50 1pqh s TRP 47 CO -0.04 -0.77 0.79 1.21 -0.51 0.00 0.00 176.95 177.62 1pqh s ASN 48 N 1.28 6.38 0.30 2.95 3.84 0.27 -0.84 114.94 129.12 1pqh s ASN 48 Ca -0.02 -0.24 0.03 0.00 0.21 0.00 0.00 52.86 52.85 1pqh s ASN 48 Cb -0.18 -2.38 0.48 0.00 -0.55 0.00 0.00 41.25 38.62 1pqh s ASN 48 CO -0.04 -0.95 1.78 0.58 -2.79 0.00 0.00 177.10 175.67 1pqh h VAL 49 N 5.97 1.24 -0.13 -5.21 2.07 -1.07 0.13 116.25 119.26 1pqh h VAL 49 Ca -0.25 -1.09 -0.07 0.00 0.82 0.00 0.00 66.70 66.11 1pqh h VAL 49 Cb 1.09 1.19 -0.00 0.00 -1.52 0.00 0.00 31.29 32.05 1pqh h VAL 49 CO 0.98 0.35 -0.19 0.74 0.02 0.00 0.00 177.57 179.47 1pqh h THR 50 N 0.46 1.37 -0.01 2.57 2.02 -1.89 -3.37 112.91 114.07 1pqh h THR 50 Ca 0.08 -1.42 0.00 0.00 0.77 0.00 0.00 66.41 65.84 1pqh h THR 50 Cb 0.54 1.99 0.00 0.00 -1.74 0.00 0.00 68.15 68.94 1pqh h THR 50 CO 0.03 0.41 -0.06 -0.46 0.37 0.00 0.00 175.52 175.82 1pqh n ASN 51 N -4.52 1.19 0.00 4.18 0.23 -1.23 -5.01 115.26 110.11 1pqh n ASN 51 Ca -0.07 -1.10 0.00 0.00 -0.53 0.00 0.00 54.58 52.89 1pqh n ASN 51 Cb 0.40 0.23 0.00 0.00 -2.08 0.00 0.00 39.78 38.33 1pqh n ASN 51 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1pqh n GLY 52 N 0.51 2.00 3.77 4.83 0.00 0.46 -5.02 105.19 111.73 1pqh n GLY 52 Ca 0.03 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.67 1pqh n GLY 52 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pqh s LYS 53 N -0.10 3.74 -0.05 1.61 1.02 -1.25 -4.69 119.74 120.01 1pqh s LYS 53 Ca 0.00 1.84 0.01 0.00 0.02 0.00 0.00 55.97 57.84 1pqh s LYS 53 Cb 0.00 -2.44 0.02 0.00 -0.52 0.00 0.00 37.83 34.89 1pqh s LYS 53 CO 0.00 -0.58 -0.06 1.03 -0.92 0.00 0.00 175.35 174.82 1pqh s ARG 54 N -2.66 0.99 0.20 1.68 0.52 -1.26 -0.57 118.95 117.85 1pqh s ARG 54 Ca 0.63 -0.15 -0.15 0.00 -0.52 0.00 0.00 55.73 55.54 1pqh s ARG 54 Cb -0.30 -0.96 0.01 0.00 0.52 0.00 0.00 34.95 34.22 1pqh s ARG 54 CO 0.37 -0.08 0.46 -0.59 0.02 0.00 0.00 175.30 175.48 1pqh s PHE 55 N 0.93 0.08 -0.01 -0.53 -0.71 -0.48 -5.01 117.98 112.25 1pqh s PHE 55 Ca -0.11 -0.44 0.07 0.00 -1.04 0.00 0.00 56.93 55.42 1pqh s PHE 55 Cb -0.14 0.25 -0.02 0.00 -1.21 0.00 0.00 43.02 41.90 1pqh s PHE 55 CO 0.00 -0.88 -0.23 -1.12 -1.34 0.00 0.00 175.22 171.65 1pqh s SER 56 N -2.92 2.72 0.00 1.98 0.01 -1.26 -0.53 113.70 113.70 1pqh s SER 56 Ca 0.13 -0.43 0.00 0.00 1.31 0.00 0.00 55.95 56.96 1pqh s SER 56 Cb 0.00 -0.29 0.00 0.00 0.21 0.00 0.00 66.02 65.94 1pqh s SER 56 CO -0.00 0.27 0.00 1.07 0.41 0.00 0.00 173.24 174.99 1pqh n THR 57 N 2.42 0.00 -4.03 1.44 5.66 -0.15 -5.00 114.28 114.62 1pqh n THR 57 Ca -0.16 0.00 -0.09 0.00 -3.05 0.00 0.00 64.05 60.76 1pqh n THR 57 Cb 0.52 0.00 -0.09 0.00 -1.55 0.00 0.00 70.33 69.21 1pqh n THR 57 CO 0.00 0.00 0.00 -0.72 -3.05 0.00 0.00 175.07 171.30 1pqh s TYR 58 N -1.54 0.52 0.12 1.09 1.13 -1.26 -0.98 117.35 116.43 1pqh s TYR 58 Ca 0.00 -0.96 0.08 0.00 -1.41 0.00 0.00 57.07 54.78 1pqh s TYR 58 Cb 0.00 -0.29 -0.04 0.00 -1.10 0.00 0.00 41.96 40.53 1pqh s TYR 58 CO 0.00 -0.51 -0.18 0.00 -2.51 0.00 0.00 175.55 172.35 1pqh s ALA 59 N -3.95 1.77 0.38 9.51 0.00 -1.22 -4.15 121.76 124.09 1pqh s ALA 59 Ca 0.13 -1.31 0.08 0.00 0.00 0.00 0.00 51.96 50.86 1pqh s ALA 59 Cb 0.06 -0.19 -0.03 0.00 0.00 0.00 0.00 23.12 22.97 1pqh s ALA 59 CO -0.05 0.27 0.32 0.96 0.00 0.00 0.00 175.76 177.25 1pqh s ILE 60 N -1.59 2.94 0.08 0.00 -4.36 -0.51 -0.10 121.20 117.65 1pqh s ILE 60 Ca 0.09 -1.40 -0.29 0.00 -0.26 0.00 0.00 60.65 58.79 1pqh s ILE 60 Cb -0.08 -3.06 -0.05 0.00 1.25 0.00 0.00 42.46 40.52 1pqh s ILE 60 CO 0.05 -0.07 0.93 0.00 0.24 0.00 0.00 174.94 176.08 1pqh s ALA 61 N -2.42 3.25 0.40 2.27 0.00 -1.26 -1.32 121.76 122.67 1pqh s ALA 61 Ca 0.45 0.51 0.00 0.00 0.00 0.00 0.00 51.96 52.92 1pqh s ALA 61 Cb -0.04 -3.24 -0.02 0.00 0.00 0.00 0.00 23.12 19.82 1pqh s ALA 61 CO 0.27 -0.05 0.61 0.00 0.00 0.00 0.00 175.76 176.58 1pqh s ALA 62 N 0.20 3.72 0.17 0.00 0.00 0.19 -4.73 121.76 121.31 1pqh s ALA 62 Ca 0.46 -0.97 -0.33 0.00 0.00 0.00 0.00 51.96 51.13 1pqh s ALA 62 Cb -0.22 -2.13 -0.16 0.00 0.00 0.00 0.00 23.12 20.60 1pqh s ALA 62 CO 0.28 -0.18 1.09 -1.91 0.00 0.00 0.00 175.76 175.04 1pqh n GLU 63 N -1.92 0.97 -1.69 0.00 2.13 -1.26 -1.80 120.64 117.06 1pqh n GLU 63 Ca -0.02 0.34 -0.45 0.00 0.66 0.00 0.00 57.16 57.70 1pqh n GLU 63 Cb 0.57 -1.79 -0.04 0.00 0.27 0.00 0.00 31.44 30.45 1pqh n GLU 63 CO 0.00 0.00 0.00 0.54 -0.41 0.00 0.00 177.13 177.26 1pqh n ARG 64 N 1.61 2.33 -0.27 5.31 1.74 -1.26 -1.79 116.66 124.34 1pqh n ARG 64 Ca 0.15 0.84 0.00 0.00 -0.77 0.00 0.00 57.85 58.08 1pqh n ARG 64 Cb 0.23 -2.63 0.00 0.00 -1.02 0.00 0.00 32.46 29.05 1pqh n ARG 64 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1pqh n GLY 65 N 3.44 1.31 0.24 -0.13 0.00 -1.26 -4.91 105.19 103.88 1pqh n GLY 65 Ca 0.16 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.30 1pqh n GLY 65 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1pqh h SER 66 N 0.00 0.00 -2.60 1.61 4.64 -1.70 -3.47 113.55 112.03 1pqh h SER 66 Ca 0.00 0.00 -0.33 0.00 -0.47 0.00 0.00 61.79 60.99 1pqh h SER 66 Cb 0.00 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 62.03 1pqh h SER 66 CO 0.00 0.15 -0.38 0.54 -0.87 0.00 0.00 176.83 176.27 1pqh n ARG 67 N -3.28 -1.74 -2.54 4.77 1.74 -1.26 -4.95 116.66 109.39 1pqh n ARG 67 Ca 0.00 0.86 -0.41 0.00 -0.77 0.00 0.00 57.85 57.54 1pqh n ARG 67 Cb 0.40 -5.37 -0.04 0.00 -1.02 0.00 0.00 32.46 26.43 1pqh n ARG 67 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 1pqh s ILE 68 N -2.66 3.90 -0.29 0.55 1.01 -1.26 -4.87 121.20 117.58 1pqh s ILE 68 Ca 0.00 1.67 -0.00 0.00 0.00 0.00 0.00 60.65 62.32 1pqh s ILE 68 Cb 0.00 -4.07 0.09 0.00 0.01 0.00 0.00 42.46 38.49 1pqh s ILE 68 CO 0.00 0.30 0.07 -0.63 0.00 0.00 0.00 174.94 174.68 1pqh s ILE 69 N -0.36 1.11 -0.21 2.92 -1.09 -1.26 -1.49 121.20 120.83 1pqh s ILE 69 Ca 0.48 -1.42 -0.02 0.00 -2.23 0.00 0.00 60.65 57.46 1pqh s ILE 69 Cb -0.29 -1.76 -0.00 0.00 -1.58 0.00 0.00 42.46 38.83 1pqh s ILE 69 CO 0.35 -0.55 -0.09 -0.55 -1.23 0.00 0.00 174.94 172.87 1pqh s SER 70 N 1.52 3.95 -0.36 3.58 0.15 0.09 -0.40 113.70 122.22 1pqh s SER 70 Ca 0.07 -0.47 0.01 0.00 0.70 0.00 0.00 55.95 56.26 1pqh s SER 70 Cb -0.18 -1.66 0.10 0.00 -1.71 0.00 0.00 66.02 62.57 1pqh s SER 70 CO -0.19 -0.01 0.10 -0.69 1.20 0.00 0.00 173.24 173.65 1pqh s VAL 71 N 1.40 2.73 0.51 4.45 1.01 -0.19 -1.55 120.40 128.77 1pqh s VAL 71 Ca 0.05 -2.11 0.01 0.00 0.00 0.00 0.00 61.98 59.93 1pqh s VAL 71 Cb -0.14 -2.89 -0.00 0.00 0.00 0.00 0.00 36.38 33.35 1pqh s VAL 71 CO -0.06 -0.56 0.03 0.20 0.00 0.00 0.00 175.10 174.71 1pqh s ASN 72 N 1.30 3.97 0.65 3.32 0.01 -1.26 -3.45 114.94 119.48 1pqh s ASN 72 Ca 0.07 -1.71 0.00 0.00 -0.71 0.00 0.00 52.86 50.51 1pqh s ASN 72 Cb -0.21 0.68 0.00 0.00 0.41 0.00 0.00 41.25 42.14 1pqh s ASN 72 CO -0.06 -0.94 0.00 0.61 -1.51 0.00 0.00 177.10 175.20 1pqh n GLY 73 N -1.26 0.67 0.35 0.66 0.00 -0.62 -2.63 105.19 102.35 1pqh n GLY 73 Ca -0.19 -0.76 0.16 0.00 0.00 0.00 0.00 46.02 45.23 1pqh n GLY 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pqh h ALA 74 N -0.65 2.32 0.00 4.61 0.00 -1.83 -1.53 119.26 122.18 1pqh h ALA 74 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1pqh h ALA 74 Cb 0.00 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1pqh h ALA 74 CO 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 179.25 178.82 1pqh h ALA 75 N 1.81 1.00 0.00 0.00 0.00 -1.84 -1.51 119.26 118.71 1pqh h ALA 75 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1pqh h ALA 75 Cb 0.69 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.48 1pqh h ALA 75 CO -0.01 0.00 0.00 0.00 0.00 0.00 0.00 179.25 179.24 1pqh n ALA 76 N -1.98 1.41 0.68 0.00 0.00 -0.57 -2.83 120.51 117.21 1pqh n ALA 76 Ca -0.01 0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.49 1pqh n ALA 76 Cb 0.16 -1.26 0.00 0.00 0.00 0.00 0.00 19.45 18.35 1pqh n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1pqh n HIS 77 N -1.92 0.00 -1.04 0.00 8.25 -0.57 -4.71 115.22 115.22 1pqh n HIS 77 Ca 0.01 -0.35 -0.36 0.00 -0.26 0.00 0.00 57.72 56.76 1pqh n HIS 77 Cb 0.13 -0.21 0.04 0.00 1.12 0.00 0.00 29.99 31.07 1pqh n HIS 77 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1pqh n ALA 79 N 0.67 -4.93 -2.34 -1.41 0.00 -1.13 -5.16 120.51 106.20 1pqh n ALA 79 Ca 0.00 -0.57 -0.12 0.00 0.00 0.00 0.00 53.44 52.75 1pqh n ALA 79 Cb 0.35 -1.22 -0.10 0.00 0.00 0.00 0.00 19.45 18.47 1pqh n ALA 79 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1pqh s SER 80 N -1.04 1.20 0.10 0.00 0.01 -1.26 -4.93 113.70 107.78 1pqh s SER 80 Ca 0.44 -0.90 -0.34 0.00 1.31 0.00 0.00 55.95 56.46 1pqh s SER 80 Cb -0.24 0.06 -0.13 0.00 0.21 0.00 0.00 66.02 65.92 1pqh s SER 80 CO 0.79 -0.38 1.64 0.52 0.41 0.00 0.00 173.24 176.22 1pqh n VAL 81 N 0.29 0.13 0.00 3.43 0.31 -1.26 -1.34 118.33 119.89 1pqh n VAL 81 Ca -0.14 -0.02 0.00 0.00 -0.01 0.00 0.00 64.34 64.16 1pqh n VAL 81 Cb 0.59 -1.59 0.00 0.00 -0.91 0.00 0.00 33.84 31.93 1pqh n VAL 81 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pqh n GLY 82 N 3.61 2.97 3.76 2.92 0.00 -0.31 -4.99 105.19 113.16 1pqh n GLY 82 Ca 0.18 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.81 1pqh n GLY 82 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1pqh s ASP 83 N -0.35 5.74 -0.18 1.61 1.01 -0.45 -4.68 116.67 119.37 1pqh s ASP 83 Ca 0.00 2.80 -0.15 0.00 0.71 0.00 0.00 52.55 55.91 1pqh s ASP 83 Cb 0.00 -2.64 -0.04 0.00 1.01 0.00 0.00 42.92 41.24 1pqh s ASP 83 CO 0.00 -1.26 0.36 -0.63 0.21 0.00 0.00 175.17 173.86 1pqh s ILE 84 N -1.26 5.24 0.14 0.77 -1.09 -1.26 -0.97 121.20 122.77 1pqh s ILE 84 Ca 0.64 0.66 0.04 0.00 -2.23 0.00 0.00 60.65 59.77 1pqh s ILE 84 Cb -0.41 -3.70 -0.04 0.00 -1.58 0.00 0.00 42.46 36.73 1pqh s ILE 84 CO 0.51 0.31 -0.10 0.68 -1.23 0.00 0.00 174.94 175.11 1pqh s VAL 85 N 0.96 1.15 -0.13 2.92 -7.23 -0.02 -0.44 120.40 117.61 1pqh s VAL 85 Ca 0.18 -2.05 -0.01 0.00 -1.81 0.00 0.00 61.98 58.30 1pqh s VAL 85 Cb -0.14 -1.83 -0.02 0.00 0.56 0.00 0.00 36.38 34.95 1pqh s VAL 85 CO 0.07 -0.75 -0.09 -0.63 -0.31 0.00 0.00 175.10 173.39 1pqh s ILE 86 N -3.31 3.42 -0.19 -0.62 -1.09 -0.02 -1.76 121.20 117.63 1pqh s ILE 86 Ca 0.16 -0.54 0.01 0.00 -2.23 0.00 0.00 60.65 58.05 1pqh s ILE 86 Cb 0.02 -2.45 0.02 0.00 -1.58 0.00 0.00 42.46 38.47 1pqh s ILE 86 CO 0.00 0.52 -0.19 -0.63 -1.23 0.00 0.00 174.94 173.42 1pqh s ILE 87 N 0.21 2.14 0.10 2.92 1.01 -0.63 -1.01 121.20 125.94 1pqh s ILE 87 Ca -0.06 -0.96 0.08 0.00 0.00 0.00 0.00 60.65 59.72 1pqh s ILE 87 Cb -0.15 -1.92 -0.03 0.00 0.01 0.00 0.00 42.46 40.37 1pqh s ILE 87 CO 0.04 0.50 -0.21 0.00 0.00 0.00 0.00 174.94 175.27 1pqh s ALA 88 N 1.29 1.84 0.12 9.38 0.00 0.07 -0.30 121.76 134.16 1pqh s ALA 88 Ca 0.04 -1.24 0.08 0.00 0.00 0.00 0.00 51.96 50.85 1pqh s ALA 88 Cb -0.13 -0.27 -0.04 0.00 0.00 0.00 0.00 23.12 22.68 1pqh s ALA 88 CO -0.12 0.38 -0.21 -1.54 0.00 0.00 0.00 175.76 174.27 1pqh s SER 89 N -1.82 2.62 -0.01 0.00 1.04 -0.68 -0.63 113.70 114.22 1pqh s SER 89 Ca 0.07 -0.73 0.07 0.00 0.48 0.00 0.00 55.95 55.84 1pqh s SER 89 Cb -0.10 -0.15 -0.02 0.00 0.10 0.00 0.00 66.02 65.86 1pqh s SER 89 CO 0.04 0.05 -0.21 -0.36 0.98 0.00 0.00 173.24 173.73 1pqh s PHE 90 N -1.33 1.92 0.31 5.02 0.40 -1.26 -0.34 117.98 122.70 1pqh s PHE 90 Ca 0.09 -0.36 0.07 0.00 -0.60 0.00 0.00 56.93 56.13 1pqh s PHE 90 Cb -0.09 -1.23 -0.06 0.00 0.51 0.00 0.00 43.02 42.15 1pqh s PHE 90 CO 0.05 -0.02 -0.06 0.14 0.70 0.00 0.00 175.22 176.03 1pqh s VAL 91 N -0.53 1.83 0.06 -0.44 -7.23 -0.14 -4.82 120.40 109.12 1pqh s VAL 91 Ca 0.08 -2.14 0.06 0.00 -1.81 0.00 0.00 61.98 58.17 1pqh s VAL 91 Cb -0.08 -2.57 -0.04 0.00 0.56 0.00 0.00 36.38 34.25 1pqh s VAL 91 CO -0.01 -0.23 -0.09 0.42 -0.31 0.00 0.00 175.10 174.88 1pqh s THR 92 N -2.88 3.44 0.09 5.32 -4.23 -1.26 -0.47 115.64 115.65 1pqh s THR 92 Ca 0.31 -1.06 -0.25 0.00 -1.18 0.00 0.00 61.69 59.51 1pqh s THR 92 Cb 0.04 -2.55 0.08 0.00 1.34 0.00 0.00 72.50 71.41 1pqh s THR 92 CO 0.14 0.24 0.71 0.00 -0.54 0.00 0.00 174.62 175.17 1pqh s MET 93 N -1.83 1.10 0.80 3.99 0.23 -0.66 -4.98 119.30 117.95 1pqh s MET 93 Ca 0.19 -0.37 -0.13 0.00 -1.03 0.00 0.00 55.69 54.36 1pqh s MET 93 Cb -0.11 0.51 0.08 0.00 -1.53 0.00 0.00 34.83 33.77 1pqh s MET 93 CO 0.11 -0.47 1.16 -2.14 -2.03 0.00 0.00 175.02 171.65 1pqh s PRO 94 N -3.37 1.81 0.25 3.16 0.02 -1.26 -0.49 135.00 135.13 1pqh s PRO 94 Ca 0.02 1.58 -0.03 0.00 0.02 0.00 0.00 61.00 62.59 1pqh s PRO 94 Cb -0.01 -1.81 0.47 0.00 0.02 0.00 0.00 34.50 33.17 1pqh s PRO 94 CO -0.10 -2.05 1.78 0.22 -0.33 0.00 0.00 177.00 176.52 1pqh h ASP 95 N -0.94 0.55 -0.43 2.53 3.58 -1.85 -1.29 116.42 118.57 1pqh h ASP 95 Ca -0.45 0.08 -0.03 0.00 0.42 0.00 0.00 57.03 57.04 1pqh h ASP 95 Cb 1.27 -0.02 -0.02 0.00 1.72 0.00 0.00 39.33 42.29 1pqh h ASP 95 CO 0.47 0.27 0.15 -0.08 -2.88 0.00 0.00 179.24 177.17 1pqh h GLU 96 N 0.66 0.65 -0.78 0.28 4.81 -1.91 -1.61 114.58 116.70 1pqh h GLU 96 Ca 0.43 -0.13 -0.05 0.00 -0.13 0.00 0.00 59.36 59.48 1pqh h GLU 96 Cb 0.54 -0.10 -0.03 0.00 0.63 0.00 0.00 28.75 29.79 1pqh h GLU 96 CO -0.32 0.63 0.30 1.49 -0.73 0.00 0.00 179.01 180.38 1pqh h GLU 97 N 0.55 1.16 -0.51 1.92 4.81 -1.80 -2.79 114.58 117.91 1pqh h GLU 97 Ca 0.14 -0.21 0.00 0.00 -0.13 0.00 0.00 59.36 59.16 1pqh h GLU 97 Cb 0.23 -0.19 -0.03 0.00 0.63 0.00 0.00 28.75 29.40 1pqh h GLU 97 CO -0.01 0.94 0.33 0.00 -0.73 0.00 0.00 179.01 179.55 1pqh h ALA 98 N 1.20 1.63 0.00 2.92 0.00 -0.71 -1.96 119.26 122.34 1pqh h ALA 98 Ca 0.26 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.13 1pqh h ALA 98 Cb 0.22 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1pqh h ALA 98 CO -0.02 0.34 0.00 0.00 0.00 0.00 0.00 179.25 179.57 1pqh h ARG 99 N 0.69 0.00 0.00 0.00 3.08 -1.02 -2.89 114.38 114.24 1pqh h ARG 99 Ca 0.19 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.24 1pqh h ARG 99 Cb -0.07 0.00 0.00 0.00 0.08 0.00 0.00 29.97 29.98 1pqh h ARG 99 CO -0.04 0.00 -0.01 0.25 -1.07 0.00 0.00 179.97 179.10 1pqh n THR 100 N -2.34 0.86 -2.14 2.04 -2.24 -1.00 -5.07 114.28 104.39 1pqh n THR 100 Ca 0.02 -0.89 -0.41 0.00 -2.27 0.00 0.00 64.05 60.50 1pqh n THR 100 Cb 0.24 0.53 -0.02 0.00 -2.10 0.00 0.00 70.33 68.98 1pqh n THR 100 CO 0.00 0.00 0.00 0.86 -0.57 0.00 0.00 175.07 175.36 1pqh s TRP 101 N -0.95 3.09 -0.28 4.78 -0.11 -0.77 -5.02 118.94 119.68 1pqh s TRP 101 Ca 0.03 1.40 0.01 0.00 1.22 0.00 0.00 56.10 58.77 1pqh s TRP 101 Cb 0.03 -3.66 0.06 0.00 -1.50 0.00 0.00 33.47 28.40 1pqh s TRP 101 CO 0.00 -1.82 -0.06 -0.98 -4.62 0.00 0.00 176.95 169.47 1pqh s ARG 102 N -1.62 2.26 0.71 5.86 1.04 -1.26 -5.05 118.95 120.89 1pqh s ARG 102 Ca 0.49 -1.35 -0.15 0.00 -1.04 0.00 0.00 55.73 53.68 1pqh s ARG 102 Cb -0.39 -3.01 0.03 0.00 -2.04 0.00 0.00 34.95 29.54 1pqh s ARG 102 CO 0.51 -0.61 1.20 -2.14 -0.04 0.00 0.00 175.30 174.22 1pqh s PRO 103 N 1.14 2.30 -0.63 3.89 0.02 -1.26 -4.96 135.00 135.50 1pqh s PRO 103 Ca -0.07 1.74 -0.19 0.00 0.02 0.00 0.00 61.00 62.50 1pqh s PRO 103 Cb -0.20 -1.86 0.10 0.00 0.02 0.00 0.00 34.50 32.57 1pqh s PRO 103 CO -0.04 -1.71 0.78 -0.80 -0.33 0.00 0.00 177.00 174.90 1pqh s ASN 104 N -2.03 6.22 -0.16 2.53 0.01 -0.12 -4.93 114.94 116.47 1pqh s ASN 104 Ca 0.74 -1.43 -0.04 0.00 -0.71 0.00 0.00 52.86 51.43 1pqh s ASN 104 Cb -0.29 -2.33 -0.03 0.00 0.41 0.00 0.00 41.25 39.02 1pqh s ASN 104 CO 0.43 -1.16 -0.04 -0.69 -1.51 0.00 0.00 177.10 174.14 1pqh s VAL 105 N 2.85 3.84 -0.08 1.60 1.01 -1.26 -1.25 120.40 127.11 1pqh s VAL 105 Ca 0.15 -0.38 0.05 0.00 0.00 0.00 0.00 61.98 61.80 1pqh s VAL 105 Cb -0.21 -2.68 -0.00 0.00 0.00 0.00 0.00 36.38 33.48 1pqh s VAL 105 CO 0.06 0.49 -0.24 0.00 0.00 0.00 0.00 175.10 175.41 1pqh s ALA 106 N 0.39 2.13 -0.07 5.51 0.00 -0.42 -4.97 121.76 124.33 1pqh s ALA 106 Ca -0.04 -0.98 -0.01 0.00 0.00 0.00 0.00 51.96 50.92 1pqh s ALA 106 Cb -0.14 -0.74 -0.03 0.00 0.00 0.00 0.00 23.12 22.20 1pqh s ALA 106 CO 0.03 0.34 0.01 0.71 0.00 0.00 0.00 175.76 176.85 1pqh s TYR 107 N 0.14 3.17 0.16 0.00 2.02 -1.26 -0.75 117.35 120.83 1pqh s TYR 107 Ca -0.12 0.19 0.09 0.00 -0.37 0.00 0.00 57.07 56.85 1pqh s TYR 107 Cb -0.16 -1.77 -0.04 0.00 -0.40 0.00 0.00 41.96 39.58 1pqh s TYR 107 CO 0.07 0.48 -0.18 -0.06 -1.57 0.00 0.00 175.55 174.28 1pqh s PHE 108 N -0.93 1.83 0.24 2.71 0.40 -0.80 -0.30 117.98 121.13 1pqh s PHE 108 Ca 0.15 -0.47 -0.12 0.00 -0.60 0.00 0.00 56.93 55.89 1pqh s PHE 108 Cb -0.11 -0.91 -0.01 0.00 0.51 0.00 0.00 43.02 42.49 1pqh s PHE 108 CO 0.04 0.33 0.44 -1.83 0.70 0.00 0.00 175.22 174.89 1pqh s GLU 109 N -2.77 1.49 6.07 0.44 -1.05 -0.58 -4.80 118.70 117.50 1pqh s GLU 109 Ca 0.16 -1.27 0.00 0.00 -0.15 0.00 0.00 54.97 53.70 1pqh s GLU 109 Cb -0.06 0.45 0.00 0.00 -0.44 0.00 0.00 34.13 34.08 1pqh s GLU 109 CO 0.07 -0.61 0.00 0.41 0.95 0.00 0.00 175.26 176.08 1pqh n GLY 110 N -0.36 3.43 2.40 -3.83 0.00 -1.26 -0.75 105.19 104.81 1pqh n GLY 110 Ca -0.02 -0.04 -0.38 0.00 0.00 0.00 0.00 46.02 45.58 1pqh n GLY 110 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1pqh n ASP 111 N 4.44 8.19 -4.05 1.61 2.03 -1.26 -4.57 116.55 122.94 1pqh n ASP 111 Ca 0.00 -2.91 -0.29 0.00 0.52 0.00 0.00 54.79 52.11 1pqh n ASP 111 Cb 0.00 -1.43 -0.02 0.00 -0.72 0.00 0.00 41.12 38.95 1pqh n ASP 111 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1pqh n ASN 112 N 2.40 -1.40 -4.67 1.67 3.02 -1.10 -4.94 115.26 110.25 1pqh n ASN 112 Ca 0.68 -1.01 -0.41 0.00 -0.03 0.00 0.00 54.58 53.82 1pqh n ASN 112 Cb 0.27 -2.96 -0.05 0.00 -0.61 0.00 0.00 39.78 36.44 1pqh n ASN 112 CO 0.00 0.00 0.00 -0.70 -2.62 0.00 0.00 177.26 173.94 1pqh s GLU 113 N -6.70 4.29 -0.18 3.52 2.56 0.07 -4.89 118.70 117.36 1pqh s GLU 113 Ca 0.26 0.82 -0.29 0.00 0.00 0.00 0.00 54.97 55.76 1pqh s GLU 113 Cb -0.14 -3.55 -0.01 0.00 2.00 0.00 0.00 34.13 32.43 1pqh s GLU 113 CO 0.90 -0.22 1.20 1.41 -0.56 0.00 0.00 175.26 177.99 1pqh s MET 114 N 1.81 4.25 0.65 4.30 1.75 -1.26 -1.52 119.30 129.27 1pqh s MET 114 Ca 0.34 1.58 -0.16 0.00 -1.25 0.00 0.00 55.69 56.19 1pqh s MET 114 Cb -0.16 -3.72 -0.01 0.00 2.84 0.00 0.00 34.83 33.78 1pqh s MET 114 CO 0.12 -0.67 1.16 0.15 -0.65 0.00 0.00 175.02 175.13 1pqh s LYS 115 N 3.33 2.74 0.00 4.11 1.02 0.59 -4.99 119.74 126.54 1pqh s LYS 115 Ca 0.52 1.61 0.31 0.00 0.02 0.00 0.00 55.97 58.43 1pqh s LYS 115 Cb -0.20 -1.92 1.78 0.00 -0.52 0.00 0.00 37.83 36.97 1pqh s LYS 115 CO 0.13 -1.34 2.16 2.89 -0.92 0.00 0.00 175.35 178.26