#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1yit s GLN 2 N 0.00 3.59 -0.20 3.17 -1.52 -1.26 -1.78 119.66 121.65 1yit s GLN 2 Ca 0.00 -0.16 -0.13 0.00 -1.95 0.00 0.00 55.36 53.12 1yit s GLN 2 Cb 0.00 -2.83 0.06 0.00 -0.22 0.00 0.00 33.01 30.03 1yit s GLN 2 CO 0.00 0.42 0.50 1.41 -0.25 0.00 0.00 175.29 177.37 1yit s MET 3 N -2.96 0.51 0.15 2.91 -2.45 0.04 -4.90 119.30 112.62 1yit s MET 3 Ca 0.40 0.87 -0.31 0.00 -1.25 0.00 0.00 55.69 55.40 1yit s MET 3 Cb -0.12 0.09 -0.10 0.00 1.25 0.00 0.00 34.83 35.95 1yit s MET 3 CO 0.27 -0.14 1.69 -1.25 1.05 0.00 0.00 175.02 176.64 1yit s PRO 4 N 1.19 4.17 0.44 4.11 0.04 -1.26 0.48 135.00 144.17 1yit s PRO 4 Ca -0.07 2.49 0.11 0.00 0.04 0.00 0.00 61.00 63.56 1yit s PRO 4 Cb -0.06 -3.29 1.00 0.00 0.04 0.00 0.00 34.50 32.18 1yit s PRO 4 CO -0.11 -0.73 2.07 -0.09 0.04 0.00 0.00 177.00 178.18 1yit h ARG 5 N 7.43 0.37 -4.16 4.56 9.65 -1.80 -3.43 114.38 127.00 1yit h ARG 5 Ca -0.43 -0.02 -0.23 0.00 -1.10 0.00 0.00 59.98 58.20 1yit h ARG 5 Cb 1.21 -0.08 -0.23 0.00 -1.39 0.00 0.00 29.97 29.47 1yit h ARG 5 CO 0.94 0.25 -0.72 1.03 2.80 0.00 0.00 179.97 184.27 1yit s ARG 6 N -5.37 0.35 -0.10 0.20 0.52 -1.26 -0.55 118.95 112.74 1yit s ARG 6 Ca -0.07 -0.53 -0.31 0.00 -0.52 0.00 0.00 55.73 54.29 1yit s ARG 6 Cb 0.18 -0.08 0.12 0.00 0.52 0.00 0.00 34.95 35.68 1yit s ARG 6 CO 0.72 0.00 1.03 -0.59 0.02 0.00 0.00 175.30 176.48 1yit s PHE 7 N -1.11 -0.26 0.23 -0.53 -0.12 -0.68 -4.99 117.98 110.53 1yit s PHE 7 Ca -0.10 0.20 -0.30 0.00 -0.05 0.00 0.00 56.93 56.68 1yit s PHE 7 Cb -0.08 0.52 -0.09 0.00 -0.63 0.00 0.00 43.02 42.74 1yit s PHE 7 CO -0.00 -0.38 0.96 -0.80 -0.05 0.00 0.00 175.22 174.95 1yit s ASN 8 N -2.20 7.59 -0.08 1.98 0.01 -1.26 -0.61 114.94 120.36 1yit s ASN 8 Ca 0.06 1.98 -0.32 0.00 -0.71 0.00 0.00 52.86 53.87 1yit s ASN 8 Cb -0.01 -2.61 0.12 0.00 0.41 0.00 0.00 41.25 39.16 1yit s ASN 8 CO -0.06 0.10 1.20 0.28 -1.51 0.00 0.00 177.10 177.11 1yit s THR 9 N -1.07 0.00 0.18 1.60 -1.32 -0.39 -4.92 115.64 109.72 1yit s THR 9 Ca 0.42 -0.14 -0.32 0.00 -1.21 0.00 0.00 61.69 60.44 1yit s THR 9 Cb -0.27 -1.48 -0.11 0.00 -1.51 0.00 0.00 72.50 69.14 1yit s THR 9 CO 0.33 0.00 1.63 -0.47 -2.21 0.00 0.00 174.62 173.90 1yit s TYR 10 N -2.53 3.00 -0.40 9.09 5.04 -1.26 -1.63 117.35 128.65 1yit s TYR 10 Ca 0.11 0.52 -0.10 0.00 -2.44 0.00 0.00 57.07 55.17 1yit s TYR 10 Cb 0.01 -4.01 0.06 0.00 0.35 0.00 0.00 41.96 38.37 1yit s TYR 10 CO -0.04 -3.77 0.23 0.00 -1.34 0.00 0.00 175.55 170.63 1yit h PRO 12 N 8.41 0.00 0.00 0.00 0.13 -1.94 0.36 132.00 138.95 1yit h PRO 12 Ca -0.24 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.82 1yit h PRO 12 Cb 1.09 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.21 1yit h PRO 12 CO 0.72 0.00 -0.47 0.45 -0.23 0.00 0.00 178.00 178.47 1yit h HIS 13 N 0.00 0.00 0.00 1.56 3.86 -1.94 -3.37 115.15 115.26 1yit h HIS 13 Ca 0.00 0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.19 1yit h HIS 13 Cb 0.55 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.01 1yit h HIS 13 CO 0.00 0.76 -0.09 0.00 0.86 0.00 0.00 177.93 179.46 1yit n ASN 15 N -3.18 -3.61 -3.56 0.00 3.02 0.08 -5.00 115.26 103.01 1yit n ASN 15 Ca 0.01 -0.00 -0.17 0.00 -0.03 0.00 0.00 54.58 54.39 1yit n ASN 15 Cb 0.42 -2.83 -0.06 0.00 -0.61 0.00 0.00 39.78 36.70 1yit n ASN 15 CO 0.00 0.00 0.00 -1.83 -2.62 0.00 0.00 177.26 172.81 1yit s GLU 16 N -4.51 1.00 0.17 3.52 -1.05 -1.23 -4.99 118.70 111.61 1yit s GLU 16 Ca 0.00 0.18 -0.32 0.00 -0.15 0.00 0.00 54.97 54.69 1yit s GLU 16 Cb 0.00 0.47 -0.10 0.00 -0.44 0.00 0.00 34.13 34.05 1yit s GLU 16 CO 0.00 -0.31 1.59 -1.01 0.95 0.00 0.00 175.26 176.49 1yit s HIS 17 N -1.23 3.03 0.23 4.83 3.76 -1.26 -2.87 115.29 121.78 1yit s HIS 17 Ca -0.11 0.58 0.01 0.00 -0.15 0.00 0.00 55.06 55.38 1yit s HIS 17 Cb -0.01 -3.96 -0.04 0.00 1.11 0.00 0.00 32.58 29.68 1yit s HIS 17 CO 0.09 -3.57 0.15 -1.14 -0.85 0.00 0.00 174.74 169.41 1yit s GLN 18 N 1.17 1.32 -0.36 1.40 2.00 -0.65 -4.91 119.66 119.63 1yit s GLN 18 Ca 0.71 -1.71 -0.23 0.00 -2.00 0.00 0.00 55.36 52.13 1yit s GLN 18 Cb -0.45 0.20 0.01 0.00 0.80 0.00 0.00 33.01 33.57 1yit s GLN 18 CO 0.31 -0.42 0.77 -2.00 -0.50 0.00 0.00 175.29 173.45 1yit s GLU 19 N -4.03 3.76 0.26 1.67 2.12 -1.26 -1.27 118.70 119.95 1yit s GLU 19 Ca 0.39 0.30 0.05 0.00 0.36 0.00 0.00 54.97 56.07 1yit s GLU 19 Cb 0.06 -3.80 -0.03 0.00 0.26 0.00 0.00 34.13 30.62 1yit s GLU 19 CO 0.15 -0.82 0.39 -1.01 -0.54 0.00 0.00 175.26 173.42 1yit s HIS 20 N 3.04 3.42 -0.09 5.30 3.76 0.22 -0.87 115.29 130.06 1yit s HIS 20 Ca 0.31 -0.01 0.04 0.00 -0.15 0.00 0.00 55.06 55.24 1yit s HIS 20 Cb -0.13 -1.64 0.00 0.00 1.11 0.00 0.00 32.58 31.91 1yit s HIS 20 CO 0.16 0.36 -0.23 -2.00 -0.85 0.00 0.00 174.74 172.19 1yit s GLU 21 N -4.03 2.84 -0.08 1.40 2.12 0.22 -1.69 118.70 119.47 1yit s GLU 21 Ca 0.36 -0.83 -0.15 0.00 0.36 0.00 0.00 54.97 54.71 1yit s GLU 21 Cb -0.09 -2.18 -0.05 0.00 0.26 0.00 0.00 34.13 32.07 1yit s GLU 21 CO 0.30 0.18 0.39 0.08 -0.54 0.00 0.00 175.26 175.67 1yit s VAL 22 N 0.33 5.17 0.02 3.70 1.01 0.28 -0.65 120.40 130.25 1yit s VAL 22 Ca -0.17 0.78 0.01 0.00 0.00 0.00 0.00 61.98 62.60 1yit s VAL 22 Cb -0.17 -3.71 -0.01 0.00 0.00 0.00 0.00 36.38 32.48 1yit s VAL 22 CO 0.08 0.45 -0.04 -0.70 0.00 0.00 0.00 175.10 174.89 1yit s GLU 23 N -0.14 0.32 -0.11 2.72 2.12 -0.78 -4.91 118.70 117.92 1yit s GLU 23 Ca 0.22 -0.46 -0.28 0.00 0.36 0.00 0.00 54.97 54.81 1yit s GLU 23 Cb -0.15 -0.09 -0.02 0.00 0.26 0.00 0.00 34.13 34.14 1yit s GLU 23 CO 0.10 0.01 0.91 0.15 -0.54 0.00 0.00 175.26 175.89 1yit s LYS 24 N -1.00 4.40 -0.26 4.30 1.02 -1.26 -0.58 119.74 126.36 1yit s LYS 24 Ca -0.09 1.22 -0.29 0.00 0.02 0.00 0.00 55.97 56.84 1yit s LYS 24 Cb -0.07 -3.53 -0.06 0.00 -0.52 0.00 0.00 37.83 33.65 1yit s LYS 24 CO -0.00 -0.24 2.24 0.28 -0.92 0.00 0.00 175.35 176.71 1yit n VAL 25 N 4.43 0.28 -2.78 3.17 0.31 -0.86 -4.91 118.33 117.98 1yit n VAL 25 Ca 0.06 -0.47 -0.42 0.00 -0.01 0.00 0.00 64.34 63.50 1yit n VAL 25 Cb 0.49 -2.47 -0.03 0.00 -0.91 0.00 0.00 33.84 30.92 1yit n VAL 25 CO 0.00 0.00 0.00 -0.13 -1.32 0.00 0.00 176.83 175.38 1yit s ARG 26 N 6.55 4.50 0.09 5.55 0.52 -1.26 -4.98 118.95 129.91 1yit s ARG 26 Ca 1.02 1.29 -0.33 0.00 -0.52 0.00 0.00 55.73 57.19 1yit s ARG 26 Cb -0.39 -3.48 -0.12 0.00 0.52 0.00 0.00 34.95 31.48 1yit s ARG 26 CO 0.36 -0.10 1.74 0.43 0.02 0.00 0.00 175.30 177.75 1yit n SER 27 N 4.17 3.52 -4.82 0.23 7.64 -1.26 -4.97 113.62 118.12 1yit n SER 27 Ca 0.05 1.03 -0.31 0.00 1.01 0.00 0.00 58.87 60.65 1yit n SER 27 Cb 0.50 -1.46 0.04 0.00 -1.01 0.00 0.00 64.21 62.29 1yit n SER 27 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1yit s GLY 28 N 2.25 1.70 0.29 0.23 0.00 -1.26 -5.03 107.32 105.49 1yit s GLY 28 Ca 0.83 0.09 -0.09 0.00 0.00 0.00 0.00 44.72 45.54 1yit s GLY 28 CO 0.41 0.39 0.61 -1.60 0.00 0.00 0.00 173.10 172.91 1yit s ARG 29 N -4.99 3.78 0.30 2.90 3.52 -1.26 -5.07 118.95 118.13 1yit s ARG 29 Ca 0.58 0.28 -0.18 0.00 -0.13 0.00 0.00 55.73 56.29 1yit s ARG 29 Cb -0.14 -2.58 -0.09 0.00 -1.56 0.00 0.00 34.95 30.59 1yit s ARG 29 CO 0.53 0.21 0.76 -0.65 -0.81 0.00 0.00 175.30 175.35 1yit s GLN 30 N -3.21 4.14 0.05 5.12 -0.21 -1.26 -4.99 119.66 119.30 1yit s GLN 30 Ca 0.48 0.82 0.12 0.00 0.02 0.00 0.00 55.36 56.80 1yit s GLN 30 Cb -0.11 -2.58 -0.18 0.00 1.00 0.00 0.00 33.01 31.15 1yit s GLN 30 CO 0.25 0.23 0.91 1.79 -2.12 0.00 0.00 175.29 176.34 1yit h THR 31 N 2.26 0.97 -0.26 -0.19 1.35 -2.03 -3.47 112.91 111.53 1yit h THR 31 Ca -0.48 -2.66 -0.11 0.00 -0.55 0.00 0.00 66.41 62.61 1yit h THR 31 Cb 1.18 2.43 -0.04 0.00 -1.73 0.00 0.00 68.15 69.99 1yit h THR 31 CO 0.65 0.55 -0.10 0.61 -0.25 0.00 0.00 175.52 176.98 1yit n GLY 32 N 1.44 0.79 0.00 5.82 0.00 -1.26 -4.87 105.19 107.11 1yit n GLY 32 Ca -0.10 -0.54 0.00 0.00 0.00 0.00 0.00 46.02 45.38 1yit n GLY 32 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1yit n MET 33 N -2.50 1.37 -1.21 1.61 2.81 -1.26 -4.78 117.12 113.16 1yit n MET 33 Ca -0.05 -1.09 -0.29 0.00 -1.81 0.00 0.00 57.70 54.45 1yit n MET 33 Cb 0.22 -1.00 0.16 0.00 -0.71 0.00 0.00 33.22 31.89 1yit n MET 33 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 1yit s LYS 34 N -0.59 0.83 0.21 0.03 3.01 -1.26 -4.83 119.74 117.13 1yit s LYS 34 Ca 0.00 0.63 -0.10 0.00 -1.01 0.00 0.00 55.97 55.49 1yit s LYS 34 Cb 0.00 -1.77 0.24 0.00 -1.01 0.00 0.00 37.83 35.29 1yit s LYS 34 CO 0.00 -2.49 1.78 2.35 0.51 0.00 0.00 175.35 177.50 1yit h TRP 35 N -1.72 0.54 -0.64 3.18 7.01 -2.00 -1.27 115.95 121.05 1yit h TRP 35 Ca -0.52 0.03 0.03 0.00 2.11 0.00 0.00 58.89 60.53 1yit h TRP 35 Cb 1.31 -0.15 -0.03 0.00 -2.10 0.00 0.00 29.16 28.18 1yit h TRP 35 CO 0.35 0.22 0.42 0.97 -2.79 0.00 0.00 178.44 177.61 1yit h ILE 36 N 0.55 1.10 -0.41 2.65 6.09 -1.99 -1.10 117.51 124.39 1yit h ILE 36 Ca 0.29 -0.27 -0.07 0.00 -1.37 0.00 0.00 64.86 63.44 1yit h ILE 36 Cb 0.26 0.25 -0.02 0.00 0.47 0.00 0.00 36.82 37.78 1yit h ILE 36 CO -0.23 0.14 -0.03 0.44 -3.07 0.00 0.00 178.15 175.40 1yit h ASP 37 N 0.79 0.66 -0.09 2.19 3.32 -1.57 -2.25 116.42 119.47 1yit h ASP 37 Ca 0.25 -0.16 -0.06 0.00 0.02 0.00 0.00 57.03 57.09 1yit h ASP 37 Cb 0.04 -0.17 0.00 0.00 0.22 0.00 0.00 39.33 39.41 1yit h ASP 37 CO -0.07 0.75 -0.16 0.03 -1.72 0.00 0.00 179.24 178.07 1yit h ARG 38 N 0.64 0.27 -0.61 3.56 3.08 -0.89 -3.12 114.38 117.31 1yit h ARG 38 Ca 0.12 -0.17 0.06 0.00 0.07 0.00 0.00 59.98 60.06 1yit h ARG 38 Cb 0.45 0.02 -0.04 0.00 0.08 0.00 0.00 29.97 30.48 1yit h ARG 38 CO 0.02 0.75 0.40 0.37 -1.07 0.00 0.00 179.97 180.45 1yit h GLN 39 N -0.18 0.58 -0.16 0.04 4.15 -1.11 0.20 115.11 118.63 1yit h GLN 39 Ca 0.01 -0.03 -0.00 0.00 0.77 0.00 0.00 58.65 59.39 1yit h GLN 39 Cb 0.74 -0.13 -0.01 0.00 0.21 0.00 0.00 27.48 28.29 1yit h GLN 39 CO 0.04 0.38 0.09 -0.09 -1.93 0.00 0.00 178.83 177.32 1yit h ARG 40 N 0.60 0.22 0.02 1.69 2.43 -1.39 0.42 114.38 118.37 1yit h ARG 40 Ca 0.26 -0.02 -0.00 0.00 -0.81 0.00 0.00 59.98 59.41 1yit h ARG 40 Cb 0.27 -0.05 0.00 0.00 -0.42 0.00 0.00 29.97 29.77 1yit h ARG 40 CO -0.08 0.21 -0.01 0.93 -1.51 0.00 0.00 179.97 179.51 1yit h GLU 41 N 0.18 -0.02 0.26 0.20 5.08 -1.25 -2.00 114.58 117.02 1yit h GLU 41 Ca 0.06 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.41 1yit h GLU 41 Cb 0.05 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.29 1yit h GLU 41 CO -0.01 0.25 -0.29 -0.09 -1.00 0.00 0.00 179.01 177.87 1yit h ARG 42 N -0.30 -0.53 0.00 2.33 2.43 -0.45 -3.18 114.38 114.68 1yit h ARG 42 Ca -0.00 0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.20 1yit h ARG 42 Cb 0.28 0.12 -0.00 0.00 -0.42 0.00 0.00 29.97 29.95 1yit h ARG 42 CO 0.00 -0.36 -0.01 -0.91 -1.51 0.00 0.00 179.97 177.19 1yit h ASN 43 N -0.55 0.00 -3.21 -3.80 4.21 -0.25 -3.44 115.58 108.53 1yit h ASN 43 Ca -0.03 0.00 -0.55 0.00 1.21 0.00 0.00 56.30 56.93 1yit h ASN 43 Cb 0.49 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.67 1yit h ASN 43 CO -0.05 0.01 0.58 -0.44 -1.29 0.00 0.00 177.43 176.23 1yit s SER 44 N -5.52 7.17 0.00 5.81 0.01 -0.75 -4.97 113.70 115.45 1yit s SER 44 Ca -0.01 1.73 0.00 0.00 1.31 0.00 0.00 55.95 58.98 1yit s SER 44 Cb 0.10 -2.56 0.00 0.00 0.21 0.00 0.00 66.02 63.77 1yit s SER 44 CO 0.50 -0.47 0.00 0.61 0.41 0.00 0.00 173.24 174.29 1yit n GLY 45 N 3.17 5.02 3.74 3.44 0.00 -1.26 -4.96 105.19 114.34 1yit n GLY 45 Ca 0.09 -0.66 -0.41 0.00 0.00 0.00 0.00 46.02 45.04 1yit n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1yit s ILE 46 N 1.26 3.78 0.00 -0.61 1.01 -1.26 -4.83 121.20 120.55 1yit s ILE 46 Ca 0.00 1.52 0.00 0.00 0.00 0.00 0.00 60.65 62.17 1yit s ILE 46 Cb 0.00 -3.97 0.00 0.00 0.01 0.00 0.00 42.46 38.50 1yit s ILE 46 CO 0.00 0.25 0.00 0.61 0.00 0.00 0.00 174.94 175.80 1yit n GLY 47 N 2.10 -1.56 3.59 6.18 0.00 -1.26 -4.86 105.19 109.38 1yit n GLY 47 Ca 0.03 -1.30 -0.42 0.00 0.00 0.00 0.00 46.02 44.33 1yit n GLY 47 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1yit n ASN 48 N -0.06 1.08 -1.41 1.61 5.15 -1.26 -4.92 115.26 115.45 1yit n ASN 48 Ca 0.00 1.05 0.08 0.00 -0.60 0.00 0.00 54.58 55.11 1yit n ASN 48 Cb 0.00 -1.32 0.34 0.00 -0.53 0.00 0.00 39.78 38.26 1yit n ASN 48 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 1yit n ASP 49 N 0.70 4.84 0.00 1.20 8.00 -1.26 -4.81 116.55 125.22 1yit n ASP 49 Ca 0.10 -2.95 0.00 0.00 0.71 0.00 0.00 54.79 52.65 1yit n ASP 49 Cb 0.38 -0.61 0.00 0.00 -0.02 0.00 0.00 41.12 40.87 1yit n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1yit n GLY 50 N 0.12 2.68 0.35 0.44 0.00 -1.26 -2.67 105.19 104.84 1yit n GLY 50 Ca 0.25 -0.27 0.07 0.00 0.00 0.00 0.00 46.02 46.07 1yit n GLY 50 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1yit h LYS 51 N 0.00 0.72 0.00 1.61 2.10 -1.99 -0.95 116.57 118.06 1yit h LYS 51 Ca 0.00 -0.04 0.00 0.00 -2.00 0.00 0.00 60.65 58.61 1yit h LYS 51 Cb 0.00 -0.16 0.00 0.00 -0.90 0.00 0.00 32.23 31.17 1yit h LYS 51 CO 0.00 0.48 0.00 1.19 -2.00 0.00 0.00 179.45 179.12 1yit n PHE 52 N -4.48 0.00 0.76 0.07 3.01 -1.09 -1.98 117.46 113.75 1yit n PHE 52 Ca 0.11 0.00 0.09 0.00 1.01 0.00 0.00 57.45 58.66 1yit n PHE 52 Cb 0.23 0.00 0.08 0.00 -0.01 0.00 0.00 39.48 39.78 1yit n PHE 52 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1yit n SER 53 N -0.85 2.53 -4.91 4.37 7.64 -0.36 -4.90 113.62 117.14 1yit n SER 53 Ca 0.09 -1.76 -0.28 0.00 1.01 0.00 0.00 58.87 57.93 1yit n SER 53 Cb 0.04 -0.00 0.05 0.00 -1.01 0.00 0.00 64.21 63.29 1yit n SER 53 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 1yit s LYS 54 N -1.52 2.60 0.01 1.43 1.02 -0.84 -5.01 119.74 117.43 1yit s LYS 54 Ca 0.21 0.08 0.03 0.00 0.02 0.00 0.00 55.97 56.31 1yit s LYS 54 Cb 0.15 -2.13 -0.01 0.00 -0.52 0.00 0.00 37.83 35.32 1yit s LYS 54 CO 0.23 -1.04 -0.08 0.14 -0.92 0.00 0.00 175.35 173.67 1yit s VAL 55 N -3.23 0.63 0.10 3.17 -7.23 -1.26 -5.11 120.40 107.46 1yit s VAL 55 Ca 0.58 -0.55 -0.28 0.00 -1.81 0.00 0.00 61.98 59.92 1yit s VAL 55 Cb -0.11 -0.57 -0.15 0.00 0.56 0.00 0.00 36.38 36.11 1yit s VAL 55 CO 0.47 0.03 0.63 -2.65 -0.31 0.00 0.00 175.10 173.28 1yit n PRO 56 N 2.49 0.00 -1.89 4.82 -0.02 -1.26 -4.98 135.00 134.16 1yit n PRO 56 Ca -0.16 0.00 -0.29 0.00 -2.02 0.00 0.00 63.50 61.03 1yit n PRO 56 Cb 0.57 -1.02 0.10 0.00 -0.02 0.00 0.00 33.50 33.12 1yit n PRO 56 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1yit s GLY 57 N -0.50 1.60 0.00 -1.23 0.00 -1.26 -5.09 107.32 100.85 1yit s GLY 57 Ca 0.64 -0.68 0.00 0.00 0.00 0.00 0.00 44.72 44.67 1yit s GLY 57 CO 0.48 -0.17 0.00 0.61 0.00 0.00 0.00 173.10 174.02 1yit n GLY 58 N -3.30 -2.39 3.32 0.20 0.00 -1.26 -5.09 105.19 96.68 1yit n GLY 58 Ca 0.08 -1.10 -0.17 0.00 0.00 0.00 0.00 46.02 44.83 1yit n GLY 58 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1yit s ASP 59 N -1.82 2.02 0.19 1.61 1.01 -1.26 -5.15 116.67 113.27 1yit s ASP 59 Ca 0.00 -1.14 -0.10 0.00 0.71 0.00 0.00 52.55 52.02 1yit s ASP 59 Cb 0.00 -0.03 -0.07 0.00 1.01 0.00 0.00 42.92 43.83 1yit s ASP 59 CO 0.00 -0.41 0.51 -0.75 0.21 0.00 0.00 175.17 174.73 1yit s LYS 60 N -3.79 3.81 0.43 8.23 2.47 -1.26 -4.97 119.74 124.66 1yit s LYS 60 Ca 0.25 0.26 0.25 0.00 -1.56 0.00 0.00 55.97 55.17 1yit s LYS 60 Cb 0.04 -2.76 1.26 0.00 -1.46 0.00 0.00 37.83 34.91 1yit s LYS 60 CO 0.07 0.39 1.74 -1.00 0.16 0.00 0.00 175.35 176.71 1yit h PRO 61 N 2.89 0.24 -3.64 4.03 0.13 -2.06 -3.40 132.00 130.19 1yit h PRO 61 Ca -0.47 -0.01 -0.23 0.00 -0.87 0.00 0.00 66.00 64.42 1yit h PRO 61 Cb 1.18 -0.05 -0.28 0.00 0.13 0.00 0.00 31.00 31.97 1yit h PRO 61 CO 0.69 0.16 -0.68 0.99 -0.23 0.00 0.00 178.00 178.92 1yit s THR 62 N -5.34 -0.00 0.26 1.56 2.01 -1.26 -5.01 115.64 107.86 1yit s THR 62 Ca -0.08 0.02 -0.03 0.00 0.31 0.00 0.00 61.69 61.91 1yit s THR 62 Cb 0.26 -0.06 -0.05 0.00 0.01 0.00 0.00 72.50 72.66 1yit s THR 62 CO 0.81 0.01 0.50 -0.54 -0.69 0.00 0.00 174.62 174.70 1yit s LYS 63 N 0.11 3.58 0.82 4.92 -0.14 -1.26 -4.87 119.74 122.89 1yit s LYS 63 Ca -0.01 -0.15 -0.11 0.00 -1.36 0.00 0.00 55.97 54.34 1yit s LYS 63 Cb -0.01 -2.72 0.11 0.00 -1.68 0.00 0.00 37.83 33.53 1yit s LYS 63 CO -0.00 0.27 1.17 0.15 -0.76 0.00 0.00 175.35 176.18 1yit s LYS 64 N -3.54 1.70 -0.31 1.68 1.02 -1.26 -2.12 119.74 116.91 1yit s LYS 64 Ca 0.42 -0.14 -0.28 0.00 0.02 0.00 0.00 55.97 55.99 1yit s LYS 64 Cb -0.11 -1.99 0.01 0.00 -0.52 0.00 0.00 37.83 35.23 1yit s LYS 64 CO 0.30 -1.70 1.03 0.99 -0.92 0.00 0.00 175.35 175.04 1yit s THR 65 N -3.56 4.57 -0.89 2.17 2.01 -1.02 -4.82 115.64 114.10 1yit s THR 65 Ca 0.65 1.68 -0.07 0.00 0.31 0.00 0.00 61.69 64.25 1yit s THR 65 Cb -0.09 -4.36 0.23 0.00 0.01 0.00 0.00 72.50 68.28 1yit s THR 65 CO 0.49 -0.41 0.81 -0.62 -0.69 0.00 0.00 174.62 174.20 1yit s ASP 66 N 1.60 6.44 0.21 3.53 -1.08 -1.26 -4.00 116.67 122.10 1yit s ASP 66 Ca 0.43 -3.26 0.11 0.00 -0.52 0.00 0.00 52.55 49.30 1yit s ASP 66 Cb -0.13 -2.06 -0.05 0.00 -1.46 0.00 0.00 42.92 39.22 1yit s ASP 66 CO 0.14 -0.35 -0.21 -0.76 0.52 0.00 0.00 175.17 174.51 1yit s LEU 67 N -0.70 2.48 -0.12 -1.34 1.43 -1.26 -2.02 118.68 117.14 1yit s LEU 67 Ca 0.24 -0.91 0.01 0.00 -1.03 0.00 0.00 54.13 52.43 1yit s LEU 67 Cb -0.11 -1.06 -0.01 0.00 0.03 0.00 0.00 46.19 45.04 1yit s LEU 67 CO -0.09 0.06 -0.15 -0.54 0.23 0.00 0.00 176.35 175.86 1yit s LYS 68 N -2.94 3.30 -0.37 1.70 1.02 0.26 -4.47 119.74 118.24 1yit s LYS 68 Ca 0.22 -0.71 -0.10 0.00 0.02 0.00 0.00 55.97 55.40 1yit s LYS 68 Cb -0.06 -2.58 0.04 0.00 -0.52 0.00 0.00 37.83 34.71 1yit s LYS 68 CO 0.10 0.23 0.19 0.71 -0.92 0.00 0.00 175.35 175.67 1yit s TYR 69 N 0.29 3.26 -0.22 3.18 1.51 -0.47 -1.87 117.35 123.04 1yit s TYR 69 Ca -0.11 -1.13 -0.13 0.00 -1.01 0.00 0.00 57.07 54.69 1yit s TYR 69 Cb -0.16 -2.46 -0.04 0.00 -0.11 0.00 0.00 41.96 39.18 1yit s TYR 69 CO 0.06 -0.69 0.28 1.03 -1.11 0.00 0.00 175.55 175.12 1yit s ARG 70 N 1.51 4.13 -0.19 -0.62 0.52 0.17 -0.71 118.95 123.76 1yit s ARG 70 Ca 0.01 -0.02 -0.29 0.00 -0.52 0.00 0.00 55.73 54.91 1yit s ARG 70 Cb -0.20 -3.53 -0.00 0.00 0.52 0.00 0.00 34.95 31.74 1yit s ARG 70 CO 0.05 0.02 1.16 0.00 0.02 0.00 0.00 175.30 176.55 1yit h GLY 72 N 9.49 0.00 0.08 0.00 0.00 -1.34 0.37 103.07 111.67 1yit h GLY 72 Ca -0.24 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.09 1yit h GLY 72 CO 0.97 0.00 -0.04 -2.09 0.00 0.00 0.00 176.54 175.38 1yit h GLU 73 N 0.00 -0.11 -0.31 4.80 4.57 -1.92 -3.38 114.58 118.24 1yit h GLU 73 Ca -0.00 0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.19 1yit h GLU 73 Cb 0.24 0.02 0.00 0.00 -0.16 0.00 0.00 28.75 28.85 1yit h GLU 73 CO 0.01 -0.07 0.00 0.00 -1.18 0.00 0.00 179.01 177.77 1yit n GLY 75 N 1.34 0.20 3.85 0.00 0.00 0.13 -4.96 105.19 105.74 1yit n GLY 75 Ca 0.18 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.83 1yit n GLY 75 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1yit s LYS 76 N -2.03 3.85 0.41 1.61 1.02 -1.25 -4.67 119.74 118.68 1yit s LYS 76 Ca 0.00 0.33 0.06 0.00 0.02 0.00 0.00 55.97 56.37 1yit s LYS 76 Cb 0.00 -3.16 0.00 0.00 -0.52 0.00 0.00 37.83 34.16 1yit s LYS 76 CO 0.00 0.66 0.57 0.00 -0.92 0.00 0.00 175.35 175.66 1yit s ALA 77 N -1.16 4.24 0.06 5.17 0.00 -1.26 -1.03 121.76 127.78 1yit s ALA 77 Ca 0.26 -1.47 -0.14 0.00 0.00 0.00 0.00 51.96 50.61 1yit s ALA 77 Cb -0.16 -1.77 0.02 0.00 0.00 0.00 0.00 23.12 21.21 1yit s ALA 77 CO 0.14 -0.26 0.31 -3.38 0.00 0.00 0.00 175.76 172.58 1yit s HIS 78 N -2.36 -0.11 0.18 0.00 -3.43 0.11 -4.94 115.29 104.74 1yit s HIS 78 Ca 0.51 -0.07 0.05 0.00 -0.80 0.00 0.00 55.06 54.74 1yit s HIS 78 Cb -0.10 0.11 -0.04 0.00 -1.43 0.00 0.00 32.58 31.13 1yit s HIS 78 CO 0.34 -0.54 0.19 -0.51 -2.00 0.00 0.00 174.74 172.22 1yit s LEU 79 N -2.23 3.95 0.14 5.38 1.43 -1.26 -1.36 118.68 124.73 1yit s LEU 79 Ca -0.03 -0.08 0.00 0.00 -1.03 0.00 0.00 54.13 52.99 1yit s LEU 79 Cb 0.00 -2.53 -0.04 0.00 0.03 0.00 0.00 46.19 43.65 1yit s LEU 79 CO -0.05 0.03 0.03 -0.13 0.23 0.00 0.00 176.35 176.46 1yit s ARG 80 N -3.34 0.98 0.41 1.70 0.52 -1.26 -5.02 118.95 112.94 1yit s ARG 80 Ca 0.32 -1.46 -0.26 0.00 -0.52 0.00 0.00 55.73 53.81 1yit s ARG 80 Cb -0.10 0.02 -0.09 0.00 0.52 0.00 0.00 34.95 35.31 1yit s ARG 80 CO 0.25 -0.19 1.33 -2.00 0.02 0.00 0.00 175.30 174.70 1yit s GLU 81 N -3.98 3.96 0.54 3.54 2.12 -1.26 -4.86 118.70 118.76 1yit s GLU 81 Ca 0.23 2.21 0.09 0.00 0.36 0.00 0.00 54.97 57.86 1yit s GLU 81 Cb 0.07 -2.77 0.07 0.00 0.26 0.00 0.00 34.13 31.75 1yit s GLU 81 CO 0.02 -0.52 0.74 0.20 -0.54 0.00 0.00 175.26 175.16 1yit s GLY 82 N -0.66 1.79 -0.06 -1.50 0.00 -1.26 -4.98 107.32 100.65 1yit s GLY 82 Ca 0.57 -1.99 -0.04 0.00 0.00 0.00 0.00 44.72 43.26 1yit s GLY 82 CO 0.51 -1.60 0.15 0.66 0.00 0.00 0.00 173.10 172.82 1yit s TRP 83 N -2.61 -0.17 -0.06 1.90 -2.14 -1.26 -4.68 118.94 109.92 1yit s TRP 83 Ca 0.60 0.45 -0.39 0.00 2.66 0.00 0.00 56.10 59.42 1yit s TRP 83 Cb -0.07 -0.00 -0.17 0.00 -3.10 0.00 0.00 33.47 30.13 1yit s TRP 83 CO 0.38 -0.12 1.44 0.54 -2.66 0.00 0.00 176.95 176.52 1yit n ARG 84 N 3.55 0.95 -3.43 3.25 1.74 -1.26 -2.44 116.66 119.04 1yit n ARG 84 Ca -0.19 0.35 -0.04 0.00 -0.77 0.00 0.00 57.85 57.20 1yit n ARG 84 Cb 0.56 -1.98 -0.06 0.00 -1.02 0.00 0.00 32.46 29.96 1yit n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1yit s ALA 85 N 1.42 -1.56 0.37 7.54 0.00 -0.90 -4.93 121.76 123.69 1yit s ALA 85 Ca 0.90 1.53 0.12 0.00 0.00 0.00 0.00 51.96 54.51 1yit s ALA 85 Cb -1.05 -1.73 0.91 0.00 0.00 0.00 0.00 23.12 21.25 1yit s ALA 85 CO 0.55 -1.10 1.85 0.78 0.00 0.00 0.00 175.76 177.84 1yit h GLY 86 N 8.10 1.18 -4.65 0.00 0.00 -1.93 -3.41 103.07 102.35 1yit h GLY 86 Ca -0.19 -0.27 -0.12 0.00 0.00 0.00 0.00 47.33 46.75 1yit h GLY 86 CO 0.20 0.03 -0.24 -1.60 0.00 0.00 0.00 176.54 174.93 1yit s ARG 87 N -5.61 0.64 -0.04 4.80 3.52 -1.26 -4.94 118.95 116.05 1yit s ARG 87 Ca -0.09 0.01 -0.01 0.00 -0.13 0.00 0.00 55.73 55.50 1yit s ARG 87 Cb 0.23 0.29 0.03 0.00 -1.56 0.00 0.00 34.95 33.94 1yit s ARG 87 CO 0.79 -0.16 0.04 -1.17 -0.81 0.00 0.00 175.30 173.99 1yit s LEU 88 N -0.96 0.40 -0.05 -0.88 2.96 -1.26 0.43 118.68 119.32 1yit s LEU 88 Ca -0.10 0.04 0.03 0.00 -0.22 0.00 0.00 54.13 53.88 1yit s LEU 88 Cb -0.04 -0.20 0.00 0.00 0.50 0.00 0.00 46.19 46.45 1yit s LEU 88 CO 0.04 -0.22 -0.15 -1.61 -1.32 0.00 0.00 176.35 173.10 1yit s GLU 89 N 1.94 1.69 0.23 1.98 2.02 -0.74 -4.97 118.70 120.85 1yit s GLU 89 Ca 0.02 -0.51 -0.20 0.00 0.02 0.00 0.00 54.97 54.30 1yit s GLU 89 Cb -0.12 -1.44 -0.08 0.00 0.10 0.00 0.00 34.13 32.59 1yit s GLU 89 CO -0.03 0.15 0.74 -0.06 0.02 0.00 0.00 175.26 176.08 1yit s PHE 90 N 0.28 3.66 -0.54 1.61 0.40 -1.25 -0.78 117.98 121.36 1yit s PHE 90 Ca -0.08 1.42 -0.17 0.00 -0.60 0.00 0.00 56.93 57.50 1yit s PHE 90 Cb -0.13 -2.64 0.10 0.00 0.51 0.00 0.00 43.02 40.86 1yit s PHE 90 CO 0.03 0.33 0.57 -0.65 0.70 0.00 0.00 175.22 176.20 1yit s GLN 91 N -1.96 3.03 0.00 0.44 -0.21 0.18 -4.85 119.66 116.29 1yit s GLN 91 Ca 0.43 -1.37 0.00 0.00 0.02 0.00 0.00 55.36 54.44 1yit s GLN 91 Cb -0.17 -4.22 0.00 0.00 1.00 0.00 0.00 33.01 29.62 1yit s GLN 91 CO 0.21 -1.33 0.00 0.39 -2.12 0.00 0.00 175.29 172.44