#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 5.62 0.27 1.61 0.01 -1.26 -5.08 113.70 114.87 2cql s SER -5 Ca 0.00 -0.09 0.02 0.00 1.31 0.00 0.00 55.95 57.18 2cql s SER -5 Cb 0.00 -2.03 -0.05 0.00 0.21 0.00 0.00 66.02 64.15 2cql s SER -5 CO 0.00 -0.04 0.08 -0.94 0.41 0.00 0.00 173.24 172.75 2cql s SER -4 N 1.67 1.50 -0.33 2.44 1.04 -1.26 -5.13 113.70 113.63 2cql s SER -4 Ca 0.07 -1.36 -0.13 0.00 0.48 0.00 0.00 55.95 55.00 2cql s SER -4 Cb -0.16 0.09 -0.02 0.00 0.10 0.00 0.00 66.02 66.04 2cql s SER -4 CO 0.07 -0.68 0.28 -0.83 0.98 0.00 0.00 173.24 173.06 2cql s GLY -3 N -3.35 1.94 1.04 7.32 0.00 -1.26 -5.07 107.32 107.94 2cql s GLY -3 Ca 0.36 -1.28 -0.17 0.00 0.00 0.00 0.00 44.72 43.64 2cql s GLY -3 CO 0.13 0.84 -0.03 -1.14 0.00 0.00 0.00 173.10 172.90 2cql n SER -2 N 5.19 -2.61 -4.41 1.64 3.41 -1.26 -4.93 113.62 110.65 2cql n SER -2 Ca -0.12 0.09 -0.28 0.00 -0.26 0.00 0.00 58.87 58.30 2cql n SER -2 Cb 0.50 -1.00 0.27 0.00 -0.26 0.00 0.00 64.21 63.71 2cql n SER -2 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 2cql n SER -1 N -0.71 -2.04 0.00 4.04 3.41 -1.26 -5.01 113.62 112.05 2cql n SER -1 Ca 0.03 -0.25 0.00 0.00 -0.26 0.00 0.00 58.87 58.39 2cql n SER -1 Cb 0.59 -1.22 0.00 0.00 -0.26 0.00 0.00 64.21 63.32 2cql n SER -1 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2cql n GLY 0 N 1.16 2.13 3.34 5.00 0.00 -1.26 -5.08 105.19 110.47 2cql n GLY 0 Ca 0.02 -0.09 -0.46 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.01 3.72 0.99 1.61 1.00 -1.26 -4.95 119.30 120.40 2cql s MET 1 Ca 0.00 -2.56 -0.12 0.00 0.00 0.00 0.00 55.69 53.01 2cql s MET 1 Cb 0.00 -4.49 0.18 0.00 0.00 0.00 0.00 34.83 30.52 2cql s MET 1 CO 0.00 -1.32 1.08 0.15 0.00 0.00 0.00 175.02 174.93 2cql s LYS 2 N 0.08 0.50 0.03 2.03 -0.14 -1.26 -4.99 119.74 116.00 2cql s LYS 2 Ca 0.21 0.74 -0.01 0.00 -1.36 0.00 0.00 55.97 55.56 2cql s LYS 2 Cb -0.10 -1.73 -0.01 0.00 -1.68 0.00 0.00 37.83 34.32 2cql s LYS 2 CO -0.09 -2.74 -0.02 0.25 -0.76 0.00 0.00 175.35 171.99 2cql n THR 3 N -4.22 0.64 -1.33 2.17 -2.24 -1.26 -3.82 114.28 104.23 2cql n THR 3 Ca 0.06 0.18 -0.49 0.00 -2.27 0.00 0.00 64.05 61.53 2cql n THR 3 Cb 0.56 -1.57 -0.05 0.00 -2.10 0.00 0.00 70.33 67.16 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 -3.30 0.91 -3.86 2.28 5.41 -1.26 -4.15 119.36 115.39 2cql n ILE 4 Ca -0.02 -0.23 -0.05 0.00 1.00 0.00 0.00 62.75 63.45 2cql n ILE 4 Cb 0.29 0.00 0.02 0.00 -0.71 0.00 0.00 39.64 39.24 2cql n ILE 4 CO 0.00 0.00 0.00 -1.48 0.00 0.00 0.00 176.55 175.07 2cql s LEU 5 N 1.36 0.01 0.06 1.39 -0.00 -1.26 -4.83 118.68 115.41 2cql s LEU 5 Ca 0.71 -0.85 0.09 0.00 -0.00 0.00 0.00 54.13 54.08 2cql s LEU 5 Cb -1.01 2.37 -0.03 0.00 -0.00 0.00 0.00 46.19 47.52 2cql s LEU 5 CO 0.52 -1.25 -0.25 -0.44 -0.00 0.00 0.00 176.35 174.92 2cql s SER 6 N -3.29 3.04 0.12 1.48 0.01 -1.26 -5.14 113.70 108.66 2cql s SER 6 Ca 0.20 -0.61 0.02 0.00 1.31 0.00 0.00 55.95 56.87 2cql s SER 6 Cb -0.04 -0.25 -0.04 0.00 0.21 0.00 0.00 66.02 65.90 2cql s SER 6 CO 0.08 0.22 0.21 0.54 0.41 0.00 0.00 173.24 174.70 2cql s ASN 7 N -1.39 6.09 0.02 2.44 4.22 -1.26 -4.94 114.94 120.12 2cql s ASN 7 Ca 0.11 0.12 0.02 0.00 -2.14 0.00 0.00 52.86 50.97 2cql s ASN 7 Cb -0.10 -1.78 -0.04 0.00 1.28 0.00 0.00 41.25 40.61 2cql s ASN 7 CO 0.03 0.10 0.00 -1.10 -2.04 0.00 0.00 177.10 174.09 2cql s GLN 8 N -2.93 2.74 0.08 3.55 -0.21 -0.85 -5.01 119.66 117.03 2cql s GLN 8 Ca 0.33 -0.66 0.09 0.00 0.02 0.00 0.00 55.36 55.14 2cql s GLN 8 Cb -0.11 -2.64 -0.03 0.00 1.00 0.00 0.00 33.01 31.22 2cql s GLN 8 CO 0.27 0.61 -0.23 0.95 -2.12 0.00 0.00 175.29 174.76 2cql s THR 9 N -1.14 1.91 0.09 -0.19 -4.23 -1.26 -0.27 115.64 110.55 2cql s THR 9 Ca 0.21 -1.44 0.09 0.00 -1.18 0.00 0.00 61.69 59.36 2cql s THR 9 Cb -0.12 -1.68 -0.04 0.00 1.34 0.00 0.00 72.50 72.01 2cql s THR 9 CO 0.12 0.16 -0.19 -0.69 -0.54 0.00 0.00 174.62 173.48 2cql s VAL 10 N -0.94 2.73 -0.10 2.29 1.01 0.15 -4.96 120.40 120.58 2cql s VAL 10 Ca 0.10 -1.42 -0.01 0.00 0.00 0.00 0.00 61.98 60.65 2cql s VAL 10 Cb -0.10 -2.20 -0.03 0.00 0.00 0.00 0.00 36.38 34.05 2cql s VAL 10 CO 0.03 0.19 -0.06 -0.62 0.00 0.00 0.00 175.10 174.65 2cql s ASP 11 N -1.84 4.68 -0.07 3.32 -1.08 -1.26 -1.97 116.67 118.44 2cql s ASP 11 Ca 0.16 -0.07 0.05 0.00 -0.52 0.00 0.00 52.55 52.17 2cql s ASP 11 Cb -0.10 -1.41 -0.01 0.00 -1.46 0.00 0.00 42.92 39.94 2cql s ASP 11 CO 0.08 0.29 -0.23 -0.63 0.52 0.00 0.00 175.17 175.19 2cql s ILE 12 N -0.36 2.18 0.00 4.11 1.01 -0.74 -5.00 121.20 122.39 2cql s ILE 12 Ca 0.05 -1.01 0.00 0.00 0.00 0.00 0.00 60.65 59.70 2cql s ILE 12 Cb -0.12 -1.81 0.00 0.00 0.01 0.00 0.00 42.46 40.54 2cql s ILE 12 CO 0.02 0.56 0.00 -0.81 0.00 0.00 0.00 174.94 174.72 2cql n PRO 13 N 3.13 -1.01 -0.01 2.79 -0.04 -1.26 -4.29 135.00 134.31 2cql n PRO 13 Ca -0.18 0.00 0.09 0.00 -0.04 0.00 0.00 63.50 63.37 2cql n PRO 13 Cb 0.52 0.00 -0.14 0.00 -0.04 0.00 0.00 33.50 33.85 2cql n PRO 13 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 2cql n GLU 14 N -1.50 0.57 -0.06 0.54 0.28 -1.26 -4.26 120.64 114.95 2cql n GLU 14 Ca 0.00 -0.16 0.09 0.00 -0.16 0.00 0.00 57.16 56.93 2cql n GLU 14 Cb 0.00 -1.42 0.37 0.00 1.43 0.00 0.00 31.44 31.82 2cql n GLU 14 CO 0.00 0.00 0.00 0.27 -0.16 0.00 0.00 177.13 177.24 2cql n ASN 15 N -2.09 0.98 -4.13 -1.84 6.94 -1.26 -4.82 115.26 109.04 2cql n ASN 15 Ca -0.03 -1.67 -0.19 0.00 -0.02 0.00 0.00 54.58 52.67 2cql n ASN 15 Cb 0.46 -0.08 -0.13 0.00 -2.36 0.00 0.00 39.78 37.67 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 -1.85 1.03 -0.11 3.53 1.01 -1.26 -4.48 120.40 118.26 2cql s VAL 16 Ca 0.27 -1.03 0.02 0.00 0.00 0.00 0.00 61.98 61.23 2cql s VAL 16 Cb 0.14 -0.95 0.01 0.00 0.00 0.00 0.00 36.38 35.58 2cql s VAL 16 CO 0.21 -0.07 -0.16 -1.81 0.00 0.00 0.00 175.10 173.26 2cql s ASP 17 N -1.25 2.56 -0.08 3.32 1.11 -0.59 -4.78 116.67 116.96 2cql s ASP 17 Ca -0.00 -0.46 0.05 0.00 0.18 0.00 0.00 52.55 52.32 2cql s ASP 17 Cb -0.08 -1.15 -0.00 0.00 1.07 0.00 0.00 42.92 42.75 2cql s ASP 17 CO 0.01 0.02 -0.23 -0.63 1.18 0.00 0.00 175.17 175.53 2cql s ILE 18 N 0.97 1.95 -0.18 0.77 1.09 -1.26 0.60 121.20 125.14 2cql s ILE 18 Ca -0.06 -0.98 -0.03 0.00 -1.10 0.00 0.00 60.65 58.47 2cql s ILE 18 Cb -0.15 -1.67 -0.02 0.00 -1.06 0.00 0.00 42.46 39.56 2cql s ILE 18 CO -0.02 0.54 -0.05 -0.89 -0.10 0.00 0.00 174.94 174.42 2cql s THR 19 N 0.13 3.54 -0.27 2.92 2.01 0.61 -4.96 115.64 119.62 2cql s THR 19 Ca -0.11 -0.46 -0.09 0.00 0.31 0.00 0.00 61.69 61.33 2cql s THR 19 Cb -0.16 -2.57 -0.04 0.00 0.01 0.00 0.00 72.50 69.75 2cql s THR 19 CO 0.06 0.46 0.14 -0.76 -0.69 0.00 0.00 174.62 173.83 2cql s LEU 20 N 0.85 3.76 -0.34 4.42 1.43 -1.26 -1.19 118.68 126.35 2cql s LEU 20 Ca -0.01 -0.10 0.01 0.00 -1.03 0.00 0.00 54.13 53.00 2cql s LEU 20 Cb -0.15 -2.03 0.11 0.00 0.03 0.00 0.00 46.19 44.15 2cql s LEU 20 CO 0.01 -0.04 0.12 -0.54 0.23 0.00 0.00 176.35 176.13 2cql s LYS 21 N 1.69 0.98 5.89 1.70 1.02 -0.74 -5.02 119.74 125.25 2cql s LYS 21 Ca 0.07 -1.42 0.00 0.00 0.02 0.00 0.00 55.97 54.64 2cql s LYS 21 Cb -0.16 -2.31 0.00 0.00 -0.52 0.00 0.00 37.83 34.85 2cql s LYS 21 CO 0.08 -1.01 0.00 0.41 -0.92 0.00 0.00 175.35 173.90 2cql n GLY 22 N 4.47 1.36 0.92 -3.33 0.00 -1.26 -1.51 105.19 105.84 2cql n GLY 22 Ca 0.01 0.24 0.07 0.00 0.00 0.00 0.00 46.02 46.34 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 2.74 -5.02 1.61 5.12 -1.26 -4.96 116.66 114.89 2cql n ARG 23 Ca 0.00 -2.88 -0.32 0.00 -1.93 0.00 0.00 57.85 52.72 2cql n ARG 23 Cb 0.00 -1.84 -0.17 0.00 -1.16 0.00 0.00 32.46 29.30 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 -2.89 2.20 -0.26 0.55 2.01 -0.57 0.08 115.64 116.76 2cql s THR 24 Ca 0.42 -0.96 -0.07 0.00 0.31 0.00 0.00 61.69 61.39 2cql s THR 24 Cb 0.35 -1.86 -0.02 0.00 0.01 0.00 0.00 72.50 70.98 2cql s THR 24 CO 0.08 0.55 0.08 -0.69 -0.69 0.00 0.00 174.62 173.95 2cql s VAL 25 N 0.47 4.28 -0.14 3.82 1.01 -0.04 -1.80 120.40 128.00 2cql s VAL 25 Ca -0.15 -0.27 -0.03 0.00 0.00 0.00 0.00 61.98 61.53 2cql s VAL 25 Cb -0.17 -3.05 -0.03 0.00 0.00 0.00 0.00 36.38 33.13 2cql s VAL 25 CO 0.06 0.28 -0.05 -0.63 0.00 0.00 0.00 175.10 174.76 2cql s ILE 26 N 1.60 3.82 -0.09 2.22 1.01 -0.33 -0.83 121.20 128.59 2cql s ILE 26 Ca 0.06 -0.39 0.04 0.00 0.00 0.00 0.00 60.65 60.36 2cql s ILE 26 Cb -0.16 -2.65 -0.00 0.00 0.01 0.00 0.00 42.46 39.66 2cql s ILE 26 CO 0.04 0.51 -0.23 -0.69 0.00 0.00 0.00 174.94 174.57 2cql s VAL 27 N 0.22 1.95 -0.10 2.92 1.01 0.18 -0.28 120.40 126.30 2cql s VAL 27 Ca -0.03 -0.96 0.04 0.00 0.00 0.00 0.00 61.98 61.03 2cql s VAL 27 Cb -0.14 -1.69 0.00 0.00 0.00 0.00 0.00 36.38 34.56 2cql s VAL 27 CO 0.03 0.54 -0.24 -0.75 0.00 0.00 0.00 175.10 174.68 2cql s LYS 28 N 0.30 3.03 0.17 2.72 2.20 0.20 -0.54 119.74 127.81 2cql s LYS 28 Ca -0.16 -0.87 0.02 0.00 -0.36 0.00 0.00 55.97 54.60 2cql s LYS 28 Cb -0.17 -2.30 -0.05 0.00 -1.51 0.00 0.00 37.83 33.81 2cql s LYS 28 CO 0.08 0.16 -0.00 0.20 -0.36 0.00 0.00 175.35 175.42 2cql s GLY 29 N 0.39 1.18 0.00 5.54 0.00 0.69 -1.55 107.32 113.57 2cql s GLY 29 Ca -0.18 -1.57 0.13 0.00 0.00 0.00 0.00 44.72 43.10 2cql s GLY 29 CO 0.08 -1.52 1.19 -1.55 0.00 0.00 0.00 173.10 171.30 2cql n PRO 30 N -0.22 0.49 0.00 2.90 -0.04 -0.92 -1.85 135.00 135.35 2cql n PRO 30 Ca -0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.39 2cql n PRO 30 Cb 0.63 -1.41 -0.00 0.00 -0.04 0.00 0.00 33.50 32.67 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 -0.91 4.68 0.00 0.54 5.12 0.26 -5.00 116.66 121.35 2cql n ARG 31 Ca 0.10 -0.15 0.00 0.00 -1.93 0.00 0.00 57.85 55.87 2cql n ARG 31 Cb 0.04 -0.66 0.00 0.00 -1.16 0.00 0.00 32.46 30.68 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 0.74 0.02 3.05 -0.13 0.00 -0.77 -4.86 105.19 103.24 2cql n GLY 32 Ca 0.00 -1.36 -0.28 0.00 0.00 0.00 0.00 46.02 44.37 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 -1.89 1.47 -0.03 2.61 2.01 -1.26 -0.22 115.64 118.33 2cql s THR 33 Ca 0.00 -0.62 0.04 0.00 0.31 0.00 0.00 61.69 61.41 2cql s THR 33 Cb 0.00 -1.36 -0.00 0.00 0.01 0.00 0.00 72.50 71.15 2cql s THR 33 CO 0.00 0.44 -0.13 -0.76 -0.69 0.00 0.00 174.62 173.47 2cql s LEU 34 N 1.04 1.90 0.04 4.42 1.43 0.30 -5.01 118.68 122.80 2cql s LEU 34 Ca -0.06 -0.27 -0.04 0.00 -1.03 0.00 0.00 54.13 52.73 2cql s LEU 34 Cb -0.15 -0.76 -0.02 0.00 0.03 0.00 0.00 46.19 45.30 2cql s LEU 34 CO -0.02 0.13 0.06 0.00 0.23 0.00 0.00 176.35 176.75 2cql s ARG 35 N -0.01 0.59 -0.05 1.70 1.70 -1.26 0.49 118.95 122.12 2cql s ARG 35 Ca -0.01 -0.87 -0.04 0.00 -0.47 0.00 0.00 55.73 54.35 2cql s ARG 35 Cb -0.09 0.23 0.02 0.00 -0.57 0.00 0.00 34.95 34.53 2cql s ARG 35 CO 0.01 -0.14 0.12 0.50 -1.08 0.00 0.00 175.30 174.70 2cql s ARG 36 N -2.92 0.12 -0.23 3.89 3.00 -0.01 -5.00 118.95 117.80 2cql s ARG 36 Ca -0.02 0.19 -0.10 0.00 -1.00 0.00 0.00 55.73 54.80 2cql s ARG 36 Cb 0.01 0.03 -0.05 0.00 0.00 0.00 0.00 34.95 34.94 2cql s ARG 36 CO -0.06 -0.04 0.13 0.34 0.00 0.00 0.00 175.30 175.67 2cql s ASP 37 N 0.23 5.88 -0.22 -2.12 2.15 -1.26 -0.86 116.67 120.47 2cql s ASP 37 Ca -0.01 0.05 0.11 0.00 0.43 0.00 0.00 52.55 53.12 2cql s ASP 37 Cb -0.02 -2.06 0.42 0.00 -0.30 0.00 0.00 42.92 40.96 2cql s ASP 37 CO -0.01 0.06 1.22 0.49 -0.17 0.00 0.00 175.17 176.76 2cql n PHE 38 N 4.30 0.22 0.24 -5.34 3.01 0.11 -4.80 117.46 115.21 2cql n PHE 38 Ca -0.15 -1.56 -0.11 0.00 1.01 0.00 0.00 57.45 56.64 2cql n PHE 38 Cb 0.52 -0.26 -0.05 0.00 -0.01 0.00 0.00 39.48 39.68 2cql n PHE 38 CO 0.00 0.00 0.00 -0.97 1.01 0.00 0.00 176.76 176.80 2cql h ASN 39 N 1.09 -0.57 -1.60 4.37 -0.73 -1.91 -3.14 115.58 113.10 2cql h ASN 39 Ca 0.03 0.00 0.48 0.00 1.87 0.00 0.00 56.30 58.68 2cql h ASN 39 Cb 1.05 0.15 -0.08 0.00 0.27 0.00 0.00 38.32 39.71 2cql h ASN 39 CO 0.06 -0.15 1.14 0.00 -0.37 0.00 0.00 177.43 178.11 2cql n HIS 40 N -5.22 0.10 -3.29 0.67 1.44 -1.26 -4.09 115.22 103.57 2cql n HIS 40 Ca -0.09 0.10 -0.38 0.00 -2.01 0.00 0.00 57.72 55.34 2cql n HIS 40 Cb 0.27 -0.52 -0.06 0.00 0.12 0.00 0.00 29.99 29.80 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 -4.64 5.03 -1.07 0.61 1.01 -1.19 -5.02 121.20 115.93 2cql s ILE 41 Ca -0.05 1.08 -0.16 0.00 0.00 0.00 0.00 60.65 61.52 2cql s ILE 41 Cb 0.23 -3.86 0.16 0.00 0.01 0.00 0.00 42.46 39.01 2cql s ILE 41 CO 0.75 0.41 1.27 0.20 0.00 0.00 0.00 174.94 177.57 2cql s ASN 42 N -0.06 6.87 0.33 3.58 -0.87 -1.26 -4.97 114.94 118.56 2cql s ASN 42 Ca 0.28 -2.58 0.00 0.00 -1.57 0.00 0.00 52.86 49.00 2cql s ASN 42 Cb -0.17 -2.39 -0.00 0.00 -0.02 0.00 0.00 41.25 38.67 2cql s ASN 42 CO 0.14 -0.87 0.02 1.33 -2.57 0.00 0.00 177.10 175.15 2cql n VAL 43 N 4.93 0.00 -4.99 1.60 0.24 -1.26 -4.51 118.33 114.35 2cql n VAL 43 Ca 0.30 -1.59 -0.32 0.00 -2.04 0.00 0.00 64.34 60.68 2cql n VAL 43 Cb 0.46 0.36 -0.15 0.00 -1.47 0.00 0.00 33.84 33.04 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 -3.19 3.04 -0.02 7.34 0.41 0.60 -4.92 118.70 121.96 2cql s GLU 44 Ca 0.02 -0.77 -0.02 0.00 -0.41 0.00 0.00 54.97 53.79 2cql s GLU 44 Cb 0.00 -2.43 0.00 0.00 -1.78 0.00 0.00 34.13 29.92 2cql s GLU 44 CO 0.02 0.29 0.06 -0.51 -0.49 0.00 0.00 175.26 174.63 2cql s LEU 45 N 0.11 1.77 0.16 1.80 1.43 -1.26 -0.80 118.68 121.90 2cql s LEU 45 Ca -0.09 0.07 -0.01 0.00 -1.03 0.00 0.00 54.13 53.07 2cql s LEU 45 Cb -0.15 0.24 -0.04 0.00 0.03 0.00 0.00 46.19 46.27 2cql s LEU 45 CO 0.05 -0.06 0.08 -0.44 0.23 0.00 0.00 176.35 176.21 2cql s SER 46 N -0.16 0.39 -0.06 2.29 0.01 -0.89 -5.02 113.70 110.26 2cql s SER 46 Ca -0.02 -1.27 0.00 0.00 1.31 0.00 0.00 55.95 55.97 2cql s SER 46 Cb -0.02 0.30 -0.03 0.00 0.21 0.00 0.00 66.02 66.48 2cql s SER 46 CO 0.00 -0.75 -0.04 -0.22 0.41 0.00 0.00 173.24 172.64 2cql s LEU 47 N -3.11 3.32 0.04 2.44 0.20 -1.26 -1.39 118.68 118.92 2cql s LEU 47 Ca 0.29 0.02 0.02 0.00 0.69 0.00 0.00 54.13 55.16 2cql s LEU 47 Cb 0.07 -1.77 -0.02 0.00 -0.43 0.00 0.00 46.19 44.05 2cql s LEU 47 CO 0.06 0.35 -0.08 -0.76 -0.29 0.00 0.00 176.35 175.63 2cql s LEU 48 N -0.95 2.22 -0.35 -0.68 1.43 -0.61 -4.90 118.68 114.85 2cql s LEU 48 Ca 0.14 -0.49 0.03 0.00 -1.03 0.00 0.00 54.13 52.78 2cql s LEU 48 Cb -0.11 -0.21 0.16 0.00 0.03 0.00 0.00 46.19 46.06 2cql s LEU 48 CO 0.03 -0.15 0.39 -0.83 0.23 0.00 0.00 176.35 176.02 2cql s GLY 49 N -1.37 -0.24 -0.12 -3.19 0.00 -1.26 0.08 107.32 101.22 2cql s GLY 49 Ca -0.08 -0.58 0.19 0.00 0.00 0.00 0.00 44.72 44.25 2cql s GLY 49 CO 0.00 2.85 0.24 0.58 0.00 0.00 0.00 173.10 176.77 2cql n LYS 50 N 4.61 0.76 0.05 2.90 -0.00 -1.26 -4.89 118.16 120.33 2cql n LYS 50 Ca 0.07 -0.09 0.00 0.00 -0.00 0.00 0.00 58.31 58.29 2cql n LYS 50 Cb 0.47 -1.49 0.00 0.00 -0.00 0.00 0.00 35.03 34.01 2cql n LYS 50 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 2cql n LYS 51 N -2.50 0.00 0.03 -1.58 3.00 -1.26 -5.07 118.16 110.78 2cql n LYS 51 Ca -0.19 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.12 2cql n LYS 51 Cb 0.87 -0.07 0.00 0.00 0.00 0.00 0.00 35.03 35.83 2cql n LYS 51 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 2cql n LYS 52 N -2.96 0.00 -3.64 1.64 4.76 -1.26 -5.11 118.16 111.59 2cql n LYS 52 Ca 0.00 0.00 -0.05 0.00 -2.87 0.00 0.00 58.31 55.39 2cql n LYS 52 Cb 0.00 -0.17 -0.06 0.00 -1.84 0.00 0.00 35.03 32.96 2cql n LYS 52 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 2cql s LYS 53 N -1.43 0.66 0.07 1.97 1.02 -1.26 -4.91 119.74 115.86 2cql s LYS 53 Ca 0.00 1.31 0.05 0.00 0.02 0.00 0.00 55.97 57.35 2cql s LYS 53 Cb 0.00 0.40 -0.03 0.00 -0.52 0.00 0.00 37.83 37.68 2cql s LYS 53 CO 0.00 -0.17 -0.15 1.03 -0.92 0.00 0.00 175.35 175.14 2cql s ARG 54 N 2.08 0.85 -0.10 1.68 0.52 0.11 -1.79 118.95 122.30 2cql s ARG 54 Ca -0.09 -0.98 0.04 0.00 -0.52 0.00 0.00 55.73 54.18 2cql s ARG 54 Cb -0.07 -0.89 0.00 0.00 0.52 0.00 0.00 34.95 34.50 2cql s ARG 54 CO -0.20 0.20 -0.23 -1.17 0.02 0.00 0.00 175.30 173.92 2cql s LEU 55 N -1.76 2.07 -0.30 2.53 2.96 -0.83 -1.57 118.68 121.78 2cql s LEU 55 Ca -0.01 -0.55 -0.12 0.00 -0.22 0.00 0.00 54.13 53.22 2cql s LEU 55 Cb -0.10 -1.39 -0.04 0.00 0.50 0.00 0.00 46.19 45.17 2cql s LEU 55 CO 0.02 0.15 0.25 -0.60 -1.32 0.00 0.00 176.35 174.85 2cql s ARG 56 N 0.40 3.82 -0.26 1.98 3.52 -0.49 0.32 118.95 128.25 2cql s ARG 56 Ca -0.18 -0.35 -0.08 0.00 -0.13 0.00 0.00 55.73 55.00 2cql s ARG 56 Cb -0.18 -3.71 -0.02 0.00 -1.56 0.00 0.00 34.95 29.49 2cql s ARG 56 CO 0.08 -0.29 0.08 0.08 -0.81 0.00 0.00 175.30 174.44 2cql s VAL 57 N 1.82 4.31 -0.03 7.11 1.01 0.62 -2.09 120.40 133.16 2cql s VAL 57 Ca 0.08 -0.25 0.02 0.00 0.00 0.00 0.00 61.98 61.83 2cql s VAL 57 Cb -0.16 -3.06 0.01 0.00 0.00 0.00 0.00 36.38 33.17 2cql s VAL 57 CO 0.11 0.28 -0.06 -1.81 0.00 0.00 0.00 175.10 173.62 2cql s ASP 58 N 1.60 0.97 0.10 3.32 1.11 0.02 -2.01 116.67 121.78 2cql s ASP 58 Ca 0.06 -0.14 0.03 0.00 0.18 0.00 0.00 52.55 52.67 2cql s ASP 58 Cb -0.16 -0.33 -0.04 0.00 1.07 0.00 0.00 42.92 43.46 2cql s ASP 58 CO 0.04 0.01 0.14 -0.54 1.18 0.00 0.00 175.17 176.00 2cql s LYS 59 N 0.45 3.05 -0.99 8.23 -0.14 -1.26 -0.29 119.74 128.79 2cql s LYS 59 Ca -0.06 -0.67 -0.30 0.00 -1.36 0.00 0.00 55.97 53.58 2cql s LYS 59 Cb -0.10 -2.80 -0.22 0.00 -1.68 0.00 0.00 37.83 33.03 2cql s LYS 59 CO 0.00 0.55 2.67 -2.67 -0.76 0.00 0.00 175.35 175.14 2cql n TRP 60 N 0.14 0.56 -1.37 3.18 4.27 -1.26 -4.75 117.44 118.21 2cql n TRP 60 Ca -0.08 0.35 -0.46 0.00 -3.89 0.00 0.00 57.50 53.43 2cql n TRP 60 Cb 0.52 -2.30 -0.02 0.00 -1.36 0.00 0.00 31.31 28.16 2cql n TRP 60 CO 0.00 0.00 0.00 0.91 -2.29 0.00 0.00 177.69 176.31 2cql n TRP 61 N 10.42 -0.93 0.00 -2.67 8.01 -1.26 -4.74 117.44 126.27 2cql n TRP 61 Ca 0.65 0.87 0.00 0.00 -1.31 0.00 0.00 57.50 57.71 2cql n TRP 61 Cb 0.05 -1.90 0.00 0.00 -2.01 0.00 0.00 31.31 27.45 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 2.09 -0.52 2.50 6.99 0.00 -1.25 -4.95 105.19 110.04 2cql n GLY 62 Ca 0.16 0.10 -0.22 0.00 0.00 0.00 0.00 46.02 46.06 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 -2.08 -0.99 1.61 2.85 -1.26 -4.48 115.26 110.91 2cql n ASN 63 Ca 0.00 -0.93 -0.01 0.00 -0.11 0.00 0.00 54.58 53.53 2cql n ASN 63 Cb 0.00 -0.73 0.06 0.00 1.24 0.00 0.00 39.78 40.35 2cql n ASN 63 CO 0.00 0.00 0.00 0.54 -2.11 0.00 0.00 177.26 175.69 2cql n ARG 64 N -4.06 1.52 0.07 1.20 5.12 -1.26 -3.88 116.66 115.38 2cql n ARG 64 Ca 0.11 -0.60 -0.06 0.00 -1.93 0.00 0.00 57.85 55.37 2cql n ARG 64 Cb 0.43 -1.45 -0.08 0.00 -1.16 0.00 0.00 32.46 30.19 2cql n ARG 64 CO 0.00 0.00 0.00 -0.22 -1.93 0.00 0.00 177.63 175.48 2cql h LYS 65 N 0.51 0.00 -0.13 5.56 3.64 -1.97 -3.21 116.57 120.97 2cql h LYS 65 Ca 0.06 0.00 0.04 0.00 -1.27 0.00 0.00 60.65 59.48 2cql h LYS 65 Cb 1.06 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.88 2cql h LYS 65 CO 0.15 0.93 0.19 1.05 -2.27 0.00 0.00 179.45 179.51 2cql h GLU 66 N 0.00 0.00 0.01 1.90 -0.00 -1.91 -1.75 114.58 112.83 2cql h GLU 66 Ca -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 59.36 59.35 2cql h GLU 66 Cb 1.68 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 30.43 2cql h GLU 66 CO 0.12 0.00 -0.00 -0.07 -0.00 0.00 0.00 179.01 179.06 2cql h LEU 67 N 0.00 -0.01 -0.31 3.06 3.38 -1.87 0.37 115.31 119.94 2cql h LEU 67 Ca 0.06 -0.09 -0.18 0.00 0.09 0.00 0.00 57.88 57.75 2cql h LEU 67 Cb 0.45 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.20 2cql h LEU 67 CO -0.00 0.09 -0.52 0.00 0.09 0.00 0.00 178.44 178.09 2cql h ALA 68 N 0.89 0.48 -0.54 1.53 0.00 -1.54 -2.18 119.26 117.89 2cql h ALA 68 Ca -0.00 -0.51 -0.07 0.00 0.00 0.00 0.00 54.91 54.34 2cql h ALA 68 Cb 0.10 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 2cql h ALA 68 CO 0.00 0.68 0.08 1.15 0.00 0.00 0.00 179.25 181.16 2cql h THR 69 N 0.70 1.26 -0.56 0.00 2.02 -1.33 -2.22 112.91 112.77 2cql h THR 69 Ca 0.02 -0.98 -0.10 0.00 0.77 0.00 0.00 66.41 66.12 2cql h THR 69 Cb 1.13 0.84 -0.02 0.00 -1.74 0.00 0.00 68.15 68.36 2cql h THR 69 CO 0.12 0.35 -0.05 0.58 0.37 0.00 0.00 175.52 176.89 2cql h VAL 70 N 0.79 1.27 -0.71 3.16 2.07 -0.25 -1.35 116.25 121.23 2cql h VAL 70 Ca 0.16 -1.19 -0.01 0.00 0.82 0.00 0.00 66.70 66.48 2cql h VAL 70 Cb 0.43 0.91 -0.03 0.00 -1.52 0.00 0.00 31.29 31.07 2cql h VAL 70 CO 0.01 0.43 0.40 0.03 0.02 0.00 0.00 177.57 178.46 2cql h ARG 71 N 0.90 0.98 -0.01 1.57 3.08 -1.25 0.22 114.38 119.86 2cql h ARG 71 Ca 0.15 -0.10 -0.00 0.00 0.07 0.00 0.00 59.98 60.09 2cql h ARG 71 Cb 0.61 -0.20 -0.00 0.00 0.08 0.00 0.00 29.97 30.46 2cql h ARG 71 CO 0.04 0.72 -0.01 1.15 -1.07 0.00 0.00 179.97 180.80 2cql h THR 72 N 0.97 1.34 -0.19 2.04 2.02 -1.28 -1.74 112.91 116.07 2cql h THR 72 Ca 0.25 -1.02 -0.00 0.00 0.77 0.00 0.00 66.41 66.41 2cql h THR 72 Cb 0.01 2.02 -0.01 0.00 -1.74 0.00 0.00 68.15 68.43 2cql h THR 72 CO -0.04 0.27 0.11 0.40 0.37 0.00 0.00 175.52 176.63 2cql h ILE 73 N -0.41 1.09 -0.73 3.11 2.04 -1.14 -1.48 117.51 120.00 2cql h ILE 73 Ca 0.00 -0.21 0.02 0.00 1.00 0.00 0.00 64.86 65.67 2cql h ILE 73 Cb 0.44 0.88 -0.04 0.00 -0.74 0.00 0.00 36.82 37.36 2cql h ILE 73 CO 0.00 0.08 0.48 0.00 0.00 0.00 0.00 178.15 178.71 2cql h SER 75 N 0.95 1.01 -0.21 0.00 0.87 -0.90 -1.69 113.55 113.58 2cql h SER 75 Ca 0.27 -0.34 -0.00 0.00 -1.23 0.00 0.00 61.79 60.49 2cql h SER 75 Cb -0.05 -0.27 -0.01 0.00 -0.44 0.00 0.00 62.40 61.62 2cql h SER 75 CO -0.07 1.12 0.11 0.45 -0.53 0.00 0.00 176.83 177.92 2cql h HIS 76 N 0.89 0.29 -0.11 2.24 -0.00 -0.60 0.17 115.15 118.04 2cql h HIS 76 Ca 0.14 -0.01 -0.01 0.00 -0.00 0.00 0.00 60.37 60.49 2cql h HIS 76 Cb 0.68 -0.09 -0.01 0.00 -0.00 0.00 0.00 27.41 28.00 2cql h HIS 76 CO 0.05 0.27 0.05 0.28 -0.00 0.00 0.00 177.93 178.57 2cql h VAL 77 N 0.23 1.15 -0.68 2.45 2.07 -1.35 -0.75 116.25 119.36 2cql h VAL 77 Ca 0.07 -0.44 -0.01 0.00 0.82 0.00 0.00 66.70 67.14 2cql h VAL 77 Cb 0.08 1.22 -0.03 0.00 -1.52 0.00 0.00 31.29 31.04 2cql h VAL 77 CO -0.01 0.13 0.37 1.56 0.02 0.00 0.00 177.57 179.64 2cql h GLN 78 N 0.03 0.95 -0.48 1.57 1.08 -1.22 -2.22 115.11 114.83 2cql h GLN 78 Ca 0.04 -0.11 -0.05 0.00 -1.45 0.00 0.00 58.65 57.07 2cql h GLN 78 Cb 0.17 -0.18 -0.02 0.00 -0.05 0.00 0.00 27.48 27.39 2cql h GLN 78 CO -0.00 0.71 0.07 -0.97 -0.95 0.00 0.00 178.83 177.69 2cql h ASN 79 N 0.93 0.70 -0.33 1.46 -1.24 -0.51 -2.42 115.58 114.16 2cql h ASN 79 Ca 0.24 -0.13 -0.02 0.00 0.71 0.00 0.00 56.30 57.09 2cql h ASN 79 Cb 0.05 -0.18 -0.01 0.00 0.73 0.00 0.00 38.32 38.90 2cql h ASN 79 CO -0.04 0.72 0.12 0.24 -1.29 0.00 0.00 177.43 177.18 2cql h MET 80 N 0.71 0.50 0.11 6.67 2.86 -0.65 -0.94 114.93 124.19 2cql h MET 80 Ca 0.15 -0.10 -0.00 0.00 -2.06 0.00 0.00 59.70 57.69 2cql h MET 80 Cb 0.33 -0.08 0.00 0.00 0.06 0.00 0.00 31.60 31.92 2cql h MET 80 CO 0.01 0.52 -0.06 0.82 1.06 0.00 0.00 176.91 179.25 2cql h ILE 81 N 0.37 0.88 -0.39 -1.22 2.04 -1.19 -1.13 117.51 116.87 2cql h ILE 81 Ca 0.11 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.97 2cql h ILE 81 Cb 0.22 0.88 -0.02 0.00 -0.74 0.00 0.00 36.82 37.16 2cql h ILE 81 CO -0.01 0.00 0.24 0.11 0.00 0.00 0.00 178.15 178.50 2cql h LYS 82 N -0.16 0.52 -0.08 2.37 1.57 -1.39 0.11 116.57 119.52 2cql h LYS 82 Ca -0.01 -0.04 -0.13 0.00 -1.87 0.00 0.00 60.65 58.60 2cql h LYS 82 Cb 0.13 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.31 2cql h LYS 82 CO 0.02 0.36 -0.53 0.78 -0.57 0.00 0.00 179.45 179.52 2cql h GLY 83 N 0.56 0.24 0.92 3.86 0.00 -0.67 0.84 103.07 108.83 2cql h GLY 83 Ca 0.14 -0.27 0.00 0.00 0.00 0.00 0.00 47.33 47.21 2cql h GLY 83 CO -0.03 0.24 -0.53 3.33 0.00 0.00 0.00 176.54 179.55 2cql n VAL 84 N -3.93 0.00 0.15 4.60 0.24 -0.47 -1.77 118.33 117.15 2cql n VAL 84 Ca -0.02 -0.00 0.05 0.00 -2.04 0.00 0.00 64.34 62.33 2cql n VAL 84 Cb 0.56 0.30 -0.07 0.00 -1.47 0.00 0.00 33.84 33.17 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 -1.49 0.00 0.05 3.34 -2.24 0.31 0.92 114.28 115.16 2cql n THR 85 Ca 0.05 -0.24 0.00 0.00 -2.27 0.00 0.00 64.05 61.59 2cql n THR 85 Cb 0.33 0.55 0.00 0.00 -2.10 0.00 0.00 70.33 69.11 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 -1.60 0.49 0.00 3.22 4.77 0.29 -4.87 117.00 119.29 2cql n LEU 86 Ca -0.00 0.14 0.00 0.00 -0.03 0.00 0.00 56.01 56.12 2cql n LEU 86 Cb 0.21 -0.09 0.00 0.00 -2.33 0.00 0.00 43.42 41.21 2cql n LEU 86 CO 0.19 -0.52 0.00 0.61 -1.33 0.00 0.00 177.39 176.34 2cql n GLY 87 N 2.86 2.79 3.26 -0.72 0.00 -0.73 -5.00 105.19 107.65 2cql n GLY 87 Ca 0.00 0.11 -0.09 0.00 0.00 0.00 0.00 46.02 46.04 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 0.00 -0.31 0.04 1.61 0.15 -0.75 -4.63 113.70 109.81 2cql s SER 88 Ca 0.00 0.95 0.00 0.00 0.70 0.00 0.00 55.95 57.60 2cql s SER 88 Cb 0.00 1.13 -0.00 0.00 -1.71 0.00 0.00 66.02 65.44 2cql s SER 88 CO 0.00 -0.22 0.05 0.61 1.20 0.00 0.00 173.24 174.88 2cql n GLY 89 N 5.02 3.28 3.73 9.45 0.00 -1.26 -4.92 105.19 120.49 2cql n GLY 89 Ca -0.13 -1.49 -0.30 0.00 0.00 0.00 0.00 46.02 44.10 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 -2.12 1.41 -0.05 1.61 0.04 -1.26 -5.08 135.00 129.56 2cql s PRO 90 Ca 0.04 0.87 -0.29 0.00 0.04 0.00 0.00 61.00 61.66 2cql s PRO 90 Cb -0.00 -1.82 0.11 0.00 0.04 0.00 0.00 34.50 32.82 2cql s PRO 90 CO 0.03 -2.15 0.89 -1.54 0.04 0.00 0.00 177.00 174.27 2cql s SER 91 N -3.42 -0.40 -0.27 6.66 1.04 -1.26 -5.11 113.70 110.94 2cql s SER 91 Ca 0.63 0.17 -0.37 0.00 0.48 0.00 0.00 55.95 56.86 2cql s SER 91 Cb -0.18 0.38 -0.13 0.00 0.10 0.00 0.00 66.02 66.19 2cql s SER 91 CO 0.57 -0.55 1.95 -1.54 0.98 0.00 0.00 173.24 174.64 2cql n SER 92 N 0.11 2.52 0.00 7.02 3.41 -1.26 -5.36 113.62 120.05 2cql n SER 92 Ca -0.10 0.80 0.00 0.00 -0.26 0.00 0.00 58.87 59.31 2cql n SER 92 Cb 0.60 -1.23 0.00 0.00 -0.26 0.00 0.00 64.21 63.32 2cql n SER 92 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49