#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pqz s GLN 2 N 0.00 3.39 -0.24 0.54 0.74 -1.26 -5.09 119.66 117.75 2pqz s GLN 2 Ca 0.00 -0.63 -0.06 0.00 0.05 0.00 0.00 55.36 54.73 2pqz s GLN 2 Cb 0.00 -3.12 -0.02 0.00 1.10 0.00 0.00 33.01 30.97 2pqz s GLN 2 CO 0.00 -0.23 0.02 0.42 -0.55 0.00 0.00 175.29 174.96 2pqz s ILE 3 N 1.51 3.93 0.62 -2.34 1.01 -1.26 -5.09 121.20 119.58 2pqz s ILE 3 Ca 0.05 -0.30 -0.17 0.00 0.00 0.00 0.00 60.65 60.23 2pqz s ILE 3 Cb -0.15 -2.82 -0.02 0.00 0.01 0.00 0.00 42.46 39.48 2pqz s ILE 3 CO -0.01 0.37 1.12 0.28 0.00 0.00 0.00 174.94 176.70 2pqz s THR 4 N 1.56 3.17 -0.48 2.92 -1.32 -1.26 -4.99 115.64 115.23 2pqz s THR 4 Ca 0.06 0.61 0.14 0.00 -1.21 0.00 0.00 61.69 61.29 2pqz s THR 4 Cb -0.15 -3.16 0.44 0.00 -1.51 0.00 0.00 72.50 68.12 2pqz s THR 4 CO 0.01 -0.27 1.36 0.18 -2.21 0.00 0.00 174.62 173.69 2pqz n LEU 5 N -2.00 3.51 0.03 9.08 4.77 -1.26 -4.51 117.00 126.62 2pqz n LEU 5 Ca 0.11 -2.60 0.07 0.00 -0.03 0.00 0.00 56.01 53.56 2pqz n LEU 5 Cb 0.51 -0.42 0.49 0.00 -2.33 0.00 0.00 43.42 41.68 2pqz n LEU 5 CO 0.46 0.70 1.15 -0.50 -1.33 0.00 0.00 177.39 177.86 2pqz h TRP 6 N 1.91 0.39 -2.52 -1.77 4.06 -2.06 -3.43 115.95 112.52 2pqz h TRP 6 Ca 0.00 0.01 -0.51 0.00 2.06 0.00 0.00 58.89 60.45 2pqz h TRP 6 Cb 1.16 -0.13 -0.14 0.00 -1.00 0.00 0.00 29.16 29.05 2pqz h TRP 6 CO 0.39 0.23 -0.66 -0.65 -3.56 0.00 0.00 178.44 174.19 2pqz s GLN 7 N -5.38 1.62 0.27 0.49 1.11 -1.26 -5.11 119.66 111.40 2pqz s GLN 7 Ca -0.07 -1.84 -0.31 0.00 0.01 0.00 0.00 55.36 53.15 2pqz s GLN 7 Cb 0.18 -1.21 -0.12 0.00 -1.01 0.00 0.00 33.01 30.85 2pqz s GLN 7 CO 0.72 0.01 1.53 0.54 0.01 0.00 0.00 175.29 178.11 2pqz n ARG 8 N -0.65 2.45 -2.54 2.91 1.74 -1.26 -4.87 116.66 114.44 2pqz n ARG 8 Ca -0.05 0.87 -0.42 0.00 -0.77 0.00 0.00 57.85 57.49 2pqz n ARG 8 Cb 0.64 -2.61 -0.00 0.00 -1.02 0.00 0.00 32.46 29.46 2pqz n ARG 8 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 2pqz s PRO 9 N -0.39 3.87 -0.03 5.56 0.04 -1.26 -4.96 135.00 137.83 2pqz s PRO 9 Ca 0.66 -1.93 -0.15 0.00 0.04 0.00 0.00 61.00 59.63 2pqz s PRO 9 Cb -0.55 -5.52 -0.05 0.00 0.04 0.00 0.00 34.50 28.42 2pqz s PRO 9 CO 0.48 -2.39 0.39 -0.51 0.04 0.00 0.00 177.00 175.01 2pqz s LEU 10 N 4.74 4.43 0.09 -3.56 1.43 -1.26 -1.46 118.68 123.10 2pqz s LEU 10 Ca 0.55 0.89 -0.00 0.00 -1.03 0.00 0.00 54.13 54.53 2pqz s LEU 10 Cb 0.04 -2.55 -0.04 0.00 0.03 0.00 0.00 46.19 43.67 2pqz s LEU 10 CO 0.08 0.28 -0.01 0.68 0.23 0.00 0.00 176.35 177.61 2pqz s VAL 11 N -0.79 0.33 -0.03 -1.59 -7.23 0.08 -4.95 120.40 106.21 2pqz s VAL 11 Ca 0.23 -1.88 -0.16 0.00 -1.81 0.00 0.00 61.98 58.36 2pqz s VAL 11 Cb -0.16 -1.75 -0.05 0.00 0.56 0.00 0.00 36.38 34.98 2pqz s VAL 11 CO 0.12 -0.78 0.45 -0.89 -0.31 0.00 0.00 175.10 173.68 2pqz s THR 12 N -3.87 5.05 0.19 5.32 2.01 -1.26 -0.56 115.64 122.51 2pqz s THR 12 Ca 0.14 0.91 0.08 0.00 0.31 0.00 0.00 61.69 63.14 2pqz s THR 12 Cb 0.07 -3.76 -0.04 0.00 0.01 0.00 0.00 72.50 68.77 2pqz s THR 12 CO -0.04 0.49 -0.17 0.27 -0.69 0.00 0.00 174.62 174.48 2pqz s ILE 13 N -0.51 1.82 -0.11 1.82 -4.36 0.10 -2.77 121.20 117.18 2pqz s ILE 13 Ca 0.25 -2.07 0.02 0.00 -0.26 0.00 0.00 60.65 58.59 2pqz s ILE 13 Cb -0.16 -1.95 0.01 0.00 1.25 0.00 0.00 42.46 41.60 2pqz s ILE 13 CO 0.13 -0.44 -0.18 -0.75 0.24 0.00 0.00 174.94 173.93 2pqz s LYS 14 N -3.21 2.50 -0.17 0.37 2.20 0.07 -0.80 119.74 120.70 2pqz s LYS 14 Ca 0.19 -0.67 -0.10 0.00 -0.36 0.00 0.00 55.97 55.03 2pqz s LYS 14 Cb -0.04 -2.05 0.06 0.00 -1.51 0.00 0.00 37.83 34.30 2pqz s LYS 14 CO 0.07 -0.01 0.42 -1.50 -0.36 0.00 0.00 175.35 173.98 2pqz s ILE 15 N 0.82 -0.02 -1.56 5.43 2.07 0.30 -1.20 121.20 127.03 2pqz s ILE 15 Ca -0.09 0.08 -0.03 0.00 -1.41 0.00 0.00 60.65 59.20 2pqz s ILE 15 Cb -0.16 -0.62 0.01 0.00 0.13 0.00 0.00 42.46 41.82 2pqz s ILE 15 CO 0.00 0.03 0.32 0.61 -1.91 0.00 0.00 174.94 174.00 2pqz n GLY 16 N 4.08 -0.51 2.41 1.50 0.00 -1.26 -0.96 105.19 110.44 2pqz n GLY 16 Ca -0.22 0.07 0.00 0.00 0.00 0.00 0.00 46.02 45.87 2pqz n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pqz n GLY 17 N -1.24 0.56 3.42 -0.02 0.00 -1.26 -5.00 105.19 101.64 2pqz n GLY 17 Ca -0.16 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.55 2pqz n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2pqz s GLN 18 N -0.23 2.30 -0.03 1.61 -0.21 -0.14 -5.12 119.66 117.85 2pqz s GLN 18 Ca 0.00 -0.82 -0.16 0.00 0.02 0.00 0.00 55.36 54.39 2pqz s GLN 18 Cb 0.00 -2.24 -0.05 0.00 1.00 0.00 0.00 33.01 31.72 2pqz s GLN 18 CO 0.00 0.59 0.45 -0.51 -2.12 0.00 0.00 175.29 173.70 2pqz s LEU 19 N -0.82 4.42 0.06 2.90 1.43 -1.26 -0.54 118.68 124.87 2pqz s LEU 19 Ca 0.12 0.95 -0.04 0.00 -1.03 0.00 0.00 54.13 54.13 2pqz s LEU 19 Cb -0.10 -2.66 -0.03 0.00 0.03 0.00 0.00 46.19 43.43 2pqz s LEU 19 CO 0.01 0.22 0.04 -0.54 0.23 0.00 0.00 176.35 176.31 2pqz s LYS 20 N -0.53 0.69 -0.08 1.70 1.02 0.02 -4.98 119.74 117.58 2pqz s LYS 20 Ca 0.25 -1.14 -0.12 0.00 0.02 0.00 0.00 55.97 54.98 2pqz s LYS 20 Cb -0.17 0.25 -0.05 0.00 -0.52 0.00 0.00 37.83 37.35 2pqz s LYS 20 CO 0.13 -0.16 0.30 -2.00 -0.92 0.00 0.00 175.35 172.69 2pqz s GLU 21 N -3.90 3.86 0.05 1.68 2.12 -1.26 -0.73 118.70 120.52 2pqz s GLU 21 Ca 0.07 0.17 -0.12 0.00 0.36 0.00 0.00 54.97 55.45 2pqz s GLU 21 Cb 0.07 -3.26 0.01 0.00 0.26 0.00 0.00 34.13 31.21 2pqz s GLU 21 CO -0.10 0.60 0.26 0.00 -0.54 0.00 0.00 175.26 175.48 2pqz s ALA 22 N -0.67 -0.55 -0.19 6.30 0.00 0.27 -4.57 121.76 122.35 2pqz s ALA 22 Ca 0.19 -0.14 -0.18 0.00 0.00 0.00 0.00 51.96 51.83 2pqz s ALA 22 Cb -0.14 0.33 -0.03 0.00 0.00 0.00 0.00 23.12 23.28 2pqz s ALA 22 CO 0.08 -0.41 0.51 -1.17 0.00 0.00 0.00 175.76 174.77 2pqz s LEU 23 N -2.16 4.16 -0.37 0.00 2.96 0.15 -0.74 118.68 122.68 2pqz s LEU 23 Ca -0.04 0.68 -0.29 0.00 -0.22 0.00 0.00 54.13 54.26 2pqz s LEU 23 Cb -0.00 -2.70 0.01 0.00 0.50 0.00 0.00 46.19 44.00 2pqz s LEU 23 CO -0.04 -0.16 1.27 -0.76 -1.32 0.00 0.00 176.35 175.34 2pqz s LEU 24 N 1.52 3.76 -0.30 -0.68 1.43 -0.54 -0.88 118.68 123.00 2pqz s LEU 24 Ca 0.24 0.95 0.01 0.00 -1.03 0.00 0.00 54.13 54.30 2pqz s LEU 24 Cb -0.15 -3.54 0.09 0.00 0.03 0.00 0.00 46.19 42.61 2pqz s LEU 24 CO 0.10 -1.18 0.04 -0.62 0.23 0.00 0.00 176.35 174.92 2pqz s ASP 25 N 2.88 4.26 0.24 2.29 -1.08 -0.43 -4.78 116.67 120.04 2pqz s ASP 25 Ca 0.55 -1.71 0.25 0.00 -0.52 0.00 0.00 52.55 51.11 2pqz s ASP 25 Cb -0.13 -1.24 0.91 0.00 -1.46 0.00 0.00 42.92 41.00 2pqz s ASP 25 CO 0.26 -0.35 1.74 0.35 0.52 0.00 0.00 175.17 177.69 2pqz n THR 26 N 4.57 0.72 0.84 1.71 -2.24 -1.26 -2.24 114.28 116.38 2pqz n THR 26 Ca -0.02 0.01 0.13 0.00 -2.27 0.00 0.00 64.05 61.89 2pqz n THR 26 Cb 0.43 -0.91 0.40 0.00 -2.10 0.00 0.00 70.33 68.14 2pqz n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2pqz n GLY 27 N 0.57 -1.47 3.65 3.38 0.00 -1.26 -4.82 105.19 105.24 2pqz n GLY 27 Ca 0.04 -0.17 -0.39 0.00 0.00 0.00 0.00 46.02 45.49 2pqz n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pqz s ALA 28 N -3.05 3.56 0.26 4.61 0.00 -0.95 -4.96 121.76 121.22 2pqz s ALA 28 Ca 0.11 -0.47 0.00 0.00 0.00 0.00 0.00 51.96 51.60 2pqz s ALA 28 Cb 0.16 -2.84 0.34 0.00 0.00 0.00 0.00 23.12 20.77 2pqz s ALA 28 CO 0.62 -0.55 1.69 -0.44 0.00 0.00 0.00 175.76 177.08 2pqz h ASP 29 N 7.66 0.57 -2.35 0.00 3.32 -1.87 0.58 116.42 124.32 2pqz h ASP 29 Ca -0.32 -0.20 -0.61 0.00 0.02 0.00 0.00 57.03 55.92 2pqz h ASP 29 Cb 1.15 -0.16 -0.15 0.00 0.22 0.00 0.00 39.33 40.40 2pqz h ASP 29 CO 0.73 0.81 -0.77 -1.81 -1.72 0.00 0.00 179.24 176.49 2pqz s ASP 30 N -6.80 3.55 -0.12 6.45 1.01 -1.26 -2.91 116.67 116.59 2pqz s ASP 30 Ca -0.07 -1.01 -0.20 0.00 0.71 0.00 0.00 52.55 51.97 2pqz s ASP 30 Cb 0.13 -0.29 -0.04 0.00 1.01 0.00 0.00 42.92 43.74 2pqz s ASP 30 CO 0.80 0.04 0.56 -0.89 0.21 0.00 0.00 175.17 175.90 2pqz s THR 31 N -2.42 5.12 -0.04 -1.27 2.01 -1.26 -3.50 115.64 114.28 2pqz s THR 31 Ca 0.29 1.13 0.01 0.00 0.31 0.00 0.00 61.69 63.43 2pqz s THR 31 Cb -0.05 -3.90 0.02 0.00 0.01 0.00 0.00 72.50 68.58 2pqz s THR 31 CO 0.14 0.27 -0.04 0.54 -0.69 0.00 0.00 174.62 174.84 2pqz s VAL 32 N 0.89 0.53 0.16 3.82 0.11 -0.51 -0.80 120.40 124.60 2pqz s VAL 32 Ca 0.30 -0.12 0.09 0.00 -2.93 0.00 0.00 61.98 59.32 2pqz s VAL 32 Cb -0.16 -0.56 -0.04 0.00 -1.53 0.00 0.00 36.38 34.09 2pqz s VAL 32 CO 0.13 0.22 -0.20 -0.76 -3.33 0.00 0.00 175.10 171.15 2pqz s LEU 33 N 0.90 2.40 1.08 2.54 1.43 0.55 -1.17 118.68 126.41 2pqz s LEU 33 Ca -0.11 -0.82 -0.13 0.00 -1.03 0.00 0.00 54.13 52.03 2pqz s LEU 33 Cb -0.14 -0.94 0.20 0.00 0.03 0.00 0.00 46.19 45.34 2pqz s LEU 33 CO 0.00 0.03 0.83 -1.84 0.23 0.00 0.00 176.35 175.60 2pqz n GLU 34 N 0.47 -1.59 -1.67 1.70 0.28 -1.26 -1.77 120.64 116.81 2pqz n GLU 34 Ca -0.14 -0.42 -0.46 0.00 -0.16 0.00 0.00 57.16 55.97 2pqz n GLU 34 Cb 0.56 -2.12 -0.04 0.00 1.43 0.00 0.00 31.44 31.27 2pqz n GLU 34 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 2pqz n GLU 35 N -3.98 2.14 -3.57 3.44 -0.58 -1.23 -4.53 120.64 112.33 2pqz n GLU 35 Ca 0.05 0.77 -0.09 0.00 -0.42 0.00 0.00 57.16 57.47 2pqz n GLU 35 Cb 0.55 -2.52 -0.02 0.00 -0.57 0.00 0.00 31.44 28.87 2pqz n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2pqz s MET 36 N 0.70 1.23 0.14 3.49 0.23 -1.26 -5.03 119.30 118.79 2pqz s MET 36 Ca 0.77 -0.54 -0.22 0.00 -1.03 0.00 0.00 55.69 54.67 2pqz s MET 36 Cb -0.67 0.51 -0.07 0.00 -1.53 0.00 0.00 34.83 33.06 2pqz s MET 36 CO 0.40 -0.55 0.68 -1.12 -2.03 0.00 0.00 175.02 172.40 2pqz s SER 37 N -2.73 7.21 0.06 -1.18 0.01 -1.26 -5.02 113.70 110.78 2pqz s SER 37 Ca 0.05 1.45 0.01 0.00 1.31 0.00 0.00 55.95 58.78 2pqz s SER 37 Cb -0.02 -2.43 -0.03 0.00 0.21 0.00 0.00 66.02 63.75 2pqz s SER 37 CO -0.06 0.21 -0.06 -0.76 0.41 0.00 0.00 173.24 172.98 2pqz s LEU 38 N -1.26 2.38 0.44 2.44 1.43 -1.26 -4.94 118.68 117.91 2pqz s LEU 38 Ca 0.34 -0.77 -0.21 0.00 -1.03 0.00 0.00 54.13 52.46 2pqz s LEU 38 Cb -0.21 -0.06 -0.10 0.00 0.03 0.00 0.00 46.19 45.86 2pqz s LEU 38 CO 0.23 -0.36 0.99 -2.16 0.23 0.00 0.00 176.35 175.27 2pqz s PRO 39 N -2.68 4.09 0.04 1.29 0.04 -1.26 -4.96 135.00 131.56 2pqz s PRO 39 Ca -0.01 1.24 0.00 0.00 0.04 0.00 0.00 61.00 62.27 2pqz s PRO 39 Cb -0.02 -2.20 0.00 0.00 0.04 0.00 0.00 34.50 32.32 2pqz s PRO 39 CO -0.03 -0.16 0.00 0.41 0.04 0.00 0.00 177.00 177.26 2pqz n GLY 40 N -0.39 -1.70 3.84 0.56 0.00 -1.26 -4.95 105.19 101.28 2pqz n GLY 40 Ca 0.07 -2.03 -0.32 0.00 0.00 0.00 0.00 46.02 43.74 2pqz n GLY 40 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 2pqz s ARG 41 N 0.00 3.95 0.18 1.61 1.04 -1.26 -5.09 118.95 119.38 2pqz s ARG 41 Ca 0.00 0.96 -0.07 0.00 -1.04 0.00 0.00 55.73 55.58 2pqz s ARG 41 Cb 0.00 -2.14 -0.02 0.00 -2.04 0.00 0.00 34.95 30.76 2pqz s ARG 41 CO 0.00 -0.27 0.25 1.67 -0.04 0.00 0.00 175.30 176.91 2pqz s TRP 42 N -2.62 0.62 0.04 5.89 1.48 -1.26 -4.43 118.94 118.66 2pqz s TRP 42 Ca 0.59 -0.96 -0.03 0.00 -1.06 0.00 0.00 56.10 54.64 2pqz s TRP 42 Cb -0.10 -0.18 -0.02 0.00 -1.16 0.00 0.00 33.47 32.01 2pqz s TRP 42 CO 0.31 -0.72 0.03 -1.59 -4.06 0.00 0.00 176.95 170.92 2pqz s LYS 43 N -4.03 0.55 0.50 3.25 -2.85 -0.93 -4.92 119.74 111.30 2pqz s LYS 43 Ca 0.24 -0.89 -0.19 0.00 -1.00 0.00 0.00 55.97 54.12 2pqz s LYS 43 Cb 0.04 0.20 -0.08 0.00 -2.06 0.00 0.00 37.83 35.93 2pqz s LYS 43 CO 0.04 -0.12 1.02 -1.25 0.10 0.00 0.00 175.35 175.15 2pqz s PRO 44 N -2.89 3.80 0.04 1.78 0.04 -1.26 -0.45 135.00 136.07 2pqz s PRO 44 Ca -0.03 1.26 -0.07 0.00 0.04 0.00 0.00 61.00 62.20 2pqz s PRO 44 Cb 0.00 -2.10 -0.01 0.00 0.04 0.00 0.00 34.50 32.44 2pqz s PRO 44 CO -0.06 -0.42 0.13 0.21 0.04 0.00 0.00 177.00 176.90 2pqz s LYS 45 N -3.45 0.62 -0.09 4.56 2.20 -0.58 -4.86 119.74 118.15 2pqz s LYS 45 Ca 0.65 -0.72 0.01 0.00 -0.36 0.00 0.00 55.97 55.55 2pqz s LYS 45 Cb -0.14 0.25 -0.03 0.00 -1.51 0.00 0.00 37.83 36.40 2pqz s LYS 45 CO 0.23 -0.16 -0.09 -1.64 -0.36 0.00 0.00 175.35 173.32 2pqz s MET 46 N -2.60 2.92 0.06 4.03 -1.94 -1.26 -1.17 119.30 119.33 2pqz s MET 46 Ca -0.05 -0.60 0.04 0.00 -1.71 0.00 0.00 55.69 53.37 2pqz s MET 46 Cb -0.01 -2.59 -0.03 0.00 2.01 0.00 0.00 34.83 34.21 2pqz s MET 46 CO -0.04 0.52 -0.12 0.96 -0.01 0.00 0.00 175.02 176.33 2pqz s ILE 47 N -0.44 0.89 0.23 2.53 -4.36 -0.63 -4.97 121.20 114.45 2pqz s ILE 47 Ca 0.06 -1.18 -0.15 0.00 -0.26 0.00 0.00 60.65 59.12 2pqz s ILE 47 Cb -0.12 -0.88 0.01 0.00 1.25 0.00 0.00 42.46 42.71 2pqz s ILE 47 CO 0.02 -0.26 0.51 -0.83 0.24 0.00 0.00 174.94 174.63 2pqz s GLY 48 N -1.60 0.26 0.00 6.27 0.00 -1.26 -0.43 107.32 110.55 2pqz s GLY 48 Ca -0.05 -0.61 0.00 0.00 0.00 0.00 0.00 44.72 44.07 2pqz s GLY 48 CO 0.01 -0.46 0.00 0.61 0.00 0.00 0.00 173.10 173.27 2pqz n GLY 49 N -0.37 1.42 3.66 0.20 0.00 -0.55 -4.97 105.19 104.58 2pqz n GLY 49 Ca -0.05 -0.36 -0.47 0.00 0.00 0.00 0.00 46.02 45.15 2pqz n GLY 49 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2pqz n ILE 50 N 0.00 0.02 0.00 -0.61 5.41 -1.26 -0.87 119.36 122.06 2pqz n ILE 50 Ca 0.00 -0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.75 2pqz n ILE 50 Cb 0.00 -1.46 0.00 0.00 -0.71 0.00 0.00 39.64 37.47 2pqz n ILE 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 2pqz n GLY 51 N 3.34 1.29 0.00 7.39 0.00 -1.26 -4.94 105.19 111.01 2pqz n GLY 51 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 2pqz n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pqz n GLY 52 N -2.00 0.25 3.56 -0.02 0.00 -0.04 -5.07 105.19 101.87 2pqz n GLY 52 Ca 0.00 -2.27 -0.28 0.00 0.00 0.00 0.00 46.02 43.47 2pqz n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2pqz s PHE 53 N 0.00 2.65 0.14 1.61 0.40 -1.26 -1.48 117.98 120.03 2pqz s PHE 53 Ca 0.00 -0.21 0.07 0.00 -0.60 0.00 0.00 56.93 56.20 2pqz s PHE 53 Cb 0.00 -1.35 -0.04 0.00 0.51 0.00 0.00 43.02 42.15 2pqz s PHE 53 CO 0.00 0.46 -0.17 0.96 0.70 0.00 0.00 175.22 177.17 2pqz s ILE 54 N -1.44 1.60 -0.08 0.64 -4.36 0.42 -4.97 121.20 113.01 2pqz s ILE 54 Ca 0.22 -1.78 -0.15 0.00 -0.26 0.00 0.00 60.65 58.69 2pqz s ILE 54 Cb -0.10 -1.67 -0.05 0.00 1.25 0.00 0.00 42.46 41.89 2pqz s ILE 54 CO 0.14 -0.32 0.37 -0.75 0.24 0.00 0.00 174.94 174.62 2pqz s LYS 55 N -2.61 4.06 0.18 0.37 2.20 -1.26 -1.60 119.74 121.07 2pqz s LYS 55 Ca 0.12 0.29 0.04 0.00 -0.36 0.00 0.00 55.97 56.05 2pqz s LYS 55 Cb -0.06 -3.32 -0.05 0.00 -1.51 0.00 0.00 37.83 32.89 2pqz s LYS 55 CO 0.05 0.47 -0.05 0.14 -0.36 0.00 0.00 175.35 175.59 2pqz s VAL 56 N -0.30 1.02 -0.19 4.02 -7.23 -0.32 -4.41 120.40 112.98 2pqz s VAL 56 Ca 0.22 -2.03 -0.08 0.00 -1.81 0.00 0.00 61.98 58.27 2pqz s VAL 56 Cb -0.15 -2.05 -0.04 0.00 0.56 0.00 0.00 36.38 34.69 2pqz s VAL 56 CO 0.09 -0.57 0.09 -0.13 -0.31 0.00 0.00 175.10 174.28 2pqz s ARG 57 N -3.82 4.04 -0.32 4.82 0.52 0.11 -1.52 118.95 122.78 2pqz s ARG 57 Ca 0.22 -0.30 -0.14 0.00 -0.52 0.00 0.00 55.73 54.98 2pqz s ARG 57 Cb 0.04 -3.31 -0.02 0.00 0.52 0.00 0.00 34.95 32.18 2pqz s ARG 57 CO 0.04 0.25 0.32 -1.14 0.02 0.00 0.00 175.30 174.79 2pqz s GLN 58 N 0.46 3.67 -0.15 3.54 0.74 0.41 -1.02 119.66 127.31 2pqz s GLN 58 Ca 0.05 -0.37 -0.04 0.00 0.05 0.00 0.00 55.36 55.05 2pqz s GLN 58 Cb -0.12 -3.77 -0.03 0.00 1.10 0.00 0.00 33.01 30.19 2pqz s GLN 58 CO -0.00 -0.43 -0.02 0.71 -0.55 0.00 0.00 175.29 174.99 2pqz s TYR 59 N 1.95 3.06 0.27 1.67 1.51 -0.21 -2.20 117.35 123.40 2pqz s TYR 59 Ca 0.11 -0.20 0.06 0.00 -1.01 0.00 0.00 57.07 56.03 2pqz s TYR 59 Cb -0.16 -1.95 -0.03 0.00 -0.11 0.00 0.00 41.96 39.71 2pqz s TYR 59 CO 0.11 0.04 0.36 -0.51 -1.11 0.00 0.00 175.55 174.44 2pqz s ASP 60 N 0.23 6.04 -1.27 2.29 1.01 -1.26 -1.17 116.67 122.54 2pqz s ASP 60 Ca -0.01 -0.08 -0.03 0.00 0.71 0.00 0.00 52.55 53.14 2pqz s ASP 60 Cb -0.14 -1.57 -0.01 0.00 1.01 0.00 0.00 42.92 42.21 2pqz s ASP 60 CO 0.02 -0.17 0.72 0.00 0.21 0.00 0.00 175.17 175.96 2pqz n GLN 61 N -1.43 -4.32 -3.81 8.23 6.02 -1.17 -4.90 117.38 115.99 2pqz n GLN 61 Ca -0.06 0.62 -0.36 0.00 -0.01 0.00 0.00 57.00 57.19 2pqz n GLN 61 Cb 0.58 -5.11 -0.07 0.00 1.02 0.00 0.00 30.24 26.65 2pqz n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 2pqz s ILE 62 N -3.63 5.46 0.14 5.09 -1.09 -0.16 -4.82 121.20 122.20 2pqz s ILE 62 Ca 0.08 0.20 -0.28 0.00 -2.23 0.00 0.00 60.65 58.42 2pqz s ILE 62 Cb -0.02 -3.43 -0.07 0.00 -1.58 0.00 0.00 42.46 37.36 2pqz s ILE 62 CO 0.81 0.54 0.89 -0.76 -1.23 0.00 0.00 174.94 175.19 2pqz s LEU 63 N -0.39 4.55 0.01 2.97 1.43 -1.26 -1.59 118.68 124.40 2pqz s LEU 63 Ca 0.12 1.75 -0.05 0.00 -1.03 0.00 0.00 54.13 54.92 2pqz s LEU 63 Cb -0.12 -3.49 -0.01 0.00 0.03 0.00 0.00 46.19 42.61 2pqz s LEU 63 CO 0.01 0.05 0.08 -0.51 0.23 0.00 0.00 176.35 176.21 2pqz s ILE 64 N -0.50 0.09 -0.15 -0.59 2.07 -0.42 -4.51 121.20 117.19 2pqz s ILE 64 Ca 0.42 -0.78 0.02 0.00 -1.41 0.00 0.00 60.65 58.90 2pqz s ILE 64 Cb -0.24 -0.38 0.01 0.00 0.13 0.00 0.00 42.46 41.98 2pqz s ILE 64 CO 0.29 -0.43 -0.21 -1.83 -1.91 0.00 0.00 174.94 170.85 2pqz s GLU 65 N -1.44 2.98 -0.21 3.50 4.04 -0.34 -0.98 118.70 126.24 2pqz s GLU 65 Ca -0.15 -0.83 0.01 0.00 0.04 0.00 0.00 54.97 54.03 2pqz s GLU 65 Cb -0.08 -2.45 0.05 0.00 0.02 0.00 0.00 34.13 31.67 2pqz s GLU 65 CO 0.01 -0.07 -0.10 0.42 -1.84 0.00 0.00 175.26 173.68 2pqz s ILE 66 N 0.95 1.67 -1.33 1.83 1.01 0.34 -0.75 121.20 124.92 2pqz s ILE 66 Ca -0.04 -1.08 -0.09 0.00 0.00 0.00 0.00 60.65 59.44 2pqz s ILE 66 Cb -0.15 -1.77 0.06 0.00 0.01 0.00 0.00 42.46 40.61 2pqz s ILE 66 CO -0.05 0.12 0.52 0.00 0.00 0.00 0.00 174.94 175.53 2pqz n GLY 68 N -1.23 0.84 3.53 0.00 0.00 -1.26 -5.02 105.19 102.05 2pqz n GLY 68 Ca -0.03 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.65 2pqz n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2pqz s HIS 69 N -3.30 3.12 0.16 1.61 4.02 0.15 -5.07 115.29 115.98 2pqz s HIS 69 Ca 0.00 -0.20 -0.28 0.00 1.02 0.00 0.00 55.06 55.59 2pqz s HIS 69 Cb 0.00 -2.06 -0.07 0.00 -1.02 0.00 0.00 32.58 29.42 2pqz s HIS 69 CO 0.00 -0.04 0.89 0.15 1.02 0.00 0.00 174.74 176.76 2pqz s LYS 70 N 0.65 4.71 0.24 1.40 1.02 -1.26 -0.51 119.74 125.99 2pqz s LYS 70 Ca 0.01 1.36 -0.11 0.00 0.02 0.00 0.00 55.97 57.26 2pqz s LYS 70 Cb -0.14 -3.32 -0.01 0.00 -0.52 0.00 0.00 37.83 33.85 2pqz s LYS 70 CO 0.02 0.40 0.41 0.00 -0.92 0.00 0.00 175.35 175.27 2pqz s ALA 71 N -0.67 0.01 -0.00 5.17 0.00 -0.15 -4.87 121.76 121.25 2pqz s ALA 71 Ca 0.42 -1.02 0.02 0.00 0.00 0.00 0.00 51.96 51.38 2pqz s ALA 71 Cb -0.24 1.12 -0.01 0.00 0.00 0.00 0.00 23.12 23.99 2pqz s ALA 71 CO 0.29 -0.80 -0.07 -1.50 0.00 0.00 0.00 175.76 173.68 2pqz s ILE 72 N -4.04 0.56 -0.06 0.00 2.07 -1.26 -1.30 121.20 117.16 2pqz s ILE 72 Ca 0.25 -0.34 -0.21 0.00 -1.41 0.00 0.00 60.65 58.94 2pqz s ILE 72 Cb 0.01 -0.48 0.07 0.00 0.13 0.00 0.00 42.46 42.19 2pqz s ILE 72 CO 0.09 0.13 0.94 0.61 -1.91 0.00 0.00 174.94 174.80 2pqz n GLY 73 N 2.83 0.20 3.74 1.50 0.00 -0.62 -4.91 105.19 107.93 2pqz n GLY 73 Ca -0.14 -0.95 -0.40 0.00 0.00 0.00 0.00 46.02 44.53 2pqz n GLY 73 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2pqz s THR 74 N -2.01 4.06 -0.07 2.61 -4.23 -1.26 -0.99 115.64 113.75 2pqz s THR 74 Ca 0.22 1.92 0.03 0.00 -1.18 0.00 0.00 61.69 62.68 2pqz s THR 74 Cb -0.00 -4.22 0.01 0.00 1.34 0.00 0.00 72.50 69.63 2pqz s THR 74 CO -0.02 0.40 -0.15 -0.69 -0.54 0.00 0.00 174.62 173.62 2pqz s VAL 75 N -0.72 1.33 -0.09 2.29 1.01 -0.31 -4.47 120.40 119.45 2pqz s VAL 75 Ca 0.44 -0.59 -0.07 0.00 0.00 0.00 0.00 61.98 61.76 2pqz s VAL 75 Cb -0.27 -1.19 -0.04 0.00 0.00 0.00 0.00 36.38 34.88 2pqz s VAL 75 CO 0.33 0.40 0.17 -0.76 0.00 0.00 0.00 175.10 175.24 2pqz s LEU 76 N 0.58 4.39 -0.08 3.92 1.43 0.02 -1.04 118.68 127.90 2pqz s LEU 76 Ca -0.15 0.48 0.02 0.00 -1.03 0.00 0.00 54.13 53.45 2pqz s LEU 76 Cb -0.16 -2.23 0.01 0.00 0.03 0.00 0.00 46.19 43.85 2pqz s LEU 76 CO 0.05 0.37 -0.14 -0.69 0.23 0.00 0.00 176.35 176.17 2pqz s VAL 77 N -1.10 1.29 -1.08 -1.59 1.01 -0.19 -0.33 120.40 118.41 2pqz s VAL 77 Ca 0.18 -0.56 0.00 0.00 0.00 0.00 0.00 61.98 61.61 2pqz s VAL 77 Cb -0.12 -1.17 0.00 0.00 0.00 0.00 0.00 36.38 35.08 2pqz s VAL 77 CO 0.08 0.39 0.00 0.61 0.00 0.00 0.00 175.10 176.18 2pqz n GLY 78 N 3.90 -1.20 2.28 4.51 0.00 -0.73 -0.71 105.19 113.23 2pqz n GLY 78 Ca -0.21 -0.88 -0.34 0.00 0.00 0.00 0.00 46.02 44.60 2pqz n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2pqz n PRO 79 N 0.00 3.33 -2.71 1.61 -0.04 -1.26 -3.49 135.00 132.45 2pqz n PRO 79 Ca 0.00 -1.96 -0.40 0.00 -0.04 0.00 0.00 63.50 61.10 2pqz n PRO 79 Cb 0.00 -2.65 -0.05 0.00 -0.04 0.00 0.00 33.50 30.76 2pqz n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 2pqz s THR 80 N 2.05 4.11 -0.72 0.52 -1.32 -1.26 -4.95 115.64 114.07 2pqz s THR 80 Ca 0.68 2.00 0.21 0.00 -1.21 0.00 0.00 61.69 63.37 2pqz s THR 80 Cb 0.20 -4.28 0.21 0.00 -1.51 0.00 0.00 72.50 67.12 2pqz s THR 80 CO -0.05 0.43 1.65 -0.81 -2.21 0.00 0.00 174.62 173.63 2pqz n PRO 81 N 1.83 0.12 -3.75 7.08 -0.04 -1.26 -4.69 135.00 134.29 2pqz n PRO 81 Ca -0.01 0.31 -0.13 0.00 -0.04 0.00 0.00 63.50 63.64 2pqz n PRO 81 Cb 0.47 -1.71 -0.10 0.00 -0.04 0.00 0.00 33.50 32.12 2pqz n PRO 81 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2pqz s VAL 82 N -3.17 0.01 -0.01 0.52 0.11 -1.26 -5.11 120.40 111.50 2pqz s VAL 82 Ca 0.06 -0.11 -0.30 0.00 -2.93 0.00 0.00 61.98 58.70 2pqz s VAL 82 Cb 0.10 -0.53 -0.04 0.00 -1.53 0.00 0.00 36.38 34.38 2pqz s VAL 82 CO 0.38 -0.06 1.23 0.20 -3.33 0.00 0.00 175.10 173.52 2pqz s ASN 83 N -0.18 7.03 -0.10 3.54 0.01 -1.26 -4.78 114.94 119.19 2pqz s ASN 83 Ca -0.03 1.92 0.03 0.00 -0.71 0.00 0.00 52.86 54.07 2pqz s ASN 83 Cb -0.03 -2.56 0.01 0.00 0.41 0.00 0.00 41.25 39.07 2pqz s ASN 83 CO 0.01 -0.57 -0.19 -0.63 -1.51 0.00 0.00 177.10 174.21 2pqz s ILE 84 N 1.90 1.74 -0.39 0.60 -1.09 -0.32 -0.68 121.20 122.96 2pqz s ILE 84 Ca 0.58 -0.82 -0.16 0.00 -2.23 0.00 0.00 60.65 58.02 2pqz s ILE 84 Cb -0.27 -1.54 0.01 0.00 -1.58 0.00 0.00 42.46 39.08 2pqz s ILE 84 CO 0.25 0.49 0.38 -0.63 -1.23 0.00 0.00 174.94 174.20 2pqz s ILE 85 N 0.63 5.15 0.66 2.92 -1.09 -0.06 -1.43 121.20 127.98 2pqz s ILE 85 Ca -0.13 -0.28 0.04 0.00 -2.23 0.00 0.00 60.65 58.04 2pqz s ILE 85 Cb -0.16 -3.94 0.11 0.00 -1.58 0.00 0.00 42.46 36.89 2pqz s ILE 85 CO 0.04 -0.29 0.91 -0.83 -1.23 0.00 0.00 174.94 173.54 2pqz s GLY 86 N 1.76 1.74 0.50 6.18 0.00 -1.23 -1.31 107.32 114.96 2pqz s GLY 86 Ca 0.10 -1.94 0.15 0.00 0.00 0.00 0.00 44.72 43.03 2pqz s GLY 86 CO 0.12 -1.41 2.13 3.21 0.00 0.00 0.00 173.10 177.16 2pqz h ARG 87 N -0.23 0.08 -0.16 2.90 3.08 -0.93 -0.61 114.38 118.51 2pqz h ARG 87 Ca -0.33 -0.00 0.05 0.00 0.07 0.00 0.00 59.98 59.76 2pqz h ARG 87 Cb 1.28 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 31.30 2pqz h ARG 87 CO 0.40 0.05 0.12 -2.95 -1.07 0.00 0.00 179.97 176.52 2pqz h ASN 88 N 0.08 0.00 0.00 7.04 -1.07 -1.78 -1.65 115.58 118.20 2pqz h ASN 88 Ca 0.03 0.00 -0.34 0.00 0.07 0.00 0.00 56.30 56.06 2pqz h ASN 88 Cb 0.02 0.00 -0.06 0.00 -2.07 0.00 0.00 38.32 36.21 2pqz h ASN 88 CO -0.01 0.00 -2.29 0.18 0.07 0.00 0.00 177.43 175.39 2pqz n LEU 89 N -4.45 0.25 -0.02 6.14 4.77 -0.75 -4.44 117.00 118.50 2pqz n LEU 89 Ca 0.01 -0.01 0.04 0.00 -0.03 0.00 0.00 56.01 56.02 2pqz n LEU 89 Cb 0.25 0.35 0.41 0.00 -2.33 0.00 0.00 43.42 42.10 2pqz n LEU 89 CO 0.34 0.50 1.17 -0.07 -1.33 0.00 0.00 177.39 178.00 2pqz h LEU 90 N 0.00 0.50 -1.12 2.23 3.38 -0.83 -1.98 115.31 117.49 2pqz h LEU 90 Ca -0.51 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.41 2pqz h LEU 90 Cb 2.13 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 42.73 2pqz h LEU 90 CO 0.02 0.36 0.17 0.71 0.09 0.00 0.00 178.44 179.79 2pqz h THR 91 N 0.59 1.21 0.00 0.22 1.35 -1.52 -1.35 112.91 113.40 2pqz h THR 91 Ca 0.16 -0.71 -0.06 0.00 -0.55 0.00 0.00 66.41 65.25 2pqz h THR 91 Cb -0.05 0.62 -0.01 0.00 -1.73 0.00 0.00 68.15 66.98 2pqz h THR 91 CO -0.04 0.27 -0.29 1.56 -0.25 0.00 0.00 175.52 176.77 2pqz h GLN 92 N 0.78 0.00 -0.37 4.72 1.08 -1.58 -1.66 115.11 118.08 2pqz h GLN 92 Ca 0.18 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.38 2pqz h GLN 92 Cb 0.22 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.65 2pqz h GLN 92 CO -0.01 0.29 0.00 0.44 -0.95 0.00 0.00 178.83 178.60 2pqz n ILE 93 N -3.66 0.48 -2.05 2.54 -5.35 -1.12 -4.94 119.36 105.26 2pqz n ILE 93 Ca -0.01 -0.63 -0.04 0.00 -0.27 0.00 0.00 62.75 61.80 2pqz n ILE 93 Cb 0.41 0.63 -0.00 0.00 -1.74 0.00 0.00 39.64 38.94 2pqz n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2pqz n GLY 94 N 1.36 0.21 3.72 3.28 0.00 -0.62 -5.01 105.19 108.12 2pqz n GLY 94 Ca 0.18 -0.71 -0.42 0.00 0.00 0.00 0.00 46.02 45.08 2pqz n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pqz s THR 96 N 0.68 1.09 -0.06 0.00 -4.23 -1.26 -4.72 115.64 107.13 2pqz s THR 96 Ca 0.52 -1.91 -0.16 0.00 -1.18 0.00 0.00 61.69 58.95 2pqz s THR 96 Cb -0.24 -1.68 -0.05 0.00 1.34 0.00 0.00 72.50 71.87 2pqz s THR 96 CO 0.29 -0.68 0.43 -0.76 -0.54 0.00 0.00 174.62 173.36 2pqz s LEU 97 N -2.91 4.38 -0.03 4.79 1.43 -1.26 -5.08 118.68 119.99 2pqz s LEU 97 Ca 0.13 0.87 -0.00 0.00 -1.03 0.00 0.00 54.13 54.10 2pqz s LEU 97 Cb 0.01 -2.62 0.03 0.00 0.03 0.00 0.00 46.19 43.63 2pqz s LEU 97 CO 0.00 0.17 0.02 0.20 0.23 0.00 0.00 176.35 176.97 2pqz s ASN 98 N -0.25 0.44 0.00 2.29 -0.87 -1.26 -5.29 114.94 110.00 2pqz s ASN 98 Ca 0.24 0.01 0.00 0.00 -1.57 0.00 0.00 52.86 51.54 2pqz s ASN 98 Cb -0.16 -0.16 0.00 0.00 -0.02 0.00 0.00 41.25 40.91 2pqz s ASN 98 CO 0.11 -0.13 0.00 2.22 -2.57 0.00 0.00 177.10 176.73