#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cql s SER -5 N 0.00 6.64 -0.30 1.61 0.15 -1.26 -4.87 113.70 115.68 2cql s SER -5 Ca 0.00 -1.91 -0.11 0.00 0.70 0.00 0.00 55.95 54.63 2cql s SER -5 Cb 0.00 -2.52 0.16 0.00 -1.71 0.00 0.00 66.02 61.95 2cql s SER -5 CO 0.00 -1.28 0.83 -0.55 1.20 0.00 0.00 173.24 173.44 2cql s SER -4 N 4.34 -0.87 0.00 5.45 0.15 -1.26 -5.10 113.70 116.41 2cql s SER -4 Ca 0.44 0.99 0.00 0.00 0.70 0.00 0.00 55.95 58.08 2cql s SER -4 Cb -0.01 1.91 0.00 0.00 -1.71 0.00 0.00 66.02 66.21 2cql s SER -4 CO -0.06 -0.17 0.00 0.61 1.20 0.00 0.00 173.24 174.83 2cql n GLY -3 N 5.25 -1.77 3.68 9.45 0.00 -1.26 -5.16 105.19 115.37 2cql n GLY -3 Ca -0.08 0.82 -0.31 0.00 0.00 0.00 0.00 46.02 46.44 2cql n GLY -3 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cql s SER -2 N 0.00 3.00 -0.04 1.61 0.01 -1.26 -5.03 113.70 111.98 2cql s SER -2 Ca 0.00 2.21 0.06 0.00 1.31 0.00 0.00 55.95 59.52 2cql s SER -2 Cb 0.00 -2.57 -0.01 0.00 0.21 0.00 0.00 66.02 63.65 2cql s SER -2 CO 0.00 -3.06 -0.21 -0.44 0.41 0.00 0.00 173.24 169.95 2cql s SER -1 N -2.63 2.52 0.00 2.44 0.01 -1.26 -5.07 113.70 109.72 2cql s SER -1 Ca 0.67 -0.41 0.00 0.00 1.31 0.00 0.00 55.95 57.53 2cql s SER -1 Cb -0.23 -0.56 0.00 0.00 0.21 0.00 0.00 66.02 65.43 2cql s SER -1 CO 0.57 0.21 0.00 0.61 0.41 0.00 0.00 173.24 175.05 2cql n GLY 0 N 2.90 0.48 3.04 3.44 0.00 -1.26 -5.06 105.19 108.73 2cql n GLY 0 Ca -0.17 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.53 2cql n GLY 0 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 2cql s MET 1 N 0.00 1.94 -0.22 1.61 0.00 -1.26 -5.07 119.30 116.30 2cql s MET 1 Ca 0.00 -1.52 -0.31 0.00 0.00 0.00 0.00 55.69 53.87 2cql s MET 1 Cb 0.00 -2.98 0.16 0.00 0.00 0.00 0.00 34.83 32.01 2cql s MET 1 CO 0.00 -0.70 1.21 -1.59 0.00 0.00 0.00 175.02 173.94 2cql s LYS 2 N 1.05 0.28 -0.37 3.16 -2.85 -1.26 -5.04 119.74 114.71 2cql s LYS 2 Ca -0.02 0.02 0.06 0.00 -1.00 0.00 0.00 55.97 55.03 2cql s LYS 2 Cb -0.20 0.13 0.59 0.00 -2.06 0.00 0.00 37.83 36.30 2cql s LYS 2 CO -0.06 -0.10 1.70 0.25 0.10 0.00 0.00 175.35 177.24 2cql n THR 3 N 0.42 2.89 -3.71 3.79 -2.24 -1.26 -4.91 114.28 109.26 2cql n THR 3 Ca -0.03 -2.32 -0.36 0.00 -2.27 0.00 0.00 64.05 59.07 2cql n THR 3 Cb 0.58 -0.40 -0.07 0.00 -2.10 0.00 0.00 70.33 68.35 2cql n THR 3 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 2cql s ILE 4 N -3.27 5.39 0.14 2.28 1.01 -1.26 -5.06 121.20 120.44 2cql s ILE 4 Ca 0.51 0.30 -0.16 0.00 0.00 0.00 0.00 60.65 61.30 2cql s ILE 4 Cb 0.44 -3.50 0.06 0.00 0.01 0.00 0.00 42.46 39.47 2cql s ILE 4 CO 0.05 0.47 0.77 0.00 0.00 0.00 0.00 174.94 176.24 2cql n LEU 5 N 3.13 0.00 0.00 2.97 -0.00 -1.26 -5.08 117.00 116.76 2cql n LEU 5 Ca -0.16 -1.14 -0.26 0.00 -0.00 0.00 0.00 56.01 54.45 2cql n LEU 5 Cb 0.53 2.16 -0.06 0.00 -0.00 0.00 0.00 43.42 46.04 2cql n LEU 5 CO 0.36 -0.38 -0.19 -1.20 -0.00 0.00 0.00 177.39 175.98 2cql n SER 6 N -1.13 2.66 -4.07 1.45 7.64 -1.26 -5.17 113.62 113.74 2cql n SER 6 Ca -0.02 -2.91 -0.07 0.00 1.01 0.00 0.00 58.87 56.88 2cql n SER 6 Cb 0.44 0.47 -0.10 0.00 -1.01 0.00 0.00 64.21 64.01 2cql n SER 6 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 2cql s ASN 7 N -3.34 0.45 0.23 6.43 0.01 -1.26 -4.46 114.94 113.00 2cql s ASN 7 Ca 0.05 -0.92 0.09 0.00 -0.71 0.00 0.00 52.86 51.37 2cql s ASN 7 Cb 0.00 0.19 -0.04 0.00 0.41 0.00 0.00 41.25 41.81 2cql s ASN 7 CO 0.03 -0.56 -0.06 0.00 -1.51 0.00 0.00 177.10 175.01 2cql s GLN 8 N -3.59 2.16 0.02 -0.60 -2.07 -0.86 -5.02 119.66 109.70 2cql s GLN 8 Ca 0.04 -1.39 0.04 0.00 -1.82 0.00 0.00 55.36 52.23 2cql s GLN 8 Cb 0.06 -2.13 -0.02 0.00 -1.09 0.00 0.00 33.01 29.83 2cql s GLN 8 CO -0.09 0.39 -0.12 0.95 -1.32 0.00 0.00 175.29 175.10 2cql s THR 9 N -2.10 0.96 0.06 3.63 -4.23 -1.26 -1.34 115.64 111.35 2cql s THR 9 Ca 0.29 -0.79 0.09 0.00 -1.18 0.00 0.00 61.69 60.10 2cql s THR 9 Cb -0.07 -0.85 -0.03 0.00 1.34 0.00 0.00 72.50 72.88 2cql s THR 9 CO 0.18 0.06 -0.25 -0.69 -0.54 0.00 0.00 174.62 173.38 2cql s VAL 10 N -0.66 2.28 -0.00 2.29 1.01 0.12 -4.99 120.40 120.45 2cql s VAL 10 Ca 0.02 -1.42 0.03 0.00 0.00 0.00 0.00 61.98 60.60 2cql s VAL 10 Cb -0.07 -1.92 -0.03 0.00 0.00 0.00 0.00 36.38 34.36 2cql s VAL 10 CO 0.01 0.31 -0.05 -0.62 0.00 0.00 0.00 175.10 174.75 2cql s ASP 11 N -1.41 4.76 -0.02 3.32 2.15 -1.26 -1.76 116.67 122.45 2cql s ASP 11 Ca 0.13 -0.10 0.05 0.00 0.43 0.00 0.00 52.55 53.06 2cql s ASP 11 Cb -0.10 -1.15 -0.01 0.00 -0.30 0.00 0.00 42.92 41.36 2cql s ASP 11 CO 0.03 0.29 -0.18 -0.63 -0.17 0.00 0.00 175.17 174.51 2cql s ILE 12 N -1.01 1.41 0.81 4.11 1.01 -1.21 -4.99 121.20 121.32 2cql s ILE 12 Ca 0.17 -0.74 -0.14 0.00 0.00 0.00 0.00 60.65 59.94 2cql s ILE 12 Cb -0.11 -1.18 0.20 0.00 0.01 0.00 0.00 42.46 41.38 2cql s ILE 12 CO 0.08 0.40 0.71 -0.81 0.00 0.00 0.00 174.94 175.32 2cql n PRO 13 N 2.78 -2.43 0.04 2.79 -0.04 -1.26 -4.70 135.00 132.17 2cql n PRO 13 Ca -0.16 -1.14 0.10 0.00 -0.04 0.00 0.00 63.50 62.26 2cql n PRO 13 Cb 0.54 -1.07 -0.10 0.00 -0.04 0.00 0.00 33.50 32.83 2cql n PRO 13 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 2cql n GLU 14 N -3.70 0.64 -0.04 0.54 1.02 -1.26 -4.03 120.64 113.81 2cql n GLU 14 Ca 0.10 -0.04 0.01 0.00 -0.02 0.00 0.00 57.16 57.21 2cql n GLU 14 Cb 0.39 -1.66 0.03 0.00 -0.02 0.00 0.00 31.44 30.17 2cql n GLU 14 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 2cql n ASN 15 N -2.48 0.61 -3.85 1.62 5.15 -1.26 -4.75 115.26 110.29 2cql n ASN 15 Ca -0.04 -2.02 -0.12 0.00 -0.60 0.00 0.00 54.58 51.80 2cql n ASN 15 Cb 0.60 -0.17 -0.14 0.00 -0.53 0.00 0.00 39.78 39.54 2cql n ASN 15 CO 0.00 0.00 0.00 -0.69 1.40 0.00 0.00 177.26 177.97 2cql s VAL 16 N -1.71 -0.00 -0.15 3.44 1.01 -1.26 -4.27 120.40 117.46 2cql s VAL 16 Ca 0.04 0.01 0.00 0.00 0.00 0.00 0.00 61.98 62.03 2cql s VAL 16 Cb 0.02 -0.08 -0.00 0.00 0.00 0.00 0.00 36.38 36.32 2cql s VAL 16 CO 0.02 0.00 -0.15 -1.81 0.00 0.00 0.00 175.10 173.17 2cql s ASP 17 N 0.07 3.68 -0.07 3.32 1.01 -0.14 -4.78 116.67 119.76 2cql s ASP 17 Ca -0.00 -0.46 0.04 0.00 0.71 0.00 0.00 52.55 52.84 2cql s ASP 17 Cb -0.01 -1.57 -0.00 0.00 1.01 0.00 0.00 42.92 42.35 2cql s ASP 17 CO -0.00 0.09 -0.21 -0.63 0.21 0.00 0.00 175.17 174.63 2cql s ILE 18 N 0.80 1.78 -0.18 0.77 1.09 -1.26 0.97 121.20 125.17 2cql s ILE 18 Ca -0.05 -0.89 -0.02 0.00 -1.10 0.00 0.00 60.65 58.59 2cql s ILE 18 Cb -0.15 -1.54 -0.01 0.00 -1.06 0.00 0.00 42.46 39.70 2cql s ILE 18 CO 0.00 0.50 -0.09 -0.89 -0.10 0.00 0.00 174.94 174.36 2cql s THR 19 N 0.17 3.12 -0.27 2.92 2.01 0.35 -4.97 115.64 118.97 2cql s THR 19 Ca -0.10 -0.60 -0.10 0.00 0.31 0.00 0.00 61.69 61.19 2cql s THR 19 Cb -0.15 -2.37 -0.05 0.00 0.01 0.00 0.00 72.50 69.94 2cql s THR 19 CO 0.05 0.47 0.17 -0.76 -0.69 0.00 0.00 174.62 173.86 2cql s LEU 20 N 1.07 3.90 -0.34 4.42 1.43 -1.26 -1.21 118.68 126.68 2cql s LEU 20 Ca 0.00 -0.05 0.01 0.00 -1.03 0.00 0.00 54.13 53.06 2cql s LEU 20 Cb -0.15 -2.08 0.11 0.00 0.03 0.00 0.00 46.19 44.10 2cql s LEU 20 CO -0.02 -0.05 0.12 -0.54 0.23 0.00 0.00 176.35 176.09 2cql s LYS 21 N 1.73 1.01 5.44 1.70 1.02 -0.62 -5.02 119.74 125.00 2cql s LYS 21 Ca 0.07 -1.45 0.00 0.00 0.02 0.00 0.00 55.97 54.61 2cql s LYS 21 Cb -0.16 -2.34 0.00 0.00 -0.52 0.00 0.00 37.83 34.81 2cql s LYS 21 CO 0.10 -1.01 0.00 0.41 -0.92 0.00 0.00 175.35 173.92 2cql n GLY 22 N 4.45 1.07 1.08 -3.33 0.00 -1.26 -0.95 105.19 106.24 2cql n GLY 22 Ca 0.01 0.43 0.03 0.00 0.00 0.00 0.00 46.02 46.50 2cql n GLY 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cql n ARG 23 N 0.00 2.66 -5.12 1.61 5.12 -1.26 -4.96 116.66 114.72 2cql n ARG 23 Ca 0.00 -2.96 -0.32 0.00 -1.93 0.00 0.00 57.85 52.64 2cql n ARG 23 Cb 0.00 -1.87 -0.17 0.00 -1.16 0.00 0.00 32.46 29.26 2cql n ARG 23 CO 0.00 0.00 0.00 0.99 -1.93 0.00 0.00 177.63 176.69 2cql s THR 24 N -2.97 2.05 -0.28 0.55 2.01 -0.13 -0.06 115.64 116.82 2cql s THR 24 Ca 0.44 -1.01 -0.06 0.00 0.31 0.00 0.00 61.69 61.37 2cql s THR 24 Cb 0.37 -1.78 0.00 0.00 0.01 0.00 0.00 72.50 71.10 2cql s THR 24 CO 0.07 0.56 0.06 -0.69 -0.69 0.00 0.00 174.62 173.93 2cql s VAL 25 N 0.43 3.93 -0.14 3.82 1.01 0.10 -1.59 120.40 127.96 2cql s VAL 25 Ca -0.17 -0.59 -0.04 0.00 0.00 0.00 0.00 61.98 61.18 2cql s VAL 25 Cb -0.18 -2.97 -0.03 0.00 0.00 0.00 0.00 36.38 33.20 2cql s VAL 25 CO 0.07 0.16 -0.02 -0.63 0.00 0.00 0.00 175.10 174.69 2cql s ILE 26 N 1.51 4.10 -0.06 2.22 1.01 -0.35 -0.63 121.20 129.00 2cql s ILE 26 Ca 0.03 -0.29 0.04 0.00 0.00 0.00 0.00 60.65 60.43 2cql s ILE 26 Cb -0.16 -2.79 -0.00 0.00 0.01 0.00 0.00 42.46 39.52 2cql s ILE 26 CO 0.02 0.51 -0.19 -0.69 0.00 0.00 0.00 174.94 174.58 2cql s VAL 27 N 0.11 1.65 -0.08 2.92 1.01 0.12 -0.49 120.40 125.64 2cql s VAL 27 Ca 0.00 -0.81 0.03 0.00 0.00 0.00 0.00 61.98 61.20 2cql s VAL 27 Cb -0.13 -1.42 0.01 0.00 0.00 0.00 0.00 36.38 34.83 2cql s VAL 27 CO 0.02 0.47 -0.17 -0.75 0.00 0.00 0.00 175.10 174.67 2cql s LYS 28 N 0.18 2.24 0.16 2.72 2.20 0.27 -0.60 119.74 126.92 2cql s LYS 28 Ca -0.09 -0.62 0.02 0.00 -0.36 0.00 0.00 55.97 54.91 2cql s LYS 28 Cb -0.14 -1.78 -0.04 0.00 -1.51 0.00 0.00 37.83 34.35 2cql s LYS 28 CO 0.04 0.11 -0.00 0.20 -0.36 0.00 0.00 175.35 175.35 2cql s GLY 29 N 0.46 1.13 0.00 5.54 0.00 0.13 -0.97 107.32 113.62 2cql s GLY 29 Ca -0.15 -1.54 0.14 0.00 0.00 0.00 0.00 44.72 43.16 2cql s GLY 29 CO 0.06 -1.50 1.25 -1.55 0.00 0.00 0.00 173.10 171.35 2cql n PRO 30 N -0.20 0.49 0.00 2.90 -0.04 -0.95 -1.85 135.00 135.34 2cql n PRO 30 Ca -0.07 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.40 2cql n PRO 30 Cb 0.63 -1.45 -0.01 0.00 -0.04 0.00 0.00 33.50 32.63 2cql n PRO 30 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2cql n ARG 31 N -0.95 4.83 0.00 0.54 5.12 0.13 -5.00 116.66 121.33 2cql n ARG 31 Ca 0.10 -0.13 0.00 0.00 -1.93 0.00 0.00 57.85 55.89 2cql n ARG 31 Cb 0.05 -0.70 0.00 0.00 -1.16 0.00 0.00 32.46 30.65 2cql n ARG 31 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2cql n GLY 32 N 0.87 2.32 3.23 -0.13 0.00 -0.77 -4.88 105.19 105.82 2cql n GLY 32 Ca 0.01 -1.15 -0.34 0.00 0.00 0.00 0.00 46.02 44.54 2cql n GLY 32 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2cql s THR 33 N -2.00 2.67 -0.05 2.61 2.01 -1.26 -0.69 115.64 118.93 2cql s THR 33 Ca 0.00 -0.75 0.06 0.00 0.31 0.00 0.00 61.69 61.31 2cql s THR 33 Cb 0.00 -2.16 -0.01 0.00 0.01 0.00 0.00 72.50 70.34 2cql s THR 33 CO 0.00 0.50 -0.23 -0.76 -0.69 0.00 0.00 174.62 173.43 2cql s LEU 34 N 1.18 2.04 0.15 4.42 1.43 0.24 -5.01 118.68 123.12 2cql s LEU 34 Ca 0.02 -0.47 0.06 0.00 -1.03 0.00 0.00 54.13 52.71 2cql s LEU 34 Cb -0.14 -1.28 -0.04 0.00 0.03 0.00 0.00 46.19 44.75 2cql s LEU 34 CO -0.06 0.23 -0.14 0.00 0.23 0.00 0.00 176.35 176.62 2cql s ARG 35 N -0.16 1.14 -0.09 1.70 1.70 -1.26 0.15 118.95 122.12 2cql s ARG 35 Ca -0.02 -1.39 -0.17 0.00 -0.47 0.00 0.00 55.73 53.68 2cql s ARG 35 Cb -0.13 -0.95 0.04 0.00 -0.57 0.00 0.00 34.95 33.34 2cql s ARG 35 CO 0.03 0.17 0.42 0.50 -1.08 0.00 0.00 175.30 175.33 2cql s ARG 36 N -3.15 0.64 -0.05 3.89 6.06 0.20 -4.98 118.95 121.55 2cql s ARG 36 Ca 0.15 0.26 0.05 0.00 -2.50 0.00 0.00 55.73 53.68 2cql s ARG 36 Cb -0.02 0.30 -0.02 0.00 0.06 0.00 0.00 34.95 35.26 2cql s ARG 36 CO 0.04 -0.14 -0.19 0.34 -2.50 0.00 0.00 175.30 172.85 2cql s ASP 37 N -0.55 3.61 -0.18 -2.12 2.15 -1.26 0.03 116.67 118.36 2cql s ASP 37 Ca -0.07 -0.33 0.17 0.00 0.43 0.00 0.00 52.55 52.75 2cql s ASP 37 Cb -0.03 -0.80 0.45 0.00 -0.30 0.00 0.00 42.92 42.23 2cql s ASP 37 CO 0.03 0.30 1.18 0.49 -0.17 0.00 0.00 175.17 177.00 2cql n PHE 38 N 2.58 0.83 0.07 -5.34 3.72 0.92 -4.87 117.46 115.37 2cql n PHE 38 Ca -0.17 -1.49 -0.04 0.00 -0.05 0.00 0.00 57.45 55.70 2cql n PHE 38 Cb 0.52 -0.24 -0.02 0.00 -0.94 0.00 0.00 39.48 38.81 2cql n PHE 38 CO 0.00 0.00 0.00 -0.97 -0.05 0.00 0.00 176.76 175.74 2cql h ASN 39 N 1.57 -0.20 -1.61 4.37 -1.24 -1.94 -3.26 115.58 113.28 2cql h ASN 39 Ca -0.02 0.01 0.47 0.00 0.71 0.00 0.00 56.30 57.47 2cql h ASN 39 Cb 1.43 0.05 -0.07 0.00 0.73 0.00 0.00 38.32 40.46 2cql h ASN 39 CO 0.22 0.11 1.16 0.00 -1.29 0.00 0.00 177.43 177.63 2cql n HIS 40 N -4.03 0.01 -3.43 0.67 1.44 -1.26 -4.13 115.22 104.50 2cql n HIS 40 Ca -0.03 0.01 -0.38 0.00 -2.01 0.00 0.00 57.72 55.31 2cql n HIS 40 Cb 0.09 -0.42 -0.06 0.00 0.12 0.00 0.00 29.99 29.73 2cql n HIS 40 CO 0.00 0.00 0.00 0.42 -2.81 0.00 0.00 176.34 173.95 2cql s ILE 41 N -4.51 4.93 -0.40 0.61 1.01 -1.23 -5.05 121.20 116.55 2cql s ILE 41 Ca -0.04 0.95 -0.18 0.00 0.00 0.00 0.00 60.65 61.38 2cql s ILE 41 Cb 0.22 -3.77 0.01 0.00 0.01 0.00 0.00 42.46 38.93 2cql s ILE 41 CO 0.73 0.56 0.51 0.20 0.00 0.00 0.00 174.94 176.94 2cql s ASN 42 N -1.11 6.26 0.34 3.58 -0.87 -1.26 -4.98 114.94 116.89 2cql s ASN 42 Ca 0.26 -0.38 -0.08 0.00 -1.57 0.00 0.00 52.86 51.09 2cql s ASN 42 Cb -0.18 -2.26 0.02 0.00 -0.02 0.00 0.00 41.25 38.81 2cql s ASN 42 CO 0.15 -0.59 0.57 0.68 -2.57 0.00 0.00 177.10 175.34 2cql s VAL 43 N 2.38 0.00 -0.11 1.60 -7.23 -1.26 -4.74 120.40 111.04 2cql s VAL 43 Ca 0.17 -1.39 0.02 0.00 -1.81 0.00 0.00 61.98 58.97 2cql s VAL 43 Cb -0.16 -2.61 -0.01 0.00 0.56 0.00 0.00 36.38 34.16 2cql s VAL 43 CO 0.15 0.00 -0.17 -1.61 -0.31 0.00 0.00 175.10 173.16 2cql s GLU 44 N -3.05 3.13 0.17 4.82 8.01 -0.62 -4.98 118.70 126.18 2cql s GLU 44 Ca 0.24 -0.75 0.01 0.00 0.01 0.00 0.00 54.97 54.49 2cql s GLU 44 Cb -0.02 -2.49 -0.05 0.00 -4.31 0.00 0.00 34.13 27.27 2cql s GLU 44 CO 0.15 0.28 0.02 -0.51 0.01 0.00 0.00 175.26 175.21 2cql s LEU 45 N 0.16 2.03 0.13 1.80 1.43 -1.26 0.88 118.68 123.85 2cql s LEU 45 Ca -0.09 -1.19 -0.19 0.00 -1.03 0.00 0.00 54.13 51.63 2cql s LEU 45 Cb -0.15 0.01 0.05 0.00 0.03 0.00 0.00 46.19 46.12 2cql s LEU 45 CO 0.06 -0.60 0.49 -0.44 0.23 0.00 0.00 176.35 176.08 2cql s SER 46 N -3.16 -0.38 -0.14 2.29 0.01 -0.13 -4.89 113.70 107.30 2cql s SER 46 Ca 0.25 -0.16 -0.02 0.00 1.31 0.00 0.00 55.95 57.32 2cql s SER 46 Cb 0.06 0.52 -0.02 0.00 0.21 0.00 0.00 66.02 66.79 2cql s SER 46 CO 0.04 -0.89 -0.06 -0.22 0.41 0.00 0.00 173.24 172.52 2cql s LEU 47 N -2.74 3.11 0.00 2.44 2.96 -1.26 -1.59 118.68 121.60 2cql s LEU 47 Ca 0.02 -0.16 0.07 0.00 -0.22 0.00 0.00 54.13 53.84 2cql s LEU 47 Cb 0.01 -1.73 -0.02 0.00 0.50 0.00 0.00 46.19 44.95 2cql s LEU 47 CO -0.12 0.20 -0.22 -0.76 -1.32 0.00 0.00 176.35 174.13 2cql s LEU 48 N 0.17 2.08 -0.34 -0.68 1.43 -0.88 -4.95 118.68 115.51 2cql s LEU 48 Ca -0.03 -0.44 0.15 0.00 -1.03 0.00 0.00 54.13 52.78 2cql s LEU 48 Cb -0.14 -1.10 0.44 0.00 0.03 0.00 0.00 46.19 45.42 2cql s LEU 48 CO 0.03 0.24 1.09 0.61 0.23 0.00 0.00 176.35 178.56 2cql n GLY 49 N 2.34 1.47 0.07 -3.19 0.00 -1.26 -1.54 105.19 103.07 2cql n GLY 49 Ca -0.16 -0.91 -0.13 0.00 0.00 0.00 0.00 46.02 44.83 2cql n GLY 49 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2cql h LYS 50 N 2.66 -0.05 0.00 1.61 1.57 -1.96 -3.42 116.57 116.97 2cql h LYS 50 Ca -0.16 0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.56 2cql h LYS 50 Cb 1.22 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 33.53 2cql h LYS 50 CO 0.31 0.40 -1.22 1.17 -0.57 0.00 0.00 179.45 179.54 2cql n LYS 51 N -4.89 0.09 -3.77 3.15 4.81 -1.26 -5.10 118.16 111.18 2cql n LYS 51 Ca -0.08 0.03 -0.10 0.00 -0.87 0.00 0.00 58.31 57.29 2cql n LYS 51 Cb 0.24 -0.87 -0.05 0.00 0.02 0.00 0.00 35.03 34.37 2cql n LYS 51 CO 0.00 0.00 0.00 0.15 1.17 0.00 0.00 177.40 178.72 2cql s LYS 52 N -2.07 1.13 -0.76 1.64 1.02 -1.26 -5.08 119.74 114.35 2cql s LYS 52 Ca -0.05 -0.90 -0.31 0.00 0.02 0.00 0.00 55.97 54.73 2cql s LYS 52 Cb 0.02 0.44 -0.17 0.00 -0.52 0.00 0.00 37.83 37.60 2cql s LYS 52 CO 0.08 -0.44 2.53 1.63 -0.92 0.00 0.00 175.35 178.23 2cql n LYS 53 N -0.22 0.38 -4.88 1.68 5.02 -1.26 -4.50 118.16 114.37 2cql n LYS 53 Ca -0.12 0.03 -0.30 0.00 -2.02 0.00 0.00 58.31 55.90 2cql n LYS 53 Cb 0.63 -2.11 -0.15 0.00 -0.02 0.00 0.00 35.03 33.39 2cql n LYS 53 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 2cql s ARG 54 N 8.30 1.76 -0.17 1.97 0.52 -0.59 -3.34 118.95 127.40 2cql s ARG 54 Ca 1.22 -1.10 -0.05 0.00 -0.52 0.00 0.00 55.73 55.28 2cql s ARG 54 Cb -0.95 -1.94 -0.03 0.00 0.52 0.00 0.00 34.95 32.55 2cql s ARG 54 CO 0.44 0.50 -0.00 -1.17 0.02 0.00 0.00 175.30 175.09 2cql s LEU 55 N -1.25 3.39 -0.28 2.53 2.96 -0.72 -2.06 118.68 123.25 2cql s LEU 55 Ca 0.11 -0.09 -0.07 0.00 -0.22 0.00 0.00 54.13 53.86 2cql s LEU 55 Cb -0.10 -1.84 -0.01 0.00 0.50 0.00 0.00 46.19 44.74 2cql s LEU 55 CO 0.02 0.14 0.09 -0.60 -1.32 0.00 0.00 176.35 174.68 2cql s ARG 56 N 0.52 3.36 -0.28 1.98 3.52 -0.62 0.11 118.95 127.53 2cql s ARG 56 Ca -0.01 -0.68 -0.10 0.00 -0.13 0.00 0.00 55.73 54.81 2cql s ARG 56 Cb -0.14 -3.38 -0.04 0.00 -1.56 0.00 0.00 34.95 29.83 2cql s ARG 56 CO 0.02 -0.34 0.16 0.08 -0.81 0.00 0.00 175.30 174.42 2cql s VAL 57 N 1.57 4.98 -0.23 7.11 1.01 -0.45 -0.96 120.40 133.43 2cql s VAL 57 Ca 0.05 -0.03 -0.06 0.00 0.00 0.00 0.00 61.98 61.94 2cql s VAL 57 Cb -0.16 -3.41 -0.02 0.00 0.00 0.00 0.00 36.38 32.79 2cql s VAL 57 CO 0.03 0.22 0.02 -0.62 0.00 0.00 0.00 175.10 174.76 2cql s ASP 58 N 1.70 4.82 0.88 3.32 -1.08 0.25 -2.03 116.67 124.53 2cql s ASP 58 Ca 0.06 -0.26 -0.11 0.00 -0.52 0.00 0.00 52.55 51.73 2cql s ASP 58 Cb -0.16 -1.85 0.12 0.00 -1.46 0.00 0.00 42.92 39.57 2cql s ASP 58 CO 0.09 -0.01 1.15 -1.59 0.52 0.00 0.00 175.17 175.32 2cql s LYS 59 N 1.44 1.30 -0.58 4.34 -2.85 -1.26 -1.59 119.74 120.55 2cql s LYS 59 Ca 0.05 1.53 -0.23 0.00 -1.00 0.00 0.00 55.97 56.32 2cql s LYS 59 Cb -0.15 -1.76 0.05 0.00 -2.06 0.00 0.00 37.83 33.92 2cql s LYS 59 CO 0.01 -2.42 0.90 1.67 0.10 0.00 0.00 175.35 175.61 2cql s TRP 60 N -2.61 2.80 -0.91 1.78 1.48 -1.26 -4.40 118.94 115.81 2cql s TRP 60 Ca 0.67 -0.28 -0.32 0.00 -1.06 0.00 0.00 56.10 55.11 2cql s TRP 60 Cb -0.23 -4.06 -0.21 0.00 -1.16 0.00 0.00 33.47 27.81 2cql s TRP 60 CO 0.56 -1.40 2.57 0.91 -4.06 0.00 0.00 176.95 175.53 2cql n TRP 61 N 7.33 0.64 0.00 1.66 8.01 -1.26 -4.58 117.44 129.24 2cql n TRP 61 Ca -0.01 0.43 0.00 0.00 -1.31 0.00 0.00 57.50 56.61 2cql n TRP 61 Cb 0.46 -2.32 0.00 0.00 -2.01 0.00 0.00 31.31 27.44 2cql n TRP 61 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.69 177.09 2cql n GLY 62 N 6.53 1.62 3.36 6.99 0.00 -1.26 -5.11 105.19 117.31 2cql n GLY 62 Ca 0.63 0.03 -0.30 0.00 0.00 0.00 0.00 46.02 46.38 2cql n GLY 62 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 2cql s ASN 63 N 2.00 -0.54 -0.05 1.61 0.01 -1.26 -4.85 114.94 111.86 2cql s ASN 63 Ca 0.00 0.94 0.02 0.00 -0.71 0.00 0.00 52.86 53.11 2cql s ASN 63 Cb 0.00 -1.37 0.12 0.00 0.41 0.00 0.00 41.25 40.41 2cql s ASN 63 CO 0.00 -5.05 0.85 -1.14 -1.51 0.00 0.00 177.10 170.24 2cql n ARG 64 N -5.43 1.46 0.13 -0.60 0.63 -1.26 -3.80 116.66 107.79 2cql n ARG 64 Ca 0.11 -0.48 0.01 0.00 -0.92 0.00 0.00 57.85 56.58 2cql n ARG 64 Cb 0.59 -1.47 0.02 0.00 0.45 0.00 0.00 32.46 32.05 2cql n ARG 64 CO 0.00 0.00 0.00 -0.22 -2.51 0.00 0.00 177.63 174.90 2cql h LYS 65 N 0.46 0.00 -0.14 -0.14 3.64 -1.96 -3.22 116.57 115.21 2cql h LYS 65 Ca 0.03 0.00 0.04 0.00 -1.27 0.00 0.00 60.65 59.45 2cql h LYS 65 Cb 0.92 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.74 2cql h LYS 65 CO 0.11 0.57 0.21 0.93 -2.27 0.00 0.00 179.45 179.00 2cql h GLU 66 N 0.00 0.00 0.02 1.90 5.08 -1.90 -1.77 114.58 117.90 2cql h GLU 66 Ca -0.01 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2cql h GLU 66 Cb 1.42 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.66 2cql h GLU 66 CO 0.07 0.00 -0.02 1.25 -1.00 0.00 0.00 179.01 179.31 2cql h LEU 67 N 0.00 -0.06 -0.15 1.33 5.85 -1.87 0.49 115.31 120.89 2cql h LEU 67 Ca 0.07 0.01 -0.14 0.00 0.84 0.00 0.00 57.88 58.65 2cql h LEU 67 Cb 0.49 0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.55 2cql h LEU 67 CO -0.00 -0.04 -0.46 0.00 -0.34 0.00 0.00 178.44 177.60 2cql h ALA 68 N 0.93 0.26 -0.75 1.25 0.00 -1.57 -2.46 119.26 116.92 2cql h ALA 68 Ca 0.01 -0.48 -0.03 0.00 0.00 0.00 0.00 54.91 54.40 2cql h ALA 68 Cb 0.05 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 2cql h ALA 68 CO -0.01 0.41 0.34 1.15 0.00 0.00 0.00 179.25 181.13 2cql h THR 69 N 0.22 1.24 -0.04 0.00 2.02 -1.35 -1.99 112.91 113.01 2cql h THR 69 Ca -0.02 -0.71 -0.01 0.00 0.77 0.00 0.00 66.41 66.45 2cql h THR 69 Cb 1.08 0.30 -0.00 0.00 -1.74 0.00 0.00 68.15 67.79 2cql h THR 69 CO 0.10 0.30 -0.01 0.58 0.37 0.00 0.00 175.52 176.86 2cql h VAL 70 N 1.08 1.28 -0.69 3.16 2.07 -0.04 -1.44 116.25 121.67 2cql h VAL 70 Ca 0.26 -0.86 0.08 0.00 0.82 0.00 0.00 66.70 67.00 2cql h VAL 70 Cb 0.14 1.77 -0.04 0.00 -1.52 0.00 0.00 31.29 31.64 2cql h VAL 70 CO -0.03 0.23 0.45 0.03 0.02 0.00 0.00 177.57 178.28 2cql h ARG 71 N -0.25 0.61 -0.04 1.57 3.08 -1.29 0.71 114.38 118.77 2cql h ARG 71 Ca 0.01 -0.04 -0.03 0.00 0.07 0.00 0.00 59.98 59.99 2cql h ARG 71 Cb 0.38 -0.14 0.00 0.00 0.08 0.00 0.00 29.97 30.29 2cql h ARG 71 CO 0.00 0.40 -0.11 1.15 -1.07 0.00 0.00 179.97 180.35 2cql h THR 72 N 0.63 1.44 -0.17 2.04 2.02 -1.24 -2.17 112.91 115.46 2cql h THR 72 Ca 0.31 -1.47 -0.00 0.00 0.77 0.00 0.00 66.41 66.01 2cql h THR 72 Cb 0.38 2.31 -0.01 0.00 -1.74 0.00 0.00 68.15 69.10 2cql h THR 72 CO -0.10 0.40 0.10 0.40 0.37 0.00 0.00 175.52 176.69 2cql h ILE 73 N -0.38 1.08 -0.56 3.11 2.04 -0.75 0.21 117.51 122.25 2cql h ILE 73 Ca -0.00 -0.19 0.02 0.00 1.00 0.00 0.00 64.86 65.69 2cql h ILE 73 Cb 0.71 0.89 -0.03 0.00 -0.74 0.00 0.00 36.82 37.65 2cql h ILE 73 CO 0.02 0.07 0.35 0.00 0.00 0.00 0.00 178.15 178.60 2cql h SER 75 N 0.71 0.71 0.03 0.00 0.87 -1.16 -2.33 113.55 112.37 2cql h SER 75 Ca 0.22 -0.27 -0.00 0.00 -1.23 0.00 0.00 61.79 60.51 2cql h SER 75 Cb -0.02 -0.20 0.00 0.00 -0.44 0.00 0.00 62.40 61.74 2cql h SER 75 CO -0.08 0.95 -0.01 0.45 -0.53 0.00 0.00 176.83 177.61 2cql h HIS 76 N 0.60 -0.03 -0.37 2.24 -0.00 -0.08 0.22 115.15 117.72 2cql h HIS 76 Ca 0.08 -0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.44 2cql h HIS 76 Cb 0.77 0.01 -0.02 0.00 -0.00 0.00 0.00 27.41 28.17 2cql h HIS 76 CO 0.04 -0.02 0.20 0.28 -0.00 0.00 0.00 177.93 178.43 2cql h VAL 77 N -0.04 1.15 -0.74 2.45 2.07 -1.28 -0.94 116.25 118.92 2cql h VAL 77 Ca -0.00 -0.39 -0.04 0.00 0.82 0.00 0.00 66.70 67.09 2cql h VAL 77 Cb 0.03 0.73 -0.03 0.00 -1.52 0.00 0.00 31.29 30.49 2cql h VAL 77 CO 0.01 0.15 0.32 1.56 0.02 0.00 0.00 177.57 179.63 2cql h GLN 78 N 0.48 1.09 -0.53 1.57 1.08 -1.25 -2.33 115.11 115.22 2cql h GLN 78 Ca 0.13 -0.18 -0.07 0.00 -1.45 0.00 0.00 58.65 57.08 2cql h GLN 78 Cb 0.07 -0.18 -0.02 0.00 -0.05 0.00 0.00 27.48 27.29 2cql h GLN 78 CO -0.02 0.87 0.04 -0.97 -0.95 0.00 0.00 178.83 177.81 2cql h ASN 79 N 1.05 0.82 -0.21 1.46 -1.24 -0.30 -2.44 115.58 114.72 2cql h ASN 79 Ca 0.25 -0.19 -0.01 0.00 0.71 0.00 0.00 56.30 57.06 2cql h ASN 79 Cb 0.17 -0.22 -0.01 0.00 0.73 0.00 0.00 38.32 38.99 2cql h ASN 79 CO -0.03 0.86 0.10 0.24 -1.29 0.00 0.00 177.43 177.32 2cql h MET 80 N 0.81 0.31 0.04 6.67 2.86 -0.80 -0.56 114.93 124.27 2cql h MET 80 Ca 0.16 -0.05 0.01 0.00 -2.06 0.00 0.00 59.70 57.76 2cql h MET 80 Cb 0.42 -0.06 -0.01 0.00 0.06 0.00 0.00 31.60 32.02 2cql h MET 80 CO 0.01 0.33 -0.08 0.82 1.06 0.00 0.00 176.91 179.06 2cql h ILE 81 N 0.21 0.81 -0.38 -1.22 2.04 -1.28 0.99 117.51 118.68 2cql h ILE 81 Ca 0.07 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.93 2cql h ILE 81 Cb 0.13 0.81 -0.02 0.00 -0.74 0.00 0.00 36.82 37.00 2cql h ILE 81 CO -0.01 0.00 0.22 0.11 0.00 0.00 0.00 178.15 178.47 2cql h LYS 82 N -0.16 0.51 -0.13 2.37 1.57 -1.37 0.19 116.57 119.56 2cql h LYS 82 Ca 0.02 -0.04 -0.20 0.00 -1.87 0.00 0.00 60.65 58.55 2cql h LYS 82 Cb 0.17 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.37 2cql h LYS 82 CO -0.05 0.36 -0.74 0.78 -0.57 0.00 0.00 179.45 179.23 2cql h GLY 83 N 0.57 0.68 1.01 3.86 0.00 -0.48 0.55 103.07 109.26 2cql h GLY 83 Ca 0.14 -0.96 0.00 0.00 0.00 0.00 0.00 47.33 46.51 2cql h GLY 83 CO -0.03 0.85 -0.20 3.33 0.00 0.00 0.00 176.54 180.49 2cql n VAL 84 N -3.90 0.00 0.06 4.60 0.24 0.29 -1.38 118.33 118.25 2cql n VAL 84 Ca -0.06 -0.05 0.04 0.00 -2.04 0.00 0.00 64.34 62.23 2cql n VAL 84 Cb 0.72 -0.01 -0.06 0.00 -1.47 0.00 0.00 33.84 33.03 2cql n VAL 84 CO 0.00 0.00 0.00 0.35 -2.14 0.00 0.00 176.83 175.04 2cql n THR 85 N -1.13 0.00 0.05 3.34 -2.24 0.61 0.19 114.28 115.10 2cql n THR 85 Ca 0.11 -0.20 0.00 0.00 -2.27 0.00 0.00 64.05 61.69 2cql n THR 85 Cb 0.31 0.46 0.00 0.00 -2.10 0.00 0.00 70.33 69.00 2cql n THR 85 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 2cql n LEU 86 N -1.65 0.92 0.00 3.22 4.77 0.19 -4.85 117.00 119.60 2cql n LEU 86 Ca -0.01 0.13 0.00 0.00 -0.03 0.00 0.00 56.01 56.10 2cql n LEU 86 Cb 0.18 -0.27 0.00 0.00 -2.33 0.00 0.00 43.42 41.00 2cql n LEU 86 CO 0.16 -0.65 0.00 0.61 -1.33 0.00 0.00 177.39 176.17 2cql n GLY 87 N 3.36 4.21 3.49 -0.72 0.00 -0.48 -5.01 105.19 110.05 2cql n GLY 87 Ca 0.00 -0.79 -0.29 0.00 0.00 0.00 0.00 46.02 44.94 2cql n GLY 87 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cql s SER 88 N 0.00 0.54 -0.35 1.61 0.01 -1.26 -4.56 113.70 109.69 2cql s SER 88 Ca 0.00 0.99 -0.16 0.00 1.31 0.00 0.00 55.95 58.10 2cql s SER 88 Cb 0.00 -1.48 0.02 0.00 0.21 0.00 0.00 66.02 64.77 2cql s SER 88 CO 0.00 -4.40 0.40 0.61 0.41 0.00 0.00 173.24 170.26 2cql n GLY 89 N 0.18 -1.52 0.00 3.44 0.00 -1.26 -3.99 105.19 102.03 2cql n GLY 89 Ca 0.09 0.91 0.07 0.00 0.00 0.00 0.00 46.02 47.09 2cql n GLY 89 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2cql n PRO 90 N 0.16 0.49 -4.42 1.61 -0.04 -1.26 -4.45 135.00 127.09 2cql n PRO 90 Ca 0.03 0.00 -0.38 0.00 -0.04 0.00 0.00 63.50 63.11 2cql n PRO 90 Cb 0.41 -1.47 -0.08 0.00 -0.04 0.00 0.00 33.50 32.32 2cql n PRO 90 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 2cql n SER 91 N -0.97 -0.98 -0.09 3.54 3.41 -1.26 -4.82 113.62 112.46 2cql n SER 91 Ca 0.11 -1.23 -0.22 0.00 -0.26 0.00 0.00 58.87 57.27 2cql n SER 91 Cb 0.05 -1.77 -0.12 0.00 -0.26 0.00 0.00 64.21 62.11 2cql n SER 91 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 2cql n SER 92 N -2.64 2.00 0.00 4.04 3.41 -1.26 -5.06 113.62 114.11 2cql n SER 92 Ca -0.05 0.18 0.00 0.00 -0.26 0.00 0.00 58.87 58.74 2cql n SER 92 Cb 0.55 -0.74 0.00 0.00 -0.26 0.00 0.00 64.21 63.75 2cql n SER 92 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49