#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cql n SER -5 N 0.00 -2.04 -4.56 1.61 2.88 -1.26 -4.80 113.62 105.46 2cql n SER -5 Ca 0.00 0.25 -0.50 0.00 -1.33 0.00 0.00 58.87 57.28 2cql n SER -5 Cb 0.00 -1.17 -0.05 0.00 -0.75 0.00 0.00 64.21 62.24 2cql n SER -5 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 2cql n SER -4 N -1.55 1.06 -0.55 -3.46 3.41 -1.26 -4.97 113.62 106.29 2cql n SER -4 Ca 0.06 1.14 0.00 0.00 -0.26 0.00 0.00 58.87 59.81 2cql n SER -4 Cb 0.55 -1.16 0.00 0.00 -0.26 0.00 0.00 64.21 63.34 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 2.01 0.53 3.70 5.00 0.00 -1.26 -5.11 105.19 110.07 2cql n GLY -3 Ca 0.16 -1.33 -0.31 0.00 0.00 0.00 0.00 46.02 44.55 2cql n GLY -3 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cql s SER -2 N -1.08 3.98 0.05 1.61 1.04 -1.26 -5.16 113.70 112.88 2cql s SER -2 Ca 0.00 -1.54 -0.27 0.00 0.48 0.00 0.00 55.95 54.62 2cql s SER -2 Cb 0.00 0.16 0.07 0.00 0.10 0.00 0.00 66.02 66.36 2cql s SER -2 CO 0.00 -0.70 0.65 -0.44 0.98 0.00 0.00 173.24 173.73 2cql s SER -1 N -3.80 -0.60 0.54 7.02 0.01 -1.26 -5.07 113.70 110.54 2cql s SER -1 Ca 0.18 0.34 0.00 0.00 1.31 0.00 0.00 55.95 57.77 2cql s SER -1 Cb 0.05 0.56 0.00 0.00 0.21 0.00 0.00 66.02 66.84 2cql s SER -1 CO 0.09 -0.78 0.00 0.61 0.41 0.00 0.00 173.24 173.57 2cql n GLY 0 N 0.23 -1.49 3.52 3.44 0.00 -1.26 -4.57 105.19 105.06 2cql n GLY 0 Ca -0.18 -1.19 -0.43 0.00 0.00 0.00 0.00 46.02 44.23 2cql n GLY 0 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 2cql s MET 1 N -0.21 3.34 0.20 1.61 1.00 -1.26 -4.93 119.30 119.05 2cql s MET 1 Ca 0.00 -0.25 0.01 0.00 0.00 0.00 0.00 55.69 55.45 2cql s MET 1 Cb 0.00 -4.05 -0.05 0.00 0.00 0.00 0.00 34.83 30.73 2cql s MET 1 CO 0.00 -1.50 0.04 0.15 0.00 0.00 0.00 175.02 173.71 2cql s LYS 2 N 3.99 1.19 -0.49 2.03 -0.14 -1.26 -5.05 119.74 120.01 2cql s LYS 2 Ca 0.31 -1.60 0.03 0.00 -1.36 0.00 0.00 55.97 53.35 2cql s LYS 2 Cb -0.12 -0.20 0.62 0.00 -1.68 0.00 0.00 37.83 36.44 2cql s LYS 2 CO 0.19 -0.20 1.92 0.25 -0.76 0.00 0.00 175.35 176.76 2cql n THR 3 N -0.30 3.27 -1.40 2.17 -2.24 -1.26 -4.21 114.28 110.32 2cql n THR 3 Ca -0.04 -2.18 -0.17 0.00 -2.27 0.00 0.00 64.05 59.39 2cql n THR 3 Cb 0.64 -0.62 -0.11 0.00 -2.10 0.00 0.00 70.33 68.14 2cql n THR 3 CO 0.00 0.00 0.00 -0.38 -0.57 0.00 0.00 175.07 174.12 2cql n ILE 4 N -1.10 0.00 -2.03 2.28 2.08 -1.26 -4.66 119.36 114.68 2cql n ILE 4 Ca 0.60 -0.03 -0.41 0.00 0.56 0.00 0.00 62.75 63.47 2cql n ILE 4 Cb 1.44 -1.88 -0.02 0.00 -0.75 0.00 0.00 39.64 38.42 2cql n ILE 4 CO 0.00 0.00 0.00 -1.48 0.56 0.00 0.00 176.55 175.63 2cql s LEU 5 N 14.23 4.40 -0.18 1.39 2.34 -1.26 -4.24 118.68 135.35 2cql s LEU 5 Ca 0.76 2.75 -0.04 0.00 0.06 0.00 0.00 54.13 57.65 2cql s LEU 5 Cb -0.02 -3.65 0.07 0.00 -0.56 0.00 0.00 46.19 42.04 2cql s LEU 5 CO 0.20 -0.65 0.16 -0.44 -1.06 0.00 0.00 176.35 174.56 2cql s SER 6 N -0.18 1.71 0.26 1.48 0.01 -1.26 -5.05 113.70 110.68 2cql s SER 6 Ca 0.53 -0.33 0.09 0.00 1.31 0.00 0.00 55.95 57.54 2cql s SER 6 Cb -0.42 0.10 -0.05 0.00 0.21 0.00 0.00 66.02 65.87 2cql s SER 6 CO 0.52 -0.33 -0.13 0.54 0.41 0.00 0.00 173.24 174.26 2cql s ASN 7 N 2.24 3.00 0.16 2.44 2.20 -1.26 -4.60 114.94 119.12 2cql s ASN 7 Ca 0.04 -1.09 0.06 0.00 -0.94 0.00 0.00 52.86 50.93 2cql s ASN 7 Cb -0.15 -0.21 -0.04 0.00 -2.00 0.00 0.00 41.25 38.84 2cql s ASN 7 CO -0.10 -0.18 -0.12 -1.58 -2.94 0.00 0.00 177.10 172.18 2cql s GLN 8 N -3.63 1.12 0.11 3.55 2.00 -0.75 -5.03 119.66 117.03 2cql s GLN 8 Ca 0.27 -1.43 0.09 0.00 -2.00 0.00 0.00 55.36 52.30 2cql s GLN 8 Cb -0.00 -0.83 -0.04 0.00 0.80 0.00 0.00 33.01 32.94 2cql s GLN 8 CO 0.11 0.13 -0.21 0.95 -0.50 0.00 0.00 175.29 175.77 2cql s THR 9 N -2.91 2.62 0.07 -0.34 -4.23 -1.26 -0.95 115.64 108.64 2cql s THR 9 Ca 0.16 -1.53 0.07 0.00 -1.18 0.00 0.00 61.69 59.21 2cql s THR 9 Cb -0.00 -2.17 -0.04 0.00 1.34 0.00 0.00 72.50 71.63 2cql s THR 9 CO 0.03 0.14 -0.14 -0.69 -0.54 0.00 0.00 174.62 173.42 2cql s VAL 10 N -1.07 3.09 -0.01 2.29 1.01 0.80 -4.97 120.40 121.54 2cql s VAL 10 Ca 0.16 -1.23 0.02 0.00 0.00 0.00 0.00 61.98 60.93 2cql s VAL 10 Cb -0.10 -2.38 -0.03 0.00 0.00 0.00 0.00 36.38 33.86 2cql s VAL 10 CO 0.08 0.22 -0.04 -0.62 0.00 0.00 0.00 175.10 174.73 2cql s ASP 11 N -1.84 4.81 -0.06 3.32 2.15 -1.26 -2.07 116.67 121.72 2cql s ASP 11 Ca 0.18 -0.07 0.04 0.00 0.43 0.00 0.00 52.55 53.12 2cql s ASP 11 Cb -0.11 -1.19 0.00 0.00 -0.30 0.00 0.00 42.92 41.33 2cql s ASP 11 CO 0.09 0.30 -0.17 -0.63 -0.17 0.00 0.00 175.17 174.58 2cql s ILE 12 N -1.00 1.50 0.86 4.11 1.01 -0.97 -4.98 121.20 121.74 2cql s ILE 12 Ca 0.17 -0.72 -0.14 0.00 0.00 0.00 0.00 60.65 59.95 2cql s ILE 12 Cb -0.11 -1.31 0.21 0.00 0.01 0.00 0.00 42.46 41.26 2cql s ILE 12 CO 0.07 0.43 0.76 -0.81 0.00 0.00 0.00 174.94 175.40 2cql n PRO 13 N 3.40 -2.51 0.01 2.79 -0.04 -1.26 -4.51 135.00 132.88 2cql n PRO 13 Ca -0.20 -1.22 0.11 0.00 -0.04 0.00 0.00 63.50 62.15 2cql n PRO 13 Cb 0.53 -1.14 -0.04 0.00 -0.04 0.00 0.00 33.50 32.80 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 -3.84 0.17 -0.14 0.54 2.13 -1.26 -4.02 120.64 114.22 2cql n GLU 14 Ca 0.11 -0.03 0.11 0.00 0.66 0.00 0.00 57.16 58.01 2cql n GLU 14 Cb 0.41 -1.53 0.27 0.00 0.27 0.00 0.00 31.44 30.87 2cql n GLU 14 CO 0.00 0.00 0.00 0.27 -0.41 0.00 0.00 177.13 176.99 2cql n ASN 15 N -1.73 2.70 -4.12 4.31 6.94 -1.26 -4.88 115.26 117.21 2cql n ASN 15 Ca 0.03 -1.88 -0.22 0.00 -0.02 0.00 0.00 54.58 52.48 2cql n ASN 15 Cb 0.39 -0.19 -0.15 0.00 -2.36 0.00 0.00 39.78 37.48 2cql n ASN 15 CO 0.00 0.00 0.00 -0.69 -1.03 0.00 0.00 177.26 175.54 2cql s VAL 16 N -1.63 1.15 -0.14 3.53 1.01 -1.26 -4.49 120.40 118.57 2cql s VAL 16 Ca 0.36 -0.69 0.02 0.00 0.00 0.00 0.00 61.98 61.67 2cql s VAL 16 Cb 0.20 -0.97 0.01 0.00 0.00 0.00 0.00 36.38 35.62 2cql s VAL 16 CO 0.29 0.27 -0.21 -1.81 0.00 0.00 0.00 175.10 173.64 2cql s ASP 17 N -0.49 3.21 -0.08 3.32 1.01 -0.63 -4.71 116.67 118.30 2cql s ASP 17 Ca 0.05 -0.58 0.05 0.00 0.71 0.00 0.00 52.55 52.78 2cql s ASP 17 Cb -0.06 -1.46 -0.00 0.00 1.01 0.00 0.00 42.92 42.40 2cql s ASP 17 CO -0.00 0.09 -0.23 -0.63 0.21 0.00 0.00 175.17 174.60 2cql s ILE 18 N 0.79 1.95 -0.17 0.77 1.09 -1.26 0.09 121.20 124.45 2cql s ILE 18 Ca -0.07 -0.98 -0.03 0.00 -1.10 0.00 0.00 60.65 58.47 2cql s ILE 18 Cb -0.16 -1.67 -0.02 0.00 -1.06 0.00 0.00 42.46 39.55 2cql s ILE 18 CO -0.01 0.54 -0.06 -0.89 -0.10 0.00 0.00 174.94 174.42 2cql s THR 19 N 0.17 3.56 -0.24 2.92 2.01 0.45 -4.96 115.64 119.56 2cql s THR 19 Ca -0.12 -0.46 -0.08 0.00 0.31 0.00 0.00 61.69 61.34 2cql s THR 19 Cb -0.16 -2.57 -0.03 0.00 0.01 0.00 0.00 72.50 69.75 2cql s THR 19 CO 0.06 0.47 0.08 -0.76 -0.69 0.00 0.00 174.62 173.79 2cql s LEU 20 N 0.75 3.59 -0.34 4.42 1.43 -1.26 -0.99 118.68 126.28 2cql s LEU 20 Ca -0.02 -0.12 0.01 0.00 -1.03 0.00 0.00 54.13 52.96 2cql s LEU 20 Cb -0.15 -1.96 0.11 0.00 0.03 0.00 0.00 46.19 44.22 2cql s LEU 20 CO 0.02 0.00 0.11 -0.54 0.23 0.00 0.00 176.35 176.18 2cql s LYS 21 N 1.39 0.95 4.29 1.70 1.02 -0.77 -5.01 119.74 123.31 2cql s LYS 21 Ca 0.06 -1.38 0.00 0.00 0.02 0.00 0.00 55.97 54.66 2cql s LYS 21 Cb -0.15 -2.28 0.00 0.00 -0.52 0.00 0.00 37.83 34.89 2cql s LYS 21 CO 0.04 -1.01 0.00 0.41 -0.92 0.00 0.00 175.35 173.88 2cql n GLY 22 N 4.52 1.19 0.07 -3.33 0.00 -1.26 -1.85 105.19 104.53 2cql n GLY 22 Ca 0.01 0.27 0.08 0.00 0.00 0.00 0.00 46.02 46.37 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 1.57 -4.74 1.61 1.74 -1.26 -5.00 116.66 110.57 2cql n ARG 23 Ca 0.00 -2.28 -0.33 0.00 -0.77 0.00 0.00 57.85 54.47 2cql n ARG 23 Cb 0.00 -1.35 -0.15 0.00 -1.02 0.00 0.00 32.46 29.94 2cql n ARG 23 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 2cql s THR 24 N -2.37 2.91 -0.30 0.55 2.01 -0.77 -0.87 115.64 116.81 2cql s THR 24 Ca 0.24 -0.71 -0.09 0.00 0.31 0.00 0.00 61.69 61.45 2cql s THR 24 Cb 0.21 -2.22 -0.01 0.00 0.01 0.00 0.00 72.50 70.49 2cql s THR 24 CO 0.02 0.52 0.13 -0.69 -0.69 0.00 0.00 174.62 173.91 2cql s VAL 25 N 0.47 4.48 -0.16 3.82 1.01 -0.06 -1.85 120.40 128.10 2cql s VAL 25 Ca -0.10 -0.39 -0.06 0.00 0.00 0.00 0.00 61.98 61.43 2cql s VAL 25 Cb -0.16 -3.25 -0.03 0.00 0.00 0.00 0.00 36.38 32.94 2cql s VAL 25 CO 0.05 0.12 0.02 -0.63 0.00 0.00 0.00 175.10 174.66 2cql s ILE 26 N 1.60 4.41 -0.09 2.22 1.01 -0.16 -0.93 121.20 129.27 2cql s ILE 26 Ca 0.05 -0.17 0.04 0.00 0.00 0.00 0.00 60.65 60.57 2cql s ILE 26 Cb -0.17 -2.96 -0.01 0.00 0.01 0.00 0.00 42.46 39.34 2cql s ILE 26 CO 0.05 0.49 -0.22 -0.69 0.00 0.00 0.00 174.94 174.57 2cql s VAL 27 N 0.24 2.23 -0.14 2.92 1.01 0.20 -0.41 120.40 126.46 2cql s VAL 27 Ca 0.01 -0.98 0.01 0.00 0.00 0.00 0.00 61.98 61.02 2cql s VAL 27 Cb -0.13 -1.85 0.02 0.00 0.00 0.00 0.00 36.38 34.42 2cql s VAL 27 CO 0.01 0.56 -0.16 -0.75 0.00 0.00 0.00 175.10 174.77 2cql s LYS 28 N 0.12 2.40 0.24 2.72 2.20 0.11 -0.63 119.74 126.91 2cql s LYS 28 Ca -0.11 -0.61 0.06 0.00 -0.36 0.00 0.00 55.97 54.95 2cql s LYS 28 Cb -0.16 -2.13 -0.05 0.00 -1.51 0.00 0.00 37.83 33.98 2cql s LYS 28 CO 0.06 -0.18 -0.06 0.20 -0.36 0.00 0.00 175.35 175.01 2cql s GLY 29 N 1.31 1.63 0.00 5.54 0.00 0.61 -1.61 107.32 114.80 2cql s GLY 29 Ca 0.02 -1.79 0.15 0.00 0.00 0.00 0.00 44.72 43.09 2cql s GLY 29 CO -0.08 -1.76 1.29 -1.55 0.00 0.00 0.00 173.10 171.00 2cql n PRO 30 N -0.47 0.48 0.00 2.90 -0.04 -1.12 -1.79 135.00 134.96 2cql n PRO 30 Ca -0.06 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.41 2cql n PRO 30 Cb 0.63 -1.47 0.00 0.00 -0.04 0.00 0.00 33.50 32.62 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 -0.97 -0.25 0.00 0.54 5.12 0.15 -5.02 116.66 116.23 2cql n ARG 31 Ca 0.11 -0.54 0.00 0.00 -1.93 0.00 0.00 57.85 55.49 2cql n ARG 31 Cb 0.05 -0.99 0.00 0.00 -1.16 0.00 0.00 32.46 30.36 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 0.15 0.95 3.03 -0.13 0.00 -0.74 -4.55 105.19 103.91 2cql n GLY 32 Ca 0.01 -1.47 -0.29 0.00 0.00 0.00 0.00 46.02 44.27 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 -1.78 1.51 -0.03 2.61 2.01 -1.26 -0.28 115.64 118.41 2cql s THR 33 Ca 0.00 -0.62 0.04 0.00 0.31 0.00 0.00 61.69 61.42 2cql s THR 33 Cb 0.00 -1.40 -0.00 0.00 0.01 0.00 0.00 72.50 71.11 2cql s THR 33 CO 0.00 0.45 -0.14 -0.76 -0.69 0.00 0.00 174.62 173.48 2cql s LEU 34 N 1.26 1.88 0.03 4.42 1.43 0.20 -5.01 118.68 122.89 2cql s LEU 34 Ca -0.01 -0.28 -0.04 0.00 -1.03 0.00 0.00 54.13 52.77 2cql s LEU 34 Cb -0.14 -0.80 -0.02 0.00 0.03 0.00 0.00 46.19 45.27 2cql s LEU 34 CO -0.06 0.13 0.06 0.00 0.23 0.00 0.00 176.35 176.70 2cql s ARG 35 N 0.05 0.53 -0.00 1.70 1.70 -1.26 0.62 118.95 122.28 2cql s ARG 35 Ca -0.02 -0.76 0.01 0.00 -0.47 0.00 0.00 55.73 54.49 2cql s ARG 35 Cb -0.10 0.20 0.00 0.00 -0.57 0.00 0.00 34.95 34.48 2cql s ARG 35 CO 0.01 -0.12 -0.02 0.50 -1.08 0.00 0.00 175.30 174.59 2cql s ARG 36 N -2.44 0.18 -0.20 3.89 3.00 -0.10 -4.99 118.95 118.29 2cql s ARG 36 Ca -0.06 -0.06 -0.08 0.00 -1.00 0.00 0.00 55.73 54.53 2cql s ARG 36 Cb -0.02 -0.20 -0.04 0.00 0.00 0.00 0.00 34.95 34.69 2cql s ARG 36 CO -0.04 0.03 0.09 0.34 0.00 0.00 0.00 175.30 175.71 2cql s ASP 37 N 0.07 5.74 -0.38 -2.12 -1.08 -1.26 -0.88 116.67 116.75 2cql s ASP 37 Ca -0.00 0.08 0.06 0.00 -0.52 0.00 0.00 52.55 52.17 2cql s ASP 37 Cb -0.02 -2.00 0.44 0.00 -1.46 0.00 0.00 42.92 39.88 2cql s ASP 37 CO -0.00 0.14 1.14 0.49 0.52 0.00 0.00 175.17 177.45 2cql n PHE 38 N 3.77 3.09 0.41 -5.34 3.72 -0.04 -4.71 117.46 118.35 2cql n PHE 38 Ca -0.16 -2.76 0.12 0.00 -0.05 0.00 0.00 57.45 54.59 2cql n PHE 38 Cb 0.52 -0.19 0.08 0.00 -0.94 0.00 0.00 39.48 38.96 2cql n PHE 38 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 176.76 176.80 2cql n ASN 39 N -0.56 0.73 -0.48 4.37 3.02 -1.26 -3.72 115.26 117.37 2cql n ASN 39 Ca 0.40 0.13 0.06 0.00 -0.03 0.00 0.00 54.58 55.14 2cql n ASN 39 Cb 0.78 0.38 0.20 0.00 -0.61 0.00 0.00 39.78 40.53 2cql n ASN 39 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2cql n HIS 40 N -2.28 0.31 -4.33 3.10 1.44 -1.26 -4.82 115.22 107.37 2cql n HIS 40 Ca 0.02 -0.15 -0.18 0.00 -2.01 0.00 0.00 57.72 55.39 2cql n HIS 40 Cb 0.48 0.00 -0.14 0.00 0.12 0.00 0.00 29.99 30.45 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 -1.69 0.74 -0.43 0.61 1.01 -1.24 -5.12 121.20 115.08 2cql s ILE 41 Ca 0.22 -0.52 -0.18 0.00 0.00 0.00 0.00 60.65 60.16 2cql s ILE 41 Cb 0.11 -0.65 0.03 0.00 0.01 0.00 0.00 42.46 41.96 2cql s ILE 41 CO 0.16 0.12 0.49 0.20 0.00 0.00 0.00 174.94 175.91 2cql s ASN 42 N -0.45 6.22 0.19 3.58 -0.87 -1.26 -5.02 114.94 117.33 2cql s ASN 42 Ca 0.02 -0.66 -0.01 0.00 -1.57 0.00 0.00 52.86 50.64 2cql s ASN 42 Cb -0.05 -2.24 0.01 0.00 -0.02 0.00 0.00 41.25 38.95 2cql s ASN 42 CO -0.00 -0.65 0.27 1.33 -2.57 0.00 0.00 177.10 175.49 2cql n VAL 43 N 5.52 0.00 -4.96 1.60 0.24 -1.26 -4.75 118.33 114.72 2cql n VAL 43 Ca -0.06 -0.97 -0.32 0.00 -2.04 0.00 0.00 64.34 60.94 2cql n VAL 43 Cb 0.47 0.60 -0.15 0.00 -1.47 0.00 0.00 33.84 33.30 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 -2.43 2.93 0.04 7.34 0.41 -0.25 -4.95 118.70 121.79 2cql s GLU 44 Ca 0.16 -0.75 -0.03 0.00 -0.41 0.00 0.00 54.97 53.93 2cql s GLU 44 Cb -0.01 -2.43 -0.02 0.00 -1.78 0.00 0.00 34.13 29.89 2cql s GLU 44 CO 0.11 0.36 0.04 -0.51 -0.49 0.00 0.00 175.26 174.78 2cql s LEU 45 N -0.07 2.07 0.26 1.80 1.43 -1.26 0.95 118.68 123.86 2cql s LEU 45 Ca -0.04 -0.68 -0.16 0.00 -1.03 0.00 0.00 54.13 52.22 2cql s LEU 45 Cb -0.14 0.42 0.01 0.00 0.03 0.00 0.00 46.19 46.50 2cql s LEU 45 CO 0.04 -0.52 0.56 -0.44 0.23 0.00 0.00 176.35 176.23 2cql s SER 46 N -2.31 -0.16 -0.07 2.29 0.01 -0.86 -4.96 113.70 107.64 2cql s SER 46 Ca -0.02 -0.80 0.03 0.00 1.31 0.00 0.00 55.95 56.47 2cql s SER 46 Cb 0.01 0.64 -0.02 0.00 0.21 0.00 0.00 66.02 66.85 2cql s SER 46 CO -0.06 -1.21 -0.16 -0.22 0.41 0.00 0.00 173.24 172.00 2cql s LEU 47 N -2.98 2.58 -0.09 2.44 0.20 -1.26 -1.89 118.68 117.68 2cql s LEU 47 Ca 0.18 -0.30 0.04 0.00 0.69 0.00 0.00 54.13 54.73 2cql s LEU 47 Cb -0.03 -1.53 0.00 0.00 -0.43 0.00 0.00 46.19 44.21 2cql s LEU 47 CO 0.08 0.27 -0.21 -0.76 -0.29 0.00 0.00 176.35 175.44 2cql s LEU 48 N -0.30 1.97 -0.34 -0.68 1.43 -0.63 -4.92 118.68 115.21 2cql s LEU 48 Ca 0.02 -0.48 0.16 0.00 -1.03 0.00 0.00 54.13 52.80 2cql s LEU 48 Cb -0.13 -1.24 0.43 0.00 0.03 0.00 0.00 46.19 45.28 2cql s LEU 48 CO 0.03 0.13 0.89 0.61 0.23 0.00 0.00 176.35 178.23 2cql n GLY 49 N 3.55 2.14 0.17 -3.19 0.00 -1.26 -1.64 105.19 104.96 2cql n GLY 49 Ca -0.20 -1.40 -0.11 0.00 0.00 0.00 0.00 46.02 44.31 2cql n GLY 49 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 2cql h LYS 50 N 2.99 -0.32 0.00 1.61 3.64 -1.96 -3.43 116.57 119.10 2cql h LYS 50 Ca -0.04 0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.36 2cql h LYS 50 Cb 1.12 0.07 0.00 0.00 -0.41 0.00 0.00 32.23 33.01 2cql h LYS 50 CO 0.49 0.05 -0.83 1.63 -2.27 0.00 0.00 179.45 178.52 2cql n LYS 51 N -5.02 0.00 -4.26 1.90 5.02 -1.26 -5.12 118.16 109.42 2cql n LYS 51 Ca -0.08 0.00 -0.17 0.00 -2.02 0.00 0.00 58.31 56.04 2cql n LYS 51 Cb 0.26 -0.70 -0.09 0.00 -0.02 0.00 0.00 35.03 34.48 2cql n LYS 51 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 2cql s LYS 52 N -1.90 1.55 -0.16 1.97 -0.14 -1.26 -5.10 119.74 114.70 2cql s LYS 52 Ca 0.00 -1.88 -0.29 0.00 -1.36 0.00 0.00 55.97 52.44 2cql s LYS 52 Cb 0.00 0.27 -0.07 0.00 -1.68 0.00 0.00 37.83 36.35 2cql s LYS 52 CO 0.00 -0.54 2.15 1.63 -0.76 0.00 0.00 175.35 177.83 2cql n LYS 53 N -0.50 2.11 -4.56 1.68 5.02 -1.26 -4.44 118.16 116.21 2cql n LYS 53 Ca 0.05 0.64 -0.21 0.00 -2.02 0.00 0.00 58.31 56.77 2cql n LYS 53 Cb 0.64 -3.11 -0.15 0.00 -0.02 0.00 0.00 35.03 32.39 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 5.83 1.03 -0.13 1.97 1.81 -0.65 -2.28 118.95 126.53 2cql s ARG 54 Ca 0.99 -0.47 -0.01 0.00 -1.72 0.00 0.00 55.73 54.51 2cql s ARG 54 Cb -0.41 -1.00 -0.02 0.00 -0.45 0.00 0.00 34.95 33.07 2cql s ARG 54 CO 0.39 0.27 -0.10 -1.17 -0.68 0.00 0.00 175.30 174.01 2cql s LEU 55 N -0.35 2.91 -0.27 2.53 2.96 -0.88 -1.60 118.68 123.98 2cql s LEU 55 Ca 0.05 -0.24 -0.10 0.00 -0.22 0.00 0.00 54.13 53.62 2cql s LEU 55 Cb -0.05 -1.66 -0.04 0.00 0.50 0.00 0.00 46.19 44.93 2cql s LEU 55 CO -0.00 0.19 0.15 -0.60 -1.32 0.00 0.00 176.35 174.77 2cql s ARG 56 N 0.20 3.89 -0.24 1.98 3.52 -0.79 -0.14 118.95 127.37 2cql s ARG 56 Ca -0.06 -0.36 -0.07 0.00 -0.13 0.00 0.00 55.73 55.12 2cql s ARG 56 Cb -0.15 -3.55 -0.03 0.00 -1.56 0.00 0.00 34.95 29.66 2cql s ARG 56 CO 0.04 -0.15 0.05 0.08 -0.81 0.00 0.00 175.30 174.51 2cql s VAL 57 N 1.63 4.20 0.14 7.11 1.01 -0.13 -2.04 120.40 132.32 2cql s VAL 57 Ca 0.07 -0.21 0.06 0.00 0.00 0.00 0.00 61.98 61.89 2cql s VAL 57 Cb -0.15 -2.95 -0.04 0.00 0.00 0.00 0.00 36.38 33.24 2cql s VAL 57 CO 0.08 0.37 -0.14 -1.81 0.00 0.00 0.00 175.10 173.60 2cql s ASP 58 N 1.44 2.04 0.24 3.32 1.01 0.27 -1.80 116.67 123.19 2cql s ASP 58 Ca 0.05 -0.86 -0.11 0.00 0.71 0.00 0.00 52.55 52.34 2cql s ASP 58 Cb -0.15 -0.07 -0.01 0.00 1.01 0.00 0.00 42.92 43.70 2cql s ASP 58 CO 0.03 -0.17 0.43 -0.54 0.21 0.00 0.00 175.17 175.12 2cql s LYS 59 N -2.94 1.52 -0.04 8.23 1.02 -1.26 -1.09 119.74 125.19 2cql s LYS 59 Ca 0.12 -1.33 -0.40 0.00 0.02 0.00 0.00 55.97 54.38 2cql s LYS 59 Cb -0.03 0.44 -0.20 0.00 -0.52 0.00 0.00 37.83 37.52 2cql s LYS 59 CO 0.03 -0.62 1.09 0.91 -0.92 0.00 0.00 175.35 175.84 2cql n TRP 60 N -0.37 0.71 -3.15 3.18 7.02 -1.26 -4.80 117.44 118.77 2cql n TRP 60 Ca -0.01 1.04 -0.45 0.00 -1.02 0.00 0.00 57.50 57.06 2cql n TRP 60 Cb 0.62 -2.05 -0.04 0.00 -2.42 0.00 0.00 31.31 27.42 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 0.23 3.15 0.00 -5.99 0.51 -1.26 -4.70 118.94 110.88 2cql s TRP 61 Ca 0.90 -1.19 0.00 0.00 -2.12 0.00 0.00 56.10 53.69 2cql s TRP 61 Cb -1.26 -3.99 0.00 0.00 -0.81 0.00 0.00 33.47 27.41 2cql s TRP 61 CO 0.58 -1.24 0.00 0.41 -0.51 0.00 0.00 176.95 176.18 2cql n GLY 62 N 5.12 0.11 3.52 0.98 0.00 -1.26 -4.57 105.19 109.08 2cql n GLY 62 Ca -0.03 0.48 -0.30 0.00 0.00 0.00 0.00 46.02 46.17 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 0.60 -0.04 1.61 -0.87 -1.26 -4.12 114.94 112.87 2cql s ASN 63 Ca 0.00 0.81 0.02 0.00 -1.57 0.00 0.00 52.86 52.13 2cql s ASN 63 Cb 0.00 -1.18 0.13 0.00 -0.02 0.00 0.00 41.25 40.18 2cql s ASN 63 CO 0.00 -4.34 0.73 0.54 -2.57 0.00 0.00 177.10 171.47 2cql n ARG 64 N -4.93 1.61 0.07 -0.60 1.74 -1.26 -3.86 116.66 109.42 2cql n ARG 64 Ca 0.11 -0.51 -0.13 0.00 -0.77 0.00 0.00 57.85 56.55 2cql n ARG 64 Cb 0.59 -1.60 -0.04 0.00 -1.02 0.00 0.00 32.46 30.39 2cql n ARG 64 CO 0.00 0.00 0.00 -0.22 -1.52 0.00 0.00 177.63 175.89 2cql h LYS 65 N 0.62 0.40 -0.26 5.56 3.64 -1.95 -3.15 116.57 121.44 2cql h LYS 65 Ca 0.01 -0.42 0.07 0.00 -1.27 0.00 0.00 60.65 59.04 2cql h LYS 65 Cb 0.78 0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 32.71 2cql h LYS 65 CO 0.09 1.09 0.22 1.05 -2.27 0.00 0.00 179.45 179.62 2cql h GLU 66 N 0.23 0.00 -0.04 1.90 4.11 -1.84 -1.91 114.58 117.03 2cql h GLU 66 Ca -0.07 0.00 0.01 0.00 0.07 0.00 0.00 59.36 59.37 2cql h GLU 66 Cb 1.55 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.79 2cql h GLU 66 CO 0.16 0.00 -0.02 1.25 0.07 0.00 0.00 179.01 180.47 2cql h LEU 67 N 0.00 -0.06 -0.36 3.06 6.46 -1.84 0.40 115.31 122.97 2cql h LEU 67 Ca 0.12 0.02 -0.09 0.00 -0.12 0.00 0.00 57.88 57.80 2cql h LEU 67 Cb 0.55 0.04 -0.01 0.00 -0.73 0.00 0.00 40.66 40.51 2cql h LEU 67 CO -0.00 -0.03 -0.14 0.00 -0.62 0.00 0.00 178.44 177.65 2cql h ALA 68 N 1.02 0.50 -0.70 1.25 0.00 -1.53 -2.28 119.26 117.53 2cql h ALA 68 Ca 0.02 -0.33 -0.05 0.00 0.00 0.00 0.00 54.91 54.55 2cql h ALA 68 Cb 0.05 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 2cql h ALA 68 CO -0.05 0.40 0.23 1.15 0.00 0.00 0.00 179.25 180.98 2cql h THR 69 N 0.52 1.25 -0.44 0.00 2.02 -1.25 -2.13 112.91 112.88 2cql h THR 69 Ca 0.08 -0.84 -0.06 0.00 0.77 0.00 0.00 66.41 66.36 2cql h THR 69 Cb 0.67 0.46 -0.02 0.00 -1.74 0.00 0.00 68.15 67.53 2cql h THR 69 CO 0.05 0.33 0.03 0.58 0.37 0.00 0.00 175.52 176.87 2cql h VAL 70 N 1.03 1.26 -0.84 3.16 2.07 -0.11 -1.72 116.25 121.09 2cql h VAL 70 Ca 0.23 -0.98 -0.02 0.00 0.82 0.00 0.00 66.70 66.75 2cql h VAL 70 Cb 0.26 1.03 -0.04 0.00 -1.52 0.00 0.00 31.29 31.03 2cql h VAL 70 CO -0.01 0.34 0.44 0.03 0.02 0.00 0.00 177.57 178.39 2cql h ARG 71 N 0.60 1.19 0.07 1.57 3.08 -1.19 0.27 114.38 119.98 2cql h ARG 71 Ca 0.13 -0.15 -0.00 0.00 0.07 0.00 0.00 59.98 60.02 2cql h ARG 71 Cb 0.45 -0.23 0.00 0.00 0.08 0.00 0.00 29.97 30.27 2cql h ARG 71 CO 0.02 0.88 -0.03 1.15 -1.07 0.00 0.00 179.97 180.92 2cql h THR 72 N 1.19 1.14 -0.19 2.04 2.02 -1.22 -0.82 112.91 117.07 2cql h THR 72 Ca 0.29 -0.76 -0.02 0.00 0.77 0.00 0.00 66.41 66.70 2cql h THR 72 Cb 0.06 1.63 -0.01 0.00 -1.74 0.00 0.00 68.15 68.09 2cql h THR 72 CO -0.04 0.19 0.05 0.40 0.37 0.00 0.00 175.52 176.48 2cql h ILE 73 N -0.44 1.20 -0.89 3.11 2.04 -1.18 -1.97 117.51 119.39 2cql h ILE 73 Ca -0.01 -0.63 0.03 0.00 1.00 0.00 0.00 64.86 65.25 2cql h ILE 73 Cb 0.38 1.26 -0.05 0.00 -0.74 0.00 0.00 36.82 37.67 2cql h ILE 73 CO 0.02 0.20 0.57 0.00 0.00 0.00 0.00 178.15 178.93 2cql h SER 75 N 1.11 0.89 -0.15 0.00 0.87 -0.98 -1.47 113.55 113.82 2cql h SER 75 Ca 0.35 -0.18 -0.00 0.00 -1.23 0.00 0.00 61.79 60.73 2cql h SER 75 Cb 0.00 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 61.72 2cql h SER 75 CO -0.12 0.87 0.09 0.45 -0.53 0.00 0.00 176.83 177.59 2cql h HIS 76 N 0.90 0.21 -0.05 2.24 -0.00 -0.60 0.24 115.15 118.08 2cql h HIS 76 Ca 0.19 -0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.55 2cql h HIS 76 Cb 0.34 -0.07 -0.00 0.00 -0.00 0.00 0.00 27.41 27.69 2cql h HIS 76 CO 0.02 0.19 0.02 0.28 -0.00 0.00 0.00 177.93 178.44 2cql h VAL 77 N 0.16 1.15 -0.79 2.45 2.07 -1.26 -1.39 116.25 118.64 2cql h VAL 77 Ca 0.05 -0.45 -0.01 0.00 0.82 0.00 0.00 66.70 67.12 2cql h VAL 77 Cb 0.05 1.36 -0.04 0.00 -1.52 0.00 0.00 31.29 31.15 2cql h VAL 77 CO -0.01 0.12 0.46 1.56 0.02 0.00 0.00 177.57 179.73 2cql h GLN 78 N -0.10 1.08 -0.58 1.57 1.08 -1.19 -2.23 115.11 114.74 2cql h GLN 78 Ca 0.02 -0.11 -0.04 0.00 -1.45 0.00 0.00 58.65 57.07 2cql h GLN 78 Cb 0.18 -0.22 -0.03 0.00 -0.05 0.00 0.00 27.48 27.37 2cql h GLN 78 CO -0.00 0.77 0.20 -0.97 -0.95 0.00 0.00 178.83 177.88 2cql h ASN 79 N 1.08 0.79 -0.24 1.46 -0.73 -0.40 -1.97 115.58 115.57 2cql h ASN 79 Ca 0.28 -0.12 -0.02 0.00 1.87 0.00 0.00 56.30 58.32 2cql h ASN 79 Cb -0.02 -0.21 -0.01 0.00 0.27 0.00 0.00 38.32 38.35 2cql h ASN 79 CO -0.05 0.74 0.08 0.24 -0.37 0.00 0.00 177.43 178.07 2cql h MET 80 N 0.85 0.37 0.20 6.67 2.86 -0.69 -0.92 114.93 124.28 2cql h MET 80 Ca 0.20 -0.08 -0.01 0.00 -2.06 0.00 0.00 59.70 57.75 2cql h MET 80 Cb 0.21 -0.06 0.00 0.00 0.06 0.00 0.00 31.60 31.82 2cql h MET 80 CO -0.01 0.44 -0.10 0.82 1.06 0.00 0.00 176.91 179.12 2cql h ILE 81 N 0.23 0.81 -0.47 -1.22 2.04 -1.19 -0.74 117.51 116.97 2cql h ILE 81 Ca 0.08 -0.06 0.04 0.00 1.00 0.00 0.00 64.86 65.92 2cql h ILE 81 Cb 0.22 0.85 -0.03 0.00 -0.74 0.00 0.00 36.82 37.12 2cql h ILE 81 CO -0.00 0.01 0.32 0.11 0.00 0.00 0.00 178.15 178.59 2cql h LYS 82 N -0.30 0.48 -0.22 2.37 1.57 -1.34 0.11 116.57 119.24 2cql h LYS 82 Ca -0.03 -0.03 -0.18 0.00 -1.87 0.00 0.00 60.65 58.54 2cql h LYS 82 Cb 0.23 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.43 2cql h LYS 82 CO 0.05 0.32 -0.58 0.78 -0.57 0.00 0.00 179.45 179.45 2cql h GLY 83 N 0.50 0.77 1.45 3.86 0.00 -0.73 0.92 103.07 109.83 2cql h GLY 83 Ca 0.19 -0.93 0.00 0.00 0.00 0.00 0.00 47.33 46.60 2cql h GLY 83 CO -0.05 0.83 -0.19 3.33 0.00 0.00 0.00 176.54 180.46 2cql n VAL 84 N -3.97 0.00 0.13 4.60 0.24 -0.32 0.64 118.33 119.65 2cql n VAL 84 Ca -0.04 -0.01 0.04 0.00 -2.04 0.00 0.00 64.34 62.28 2cql n VAL 84 Cb 0.63 -0.17 -0.05 0.00 -1.47 0.00 0.00 33.84 32.78 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 -1.39 0.00 -1.83 3.34 -2.24 0.31 0.31 114.28 112.78 2cql n THR 85 Ca 0.08 -0.23 -0.04 0.00 -2.27 0.00 0.00 64.05 61.59 2cql n THR 85 Cb 0.32 0.60 0.13 0.00 -2.10 0.00 0.00 70.33 69.28 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 -1.52 3.24 -2.82 3.22 4.77 0.32 -4.92 117.00 119.29 2cql n LEU 86 Ca -0.00 -4.01 -0.02 0.00 -0.03 0.00 0.00 56.01 51.95 2cql n LEU 86 Cb 0.16 -0.40 -0.01 0.00 -2.33 0.00 0.00 43.42 40.83 2cql n LEU 86 CO 0.15 1.55 -0.49 0.61 -1.33 0.00 0.00 177.39 177.88 2cql n GLY 87 N -0.87 -3.28 3.59 -0.72 0.00 -1.11 -4.88 105.19 97.92 2cql n GLY 87 Ca 0.25 0.70 0.01 0.00 0.00 0.00 0.00 46.02 46.98 2cql n GLY 87 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2cql s SER 88 N -1.07 -0.26 0.00 1.61 0.15 0.21 -4.96 113.70 109.38 2cql s SER 88 Ca -0.08 0.41 0.00 0.00 0.70 0.00 0.00 55.95 56.98 2cql s SER 88 Cb 0.01 1.14 0.00 0.00 -1.71 0.00 0.00 66.02 65.46 2cql s SER 88 CO 0.55 -0.06 0.00 0.61 1.20 0.00 0.00 173.24 175.54 2cql n GLY 89 N 3.56 0.82 3.61 9.45 0.00 -1.26 -3.98 105.19 117.39 2cql n GLY 89 Ca -0.16 -1.92 -0.30 0.00 0.00 0.00 0.00 46.02 43.64 2cql n GLY 89 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2cql s PRO 90 N -1.06 -0.92 -0.27 1.61 0.04 -1.26 -5.03 135.00 128.12 2cql s PRO 90 Ca 0.00 0.05 -0.08 0.00 0.04 0.00 0.00 61.00 61.00 2cql s PRO 90 Cb 0.00 -1.62 -0.02 0.00 0.04 0.00 0.00 34.50 32.90 2cql s PRO 90 CO 0.00 -3.53 0.11 -1.54 0.04 0.00 0.00 177.00 172.08 2cql s SER 91 N -3.80 5.36 -0.12 6.66 1.04 -1.26 -5.00 113.70 116.57 2cql s SER 91 Ca 0.70 -0.31 -0.17 0.00 0.48 0.00 0.00 55.95 56.65 2cql s SER 91 Cb -0.12 -1.97 0.04 0.00 0.10 0.00 0.00 66.02 64.08 2cql s SER 91 CO 0.56 -0.09 0.43 -0.44 0.98 0.00 0.00 173.24 174.68 2cql s SER 92 N 1.62 -0.41 0.00 7.02 0.01 -1.26 -5.23 113.70 115.45 2cql s SER 92 Ca 0.06 0.68 0.00 0.00 1.31 0.00 0.00 55.95 58.00 2cql s SER 92 Cb -0.16 0.73 0.00 0.00 0.21 0.00 0.00 66.02 66.80 2cql s SER 92 CO 0.05 -0.26 0.00 0.61 0.41 0.00 0.00 173.24 174.05