#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 -0.24 -0.07 1.61 1.04 -1.26 -5.08 113.70 109.71 2cql s SER -5 Ca 0.00 -0.07 -0.02 0.00 0.48 0.00 0.00 55.95 56.34 2cql s SER -5 Cb 0.00 0.41 -0.04 0.00 0.10 0.00 0.00 66.02 66.50 2cql s SER -5 CO 0.00 -0.67 -0.07 -0.24 0.98 0.00 0.00 173.24 173.24 2cql n SER -4 N 0.46 1.86 -3.62 7.02 2.88 -1.26 -5.12 113.62 115.85 2cql n SER -4 Ca -0.18 0.03 -0.04 0.00 -1.33 0.00 0.00 58.87 57.35 2cql n SER -4 Cb 0.60 -0.16 -0.02 0.00 -0.75 0.00 0.00 64.21 63.88 2cql n SER -4 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 2cql s GLY -3 N -4.90 -0.22 0.14 0.46 0.00 -1.26 -5.19 107.32 96.35 2cql s GLY -3 Ca -0.09 1.87 -0.25 0.00 0.00 0.00 0.00 44.72 46.25 2cql s GLY -3 CO 0.13 0.65 0.76 -0.45 0.00 0.00 0.00 173.10 174.19 2cql s SER -2 N -1.96 -0.40 -0.02 1.64 0.15 -1.26 -5.19 113.70 106.67 2cql s SER -2 Ca 0.10 -0.17 -0.30 0.00 0.70 0.00 0.00 55.95 56.28 2cql s SER -2 Cb -0.01 0.55 0.07 0.00 -1.71 0.00 0.00 66.02 64.92 2cql s SER -2 CO -0.04 -0.93 0.67 -0.94 1.20 0.00 0.00 173.24 173.20 2cql s SER -1 N -2.74 -0.65 -0.60 5.45 1.04 -1.26 -5.12 113.70 109.83 2cql s SER -1 Ca 0.06 0.61 -0.23 0.00 0.48 0.00 0.00 55.95 56.87 2cql s SER -1 Cb -0.02 0.55 0.06 0.00 0.10 0.00 0.00 66.02 66.71 2cql s SER -1 CO -0.06 -0.66 0.91 -0.83 0.98 0.00 0.00 173.24 173.58 2cql s GLY 0 N -1.42 1.44 -0.41 7.32 0.00 -1.26 -4.92 107.32 108.08 2cql s GLY 0 Ca -0.09 -1.60 -0.03 0.00 0.00 0.00 0.00 44.72 42.99 2cql s GLY 0 CO 0.07 1.97 2.65 1.15 0.00 0.00 0.00 173.10 178.94 2cql n MET 1 N 7.39 2.26 -4.01 2.90 0.00 -1.26 -4.88 117.12 119.53 2cql n MET 1 Ca -0.02 -2.13 -0.10 0.00 0.00 0.00 0.00 57.70 55.46 2cql n MET 1 Cb 0.46 -2.03 -0.05 0.00 0.00 0.00 0.00 33.22 31.60 2cql n MET 1 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 175.97 176.12 2cql s LYS 2 N -1.62 1.59 -0.00 3.17 1.02 -1.26 -5.07 119.74 117.57 2cql s LYS 2 Ca 0.54 -1.32 -0.06 0.00 0.02 0.00 0.00 55.97 55.15 2cql s LYS 2 Cb 0.35 0.47 -0.29 0.00 -0.52 0.00 0.00 37.83 37.84 2cql s LYS 2 CO -0.17 -0.66 0.83 1.79 -0.92 0.00 0.00 175.35 176.23 2cql h THR 3 N 2.25 1.12 -3.01 2.17 1.35 -1.89 -3.45 112.91 111.44 2cql h THR 3 Ca -0.27 -2.73 -0.58 0.00 -0.55 0.00 0.00 66.41 62.28 2cql h THR 3 Cb 1.25 2.78 0.17 0.00 -1.73 0.00 0.00 68.15 70.62 2cql h THR 3 CO 0.36 0.83 -0.30 0.00 -0.25 0.00 0.00 175.52 176.16 2cql n ILE 4 N -3.50 2.45 -3.75 6.82 3.06 -1.26 -4.84 119.36 118.34 2cql n ILE 4 Ca -0.18 -0.50 -0.01 0.00 -2.50 0.00 0.00 62.75 59.56 2cql n ILE 4 Cb 1.05 -0.76 0.01 0.00 0.54 0.00 0.00 39.64 40.49 2cql n ILE 4 CO 0.00 0.00 0.00 0.00 -2.50 0.00 0.00 176.55 174.05 2cql n LEU 5 N 0.36 0.00 -5.01 9.51 -0.00 -1.26 -5.05 117.00 115.55 2cql n LEU 5 Ca 0.12 -0.60 -0.18 0.00 -0.00 0.00 0.00 56.01 55.35 2cql n LEU 5 Cb 0.47 1.31 0.03 0.00 -0.00 0.00 0.00 43.42 45.22 2cql n LEU 5 CO 0.51 -0.20 0.24 -0.44 -0.00 0.00 0.00 177.39 177.50 2cql s SER 6 N -2.32 5.44 0.04 1.45 0.01 -1.26 -5.13 113.70 111.93 2cql s SER 6 Ca 0.13 -0.45 0.03 0.00 1.31 0.00 0.00 55.95 56.98 2cql s SER 6 Cb -0.01 -0.47 -0.02 0.00 0.21 0.00 0.00 66.02 65.73 2cql s SER 6 CO 0.02 -0.98 -0.10 0.54 0.41 0.00 0.00 173.24 173.13 2cql s ASN 7 N -4.44 1.12 0.09 2.44 2.20 -1.26 -4.68 114.94 110.41 2cql s ASN 7 Ca 0.57 -0.49 0.03 0.00 -0.94 0.00 0.00 52.86 52.03 2cql s ASN 7 Cb -0.09 -0.02 -0.04 0.00 -2.00 0.00 0.00 41.25 39.10 2cql s ASN 7 CO 0.35 -0.10 0.11 -1.58 -2.94 0.00 0.00 177.10 172.94 2cql s GLN 8 N -1.34 2.97 0.03 3.55 2.00 -0.47 -5.01 119.66 121.40 2cql s GLN 8 Ca -0.05 -0.68 0.04 0.00 -2.00 0.00 0.00 55.36 52.68 2cql s GLN 8 Cb -0.09 -2.77 -0.02 0.00 0.80 0.00 0.00 33.01 30.94 2cql s GLN 8 CO 0.01 0.56 -0.12 0.95 -0.50 0.00 0.00 175.29 176.19 2cql s THR 9 N -1.46 0.93 0.09 -0.34 -4.23 -1.26 0.02 115.64 109.39 2cql s THR 9 Ca 0.30 -0.90 0.09 0.00 -1.18 0.00 0.00 61.69 60.01 2cql s THR 9 Cb -0.12 -0.86 -0.04 0.00 1.34 0.00 0.00 72.50 72.83 2cql s THR 9 CO 0.23 -0.03 -0.23 -0.69 -0.54 0.00 0.00 174.62 173.35 2cql s VAL 10 N -0.83 2.45 -0.01 2.29 1.01 0.92 -4.95 120.40 121.30 2cql s VAL 10 Ca -0.00 -1.51 0.02 0.00 0.00 0.00 0.00 61.98 60.49 2cql s VAL 10 Cb -0.07 -2.06 -0.03 0.00 0.00 0.00 0.00 36.38 34.22 2cql s VAL 10 CO 0.01 0.20 -0.05 -0.62 0.00 0.00 0.00 175.10 174.64 2cql s ASP 11 N -1.77 4.78 -0.02 3.32 2.15 -1.26 -1.89 116.67 121.96 2cql s ASP 11 Ca 0.14 -0.09 0.06 0.00 0.43 0.00 0.00 52.55 53.09 2cql s ASP 11 Cb -0.10 -1.16 -0.01 0.00 -0.30 0.00 0.00 42.92 41.34 2cql s ASP 11 CO 0.06 0.29 -0.19 -0.63 -0.17 0.00 0.00 175.17 174.53 2cql s ILE 12 N -1.00 1.55 0.00 4.11 1.01 -1.07 -4.98 121.20 120.82 2cql s ILE 12 Ca 0.17 -0.83 0.00 0.00 0.00 0.00 0.00 60.65 60.00 2cql s ILE 12 Cb -0.11 -1.30 0.00 0.00 0.01 0.00 0.00 42.46 41.05 2cql s ILE 12 CO 0.08 0.44 0.00 -0.81 0.00 0.00 0.00 174.94 174.65 2cql n PRO 13 N 2.75 -0.41 -0.02 2.79 -0.04 -1.26 -4.59 135.00 134.21 2cql n PRO 13 Ca -0.16 0.00 0.05 0.00 -0.04 0.00 0.00 63.50 63.35 2cql n PRO 13 Cb 0.53 0.00 -0.12 0.00 -0.04 0.00 0.00 33.50 33.87 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 -1.05 0.69 -0.19 0.54 0.28 -1.26 -4.34 120.64 115.31 2cql n GLU 14 Ca 0.00 -0.12 0.03 0.00 -0.16 0.00 0.00 57.16 56.90 2cql n GLU 14 Cb 0.00 -1.39 0.11 0.00 1.43 0.00 0.00 31.44 31.59 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 -2.16 1.84 -4.12 -1.84 6.94 -1.26 -4.83 115.26 109.83 2cql n ASN 15 Ca -0.07 -2.15 -0.11 0.00 -0.02 0.00 0.00 54.58 52.23 2cql n ASN 15 Cb 0.53 -0.38 -0.10 0.00 -2.36 0.00 0.00 39.78 37.47 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 -1.60 0.56 -0.06 3.53 1.01 -1.26 -4.52 120.40 118.06 2cql s VAL 16 Ca 0.15 -1.62 0.00 0.00 0.00 0.00 0.00 61.98 60.51 2cql s VAL 16 Cb 0.10 -1.28 0.02 0.00 0.00 0.00 0.00 36.38 35.23 2cql s VAL 16 CO 0.07 -0.73 -0.04 -1.81 0.00 0.00 0.00 175.10 172.60 2cql s ASP 17 N -2.52 1.35 -0.07 3.32 1.11 -0.49 -4.86 116.67 114.51 2cql s ASP 17 Ca 0.03 -0.14 0.04 0.00 0.18 0.00 0.00 52.55 52.67 2cql s ASP 17 Cb 0.00 -0.51 -0.00 0.00 1.07 0.00 0.00 42.92 43.49 2cql s ASP 17 CO -0.04 -0.11 -0.20 -0.63 1.18 0.00 0.00 175.17 175.37 2cql s ILE 18 N 1.37 1.73 -0.17 0.77 1.09 -1.26 0.47 121.20 125.21 2cql s ILE 18 Ca -0.04 -0.85 -0.04 0.00 -1.10 0.00 0.00 60.65 58.62 2cql s ILE 18 Cb -0.13 -1.50 -0.03 0.00 -1.06 0.00 0.00 42.46 39.74 2cql s ILE 18 CO -0.03 0.49 -0.03 -0.89 -0.10 0.00 0.00 174.94 174.38 2cql s THR 19 N 0.22 3.87 -0.26 2.92 2.01 0.12 -4.96 115.64 119.56 2cql s THR 19 Ca -0.11 -0.36 -0.10 0.00 0.31 0.00 0.00 61.69 61.44 2cql s THR 19 Cb -0.15 -2.71 -0.04 0.00 0.01 0.00 0.00 72.50 69.60 2cql s THR 19 CO 0.05 0.47 0.14 -0.76 -0.69 0.00 0.00 174.62 173.83 2cql s LEU 20 N 0.61 3.83 -0.33 4.42 1.43 -1.26 -1.02 118.68 126.36 2cql s LEU 20 Ca -0.02 -0.06 0.01 0.00 -1.03 0.00 0.00 54.13 53.03 2cql s LEU 20 Cb -0.14 -2.05 0.10 0.00 0.03 0.00 0.00 46.19 44.13 2cql s LEU 20 CO 0.02 -0.02 0.08 -0.54 0.23 0.00 0.00 176.35 176.12 2cql s LYS 21 N 1.57 1.06 2.25 1.70 1.02 -0.46 -5.00 119.74 121.88 2cql s LYS 21 Ca 0.07 -1.44 0.00 0.00 0.02 0.00 0.00 55.97 54.61 2cql s LYS 21 Cb -0.15 -2.53 0.00 0.00 -0.52 0.00 0.00 37.83 34.62 2cql s LYS 21 CO 0.07 -0.97 0.00 0.41 -0.92 0.00 0.00 175.35 173.95 2cql n GLY 22 N 4.56 0.26 0.31 -3.33 0.00 -1.26 0.11 105.19 105.84 2cql n GLY 22 Ca 0.01 0.63 0.07 0.00 0.00 0.00 0.00 46.02 46.73 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 1.05 -5.04 1.61 1.74 -1.26 -4.95 116.66 109.81 2cql n ARG 23 Ca 0.00 -2.41 -0.32 0.00 -0.77 0.00 0.00 57.85 54.34 2cql n ARG 23 Cb 0.00 -1.28 -0.16 0.00 -1.02 0.00 0.00 32.46 30.00 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 -2.31 2.22 -0.29 0.55 2.01 0.12 -1.93 115.64 116.00 2cql s THR 24 Ca 0.28 -0.95 -0.09 0.00 0.31 0.00 0.00 61.69 61.23 2cql s THR 24 Cb 0.25 -1.87 -0.01 0.00 0.01 0.00 0.00 72.50 70.88 2cql s THR 24 CO -0.00 0.55 0.13 -0.69 -0.69 0.00 0.00 174.62 173.92 2cql s VAL 25 N 0.45 4.51 -0.22 3.82 1.01 -0.61 -1.35 120.40 128.00 2cql s VAL 25 Ca -0.15 -0.36 -0.06 0.00 0.00 0.00 0.00 61.98 61.41 2cql s VAL 25 Cb -0.17 -3.25 -0.02 0.00 0.00 0.00 0.00 36.38 32.94 2cql s VAL 25 CO 0.06 0.14 0.01 -0.63 0.00 0.00 0.00 175.10 174.69 2cql s ILE 26 N 1.61 3.98 -0.13 2.22 1.01 -0.19 -1.59 121.20 128.12 2cql s ILE 26 Ca 0.05 -0.30 -0.02 0.00 0.00 0.00 0.00 60.65 60.38 2cql s ILE 26 Cb -0.17 -2.82 -0.03 0.00 0.01 0.00 0.00 42.46 39.46 2cql s ILE 26 CO 0.05 0.40 -0.06 -0.69 0.00 0.00 0.00 174.94 174.65 2cql s VAL 27 N 1.24 3.75 -0.12 2.92 1.01 0.14 0.13 120.40 129.47 2cql s VAL 27 Ca 0.04 -0.43 0.00 0.00 0.00 0.00 0.00 61.98 61.59 2cql s VAL 27 Cb -0.15 -2.60 0.02 0.00 0.00 0.00 0.00 36.38 33.66 2cql s VAL 27 CO 0.01 0.53 -0.12 -0.75 0.00 0.00 0.00 175.10 174.77 2cql s LYS 28 N -0.01 2.00 0.22 2.72 2.20 0.18 -0.89 119.74 126.16 2cql s LYS 28 Ca -0.00 -0.45 0.04 0.00 -0.36 0.00 0.00 55.97 55.20 2cql s LYS 28 Cb -0.13 -1.86 -0.05 0.00 -1.51 0.00 0.00 37.83 34.27 2cql s LYS 28 CO 0.03 -0.20 -0.04 0.20 -0.36 0.00 0.00 175.35 174.99 2cql s GLY 29 N 1.41 1.51 0.00 5.54 0.00 0.29 -1.40 107.32 114.67 2cql s GLY 29 Ca 0.02 -1.74 0.15 0.00 0.00 0.00 0.00 44.72 43.16 2cql s GLY 29 CO -0.07 -1.68 1.37 -1.55 0.00 0.00 0.00 173.10 171.16 2cql n PRO 30 N -0.40 0.40 0.00 2.90 -0.04 -1.01 -1.87 135.00 134.98 2cql n PRO 30 Ca -0.06 0.05 0.03 0.00 -0.04 0.00 0.00 63.50 63.47 2cql n PRO 30 Cb 0.63 -1.50 -0.01 0.00 -0.04 0.00 0.00 33.50 32.58 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 -1.09 3.32 0.00 0.54 5.12 0.10 -5.02 116.66 119.64 2cql n ARG 31 Ca 0.10 -0.30 0.00 0.00 -1.93 0.00 0.00 57.85 55.72 2cql n ARG 31 Cb 0.07 -0.89 0.00 0.00 -1.16 0.00 0.00 32.46 30.48 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 1.81 3.09 -0.13 0.00 -0.78 -4.85 105.19 105.19 2cql n GLY 32 Ca 0.02 -1.25 -0.31 0.00 0.00 0.00 0.00 46.02 44.48 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 -1.97 1.78 -0.04 2.61 2.01 -1.26 -0.55 115.64 118.22 2cql s THR 33 Ca 0.00 -0.79 0.05 0.00 0.31 0.00 0.00 61.69 61.26 2cql s THR 33 Cb 0.00 -1.62 -0.01 0.00 0.01 0.00 0.00 72.50 70.89 2cql s THR 33 CO 0.00 0.50 -0.20 -0.76 -0.69 0.00 0.00 174.62 173.46 2cql s LEU 34 N 1.11 1.98 0.12 4.42 1.43 -0.07 -5.01 118.68 122.66 2cql s LEU 34 Ca -0.02 -0.40 0.04 0.00 -1.03 0.00 0.00 54.13 52.72 2cql s LEU 34 Cb -0.14 -1.10 -0.04 0.00 0.03 0.00 0.00 46.19 44.93 2cql s LEU 34 CO -0.06 0.20 -0.09 0.00 0.23 0.00 0.00 176.35 176.63 2cql s ARG 35 N -0.12 0.95 -0.09 1.70 1.70 -1.26 0.28 118.95 122.11 2cql s ARG 35 Ca -0.02 -1.35 -0.14 0.00 -0.47 0.00 0.00 55.73 53.76 2cql s ARG 35 Cb -0.11 -0.49 0.03 0.00 -0.57 0.00 0.00 34.95 33.81 2cql s ARG 35 CO 0.02 0.05 0.35 0.50 -1.08 0.00 0.00 175.30 175.15 2cql s ARG 36 N -3.54 0.53 -0.17 3.89 6.06 -0.62 -5.00 118.95 120.10 2cql s ARG 36 Ca 0.13 0.25 -0.02 0.00 -2.50 0.00 0.00 55.73 53.59 2cql s ARG 36 Cb 0.02 0.25 -0.01 0.00 0.06 0.00 0.00 34.95 35.27 2cql s ARG 36 CO -0.01 -0.10 -0.10 0.34 -2.50 0.00 0.00 175.30 172.93 2cql s ASP 37 N -0.38 4.08 0.00 -2.12 2.15 -1.26 -1.57 116.67 117.57 2cql s ASP 37 Ca -0.05 -0.37 0.09 0.00 0.43 0.00 0.00 52.55 52.65 2cql s ASP 37 Cb -0.03 -1.66 0.01 0.00 -0.30 0.00 0.00 42.92 40.94 2cql s ASP 37 CO 0.02 0.07 0.64 0.49 -0.17 0.00 0.00 175.17 176.22 2cql n PHE 38 N 4.14 0.00 -0.30 -5.34 3.72 -0.81 -4.74 117.46 114.14 2cql n PHE 38 Ca -0.18 0.00 -0.08 0.00 -0.05 0.00 0.00 57.45 57.14 2cql n PHE 38 Cb 0.52 0.00 -0.07 0.00 -0.94 0.00 0.00 39.48 38.99 2cql n PHE 38 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 176.76 175.00 2cql n ASN 39 N -0.12 -0.75 -0.25 4.37 2.85 -1.18 0.12 115.26 120.30 2cql n ASN 39 Ca 0.04 1.34 0.19 0.00 -0.11 0.00 0.00 54.58 56.04 2cql n ASN 39 Cb 0.20 -0.20 0.35 0.00 1.24 0.00 0.00 39.78 41.37 2cql n ASN 39 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 2cql n HIS 40 N -4.76 0.71 -2.70 1.20 1.44 -1.26 -4.24 115.22 105.61 2cql n HIS 40 Ca 0.01 0.89 -0.36 0.00 -2.01 0.00 0.00 57.72 56.25 2cql n HIS 40 Cb 0.18 -1.21 -0.06 0.00 0.12 0.00 0.00 29.99 29.03 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 -5.34 4.05 -0.46 0.61 1.01 0.33 -4.95 121.20 116.45 2cql s ILE 41 Ca -0.08 1.59 -0.02 0.00 0.00 0.00 0.00 60.65 62.15 2cql s ILE 41 Cb 0.24 -3.83 0.26 0.00 0.01 0.00 0.00 42.46 39.14 2cql s ILE 41 CO 0.58 0.03 2.13 0.59 0.00 0.00 0.00 174.94 178.27 2cql n ASN 42 N 0.17 6.87 -4.52 3.58 3.02 -1.26 -4.96 115.26 118.15 2cql n ASN 42 Ca 0.04 -3.32 -0.29 0.00 -0.03 0.00 0.00 54.58 50.98 2cql n ASN 42 Cb 0.50 -1.06 0.13 0.00 -0.61 0.00 0.00 39.78 38.75 2cql n ASN 42 CO 0.00 0.00 0.00 0.68 -2.62 0.00 0.00 177.26 175.32 2cql s VAL 43 N -3.12 2.04 -0.02 2.41 -7.23 -1.26 -4.92 120.40 108.30 2cql s VAL 43 Ca 0.45 -0.06 0.06 0.00 -1.81 0.00 0.00 61.98 60.62 2cql s VAL 43 Cb 0.35 -2.97 -0.02 0.00 0.56 0.00 0.00 36.38 34.29 2cql s VAL 43 CO -0.06 0.00 -0.20 -1.61 -0.31 0.00 0.00 175.10 172.92 2cql s GLU 44 N -5.67 2.26 0.04 4.82 0.41 -0.79 -5.06 118.70 114.72 2cql s GLU 44 Ca 0.68 -0.84 -0.03 0.00 -0.41 0.00 0.00 54.97 54.36 2cql s GLU 44 Cb -0.07 -2.19 -0.02 0.00 -1.78 0.00 0.00 34.13 30.06 2cql s GLU 44 CO 0.50 0.58 0.04 -0.51 -0.49 0.00 0.00 175.26 175.38 2cql s LEU 45 N -0.77 2.07 0.05 1.80 1.43 -1.26 -0.19 118.68 121.81 2cql s LEU 45 Ca 0.11 -0.67 -0.15 0.00 -1.03 0.00 0.00 54.13 52.39 2cql s LEU 45 Cb -0.10 0.41 0.02 0.00 0.03 0.00 0.00 46.19 46.55 2cql s LEU 45 CO 0.00 -0.51 0.33 -0.44 0.23 0.00 0.00 176.35 175.97 2cql s SER 46 N -2.27 -0.17 -0.15 2.29 0.01 -0.43 -4.95 113.70 108.03 2cql s SER 46 Ca -0.03 -0.14 -0.07 0.00 1.31 0.00 0.00 55.95 57.01 2cql s SER 46 Cb 0.00 0.38 -0.04 0.00 0.21 0.00 0.00 66.02 66.57 2cql s SER 46 CO -0.06 -0.63 0.11 -0.22 0.41 0.00 0.00 173.24 172.85 2cql s LEU 47 N -2.07 4.19 -0.06 2.44 2.96 -1.26 -0.82 118.68 124.06 2cql s LEU 47 Ca -0.05 0.33 -0.01 0.00 -0.22 0.00 0.00 54.13 54.18 2cql s LEU 47 Cb -0.01 -2.04 0.03 0.00 0.50 0.00 0.00 46.19 44.67 2cql s LEU 47 CO -0.03 0.32 0.00 -0.76 -1.32 0.00 0.00 176.35 174.56 2cql s LEU 48 N -0.47 0.64 -0.43 -0.68 1.43 -0.75 -4.90 118.68 113.51 2cql s LEU 48 Ca 0.11 -0.07 0.06 0.00 -1.03 0.00 0.00 54.13 53.21 2cql s LEU 48 Cb -0.12 -0.39 0.21 0.00 0.03 0.00 0.00 46.19 45.92 2cql s LEU 48 CO 0.02 -0.18 0.55 0.61 0.23 0.00 0.00 176.35 177.57 2cql n GLY 49 N 5.01 1.57 0.13 -3.19 0.00 -1.26 -0.65 105.19 106.79 2cql n GLY 49 Ca -0.09 -0.86 -0.22 0.00 0.00 0.00 0.00 46.02 44.85 2cql n GLY 49 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2cql n LYS 50 N 2.24 0.68 0.00 1.61 4.76 -1.26 -4.76 118.16 121.43 2cql n LYS 50 Ca 0.22 0.33 0.00 0.00 -2.87 0.00 0.00 58.31 55.99 2cql n LYS 50 Cb 0.53 -1.68 0.00 0.00 -1.84 0.00 0.00 35.03 32.05 2cql n LYS 50 CO 0.00 0.00 0.00 1.17 -1.37 0.00 0.00 177.40 177.20 2cql n LYS 51 N -3.77 1.63 -3.72 1.97 4.81 -1.26 -5.09 118.16 112.74 2cql n LYS 51 Ca -0.36 0.00 -0.14 0.00 -0.87 0.00 0.00 58.31 56.94 2cql n LYS 51 Cb 0.93 -0.93 -0.08 0.00 0.02 0.00 0.00 35.03 34.97 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 -1.86 0.73 -0.49 1.64 1.02 -1.26 -5.10 119.74 114.43 2cql s LYS 52 Ca 0.00 -0.09 -0.37 0.00 0.02 0.00 0.00 55.97 55.53 2cql s LYS 52 Cb 0.00 0.33 -0.15 0.00 -0.52 0.00 0.00 37.83 37.49 2cql s LYS 52 CO 0.00 -0.21 2.26 1.63 -0.92 0.00 0.00 175.35 178.11 2cql n LYS 53 N 1.25 0.62 -4.54 1.68 5.02 -1.26 -4.54 118.16 116.39 2cql n LYS 53 Ca -0.21 0.15 -0.23 0.00 -2.02 0.00 0.00 58.31 56.00 2cql n LYS 53 Cb 0.56 -2.12 -0.14 0.00 -0.02 0.00 0.00 35.03 33.31 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 6.66 1.16 -0.14 1.97 0.52 0.17 -2.61 118.95 126.69 2cql s ARG 54 Ca 1.15 -0.77 -0.01 0.00 -0.52 0.00 0.00 55.73 55.58 2cql s ARG 54 Cb -1.05 -1.20 -0.01 0.00 0.52 0.00 0.00 34.95 33.21 2cql s ARG 54 CO 0.52 0.31 -0.11 -1.17 0.02 0.00 0.00 175.30 174.87 2cql s LEU 55 N -0.96 2.79 -0.29 2.53 2.96 -0.79 -1.82 118.68 123.10 2cql s LEU 55 Ca 0.05 -0.31 -0.14 0.00 -0.22 0.00 0.00 54.13 53.50 2cql s LEU 55 Cb -0.08 -1.64 -0.03 0.00 0.50 0.00 0.00 46.19 44.94 2cql s LEU 55 CO 0.01 0.14 0.33 -0.60 -1.32 0.00 0.00 176.35 174.91 2cql s ARG 56 N 0.48 3.90 -0.27 1.98 3.52 0.00 -0.06 118.95 128.51 2cql s ARG 56 Ca -0.08 -0.14 -0.08 0.00 -0.13 0.00 0.00 55.73 55.29 2cql s ARG 56 Cb -0.15 -3.69 -0.03 0.00 -1.56 0.00 0.00 34.95 29.52 2cql s ARG 56 CO 0.04 -0.31 0.10 0.08 -0.81 0.00 0.00 175.30 174.41 2cql s VAL 57 N 1.99 4.49 -0.23 7.11 1.01 0.10 -1.32 120.40 133.56 2cql s VAL 57 Ca 0.12 -0.19 -0.06 0.00 0.00 0.00 0.00 61.98 61.86 2cql s VAL 57 Cb -0.16 -3.15 -0.02 0.00 0.00 0.00 0.00 36.38 33.05 2cql s VAL 57 CO 0.11 0.26 0.01 -1.81 0.00 0.00 0.00 175.10 173.67 2cql s ASP 58 N 1.63 4.74 0.72 3.32 1.01 0.73 -1.36 116.67 127.46 2cql s ASP 58 Ca 0.06 -0.28 -0.10 0.00 0.71 0.00 0.00 52.55 52.94 2cql s ASP 58 Cb -0.16 -1.83 0.04 0.00 1.01 0.00 0.00 42.92 41.99 2cql s ASP 58 CO 0.05 -0.01 1.07 -1.59 0.21 0.00 0.00 175.17 174.90 2cql s LYS 59 N 1.46 2.43 1.31 8.23 -2.85 -1.26 -1.88 119.74 127.18 2cql s LYS 59 Ca 0.05 0.11 -0.18 0.00 -1.00 0.00 0.00 55.97 54.95 2cql s LYS 59 Cb -0.15 -2.07 0.33 0.00 -2.06 0.00 0.00 37.83 33.88 2cql s LYS 59 CO 0.00 -1.21 0.91 0.91 0.10 0.00 0.00 175.35 176.07 2cql n TRP 60 N -3.02 -2.37 -3.61 1.78 7.02 -1.26 -4.69 117.44 111.29 2cql n TRP 60 Ca 0.07 -0.43 -0.27 0.00 -1.02 0.00 0.00 57.50 55.85 2cql n TRP 60 Cb 0.59 -1.54 -0.10 0.00 -2.42 0.00 0.00 31.31 27.85 2cql n TRP 60 CO 0.00 0.00 0.00 0.91 -2.02 0.00 0.00 177.69 176.58 2cql n TRP 61 N -5.35 2.98 0.00 -5.99 8.01 -1.26 -4.91 117.44 110.92 2cql n TRP 61 Ca 0.06 -4.14 0.00 0.00 -1.31 0.00 0.00 57.50 52.11 2cql n TRP 61 Cb 0.56 -0.53 0.00 0.00 -2.01 0.00 0.00 31.31 29.34 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 1.46 3.87 1.40 6.99 0.00 -1.26 -4.87 105.19 112.77 2cql n GLY 62 Ca 0.25 -0.22 -0.08 0.00 0.00 0.00 0.00 46.02 45.97 2cql n GLY 62 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2cql n ASN 63 N 0.00 -2.15 -1.16 1.61 4.13 -1.26 -4.76 115.26 111.67 2cql n ASN 63 Ca 0.00 -0.24 -0.04 0.00 1.68 0.00 0.00 54.58 55.99 2cql n ASN 63 Cb 0.00 -0.37 0.04 0.00 -1.54 0.00 0.00 39.78 37.91 2cql n ASN 63 CO 0.00 0.00 0.00 -2.11 0.28 0.00 0.00 177.26 175.43 2cql n ARG 64 N -1.61 1.33 0.16 3.52 1.85 -1.26 -3.97 116.66 116.68 2cql n ARG 64 Ca 0.04 -0.58 0.05 0.00 -1.00 0.00 0.00 57.85 56.35 2cql n ARG 64 Cb 0.16 -1.30 0.13 0.00 -1.05 0.00 0.00 32.46 30.41 2cql n ARG 64 CO 0.00 0.00 0.00 1.57 -0.01 0.00 0.00 177.63 179.19 2cql h LYS 65 N 0.29 0.00 -0.22 2.89 2.10 -2.00 -3.18 116.57 116.45 2cql h LYS 65 Ca 0.10 0.00 0.06 0.00 -2.00 0.00 0.00 60.65 58.82 2cql h LYS 65 Cb 1.27 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 32.59 2cql h LYS 65 CO 0.19 0.40 0.23 0.93 -2.00 0.00 0.00 179.45 179.20 2cql h GLU 66 N 0.00 0.00 -0.14 0.07 3.07 -1.91 -1.89 114.58 113.78 2cql h GLU 66 Ca -0.00 0.00 0.03 0.00 -0.50 0.00 0.00 59.36 58.89 2cql h GLU 66 Cb 1.21 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 29.09 2cql h GLU 66 CO 0.05 0.00 -0.05 1.25 -1.40 0.00 0.00 179.01 178.86 2cql h LEU 67 N 0.00 -0.18 -0.17 1.33 5.85 -1.89 0.40 115.31 120.65 2cql h LEU 67 Ca 0.11 0.05 -0.15 0.00 0.84 0.00 0.00 57.88 58.73 2cql h LEU 67 Cb 0.56 0.11 0.00 0.00 0.37 0.00 0.00 40.66 41.70 2cql h LEU 67 CO -0.00 -0.07 -0.46 0.00 -0.34 0.00 0.00 178.44 177.57 2cql h ALA 68 N 1.10 0.29 -0.89 1.25 0.00 -1.59 -2.49 119.26 116.93 2cql h ALA 68 Ca 0.07 -0.48 0.00 0.00 0.00 0.00 0.00 54.91 54.51 2cql h ALA 68 Cb 0.14 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 17.85 2cql h ALA 68 CO -0.16 0.44 0.57 1.15 0.00 0.00 0.00 179.25 181.25 2cql h THR 69 N 0.29 1.24 -0.04 0.00 2.02 -1.24 -1.60 112.91 113.57 2cql h THR 69 Ca -0.01 -0.47 -0.01 0.00 0.77 0.00 0.00 66.41 66.69 2cql h THR 69 Cb 1.08 -0.06 -0.00 0.00 -1.74 0.00 0.00 68.15 67.43 2cql h THR 69 CO 0.10 0.24 -0.02 0.58 0.37 0.00 0.00 175.52 176.79 2cql h VAL 70 N 1.22 1.33 -0.18 3.16 2.07 -0.20 -1.53 116.25 122.12 2cql h VAL 70 Ca 0.32 -1.01 0.05 0.00 0.82 0.00 0.00 66.70 66.88 2cql h VAL 70 Cb -0.10 1.92 -0.01 0.00 -1.52 0.00 0.00 31.29 31.58 2cql h VAL 70 CO -0.07 0.27 0.13 0.03 0.02 0.00 0.00 177.57 177.96 2cql h ARG 71 N -0.30 0.00 0.02 1.57 3.08 -1.23 0.25 114.38 117.77 2cql h ARG 71 Ca 0.01 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.06 2cql h ARG 71 Cb 0.45 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.50 2cql h ARG 71 CO 0.01 0.00 -0.01 1.15 -1.07 0.00 0.00 179.97 180.05 2cql h THR 72 N 0.00 1.48 -0.13 2.04 2.02 -1.15 -1.75 112.91 115.43 2cql h THR 72 Ca 0.09 -1.83 -0.01 0.00 0.77 0.00 0.00 66.41 65.43 2cql h THR 72 Cb 0.35 2.67 -0.01 0.00 -1.74 0.00 0.00 68.15 69.42 2cql h THR 72 CO -0.00 0.45 0.04 0.40 0.37 0.00 0.00 175.52 176.78 2cql h ILE 73 N -0.85 1.18 -0.33 3.11 2.04 -0.89 -0.25 117.51 121.51 2cql h ILE 73 Ca -0.00 -0.54 -0.02 0.00 1.00 0.00 0.00 64.86 65.30 2cql h ILE 73 Cb 0.76 1.29 -0.02 0.00 -0.74 0.00 0.00 36.82 38.11 2cql h ILE 73 CO 0.00 0.16 0.15 0.00 0.00 0.00 0.00 178.15 178.46 2cql h SER 75 N 0.40 0.89 0.05 0.00 0.87 -1.25 -0.06 113.55 114.45 2cql h SER 75 Ca 0.11 -0.09 -0.00 0.00 -1.23 0.00 0.00 61.79 60.58 2cql h SER 75 Cb 0.15 -0.23 0.00 0.00 -0.44 0.00 0.00 62.40 61.89 2cql h SER 75 CO -0.01 0.75 -0.02 0.45 -0.53 0.00 0.00 176.83 177.47 2cql h HIS 76 N 0.98 -0.06 -0.05 2.24 -0.00 -0.75 0.23 115.15 117.74 2cql h HIS 76 Ca 0.24 -0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.61 2cql h HIS 76 Cb 0.10 0.02 -0.00 0.00 -0.00 0.00 0.00 27.41 27.53 2cql h HIS 76 CO 0.01 0.14 0.02 0.28 -0.00 0.00 0.00 177.93 178.38 2cql h VAL 77 N -0.26 1.13 -0.70 2.45 2.07 -1.14 0.47 116.25 120.27 2cql h VAL 77 Ca -0.01 -0.38 -0.01 0.00 0.82 0.00 0.00 66.70 67.12 2cql h VAL 77 Cb 0.23 1.29 -0.03 0.00 -1.52 0.00 0.00 31.29 31.26 2cql h VAL 77 CO 0.01 0.11 0.40 1.56 0.02 0.00 0.00 177.57 179.66 2cql h GLN 78 N -0.07 0.97 -0.51 1.57 1.08 -1.01 -2.06 115.11 115.09 2cql h GLN 78 Ca 0.02 -0.11 -0.09 0.00 -1.45 0.00 0.00 58.65 57.02 2cql h GLN 78 Cb 0.15 -0.19 -0.02 0.00 -0.05 0.00 0.00 27.48 27.37 2cql h GLN 78 CO -0.00 0.71 -0.04 -0.97 -0.95 0.00 0.00 178.83 177.58 2cql h ASN 79 N 0.96 0.87 -0.39 1.46 -1.24 -0.40 -2.42 115.58 114.41 2cql h ASN 79 Ca 0.25 -0.24 -0.01 0.00 0.71 0.00 0.00 56.30 57.01 2cql h ASN 79 Cb 0.02 -0.23 -0.02 0.00 0.73 0.00 0.00 38.32 38.82 2cql h ASN 79 CO -0.04 0.95 0.22 0.24 -1.29 0.00 0.00 177.43 177.51 2cql h MET 80 N 0.81 0.54 0.18 6.67 2.86 -0.49 0.58 114.93 126.07 2cql h MET 80 Ca 0.14 -0.06 -0.01 0.00 -2.06 0.00 0.00 59.70 57.72 2cql h MET 80 Cb 0.54 -0.11 0.00 0.00 0.06 0.00 0.00 31.60 32.10 2cql h MET 80 CO 0.03 0.43 -0.09 0.82 1.06 0.00 0.00 176.91 179.16 2cql h ILE 81 N 0.50 0.85 -0.38 -1.22 2.04 -1.25 0.63 117.51 118.68 2cql h ILE 81 Ca 0.14 -0.12 -0.01 0.00 1.00 0.00 0.00 64.86 65.87 2cql h ILE 81 Cb 0.04 0.93 -0.02 0.00 -0.74 0.00 0.00 36.82 37.03 2cql h ILE 81 CO -0.02 0.03 0.20 0.50 0.00 0.00 0.00 178.15 178.85 2cql h LYS 82 N -0.30 0.52 -0.06 2.37 3.64 -1.34 0.17 116.57 121.58 2cql h LYS 82 Ca -0.02 -0.05 -0.18 0.00 -1.27 0.00 0.00 60.65 59.13 2cql h LYS 82 Cb 0.23 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 31.93 2cql h LYS 82 CO 0.04 0.39 -0.74 0.78 -2.27 0.00 0.00 179.45 177.66 2cql h GLY 83 N 0.61 0.36 0.79 5.01 0.00 -0.52 0.61 103.07 109.93 2cql h GLY 83 Ca 0.14 -0.53 0.00 0.00 0.00 0.00 0.00 47.33 46.94 2cql h GLY 83 CO -0.02 0.47 -0.33 3.33 0.00 0.00 0.00 176.54 179.99 2cql n VAL 84 N -3.81 0.00 -0.00 4.60 0.24 0.18 -1.44 118.33 118.10 2cql n VAL 84 Ca -0.04 -0.05 0.04 0.00 -2.04 0.00 0.00 64.34 62.25 2cql n VAL 84 Cb 0.71 0.21 -0.06 0.00 -1.47 0.00 0.00 33.84 33.23 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 0.02 0.02 3.34 -2.24 0.56 0.02 114.28 114.86 2cql n THR 85 Ca 0.09 -0.18 0.00 0.00 -2.27 0.00 0.00 64.05 61.69 2cql n THR 85 Cb 0.33 0.28 0.00 0.00 -2.10 0.00 0.00 70.33 68.84 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 -1.79 0.17 0.00 3.22 4.77 0.21 -4.86 117.00 118.72 2cql n LEU 86 Ca -0.02 0.05 0.00 0.00 -0.03 0.00 0.00 56.01 56.01 2cql n LEU 86 Cb 0.22 -0.03 0.00 0.00 -2.33 0.00 0.00 43.42 41.28 2cql n LEU 86 CO 0.16 -0.26 0.00 0.61 -1.33 0.00 0.00 177.39 176.58 2cql n GLY 87 N 2.72 0.81 3.15 -0.72 0.00 -0.52 -4.99 105.19 105.64 2cql n GLY 87 Ca 0.00 -0.60 -0.11 0.00 0.00 0.00 0.00 46.02 45.31 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 1.06 1.12 1.61 0.01 -1.25 -4.98 113.70 111.27 2cql s SER 88 Ca 0.00 -0.96 -0.17 0.00 1.31 0.00 0.00 55.95 56.13 2cql s SER 88 Cb 0.00 0.10 0.25 0.00 0.21 0.00 0.00 66.02 66.57 2cql s SER 88 CO 0.00 -0.45 1.10 0.61 0.41 0.00 0.00 173.24 174.91 2cql n GLY 89 N 0.11 -2.16 3.69 3.44 0.00 -1.26 -4.73 105.19 104.29 2cql n GLY 89 Ca -0.13 -1.59 -0.29 0.00 0.00 0.00 0.00 46.02 44.01 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 -5.45 0.69 0.01 1.61 0.04 -1.26 -4.99 135.00 125.65 2cql s PRO 90 Ca 0.67 0.62 -0.25 0.00 0.04 0.00 0.00 61.00 62.08 2cql s PRO 90 Cb -0.04 -1.76 -0.19 0.00 0.04 0.00 0.00 34.50 32.55 2cql s PRO 90 CO 0.49 -2.58 1.37 1.03 0.04 0.00 0.00 177.00 177.36 2cql h SER 91 N -1.78 0.03 -3.55 6.66 0.87 -1.96 -3.45 113.55 110.37 2cql h SER 91 Ca -0.53 -0.38 -0.20 0.00 -1.23 0.00 0.00 61.79 59.45 2cql h SER 91 Cb 1.31 -0.01 -0.29 0.00 -0.44 0.00 0.00 62.40 62.98 2cql h SER 91 CO 0.57 0.41 -0.51 -0.44 -0.53 0.00 0.00 176.83 176.32 2cql s SER 92 N -5.62 -0.21 0.00 6.23 0.01 -1.26 -5.25 113.70 107.61 2cql s SER 92 Ca -0.15 0.43 0.00 0.00 1.31 0.00 0.00 55.95 57.54 2cql s SER 92 Cb 0.03 0.36 0.00 0.00 0.21 0.00 0.00 66.02 66.62 2cql s SER 92 CO 0.68 -0.12 0.00 0.61 0.41 0.00 0.00 173.24 174.81