#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 5.95 -0.59 1.61 0.15 -1.26 -4.84 113.70 114.72 2cql s SER -5 Ca 0.00 -1.38 0.06 0.00 0.70 0.00 0.00 55.95 55.32 2cql s SER -5 Cb 0.00 -2.57 0.20 0.00 -1.71 0.00 0.00 66.02 61.94 2cql s SER -5 CO 0.00 -2.04 0.55 -1.54 1.20 0.00 0.00 173.24 171.41 2cql n SER -4 N 11.08 2.26 0.00 5.45 3.41 -1.26 -5.06 113.62 129.50 2cql n SER -4 Ca 0.39 -3.07 0.00 0.00 -0.26 0.00 0.00 58.87 55.93 2cql n SER -4 Cb 0.48 -0.68 0.00 0.00 -0.26 0.00 0.00 64.21 63.75 2cql n SER -4 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2cql n GLY -3 N 1.70 -0.32 3.99 5.00 0.00 -1.26 -5.14 105.19 109.15 2cql n GLY -3 Ca 0.25 -1.48 -0.21 0.00 0.00 0.00 0.00 46.02 44.58 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 -4.00 5.11 -0.30 1.61 0.01 -1.26 -5.09 113.70 109.77 2cql s SER -2 Ca 0.00 -0.24 0.02 0.00 1.31 0.00 0.00 55.95 57.03 2cql s SER -2 Cb 0.00 -0.52 0.09 0.00 0.21 0.00 0.00 66.02 65.80 2cql s SER -2 CO 0.00 -1.27 0.03 -0.55 0.41 0.00 0.00 173.24 171.87 2cql s SER -1 N -4.51 4.31 0.00 2.44 0.15 -1.26 -5.11 113.70 109.71 2cql s SER -1 Ca 0.59 -1.73 0.00 0.00 0.70 0.00 0.00 55.95 55.51 2cql s SER -1 Cb -0.09 -1.28 0.00 0.00 -1.71 0.00 0.00 66.02 62.94 2cql s SER -1 CO 0.39 -0.35 0.00 0.61 1.20 0.00 0.00 173.24 175.09 2cql n GLY 0 N 4.54 -1.38 3.13 9.45 0.00 -1.26 -5.04 105.19 114.63 2cql n GLY 0 Ca -0.02 -1.20 -0.09 0.00 0.00 0.00 0.00 46.02 44.71 2cql n GLY 0 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 2cql s MET 1 N 0.00 0.64 -0.30 1.61 1.75 -1.26 -4.66 119.30 117.09 2cql s MET 1 Ca 0.00 -0.87 -0.16 0.00 -1.25 0.00 0.00 55.69 53.41 2cql s MET 1 Cb 0.00 0.25 0.17 0.00 2.84 0.00 0.00 34.83 38.09 2cql s MET 1 CO 0.00 -0.16 1.07 0.21 -0.65 0.00 0.00 175.02 175.48 2cql s LYS 2 N -3.06 0.25 -1.13 4.11 2.20 -1.26 -4.95 119.74 115.89 2cql s LYS 2 Ca -0.01 0.51 -0.25 0.00 -0.36 0.00 0.00 55.97 55.86 2cql s LYS 2 Cb 0.01 0.18 -0.15 0.00 -1.51 0.00 0.00 37.83 36.36 2cql s LYS 2 CO -0.07 -0.07 2.01 0.25 -0.36 0.00 0.00 175.35 177.12 2cql n THR 3 N 4.11 1.11 -4.39 3.43 -2.24 -1.26 -3.87 114.28 111.16 2cql n THR 3 Ca -0.14 -1.15 -0.34 0.00 -2.27 0.00 0.00 64.05 60.15 2cql n THR 3 Cb 0.55 -2.10 -0.11 0.00 -2.10 0.00 0.00 70.33 66.58 2cql n THR 3 CO 0.00 0.00 0.00 -0.51 -0.57 0.00 0.00 175.07 173.99 2cql s ILE 4 N 13.67 4.11 -0.55 2.28 2.07 -1.26 -4.93 121.20 136.59 2cql s ILE 4 Ca 0.74 -0.30 -0.24 0.00 -1.41 0.00 0.00 60.65 59.44 2cql s ILE 4 Cb -0.02 -2.76 0.04 0.00 0.13 0.00 0.00 42.46 39.85 2cql s ILE 4 CO 0.16 0.55 0.92 -0.76 -1.91 0.00 0.00 174.94 173.90 2cql s LEU 5 N -0.32 4.16 -0.60 8.50 1.43 -1.26 -4.04 118.68 126.56 2cql s LEU 5 Ca 0.06 -0.39 0.04 0.00 -1.03 0.00 0.00 54.13 52.81 2cql s LEU 5 Cb -0.12 -2.80 0.16 0.00 0.03 0.00 0.00 46.19 43.46 2cql s LEU 5 CO 0.02 -1.20 0.42 -0.44 0.23 0.00 0.00 176.35 175.38 2cql s SER 6 N 2.83 3.79 0.27 2.29 0.01 -1.26 -5.10 113.70 116.54 2cql s SER 6 Ca 0.29 -3.51 0.06 0.00 1.31 0.00 0.00 55.95 54.10 2cql s SER 6 Cb -0.13 -1.26 -0.03 0.00 0.21 0.00 0.00 66.02 64.81 2cql s SER 6 CO 0.19 -0.13 0.33 0.54 0.41 0.00 0.00 173.24 174.58 2cql s ASN 7 N -0.85 5.93 0.09 2.44 2.20 -1.26 -4.58 114.94 118.90 2cql s ASN 7 Ca 0.26 -0.13 0.03 0.00 -0.94 0.00 0.00 52.86 52.08 2cql s ASN 7 Cb -0.05 -1.52 -0.03 0.00 -2.00 0.00 0.00 41.25 37.65 2cql s ASN 7 CO -0.15 -0.17 -0.09 -1.58 -2.94 0.00 0.00 177.10 172.17 2cql s GLN 8 N -3.99 0.78 0.14 3.55 2.00 -0.92 -5.03 119.66 116.20 2cql s GLN 8 Ca 0.37 -1.11 0.09 0.00 -2.00 0.00 0.00 55.36 52.71 2cql s GLN 8 Cb -0.08 -0.42 -0.04 0.00 0.80 0.00 0.00 33.01 33.27 2cql s GLN 8 CO 0.28 0.05 -0.17 0.95 -0.50 0.00 0.00 175.29 175.90 2cql s THR 9 N -2.47 2.84 0.08 -0.34 -4.23 -1.26 -1.46 115.64 108.79 2cql s THR 9 Ca 0.04 -1.61 0.09 0.00 -1.18 0.00 0.00 61.69 59.02 2cql s THR 9 Cb -0.03 -2.33 -0.03 0.00 1.34 0.00 0.00 72.50 71.45 2cql s THR 9 CO -0.01 0.03 -0.23 -0.69 -0.54 0.00 0.00 174.62 173.17 2cql s VAL 10 N -1.33 1.90 -0.04 2.29 1.01 0.18 -4.95 120.40 119.45 2cql s VAL 10 Ca 0.20 -1.45 0.01 0.00 0.00 0.00 0.00 61.98 60.75 2cql s VAL 10 Cb -0.10 -1.67 -0.03 0.00 0.00 0.00 0.00 36.38 34.58 2cql s VAL 10 CO 0.11 0.15 -0.06 -0.62 0.00 0.00 0.00 175.10 174.68 2cql s ASP 11 N -1.56 4.70 -0.02 3.32 2.15 -1.26 -1.58 116.67 122.41 2cql s ASP 11 Ca 0.09 -0.05 0.05 0.00 0.43 0.00 0.00 52.55 53.08 2cql s ASP 11 Cb -0.10 -1.17 -0.01 0.00 -0.30 0.00 0.00 42.92 41.35 2cql s ASP 11 CO 0.03 0.34 -0.17 -0.63 -0.17 0.00 0.00 175.17 174.57 2cql s ILE 12 N -0.88 1.36 0.00 4.11 1.01 0.10 -4.96 121.20 121.94 2cql s ILE 12 Ca 0.14 -0.72 0.00 0.00 0.00 0.00 0.00 60.65 60.08 2cql s ILE 12 Cb -0.11 -1.14 0.00 0.00 0.01 0.00 0.00 42.46 41.21 2cql s ILE 12 CO 0.04 0.39 0.00 -0.81 0.00 0.00 0.00 174.94 174.56 2cql n PRO 13 N 2.82 -0.10 -0.00 2.79 -0.04 -1.26 -4.05 135.00 135.16 2cql n PRO 13 Ca -0.16 0.00 0.06 0.00 -0.04 0.00 0.00 63.50 63.36 2cql n PRO 13 Cb 0.54 0.00 -0.09 0.00 -0.04 0.00 0.00 33.50 33.90 2cql n PRO 13 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 2cql n GLU 14 N -0.82 0.72 -0.09 0.54 2.13 -1.26 -4.39 120.64 117.47 2cql n GLU 14 Ca 0.00 -0.10 0.07 0.00 0.66 0.00 0.00 57.16 57.79 2cql n GLU 14 Cb 0.00 -1.27 0.27 0.00 0.27 0.00 0.00 31.44 30.71 2cql n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 2cql n ASN 15 N -1.85 1.28 -4.06 4.31 5.15 -1.26 -4.81 115.26 114.02 2cql n ASN 15 Ca -0.02 -1.81 -0.20 0.00 -0.60 0.00 0.00 54.58 51.95 2cql n ASN 15 Cb 0.31 -0.12 -0.15 0.00 -0.53 0.00 0.00 39.78 39.29 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 -1.75 0.87 -0.14 3.44 1.01 -1.26 -4.40 120.40 118.18 2cql s VAL 16 Ca 0.24 -0.51 0.01 0.00 0.00 0.00 0.00 61.98 61.72 2cql s VAL 16 Cb 0.13 -0.74 -0.00 0.00 0.00 0.00 0.00 36.38 35.77 2cql s VAL 16 CO 0.18 0.22 -0.18 -1.81 0.00 0.00 0.00 175.10 173.52 2cql s ASP 17 N -0.33 3.52 -0.10 3.32 1.01 -0.70 -4.78 116.67 118.61 2cql s ASP 17 Ca 0.04 -0.48 0.03 0.00 0.71 0.00 0.00 52.55 52.85 2cql s ASP 17 Cb -0.05 -1.52 0.00 0.00 1.01 0.00 0.00 42.92 42.37 2cql s ASP 17 CO -0.00 0.12 -0.21 -0.63 0.21 0.00 0.00 175.17 174.65 2cql s ILE 18 N 0.63 1.88 -0.20 0.77 1.09 -1.26 0.05 121.20 124.16 2cql s ILE 18 Ca -0.10 -0.91 -0.03 0.00 -1.10 0.00 0.00 60.65 58.52 2cql s ILE 18 Cb -0.16 -1.64 -0.01 0.00 -1.06 0.00 0.00 42.46 39.59 2cql s ILE 18 CO 0.03 0.52 -0.06 -0.89 -0.10 0.00 0.00 174.94 174.43 2cql s THR 19 N 0.48 3.28 -0.27 2.92 2.01 0.27 -4.96 115.64 119.37 2cql s THR 19 Ca -0.16 -0.53 -0.12 0.00 0.31 0.00 0.00 61.69 61.19 2cql s THR 19 Cb -0.17 -2.47 -0.05 0.00 0.01 0.00 0.00 72.50 69.82 2cql s THR 19 CO 0.06 0.45 0.22 -0.76 -0.69 0.00 0.00 174.62 173.90 2cql s LEU 20 N 1.23 4.03 -0.35 4.42 1.43 -1.26 -1.23 118.68 126.95 2cql s LEU 20 Ca 0.03 0.06 0.03 0.00 -1.03 0.00 0.00 54.13 53.21 2cql s LEU 20 Cb -0.14 -2.18 0.10 0.00 0.03 0.00 0.00 46.19 44.01 2cql s LEU 20 CO -0.02 -0.06 0.09 -0.54 0.23 0.00 0.00 176.35 176.05 2cql s LYS 21 N 1.75 1.30 2.94 1.70 1.02 -0.27 -4.99 119.74 123.19 2cql s LYS 21 Ca 0.09 -1.72 0.00 0.00 0.02 0.00 0.00 55.97 54.35 2cql s LYS 21 Cb -0.16 -2.84 0.00 0.00 -0.52 0.00 0.00 37.83 34.31 2cql s LYS 21 CO 0.10 -0.98 0.00 0.41 -0.92 0.00 0.00 175.35 173.96 2cql n GLY 22 N 4.29 0.23 0.25 -3.33 0.00 -1.26 -0.43 105.19 104.93 2cql n GLY 22 Ca 0.03 0.68 0.08 0.00 0.00 0.00 0.00 46.02 46.81 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 1.22 -5.05 1.61 5.12 -1.26 -5.01 116.66 113.29 2cql n ARG 23 Ca 0.00 -2.61 -0.32 0.00 -1.93 0.00 0.00 57.85 52.99 2cql n ARG 23 Cb 0.00 -1.42 -0.17 0.00 -1.16 0.00 0.00 32.46 29.72 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 -2.68 2.06 -0.28 0.55 2.01 0.42 -1.09 115.64 116.64 2cql s THR 24 Ca 0.31 -1.01 -0.08 0.00 0.31 0.00 0.00 61.69 61.22 2cql s THR 24 Cb 0.28 -1.79 -0.01 0.00 0.01 0.00 0.00 72.50 70.99 2cql s THR 24 CO 0.00 0.56 0.10 -0.69 -0.69 0.00 0.00 174.62 173.90 2cql s VAL 25 N 0.49 4.32 -0.14 3.82 1.01 0.12 -1.11 120.40 128.91 2cql s VAL 25 Ca -0.15 -0.37 -0.03 0.00 0.00 0.00 0.00 61.98 61.43 2cql s VAL 25 Cb -0.17 -3.13 -0.03 0.00 0.00 0.00 0.00 36.38 33.05 2cql s VAL 25 CO 0.06 0.19 -0.04 -0.63 0.00 0.00 0.00 175.10 174.68 2cql s ILE 26 N 1.59 3.93 -0.07 2.22 1.01 -0.36 -0.16 121.20 129.36 2cql s ILE 26 Ca 0.05 -0.36 0.04 0.00 0.00 0.00 0.00 60.65 60.38 2cql s ILE 26 Cb -0.16 -2.70 0.00 0.00 0.01 0.00 0.00 42.46 39.61 2cql s ILE 26 CO 0.04 0.52 -0.19 -0.69 0.00 0.00 0.00 174.94 174.62 2cql s VAL 27 N 0.12 1.62 -0.07 2.92 1.01 0.14 -0.57 120.40 125.58 2cql s VAL 27 Ca -0.01 -0.79 0.04 0.00 0.00 0.00 0.00 61.98 61.22 2cql s VAL 27 Cb -0.14 -1.41 -0.00 0.00 0.00 0.00 0.00 36.38 34.83 2cql s VAL 27 CO 0.03 0.46 -0.19 -0.75 0.00 0.00 0.00 175.10 174.64 2cql s LYS 28 N 0.28 2.25 0.13 2.72 2.20 0.11 -0.65 119.74 126.78 2cql s LYS 28 Ca -0.11 -0.70 -0.00 0.00 -0.36 0.00 0.00 55.97 54.80 2cql s LYS 28 Cb -0.15 -1.84 -0.04 0.00 -1.51 0.00 0.00 37.83 34.29 2cql s LYS 28 CO 0.05 0.21 0.02 0.20 -0.36 0.00 0.00 175.35 175.47 2cql s GLY 29 N 0.21 0.96 0.00 5.54 0.00 0.72 -1.72 107.32 113.02 2cql s GLY 29 Ca -0.10 -1.46 0.15 0.00 0.00 0.00 0.00 44.72 43.32 2cql s GLY 29 CO 0.05 -1.41 1.36 -1.55 0.00 0.00 0.00 173.10 171.54 2cql n PRO 30 N -0.10 0.43 0.00 2.90 -0.04 -1.03 -1.91 135.00 135.25 2cql n PRO 30 Ca -0.08 0.03 0.02 0.00 -0.04 0.00 0.00 63.50 63.43 2cql n PRO 30 Cb 0.63 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.57 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 -1.06 4.74 0.00 0.54 5.12 0.15 -5.01 116.66 121.14 2cql n ARG 31 Ca 0.11 -0.12 0.00 0.00 -1.93 0.00 0.00 57.85 55.91 2cql n ARG 31 Cb 0.07 -0.75 0.00 0.00 -1.16 0.00 0.00 32.46 30.62 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 0.96 0.34 3.03 -0.13 0.00 -0.81 -4.85 105.19 103.73 2cql n GLY 32 Ca 0.01 -1.25 -0.29 0.00 0.00 0.00 0.00 46.02 44.49 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 -1.99 1.48 -0.03 2.61 2.01 -1.26 -0.20 115.64 118.25 2cql s THR 33 Ca 0.00 -0.60 0.05 0.00 0.31 0.00 0.00 61.69 61.45 2cql s THR 33 Cb 0.00 -1.38 -0.01 0.00 0.01 0.00 0.00 72.50 71.12 2cql s THR 33 CO 0.00 0.44 -0.18 -0.76 -0.69 0.00 0.00 174.62 173.43 2cql s LEU 34 N 1.25 1.97 0.09 4.42 1.43 0.18 -5.01 118.68 123.01 2cql s LEU 34 Ca -0.01 -0.36 0.03 0.00 -1.03 0.00 0.00 54.13 52.76 2cql s LEU 34 Cb -0.14 -0.99 -0.04 0.00 0.03 0.00 0.00 46.19 45.05 2cql s LEU 34 CO -0.06 0.19 -0.08 0.00 0.23 0.00 0.00 176.35 176.62 2cql s ARG 35 N -0.14 0.79 -0.06 1.70 1.70 -1.26 0.27 118.95 121.95 2cql s ARG 35 Ca 0.00 -1.17 -0.07 0.00 -0.47 0.00 0.00 55.73 54.03 2cql s ARG 35 Cb -0.10 -0.36 0.02 0.00 -0.57 0.00 0.00 34.95 33.94 2cql s ARG 35 CO 0.01 0.03 0.18 0.50 -1.08 0.00 0.00 175.30 174.95 2cql s ARG 36 N -3.02 0.26 -0.11 3.89 6.06 0.78 -4.99 118.95 121.83 2cql s ARG 36 Ca 0.06 0.16 0.02 0.00 -2.50 0.00 0.00 55.73 53.46 2cql s ARG 36 Cb -0.01 0.12 -0.01 0.00 0.06 0.00 0.00 34.95 35.12 2cql s ARG 36 CO -0.02 -0.04 -0.18 0.34 -2.50 0.00 0.00 175.30 172.90 2cql s ASP 37 N -0.14 3.58 -0.17 -2.12 2.15 -1.26 0.10 116.67 118.81 2cql s ASP 37 Ca -0.02 -0.43 0.14 0.00 0.43 0.00 0.00 52.55 52.67 2cql s ASP 37 Cb -0.02 -1.43 0.37 0.00 -0.30 0.00 0.00 42.92 41.54 2cql s ASP 37 CO 0.01 0.18 1.19 0.49 -0.17 0.00 0.00 175.17 176.86 2cql n PHE 38 N 3.41 0.00 0.24 -5.34 3.72 -0.25 -4.80 117.46 114.44 2cql n PHE 38 Ca -0.18 -1.24 -0.16 0.00 -0.05 0.00 0.00 57.45 55.82 2cql n PHE 38 Cb 0.53 -0.21 -0.08 0.00 -0.94 0.00 0.00 39.48 38.78 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 0.65 -0.48 -0.74 4.37 -1.24 -1.94 -2.05 115.58 114.14 2cql h ASN 39 Ca -0.01 0.01 0.21 0.00 0.71 0.00 0.00 56.30 57.22 2cql h ASN 39 Cb 1.06 0.12 -0.03 0.00 0.73 0.00 0.00 38.32 40.21 2cql h ASN 39 CO 0.01 -0.33 1.01 1.12 -1.29 0.00 0.00 177.43 177.94 2cql h HIS 40 N -0.58 0.00 -3.25 0.67 2.07 -1.94 -3.36 115.15 108.77 2cql h HIS 40 Ca -0.06 0.00 -0.63 0.00 -2.85 0.00 0.00 60.37 56.83 2cql h HIS 40 Cb 0.44 0.00 -0.16 0.00 2.57 0.00 0.00 27.41 30.26 2cql h HIS 40 CO -0.04 0.00 -0.58 0.42 -3.07 0.00 0.00 177.93 174.66 2cql s ILE 41 N -4.40 4.64 -0.91 6.12 1.01 -0.77 -5.05 121.20 121.83 2cql s ILE 41 Ca -0.03 -0.10 -0.17 0.00 0.00 0.00 0.00 60.65 60.36 2cql s ILE 41 Cb 0.12 -3.06 0.17 0.00 0.01 0.00 0.00 42.46 39.70 2cql s ILE 41 CO 0.42 0.50 1.01 0.21 0.00 0.00 0.00 174.94 177.07 2cql s ASN 42 N 0.09 6.72 0.26 3.58 3.84 -1.26 -4.94 114.94 123.22 2cql s ASN 42 Ca 0.04 -2.36 0.00 0.00 0.21 0.00 0.00 52.86 50.75 2cql s ASN 42 Cb -0.12 -2.33 0.00 0.00 -0.55 0.00 0.00 41.25 38.25 2cql s ASN 42 CO 0.01 -0.85 0.01 1.33 -2.79 0.00 0.00 177.10 174.81 2cql n VAL 43 N 4.83 0.00 -4.94 -5.21 0.24 -1.26 -4.86 118.33 107.13 2cql n VAL 43 Ca 0.21 -1.20 -0.33 0.00 -2.04 0.00 0.00 64.34 60.98 2cql n VAL 43 Cb 0.48 0.22 -0.15 0.00 -1.47 0.00 0.00 33.84 32.92 2cql n VAL 43 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 2cql s GLU 44 N -2.93 3.04 0.13 7.34 0.41 0.59 -5.04 118.70 122.23 2cql s GLU 44 Ca 0.01 -0.75 -0.01 0.00 -0.41 0.00 0.00 54.97 53.82 2cql s GLU 44 Cb -0.00 -2.46 -0.04 0.00 -1.78 0.00 0.00 34.13 29.84 2cql s GLU 44 CO 0.01 0.32 0.04 -0.51 -0.49 0.00 0.00 175.26 174.63 2cql s LEU 45 N 0.05 1.86 -0.15 1.80 1.43 -1.26 0.99 118.68 123.40 2cql s LEU 45 Ca -0.07 -1.20 -0.28 0.00 -1.03 0.00 0.00 54.13 51.56 2cql s LEU 45 Cb -0.15 0.24 0.07 0.00 0.03 0.00 0.00 46.19 46.38 2cql s LEU 45 CO 0.05 -0.70 0.72 -0.44 0.23 0.00 0.00 176.35 176.21 2cql s SER 46 N -3.06 -0.68 -0.17 2.29 0.01 -0.57 -4.95 113.70 106.57 2cql s SER 46 Ca 0.23 1.01 -0.12 0.00 1.31 0.00 0.00 55.95 58.39 2cql s SER 46 Cb 0.07 0.92 -0.05 0.00 0.21 0.00 0.00 66.02 67.18 2cql s SER 46 CO 0.02 -0.44 0.23 -0.22 0.41 0.00 0.00 173.24 173.24 2cql s LEU 47 N -0.50 4.24 -0.00 2.44 2.96 -1.26 -0.88 118.68 125.67 2cql s LEU 47 Ca -0.06 0.41 0.01 0.00 -0.22 0.00 0.00 54.13 54.28 2cql s LEU 47 Cb -0.02 -2.27 -0.00 0.00 0.50 0.00 0.00 46.19 44.40 2cql s LEU 47 CO 0.06 0.14 -0.04 -0.76 -1.32 0.00 0.00 176.35 174.43 2cql s LEU 48 N 0.37 2.01 -0.41 -0.68 1.43 -0.80 -4.95 118.68 115.64 2cql s LEU 48 Ca 0.13 -0.07 0.06 0.00 -1.03 0.00 0.00 54.13 53.22 2cql s LEU 48 Cb -0.12 -0.19 0.17 0.00 0.03 0.00 0.00 46.19 46.08 2cql s LEU 48 CO 0.02 0.04 0.54 -0.83 0.23 0.00 0.00 176.35 176.35 2cql s GLY 49 N -0.10 -0.68 0.05 -3.19 0.00 -1.26 -0.57 107.32 101.57 2cql s GLY 49 Ca 0.01 -0.45 0.22 0.00 0.00 0.00 0.00 44.72 44.51 2cql s GLY 49 CO -0.00 3.25 0.86 0.58 0.00 0.00 0.00 173.10 177.78 2cql n LYS 50 N 4.08 0.45 0.04 2.90 2.85 -1.26 -4.75 118.16 122.47 2cql n LYS 50 Ca 0.13 -0.04 0.00 0.00 -1.05 0.00 0.00 58.31 57.35 2cql n LYS 50 Cb 0.52 -1.61 0.00 0.00 -0.65 0.00 0.00 35.03 33.29 2cql n LYS 50 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 2cql n LYS 51 N -2.17 0.00 0.00 -1.58 5.02 -1.26 -5.09 118.16 113.08 2cql n LYS 51 Ca -0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 2cql n LYS 51 Cb 0.49 -0.25 0.00 0.00 -0.02 0.00 0.00 35.03 35.25 2cql n LYS 51 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 2cql n LYS 52 N -3.13 0.00 -3.54 1.97 5.02 -1.26 -5.12 118.16 112.11 2cql n LYS 52 Ca 0.00 0.00 -0.09 0.00 -2.02 0.00 0.00 58.31 56.20 2cql n LYS 52 Cb 0.00 0.00 -0.09 0.00 -0.02 0.00 0.00 35.03 34.92 2cql n LYS 52 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 2cql s LYS 53 N -0.49 0.32 -0.00 1.97 -0.14 -1.26 -4.85 119.74 115.28 2cql s LYS 53 Ca 0.00 0.82 0.04 0.00 -1.36 0.00 0.00 55.97 55.47 2cql s LYS 53 Cb 0.00 -0.01 -0.01 0.00 -1.68 0.00 0.00 37.83 36.13 2cql s LYS 53 CO 0.00 -0.41 -0.13 1.03 -0.76 0.00 0.00 175.35 175.08 2cql s ARG 54 N 2.57 1.04 -0.10 1.68 0.52 0.26 0.01 118.95 124.93 2cql s ARG 54 Ca 0.04 -0.49 0.01 0.00 -0.52 0.00 0.00 55.73 54.77 2cql s ARG 54 Cb -0.13 -1.01 -0.02 0.00 0.52 0.00 0.00 34.95 34.31 2cql s ARG 54 CO -0.14 0.27 -0.11 -1.17 0.02 0.00 0.00 175.30 174.17 2cql s LEU 55 N -0.39 2.86 -0.20 2.53 2.96 -0.62 -1.91 118.68 123.91 2cql s LEU 55 Ca 0.05 -0.21 -0.05 0.00 -0.22 0.00 0.00 54.13 53.69 2cql s LEU 55 Cb -0.05 -1.62 -0.02 0.00 0.50 0.00 0.00 46.19 44.99 2cql s LEU 55 CO -0.00 0.26 0.01 -0.60 -1.32 0.00 0.00 176.35 174.69 2cql s ARG 56 N -0.20 3.63 -0.11 1.98 3.52 -0.06 0.47 118.95 128.18 2cql s ARG 56 Ca 0.01 -0.51 -0.00 0.00 -0.13 0.00 0.00 55.73 55.10 2cql s ARG 56 Cb -0.13 -3.10 -0.02 0.00 -1.56 0.00 0.00 34.95 30.13 2cql s ARG 56 CO 0.03 0.00 -0.09 0.08 -0.81 0.00 0.00 175.30 174.51 2cql s VAL 57 N 1.03 3.41 -0.08 7.11 1.01 -0.54 -1.51 120.40 130.84 2cql s VAL 57 Ca 0.02 -0.55 -0.01 0.00 0.00 0.00 0.00 61.98 61.44 2cql s VAL 57 Cb -0.14 -2.43 0.03 0.00 0.00 0.00 0.00 36.38 33.83 2cql s VAL 57 CO 0.02 0.54 -0.03 -1.81 0.00 0.00 0.00 175.10 173.82 2cql s ASP 58 N -0.05 1.72 0.22 3.32 1.11 0.28 -2.16 116.67 121.11 2cql s ASP 58 Ca -0.01 -0.17 0.05 0.00 0.18 0.00 0.00 52.55 52.60 2cql s ASP 58 Cb -0.14 -0.59 -0.03 0.00 1.07 0.00 0.00 42.92 43.23 2cql s ASP 58 CO 0.03 -0.15 0.28 -0.75 1.18 0.00 0.00 175.17 175.77 2cql s LYS 59 N 1.73 3.25 -0.49 8.23 2.47 -1.26 -0.30 119.74 133.36 2cql s LYS 59 Ca 0.03 -0.81 -0.44 0.00 -1.56 0.00 0.00 55.97 53.19 2cql s LYS 59 Cb -0.13 -2.80 -0.19 0.00 -1.46 0.00 0.00 37.83 33.26 2cql s LYS 59 CO -0.05 0.45 2.08 0.91 0.16 0.00 0.00 175.35 178.89 2cql n TRP 60 N -1.06 1.19 -1.78 4.03 7.02 -1.26 -4.73 117.44 120.84 2cql n TRP 60 Ca -0.08 0.79 -0.35 0.00 -1.02 0.00 0.00 57.50 56.83 2cql n TRP 60 Cb 0.56 -2.26 -0.03 0.00 -2.42 0.00 0.00 31.31 27.16 2cql n TRP 60 CO 0.00 0.00 0.00 -1.58 -2.02 0.00 0.00 177.69 174.09 2cql s TRP 61 N 5.74 1.35 0.00 -5.99 0.51 -1.26 -4.66 118.94 114.63 2cql s TRP 61 Ca 1.18 1.23 0.00 0.00 -2.12 0.00 0.00 56.10 56.39 2cql s TRP 61 Cb -1.48 -3.80 0.00 0.00 -0.81 0.00 0.00 33.47 27.37 2cql s TRP 61 CO 0.66 -2.33 0.00 0.41 -0.51 0.00 0.00 176.95 175.18 2cql n GLY 62 N 5.98 1.91 1.48 0.98 0.00 -1.25 -4.39 105.19 109.90 2cql n GLY 62 Ca 0.31 0.22 -0.09 0.00 0.00 0.00 0.00 46.02 46.46 2cql n GLY 62 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 2cql n ASN 63 N 0.00 -2.21 -0.86 1.61 5.15 -1.26 -4.27 115.26 113.42 2cql n ASN 63 Ca 0.00 -0.25 -0.00 0.00 -0.60 0.00 0.00 54.58 53.73 2cql n ASN 63 Cb 0.00 -0.39 0.07 0.00 -0.53 0.00 0.00 39.78 38.93 2cql n ASN 63 CO 0.00 0.00 0.00 -1.14 1.40 0.00 0.00 177.26 177.52 2cql n ARG 64 N -1.65 1.61 0.07 1.20 0.63 -1.26 -3.92 116.66 113.35 2cql n ARG 64 Ca 0.04 -0.57 -0.09 0.00 -0.92 0.00 0.00 57.85 56.31 2cql n ARG 64 Cb 0.17 -1.55 0.02 0.00 0.45 0.00 0.00 32.46 31.56 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 0.61 0.28 -0.30 -0.14 3.64 -1.93 -3.12 116.57 115.61 2cql h LYS 65 Ca 0.03 -0.26 0.09 0.00 -1.27 0.00 0.00 60.65 59.23 2cql h LYS 65 Cb 0.90 0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.78 2cql h LYS 65 CO 0.12 0.94 0.22 1.05 -2.27 0.00 0.00 179.45 179.51 2cql h GLU 66 N 0.18 0.00 -0.00 1.90 4.11 -1.83 -0.28 114.58 118.66 2cql h GLU 66 Ca -0.04 0.00 -0.00 0.00 0.07 0.00 0.00 59.36 59.39 2cql h GLU 66 Cb 1.39 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.64 2cql h GLU 66 CO 0.13 0.00 0.00 1.25 0.07 0.00 0.00 179.01 180.46 2cql h LEU 67 N 0.00 0.00 -0.26 3.06 7.12 -1.85 0.46 115.31 123.84 2cql h LEU 67 Ca 0.14 -0.17 -0.12 0.00 0.13 0.00 0.00 57.88 57.86 2cql h LEU 67 Cb 0.58 -0.00 -0.00 0.00 -0.53 0.00 0.00 40.66 40.71 2cql h LEU 67 CO -0.00 0.17 -0.32 0.00 -0.13 0.00 0.00 178.44 178.16 2cql h ALA 68 N 0.84 0.39 -0.57 1.25 0.00 -1.50 -2.31 119.26 117.36 2cql h ALA 68 Ca 0.00 -0.42 -0.09 0.00 0.00 0.00 0.00 54.91 54.41 2cql h ALA 68 Cb 0.17 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 2cql h ALA 68 CO -0.00 0.43 0.01 1.15 0.00 0.00 0.00 179.25 180.84 2cql h THR 69 N 0.41 1.26 -0.30 0.00 2.02 -1.05 -1.94 112.91 113.32 2cql h THR 69 Ca 0.03 -1.11 -0.03 0.00 0.77 0.00 0.00 66.41 66.07 2cql h THR 69 Cb 0.90 0.81 -0.01 0.00 -1.74 0.00 0.00 68.15 68.11 2cql h THR 69 CO 0.08 0.40 0.06 0.58 0.37 0.00 0.00 175.52 177.00 2cql h VAL 70 N 0.91 1.23 -0.45 3.16 2.07 -0.06 -0.95 116.25 122.15 2cql h VAL 70 Ca 0.17 -0.78 -0.04 0.00 0.82 0.00 0.00 66.70 66.87 2cql h VAL 70 Cb 0.52 1.17 -0.02 0.00 -1.52 0.00 0.00 31.29 31.44 2cql h VAL 70 CO 0.03 0.25 0.12 0.03 0.02 0.00 0.00 177.57 178.02 2cql h ARG 71 N 0.31 0.68 0.03 1.57 3.08 -1.31 0.87 114.38 119.61 2cql h ARG 71 Ca 0.09 -0.12 -0.00 0.00 0.07 0.00 0.00 59.98 60.02 2cql h ARG 71 Cb 0.33 -0.11 0.00 0.00 0.08 0.00 0.00 29.97 30.26 2cql h ARG 71 CO 0.00 0.61 -0.01 1.15 -1.07 0.00 0.00 179.97 180.65 2cql h THR 72 N 0.66 1.31 -0.18 2.04 2.02 -1.14 -1.71 112.91 115.91 2cql h THR 72 Ca 0.15 -1.11 -0.01 0.00 0.77 0.00 0.00 66.41 66.21 2cql h THR 72 Cb 0.23 2.05 -0.01 0.00 -1.74 0.00 0.00 68.15 68.68 2cql h THR 72 CO -0.00 0.28 0.07 0.40 0.37 0.00 0.00 175.52 176.63 2cql h ILE 73 N -0.53 1.17 -1.00 3.11 2.04 -1.05 -1.70 117.51 119.54 2cql h ILE 73 Ca -0.00 -0.52 0.04 0.00 1.00 0.00 0.00 64.86 65.38 2cql h ILE 73 Cb 0.49 1.18 -0.06 0.00 -0.74 0.00 0.00 36.82 37.69 2cql h ILE 73 CO 0.01 0.16 0.66 0.00 0.00 0.00 0.00 178.15 178.98 2cql h SER 75 N 1.26 0.92 -0.05 0.00 0.02 -1.10 -1.74 113.55 112.86 2cql h SER 75 Ca 0.40 -0.26 0.00 0.00 -0.84 0.00 0.00 61.79 61.10 2cql h SER 75 Cb 0.02 -0.25 -0.00 0.00 0.14 0.00 0.00 62.40 62.31 2cql h SER 75 CO -0.13 1.00 0.03 0.45 -1.14 0.00 0.00 176.83 177.03 2cql h HIS 76 N 0.85 0.05 -0.06 3.45 -0.00 -0.54 0.33 115.15 119.24 2cql h HIS 76 Ca 0.15 0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.52 2cql h HIS 76 Cb 0.56 -0.02 -0.00 0.00 -0.00 0.00 0.00 27.41 27.95 2cql h HIS 76 CO 0.03 0.03 0.02 0.28 -0.00 0.00 0.00 177.93 178.30 2cql h VAL 77 N 0.06 1.13 -0.88 2.45 2.07 -1.34 -1.61 116.25 118.14 2cql h VAL 77 Ca 0.02 -0.40 -0.01 0.00 0.82 0.00 0.00 66.70 67.13 2cql h VAL 77 Cb -0.00 1.29 -0.04 0.00 -1.52 0.00 0.00 31.29 31.02 2cql h VAL 77 CO -0.01 0.11 0.52 1.56 0.02 0.00 0.00 177.57 179.77 2cql h GLN 78 N -0.06 1.20 -0.55 1.57 1.08 -1.21 -2.16 115.11 114.99 2cql h GLN 78 Ca 0.02 -0.12 -0.04 0.00 -1.45 0.00 0.00 58.65 57.06 2cql h GLN 78 Cb 0.16 -0.25 -0.03 0.00 -0.05 0.00 0.00 27.48 27.32 2cql h GLN 78 CO -0.00 0.85 0.18 -0.97 -0.95 0.00 0.00 178.83 177.94 2cql h ASN 79 N 1.21 0.74 -0.25 1.46 -0.73 -0.18 -2.32 115.58 115.51 2cql h ASN 79 Ca 0.31 -0.11 -0.03 0.00 1.87 0.00 0.00 56.30 58.34 2cql h ASN 79 Cb -0.03 -0.19 -0.01 0.00 0.27 0.00 0.00 38.32 38.36 2cql h ASN 79 CO -0.06 0.70 0.03 0.24 -0.37 0.00 0.00 177.43 177.97 2cql h MET 80 N 0.79 0.41 0.08 6.67 2.86 -0.69 -1.68 114.93 123.38 2cql h MET 80 Ca 0.18 -0.11 0.01 0.00 -2.06 0.00 0.00 59.70 57.72 2cql h MET 80 Cb 0.21 -0.05 -0.02 0.00 0.06 0.00 0.00 31.60 31.81 2cql h MET 80 CO -0.01 0.55 -0.12 0.82 1.06 0.00 0.00 176.91 179.21 2cql h ILE 81 N 0.21 0.72 -0.43 -1.22 2.04 -1.18 0.15 117.51 117.81 2cql h ILE 81 Ca 0.07 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.96 2cql h ILE 81 Cb 0.34 0.72 -0.02 0.00 -0.74 0.00 0.00 36.82 37.12 2cql h ILE 81 CO 0.01 0.00 0.28 0.11 0.00 0.00 0.00 178.15 178.55 2cql h LYS 82 N -0.25 0.48 -0.18 2.37 1.57 -1.41 0.18 116.57 119.33 2cql h LYS 82 Ca 0.02 -0.03 -0.19 0.00 -1.87 0.00 0.00 60.65 58.58 2cql h LYS 82 Cb 0.25 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.46 2cql h LYS 82 CO -0.06 0.32 -0.64 0.78 -0.57 0.00 0.00 179.45 179.28 2cql h GLY 83 N 0.50 0.73 0.84 3.86 0.00 -0.61 0.66 103.07 109.04 2cql h GLY 83 Ca 0.17 -0.92 0.00 0.00 0.00 0.00 0.00 47.33 46.58 2cql h GLY 83 CO -0.04 0.82 -0.20 3.33 0.00 0.00 0.00 176.54 180.46 2cql n VAL 84 N -3.94 0.00 0.15 4.60 0.24 -0.02 -0.45 118.33 118.91 2cql n VAL 84 Ca -0.05 -0.06 0.02 0.00 -2.04 0.00 0.00 64.34 62.21 2cql n VAL 84 Cb 0.67 0.05 -0.03 0.00 -1.47 0.00 0.00 33.84 33.05 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 -1.00 0.00 0.00 3.34 -2.24 0.56 0.32 114.28 115.25 2cql n THR 85 Ca 0.12 -0.29 0.00 0.00 -2.27 0.00 0.00 64.05 61.61 2cql n THR 85 Cb 0.31 0.79 0.00 0.00 -2.10 0.00 0.00 70.33 69.33 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 -1.30 0.65 0.00 3.22 4.77 0.23 -4.89 117.00 119.68 2cql n LEU 86 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 2cql n LEU 86 Cb 0.09 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.18 2cql n LEU 86 CO 0.10 -0.03 0.00 0.61 -1.33 0.00 0.00 177.39 176.74 2cql n GLY 87 N 2.29 4.61 3.54 -0.72 0.00 0.41 -4.99 105.19 110.31 2cql n GLY 87 Ca 0.00 -0.72 -0.62 0.00 0.00 0.00 0.00 46.02 44.68 2cql n GLY 87 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2cql n SER 88 N 0.00 1.33 -3.14 1.61 7.64 -1.12 -4.39 113.62 115.55 2cql n SER 88 Ca 0.00 0.91 -0.14 0.00 1.01 0.00 0.00 58.87 60.65 2cql n SER 88 Cb 0.00 -0.97 -0.05 0.00 -1.01 0.00 0.00 64.21 62.19 2cql n SER 88 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 2cql s GLY 89 N 4.58 -0.17 -0.36 0.23 0.00 -1.26 -5.06 107.32 105.27 2cql s GLY 89 Ca 1.10 -1.17 -0.28 0.00 0.00 0.00 0.00 44.72 44.36 2cql s GLY 89 CO 0.71 2.94 1.70 2.56 0.00 0.00 0.00 173.10 181.01 2cql s PRO 90 N 0.80 3.37 0.53 2.90 0.04 -1.26 -4.97 135.00 136.41 2cql s PRO 90 Ca 0.27 1.28 -0.22 0.00 0.04 0.00 0.00 61.00 62.36 2cql s PRO 90 Cb -0.03 -4.16 -0.06 0.00 0.04 0.00 0.00 34.50 30.29 2cql s PRO 90 CO -0.09 -1.81 1.33 0.43 0.04 0.00 0.00 177.00 176.90 2cql n SER 91 N 9.99 2.60 -4.77 6.66 7.64 -1.26 -5.03 113.62 129.45 2cql n SER 91 Ca 0.21 1.00 -0.30 0.00 1.01 0.00 0.00 58.87 60.78 2cql n SER 91 Cb 0.47 -1.56 -0.07 0.00 -1.01 0.00 0.00 64.21 62.05 2cql n SER 91 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 2cql s SER 92 N -0.84 4.23 0.00 6.43 0.15 -1.26 -5.29 113.70 117.12 2cql s SER 92 Ca 0.70 -1.49 0.00 0.00 0.70 0.00 0.00 55.95 55.86 2cql s SER 92 Cb -0.43 0.31 0.00 0.00 -1.71 0.00 0.00 66.02 64.19 2cql s SER 92 CO 0.51 -0.83 0.00 0.61 1.20 0.00 0.00 173.24 174.72