#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cql s SER -5 N 0.00 6.59 -1.60 1.61 1.04 -1.26 -2.52 113.70 117.56 2cql s SER -5 Ca 0.00 2.61 -0.14 0.00 0.48 0.00 0.00 55.95 58.90 2cql s SER -5 Cb 0.00 -2.59 0.11 0.00 0.10 0.00 0.00 66.02 63.63 2cql s SER -5 CO 0.00 -0.82 0.77 -1.20 0.98 0.00 0.00 173.24 172.97 2cql n SER -4 N 3.95 -3.07 0.00 7.02 7.64 -1.26 -4.29 113.62 123.61 2cql n SER -4 Ca 0.14 -0.95 0.00 0.00 1.01 0.00 0.00 58.87 59.07 2cql n SER -4 Cb 0.39 -3.12 0.00 0.00 -1.01 0.00 0.00 64.21 60.46 2cql n SER -4 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cql n GLY -3 N -1.59 0.66 3.65 0.23 0.00 -1.05 -4.56 105.19 102.53 2cql n GLY -3 Ca -0.01 0.57 -0.43 0.00 0.00 0.00 0.00 46.02 46.15 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 -4.00 6.80 0.35 1.61 1.04 -1.26 -4.33 113.70 113.90 2cql s SER -2 Ca 0.00 1.59 0.06 0.00 0.48 0.00 0.00 55.95 58.07 2cql s SER -2 Cb 0.00 -2.54 -0.01 0.00 0.10 0.00 0.00 66.02 63.57 2cql s SER -2 CO 0.00 -0.91 0.50 -0.44 0.98 0.00 0.00 173.24 173.37 2cql s SER -1 N 2.51 5.97 0.00 7.02 0.01 -1.26 -4.65 113.70 123.29 2cql s SER -1 Ca 0.58 -0.10 0.00 0.00 1.31 0.00 0.00 55.95 57.74 2cql s SER -1 Cb -0.21 -1.30 0.00 0.00 0.21 0.00 0.00 66.02 64.71 2cql s SER -1 CO 0.19 -0.46 0.00 0.61 0.41 0.00 0.00 173.24 174.00 2cql n GLY 0 N -1.70 3.15 3.19 3.44 0.00 -1.26 -5.00 105.19 107.01 2cql n GLY 0 Ca -0.00 -1.08 -0.39 0.00 0.00 0.00 0.00 46.02 44.54 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 0.00 3.55 -0.59 1.61 1.00 -1.26 -4.23 119.30 119.37 2cql s MET 1 Ca 0.00 -3.18 -0.21 0.00 0.00 0.00 0.00 55.69 52.30 2cql s MET 1 Cb 0.00 -4.16 0.08 0.00 0.00 0.00 0.00 34.83 30.75 2cql s MET 1 CO 0.00 -1.25 0.80 0.15 0.00 0.00 0.00 175.02 174.72 2cql s LYS 2 N -1.18 3.11 -1.06 2.03 3.01 -1.26 -4.88 119.74 119.51 2cql s LYS 2 Ca 0.27 -0.96 -0.26 0.00 -1.01 0.00 0.00 55.97 54.02 2cql s LYS 2 Cb -0.09 -4.20 -0.19 0.00 -1.01 0.00 0.00 37.83 32.35 2cql s LYS 2 CO -0.10 -1.57 2.11 0.95 0.51 0.00 0.00 175.35 177.26 2cql s THR 3 N 3.28 3.14 -0.06 2.17 -4.23 -1.26 -4.08 115.64 114.59 2cql s THR 3 Ca 0.18 -0.21 0.03 0.00 -1.18 0.00 0.00 61.69 60.50 2cql s THR 3 Cb -0.19 -3.99 -0.03 0.00 1.34 0.00 0.00 72.50 69.63 2cql s THR 3 CO 0.10 -0.25 -0.13 -0.63 -0.54 0.00 0.00 174.62 173.17 2cql s ILE 4 N 15.49 3.17 -0.83 2.99 1.01 -1.26 -4.94 121.20 136.83 2cql s ILE 4 Ca 0.80 -0.68 -0.25 0.00 0.00 0.00 0.00 60.65 60.52 2cql s ILE 4 Cb -0.05 -2.25 0.01 0.00 0.01 0.00 0.00 42.46 40.17 2cql s ILE 4 CO 0.15 0.59 1.57 -0.76 0.00 0.00 0.00 174.94 176.50 2cql s LEU 5 N -0.71 3.29 -0.47 2.97 2.01 -1.26 -4.45 118.68 120.06 2cql s LEU 5 Ca 0.11 -0.63 0.03 0.00 0.01 0.00 0.00 54.13 53.65 2cql s LEU 5 Cb -0.11 -2.56 0.13 0.00 0.01 0.00 0.00 46.19 43.67 2cql s LEU 5 CO 0.01 -2.02 0.25 -0.55 1.01 0.00 0.00 176.35 175.04 2cql s SER 6 N 5.78 3.90 0.30 2.29 0.15 -1.26 -5.10 113.70 119.76 2cql s SER 6 Ca 0.51 -2.77 0.10 0.00 0.70 0.00 0.00 55.95 54.49 2cql s SER 6 Cb -0.06 -1.26 -0.06 0.00 -1.71 0.00 0.00 66.02 62.93 2cql s SER 6 CO 0.06 -0.25 -0.13 0.20 1.20 0.00 0.00 173.24 174.32 2cql s ASN 7 N 0.11 3.38 0.16 5.45 0.01 -1.26 -4.65 114.94 118.14 2cql s ASN 7 Ca 0.17 -1.12 0.08 0.00 -0.71 0.00 0.00 52.86 51.28 2cql s ASN 7 Cb -0.25 -0.28 -0.04 0.00 0.41 0.00 0.00 41.25 41.09 2cql s ASN 7 CO 0.00 -0.15 -0.18 -1.58 -1.51 0.00 0.00 177.10 173.69 2cql s GLN 8 N -3.60 1.24 0.24 -0.60 0.74 -0.88 -5.01 119.66 111.78 2cql s GLN 8 Ca 0.30 -1.38 0.11 0.00 0.05 0.00 0.00 55.36 54.44 2cql s GLN 8 Cb -0.00 -1.27 -0.05 0.00 1.10 0.00 0.00 33.01 32.79 2cql s GLN 8 CO 0.14 0.26 -0.18 0.99 -0.55 0.00 0.00 175.29 175.95 2cql s THR 9 N -2.04 2.63 0.09 -0.34 2.01 -1.26 -0.74 115.64 116.00 2cql s THR 9 Ca 0.15 -2.13 0.10 0.00 0.31 0.00 0.00 61.69 60.11 2cql s THR 9 Cb -0.06 -2.34 -0.03 0.00 0.01 0.00 0.00 72.50 70.08 2cql s THR 9 CO 0.06 -0.27 -0.26 -0.69 -0.69 0.00 0.00 174.62 172.77 2cql s VAL 10 N -2.11 2.17 -0.03 3.82 1.01 0.24 -4.93 120.40 120.57 2cql s VAL 10 Ca 0.26 -1.58 0.02 0.00 0.00 0.00 0.00 61.98 60.68 2cql s VAL 10 Cb -0.07 -1.89 -0.03 0.00 0.00 0.00 0.00 36.38 34.39 2cql s VAL 10 CO 0.14 0.20 -0.07 -0.62 0.00 0.00 0.00 175.10 174.75 2cql s ASP 11 N -1.69 4.63 -0.03 3.32 2.15 -1.26 -1.80 116.67 122.00 2cql s ASP 11 Ca 0.13 -0.09 0.05 0.00 0.43 0.00 0.00 52.55 53.07 2cql s ASP 11 Cb -0.10 -1.12 -0.01 0.00 -0.30 0.00 0.00 42.92 41.39 2cql s ASP 11 CO 0.04 0.32 -0.17 -0.63 -0.17 0.00 0.00 175.17 174.57 2cql s ILE 12 N -0.90 1.34 0.00 4.11 1.01 -0.70 -4.99 121.20 121.06 2cql s ILE 12 Ca 0.15 -0.70 0.00 0.00 0.00 0.00 0.00 60.65 60.10 2cql s ILE 12 Cb -0.11 -1.14 0.00 0.00 0.01 0.00 0.00 42.46 41.22 2cql s ILE 12 CO 0.05 0.38 0.00 -0.81 0.00 0.00 0.00 174.94 174.56 2cql n PRO 13 N 2.91 0.10 -0.00 2.79 -0.04 -1.26 -4.24 135.00 135.25 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 -0.10 0.00 -0.04 0.00 0.00 33.50 33.90 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 -0.67 0.77 -0.02 0.54 0.28 -1.26 -4.38 120.64 115.90 2cql n GLU 14 Ca 0.00 -0.10 0.13 0.00 -0.16 0.00 0.00 57.16 57.03 2cql n GLU 14 Cb 0.00 -1.27 0.57 0.00 1.43 0.00 0.00 31.44 32.17 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 -1.85 1.04 -4.22 -1.84 6.94 -1.26 -4.82 115.26 109.25 2cql n ASN 15 Ca -0.02 -1.44 -0.26 0.00 -0.02 0.00 0.00 54.58 52.84 2cql n ASN 15 Cb 0.31 -0.03 -0.15 0.00 -2.36 0.00 0.00 39.78 37.55 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 -1.94 1.60 -0.14 3.53 1.01 -1.26 -4.45 120.40 118.74 2cql s VAL 16 Ca 0.37 -0.97 0.02 0.00 0.00 0.00 0.00 61.98 61.41 2cql s VAL 16 Cb 0.19 -1.35 0.01 0.00 0.00 0.00 0.00 36.38 35.23 2cql s VAL 16 CO 0.31 0.37 -0.22 -1.81 0.00 0.00 0.00 175.10 173.75 2cql s ASP 17 N -0.70 3.14 -0.04 3.32 1.11 -0.55 -4.78 116.67 118.17 2cql s ASP 17 Ca 0.08 -0.60 0.05 0.00 0.18 0.00 0.00 52.55 52.26 2cql s ASP 17 Cb -0.08 -1.45 -0.01 0.00 1.07 0.00 0.00 42.92 42.45 2cql s ASP 17 CO 0.00 0.08 -0.19 -0.63 1.18 0.00 0.00 175.17 175.61 2cql s ILE 18 N 0.82 1.59 -0.13 0.77 1.09 -1.26 0.39 121.20 124.47 2cql s ILE 18 Ca -0.07 -0.82 0.01 0.00 -1.10 0.00 0.00 60.65 58.67 2cql s ILE 18 Cb -0.15 -1.35 -0.01 0.00 -1.06 0.00 0.00 42.46 39.89 2cql s ILE 18 CO -0.02 0.45 -0.16 -0.89 -0.10 0.00 0.00 174.94 174.22 2cql s THR 19 N -0.13 2.74 -0.26 2.92 2.01 0.53 -4.97 115.64 118.47 2cql s THR 19 Ca -0.01 -0.77 -0.09 0.00 0.31 0.00 0.00 61.69 61.13 2cql s THR 19 Cb -0.11 -2.13 -0.04 0.00 0.01 0.00 0.00 72.50 70.23 2cql s THR 19 CO 0.02 0.53 0.13 -0.76 -0.69 0.00 0.00 174.62 173.85 2cql s LEU 20 N 0.46 3.73 -0.33 4.42 1.43 -1.26 -1.19 118.68 125.94 2cql s LEU 20 Ca -0.11 -0.11 0.00 0.00 -1.03 0.00 0.00 54.13 52.88 2cql s LEU 20 Cb -0.16 -2.02 0.10 0.00 0.03 0.00 0.00 46.19 44.14 2cql s LEU 20 CO 0.05 -0.04 0.10 -0.54 0.23 0.00 0.00 176.35 176.15 2cql s LYS 21 N 1.68 0.90 5.04 1.70 1.02 -0.70 -5.02 119.74 124.36 2cql s LYS 21 Ca 0.07 -1.30 0.00 0.00 0.02 0.00 0.00 55.97 54.76 2cql s LYS 21 Cb -0.16 -2.23 0.00 0.00 -0.52 0.00 0.00 37.83 34.92 2cql s LYS 21 CO 0.07 -1.00 0.00 0.41 -0.92 0.00 0.00 175.35 173.92 2cql n GLY 22 N 4.62 0.87 0.71 -3.33 0.00 -1.26 -0.84 105.19 105.95 2cql n GLY 22 Ca 0.00 0.49 0.06 0.00 0.00 0.00 0.00 46.02 46.57 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 2.16 -5.05 1.61 5.12 -1.26 -4.97 116.66 114.26 2cql n ARG 23 Ca 0.00 -2.87 -0.32 0.00 -1.93 0.00 0.00 57.85 52.72 2cql n ARG 23 Cb 0.00 -1.73 -0.17 0.00 -1.16 0.00 0.00 32.46 29.40 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 -2.96 2.12 -0.29 0.55 2.01 -0.02 -0.09 115.64 116.96 2cql s THR 24 Ca 0.40 -0.99 -0.07 0.00 0.31 0.00 0.00 61.69 61.33 2cql s THR 24 Cb 0.34 -1.82 -0.00 0.00 0.01 0.00 0.00 72.50 71.03 2cql s THR 24 CO 0.04 0.55 0.09 -0.69 -0.69 0.00 0.00 174.62 173.93 2cql s VAL 25 N 0.47 4.15 -0.18 3.82 1.01 0.53 -1.71 120.40 128.48 2cql s VAL 25 Ca -0.15 -0.53 -0.06 0.00 0.00 0.00 0.00 61.98 61.23 2cql s VAL 25 Cb -0.17 -3.09 -0.03 0.00 0.00 0.00 0.00 36.38 33.08 2cql s VAL 25 CO 0.06 0.13 0.03 -0.63 0.00 0.00 0.00 175.10 174.69 2cql s ILE 26 N 1.54 4.41 -0.07 2.22 1.01 -0.33 -0.09 121.20 129.90 2cql s ILE 26 Ca 0.04 -0.16 0.05 0.00 0.00 0.00 0.00 60.65 60.57 2cql s ILE 26 Cb -0.17 -2.98 -0.00 0.00 0.01 0.00 0.00 42.46 39.31 2cql s ILE 26 CO 0.03 0.45 -0.23 -0.69 0.00 0.00 0.00 174.94 174.50 2cql s VAL 27 N 0.58 1.95 -0.07 2.92 1.01 0.13 -0.35 120.40 126.57 2cql s VAL 27 Ca 0.01 -0.99 0.03 0.00 0.00 0.00 0.00 61.98 61.04 2cql s VAL 27 Cb -0.13 -1.67 0.01 0.00 0.00 0.00 0.00 36.38 34.58 2cql s VAL 27 CO 0.02 0.54 -0.17 -0.75 0.00 0.00 0.00 175.10 174.74 2cql s LYS 28 N 0.08 2.15 0.13 2.72 2.20 0.16 -0.84 119.74 126.35 2cql s LYS 28 Ca -0.10 -0.60 0.00 0.00 -0.36 0.00 0.00 55.97 54.91 2cql s LYS 28 Cb -0.15 -1.72 -0.04 0.00 -1.51 0.00 0.00 37.83 34.40 2cql s LYS 28 CO 0.05 0.12 0.01 0.20 -0.36 0.00 0.00 175.35 175.38 2cql s GLY 29 N 0.43 0.98 0.00 5.54 0.00 0.43 -1.49 107.32 113.21 2cql s GLY 29 Ca -0.14 -1.47 0.15 0.00 0.00 0.00 0.00 44.72 43.27 2cql s GLY 29 CO 0.05 -1.42 1.39 -1.55 0.00 0.00 0.00 173.10 171.57 2cql n PRO 30 N -0.11 0.27 0.00 2.90 -0.04 -1.04 -1.91 135.00 135.07 2cql n PRO 30 Ca -0.08 0.11 0.04 0.00 -0.04 0.00 0.00 63.50 63.54 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 -1.22 3.00 0.00 0.54 5.12 0.92 -5.02 116.66 120.00 2cql n ARG 31 Ca 0.08 -0.33 0.00 0.00 -1.93 0.00 0.00 57.85 55.67 2cql n ARG 31 Cb 0.10 -0.99 0.00 0.00 -1.16 0.00 0.00 32.46 30.41 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 1.00 0.68 3.08 -0.13 0.00 -0.80 -4.86 105.19 104.15 2cql n GLY 32 Ca 0.03 -1.31 -0.30 0.00 0.00 0.00 0.00 46.02 44.44 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 -1.93 1.68 -0.03 2.61 2.01 -1.26 -0.43 115.64 118.29 2cql s THR 33 Ca 0.00 -0.73 0.05 0.00 0.31 0.00 0.00 61.69 61.31 2cql s THR 33 Cb 0.00 -1.53 -0.01 0.00 0.01 0.00 0.00 72.50 70.97 2cql s THR 33 CO 0.00 0.48 -0.17 -0.76 -0.69 0.00 0.00 174.62 173.48 2cql s LEU 34 N 1.11 1.95 0.09 4.42 1.43 -0.02 -5.01 118.68 122.66 2cql s LEU 34 Ca -0.03 -0.33 0.04 0.00 -1.03 0.00 0.00 54.13 52.78 2cql s LEU 34 Cb -0.14 -0.93 -0.04 0.00 0.03 0.00 0.00 46.19 45.11 2cql s LEU 34 CO -0.05 0.17 -0.10 0.00 0.23 0.00 0.00 176.35 176.60 2cql s ARG 35 N -0.11 0.84 0.03 1.70 1.70 -1.26 0.20 118.95 122.05 2cql s ARG 35 Ca -0.00 -1.14 0.00 0.00 -0.47 0.00 0.00 55.73 54.12 2cql s ARG 35 Cb -0.10 -0.53 -0.03 0.00 -0.57 0.00 0.00 34.95 33.72 2cql s ARG 35 CO 0.01 0.08 -0.04 0.50 -1.08 0.00 0.00 175.30 174.78 2cql s ARG 36 N -2.73 0.41 -0.10 3.89 6.06 0.88 -4.98 118.95 122.37 2cql s ARG 36 Ca 0.05 -0.78 0.02 0.00 -2.50 0.00 0.00 55.73 52.52 2cql s ARG 36 Cb -0.03 0.08 0.02 0.00 0.06 0.00 0.00 34.95 35.07 2cql s ARG 36 CO 0.00 -0.05 -0.14 0.34 -2.50 0.00 0.00 175.30 172.95 2cql s ASP 37 N -1.83 2.31 -0.16 -2.12 -1.08 -1.26 -0.35 116.67 112.18 2cql s ASP 37 Ca -0.10 -0.39 0.17 0.00 -0.52 0.00 0.00 52.55 51.71 2cql s ASP 37 Cb -0.06 -1.02 0.40 0.00 -1.46 0.00 0.00 42.92 40.78 2cql s ASP 37 CO -0.03 0.00 1.27 0.49 0.52 0.00 0.00 175.17 177.43 2cql n PHE 38 N 4.22 0.40 0.30 -5.34 3.72 0.87 -4.66 117.46 116.96 2cql n PHE 38 Ca -0.19 -1.04 0.16 0.00 -0.05 0.00 0.00 57.45 56.34 2cql n PHE 38 Cb 0.51 -0.24 0.93 0.00 -0.94 0.00 0.00 39.48 39.74 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 0.76 0.00 -0.24 4.37 -0.73 -1.94 -1.73 115.58 116.07 2cql h ASN 39 Ca 0.02 0.00 -0.12 0.00 1.87 0.00 0.00 56.30 58.07 2cql h ASN 39 Cb 1.20 0.00 -0.07 0.00 0.27 0.00 0.00 38.32 39.72 2cql h ASN 39 CO 0.11 0.03 0.15 0.00 -0.37 0.00 0.00 177.43 177.34 2cql n HIS 40 N -3.57 0.76 -3.72 0.67 1.44 -1.26 -4.77 115.22 104.77 2cql n HIS 40 Ca -0.02 -0.76 -0.12 0.00 -2.01 0.00 0.00 57.72 54.81 2cql n HIS 40 Cb 0.13 -0.40 -0.11 0.00 0.12 0.00 0.00 29.99 29.73 2cql n HIS 40 CO 0.00 0.00 0.00 0.42 -2.81 0.00 0.00 176.34 173.95 2cql s ILE 41 N -0.94 -0.02 -0.80 0.61 1.01 -0.65 -5.11 121.20 115.31 2cql s ILE 41 Ca 0.15 0.06 -0.17 0.00 0.00 0.00 0.00 60.65 60.68 2cql s ILE 41 Cb 0.12 -0.53 0.15 0.00 0.01 0.00 0.00 42.46 42.21 2cql s ILE 41 CO 0.03 0.02 0.88 0.20 0.00 0.00 0.00 174.94 176.08 2cql s ASN 42 N 0.83 6.55 0.23 3.58 -0.87 -1.26 -4.99 114.94 119.00 2cql s ASN 42 Ca -0.05 -2.09 0.04 0.00 -1.57 0.00 0.00 52.86 49.19 2cql s ASN 42 Cb -0.06 -2.31 -0.01 0.00 -0.02 0.00 0.00 41.25 38.85 2cql s ASN 42 CO -0.06 -0.91 0.13 1.33 -2.57 0.00 0.00 177.10 175.02 2cql n VAL 43 N 4.99 0.00 -4.93 1.60 0.24 -1.26 -4.83 118.33 114.14 2cql n VAL 43 Ca 0.11 -1.49 -0.33 0.00 -2.04 0.00 0.00 64.34 60.60 2cql n VAL 43 Cb 0.46 0.63 -0.15 0.00 -1.47 0.00 0.00 33.84 33.32 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 -2.90 3.12 0.03 7.34 0.41 -0.79 -5.06 118.70 120.84 2cql s GLU 44 Ca 0.18 -0.75 0.02 0.00 -0.41 0.00 0.00 54.97 54.02 2cql s GLU 44 Cb 0.01 -2.49 -0.02 0.00 -1.78 0.00 0.00 34.13 29.86 2cql s GLU 44 CO 0.13 0.28 -0.07 -0.51 -0.49 0.00 0.00 175.26 174.60 2cql s LEU 45 N 0.15 2.18 0.03 1.80 1.43 -1.26 -1.07 118.68 121.95 2cql s LEU 45 Ca -0.09 -0.41 -0.05 0.00 -1.03 0.00 0.00 54.13 52.55 2cql s LEU 45 Cb -0.15 -0.18 -0.01 0.00 0.03 0.00 0.00 46.19 45.87 2cql s LEU 45 CO 0.05 -0.13 0.09 -0.44 0.23 0.00 0.00 176.35 176.15 2cql s SER 46 N -1.15 0.17 -0.04 2.29 0.01 -0.71 -5.02 113.70 109.26 2cql s SER 46 Ca -0.07 -0.51 -0.03 0.00 1.31 0.00 0.00 55.95 56.66 2cql s SER 46 Cb -0.08 0.21 -0.04 0.00 0.21 0.00 0.00 66.02 66.33 2cql s SER 46 CO 0.00 -0.48 0.13 -1.48 0.41 0.00 0.00 173.24 171.82 2cql s LEU 47 N -2.01 4.18 0.04 2.44 0.05 -1.26 -1.03 118.68 121.09 2cql s LEU 47 Ca -0.07 0.30 -0.00 0.00 0.05 0.00 0.00 54.13 54.41 2cql s LEU 47 Cb -0.02 -2.34 -0.03 0.00 -2.05 0.00 0.00 46.19 41.74 2cql s LEU 47 CO -0.04 0.30 -0.04 -0.76 -0.55 0.00 0.00 176.35 175.27 2cql s LEU 48 N -1.61 2.37 -0.36 1.48 1.43 -0.79 -4.92 118.68 116.28 2cql s LEU 48 Ca 0.22 -0.76 0.01 0.00 -1.03 0.00 0.00 54.13 52.58 2cql s LEU 48 Cb -0.12 0.11 0.15 0.00 0.03 0.00 0.00 46.19 46.36 2cql s LEU 48 CO 0.13 -0.44 0.27 -0.83 0.23 0.00 0.00 176.35 175.72 2cql s GLY 49 N -2.22 0.53 -0.18 -3.19 0.00 -1.26 -1.21 107.32 99.79 2cql s GLY 49 Ca -0.04 -1.55 -0.16 0.00 0.00 0.00 0.00 44.72 42.98 2cql s GLY 49 CO -0.05 2.33 0.03 1.17 0.00 0.00 0.00 173.10 176.58 2cql n LYS 50 N 4.10 0.52 0.00 2.90 0.00 -1.26 -4.88 118.16 119.54 2cql n LYS 50 Ca 0.12 0.55 -0.03 0.00 0.00 0.00 0.00 58.31 58.95 2cql n LYS 50 Cb 0.40 -1.72 -0.01 0.00 0.00 0.00 0.00 35.03 33.70 2cql n LYS 50 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 2cql n LYS 51 N -4.51 0.07 0.05 1.64 5.02 -1.26 -5.03 118.16 114.13 2cql n LYS 51 Ca -0.22 0.03 0.00 0.00 -2.02 0.00 0.00 58.31 56.10 2cql n LYS 51 Cb 0.51 -0.61 0.00 0.00 -0.02 0.00 0.00 35.03 34.90 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 -3.33 0.00 -3.64 1.97 5.02 -1.26 -5.12 118.16 111.80 2cql n LYS 52 Ca -0.05 0.00 -0.03 0.00 -2.02 0.00 0.00 58.31 56.21 2cql n LYS 52 Cb 0.36 -0.12 -0.05 0.00 -0.02 0.00 0.00 35.03 35.20 2cql n LYS 52 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 2cql s LYS 53 N -1.46 0.63 0.09 1.97 2.20 -1.26 -4.89 119.74 117.02 2cql s LYS 53 Ca 0.00 1.36 0.07 0.00 -0.36 0.00 0.00 55.97 57.04 2cql s LYS 53 Cb 0.00 0.58 -0.03 0.00 -1.51 0.00 0.00 37.83 36.86 2cql s LYS 53 CO 0.00 -0.18 -0.19 1.03 -0.36 0.00 0.00 175.35 175.65 2cql s ARG 54 N 2.38 1.06 -0.09 4.03 0.52 -0.35 -1.72 118.95 124.79 2cql s ARG 54 Ca -0.08 -1.07 0.03 0.00 -0.52 0.00 0.00 55.73 54.09 2cql s ARG 54 Cb -0.09 -1.24 -0.01 0.00 0.52 0.00 0.00 34.95 34.13 2cql s ARG 54 CO -0.19 0.29 -0.19 -1.17 0.02 0.00 0.00 175.30 174.05 2cql s LEU 55 N -1.77 2.40 -0.27 2.53 2.96 -0.74 -1.89 118.68 121.90 2cql s LEU 55 Ca 0.04 -0.40 -0.07 0.00 -0.22 0.00 0.00 54.13 53.47 2cql s LEU 55 Cb -0.10 -1.49 -0.01 0.00 0.50 0.00 0.00 46.19 45.09 2cql s LEU 55 CO 0.03 0.22 0.08 -0.60 -1.32 0.00 0.00 176.35 174.77 2cql s ARG 56 N -0.01 3.45 -0.19 1.98 3.52 -0.20 0.81 118.95 128.31 2cql s ARG 56 Ca -0.06 -0.62 -0.06 0.00 -0.13 0.00 0.00 55.73 54.86 2cql s ARG 56 Cb -0.15 -3.36 -0.03 0.00 -1.56 0.00 0.00 34.95 29.85 2cql s ARG 56 CO 0.05 -0.29 0.01 0.08 -0.81 0.00 0.00 175.30 174.34 2cql s VAL 57 N 1.58 4.17 -0.03 7.11 1.01 0.08 -1.73 120.40 132.58 2cql s VAL 57 Ca 0.05 -0.24 0.03 0.00 0.00 0.00 0.00 61.98 61.81 2cql s VAL 57 Cb -0.16 -2.88 0.00 0.00 0.00 0.00 0.00 36.38 33.35 2cql s VAL 57 CO 0.03 0.44 -0.10 -1.81 0.00 0.00 0.00 175.10 173.66 2cql s ASP 58 N 0.79 1.41 0.26 3.32 1.11 -0.23 -2.07 116.67 121.27 2cql s ASP 58 Ca 0.01 -0.22 0.09 0.00 0.18 0.00 0.00 52.55 52.60 2cql s ASP 58 Cb -0.14 -0.44 -0.04 0.00 1.07 0.00 0.00 42.92 43.37 2cql s ASP 58 CO 0.02 0.07 0.08 -0.75 1.18 0.00 0.00 175.17 175.77 2cql s LYS 59 N 0.28 2.55 -0.97 8.23 2.36 -1.26 -1.89 119.74 129.03 2cql s LYS 59 Ca -0.05 -1.28 -0.24 0.00 -2.55 0.00 0.00 55.97 51.85 2cql s LYS 59 Cb -0.10 -2.32 -0.25 0.00 -1.05 0.00 0.00 37.83 34.11 2cql s LYS 59 CO 0.01 0.37 2.48 0.91 1.55 0.00 0.00 175.35 180.67 2cql n TRP 60 N -1.02 0.40 -1.49 4.03 7.02 -1.26 -4.69 117.44 120.43 2cql n TRP 60 Ca -0.07 0.27 -0.55 0.00 -1.02 0.00 0.00 57.50 56.13 2cql n TRP 60 Cb 0.59 -1.82 -0.08 0.00 -2.42 0.00 0.00 31.31 27.58 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 8.89 1.66 0.00 -5.99 8.01 -1.26 -4.55 117.44 124.19 2cql n TRP 61 Ca 0.65 0.48 0.00 0.00 -1.31 0.00 0.00 57.50 57.32 2cql n TRP 61 Cb 0.06 -2.45 0.00 0.00 -2.01 0.00 0.00 31.31 26.91 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 5.96 -0.19 2.42 6.99 0.00 -1.26 -4.67 105.19 114.44 2cql n GLY 62 Ca 0.39 0.48 -0.20 0.00 0.00 0.00 0.00 46.02 46.69 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 -3.39 -1.14 1.61 4.13 -1.26 -4.10 115.26 111.11 2cql n ASN 63 Ca 0.00 -0.58 -0.03 0.00 1.68 0.00 0.00 54.58 55.65 2cql n ASN 63 Cb 0.00 -0.72 0.07 0.00 -1.54 0.00 0.00 39.78 37.59 2cql n ASN 63 CO 0.00 0.00 0.00 0.54 0.28 0.00 0.00 177.26 178.08 2cql n ARG 64 N -3.86 1.57 0.08 3.52 5.12 -1.26 -3.96 116.66 117.87 2cql n ARG 64 Ca 0.09 -0.78 -0.05 0.00 -1.93 0.00 0.00 57.85 55.17 2cql n ARG 64 Cb 0.40 -1.45 -0.05 0.00 -1.16 0.00 0.00 32.46 30.20 2cql n ARG 64 CO 0.00 0.00 0.00 1.57 -1.93 0.00 0.00 177.63 177.27 2cql h LYS 65 N 0.54 0.00 -0.74 5.56 2.10 -1.94 -3.24 116.57 118.86 2cql h LYS 65 Ca 0.10 0.00 0.08 0.00 -2.00 0.00 0.00 60.65 58.83 2cql h LYS 65 Cb 1.26 0.00 -0.05 0.00 -0.90 0.00 0.00 32.23 32.54 2cql h LYS 65 CO 0.22 0.90 0.48 1.05 -2.00 0.00 0.00 179.45 180.11 2cql h GLU 66 N 0.00 0.68 -0.27 0.07 -0.00 -1.87 -2.00 114.58 111.18 2cql h GLU 66 Ca -0.01 -0.04 0.05 0.00 -0.00 0.00 0.00 59.36 59.36 2cql h GLU 66 Cb 1.61 -0.15 -0.05 0.00 -0.00 0.00 0.00 28.75 30.16 2cql h GLU 66 CO 0.12 0.45 -0.03 1.25 -0.00 0.00 0.00 179.01 180.79 2cql h LEU 67 N 0.70 -0.18 -0.45 3.06 6.46 -1.87 0.31 115.31 123.34 2cql h LEU 67 Ca 0.33 0.07 -0.06 0.00 -0.12 0.00 0.00 57.88 58.10 2cql h LEU 67 Cb 0.37 0.14 -0.02 0.00 -0.73 0.00 0.00 40.66 40.42 2cql h LEU 67 CO -0.12 -0.06 0.04 0.00 -0.62 0.00 0.00 178.44 177.69 2cql h ALA 68 N 1.25 0.60 -0.81 1.25 0.00 -1.56 -2.25 119.26 117.74 2cql h ALA 68 Ca 0.13 -0.25 -0.02 0.00 0.00 0.00 0.00 54.91 54.77 2cql h ALA 68 Cb 0.19 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.77 2cql h ALA 68 CO -0.25 0.35 0.43 1.15 0.00 0.00 0.00 179.25 180.93 2cql h THR 69 N 0.61 1.25 -0.54 0.00 2.02 -0.89 -2.00 112.91 113.36 2cql h THR 69 Ca 0.13 -0.64 -0.04 0.00 0.77 0.00 0.00 66.41 66.63 2cql h THR 69 Cb 0.44 0.18 -0.02 0.00 -1.74 0.00 0.00 68.15 67.00 2cql h THR 69 CO 0.02 0.28 0.16 0.58 0.37 0.00 0.00 175.52 176.93 2cql h VAL 70 N 1.14 1.23 -0.59 3.16 2.07 -0.26 -1.26 116.25 121.74 2cql h VAL 70 Ca 0.28 -0.79 -0.03 0.00 0.82 0.00 0.00 66.70 66.98 2cql h VAL 70 Cb 0.06 0.74 -0.03 0.00 -1.52 0.00 0.00 31.29 30.54 2cql h VAL 70 CO -0.04 0.29 0.25 0.03 0.02 0.00 0.00 177.57 178.12 2cql h ARG 71 N 0.74 0.85 0.06 1.57 3.08 -1.11 0.28 114.38 119.85 2cql h ARG 71 Ca 0.17 -0.12 -0.00 0.00 0.07 0.00 0.00 59.98 60.10 2cql h ARG 71 Cb 0.28 -0.15 0.00 0.00 0.08 0.00 0.00 29.97 30.18 2cql h ARG 71 CO -0.00 0.69 -0.03 1.15 -1.07 0.00 0.00 179.97 180.71 2cql h THR 72 N 0.85 1.25 -0.16 2.04 2.02 -1.07 -1.76 112.91 116.07 2cql h THR 72 Ca 0.20 -1.10 -0.02 0.00 0.77 0.00 0.00 66.41 66.27 2cql h THR 72 Cb 0.14 1.96 -0.01 0.00 -1.74 0.00 0.00 68.15 68.50 2cql h THR 72 CO -0.02 0.27 0.04 0.40 0.37 0.00 0.00 175.52 176.58 2cql h ILE 73 N -0.57 1.20 -0.90 3.11 2.04 -1.12 -2.17 117.51 119.11 2cql h ILE 73 Ca -0.01 -0.65 0.05 0.00 1.00 0.00 0.00 64.86 65.26 2cql h ILE 73 Cb 0.50 1.32 -0.06 0.00 -0.74 0.00 0.00 36.82 37.85 2cql h ILE 73 CO 0.01 0.20 0.57 0.00 0.00 0.00 0.00 178.15 178.93 2cql h SER 75 N 1.06 0.90 -0.14 0.00 0.87 -1.17 0.72 113.55 115.79 2cql h SER 75 Ca 0.38 -0.17 -0.00 0.00 -1.23 0.00 0.00 61.79 60.76 2cql h SER 75 Cb 0.11 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 61.83 2cql h SER 75 CO -0.15 0.83 0.09 0.45 -0.53 0.00 0.00 176.83 177.51 2cql h HIS 76 N 0.92 0.19 -0.12 2.24 -0.00 -0.71 0.25 115.15 117.91 2cql h HIS 76 Ca 0.22 -0.00 -0.02 0.00 -0.00 0.00 0.00 60.37 60.57 2cql h HIS 76 Cb 0.21 -0.06 -0.00 0.00 -0.00 0.00 0.00 27.41 27.55 2cql h HIS 76 CO 0.01 0.17 0.01 0.28 -0.00 0.00 0.00 177.93 178.41 2cql h VAL 77 N 0.16 1.23 -0.93 2.45 2.07 -1.19 -1.79 116.25 118.26 2cql h VAL 77 Ca 0.05 -0.74 -0.01 0.00 0.82 0.00 0.00 66.70 66.82 2cql h VAL 77 Cb 0.04 1.49 -0.04 0.00 -1.52 0.00 0.00 31.29 31.25 2cql h VAL 77 CO -0.01 0.22 0.55 1.56 0.02 0.00 0.00 177.57 179.91 2cql h GLN 78 N -0.03 1.26 -0.36 1.57 1.08 -0.77 -2.10 115.11 115.76 2cql h GLN 78 Ca 0.04 -0.12 -0.07 0.00 -1.45 0.00 0.00 58.65 57.04 2cql h GLN 78 Cb 0.32 -0.26 -0.02 0.00 -0.05 0.00 0.00 27.48 27.47 2cql h GLN 78 CO 0.00 0.89 -0.09 -0.97 -0.95 0.00 0.00 178.83 177.71 2cql h ASN 79 N 1.28 0.59 -0.29 1.46 -0.73 -0.40 -2.16 115.58 115.33 2cql h ASN 79 Ca 0.33 -0.15 -0.03 0.00 1.87 0.00 0.00 56.30 58.31 2cql h ASN 79 Cb -0.04 -0.16 -0.01 0.00 0.27 0.00 0.00 38.32 38.38 2cql h ASN 79 CO -0.06 0.72 0.05 0.24 -0.37 0.00 0.00 177.43 178.01 2cql h MET 80 N 0.57 0.48 0.15 6.67 2.86 -0.68 -1.12 114.93 123.85 2cql h MET 80 Ca 0.11 -0.13 -0.01 0.00 -2.06 0.00 0.00 59.70 57.61 2cql h MET 80 Cb 0.49 -0.06 0.00 0.00 0.06 0.00 0.00 31.60 32.10 2cql h MET 80 CO 0.03 0.58 -0.07 0.82 1.06 0.00 0.00 176.91 179.33 2cql h ILE 81 N 0.30 0.90 -0.47 -1.22 2.04 -1.26 -0.41 117.51 117.39 2cql h ILE 81 Ca 0.09 -0.20 0.03 0.00 1.00 0.00 0.00 64.86 65.78 2cql h ILE 81 Cb 0.34 1.02 -0.03 0.00 -0.74 0.00 0.00 36.82 37.41 2cql h ILE 81 CO 0.01 0.05 0.31 0.50 0.00 0.00 0.00 178.15 179.02 2cql h LYS 82 N -0.30 0.51 -0.14 2.37 3.64 -1.39 0.20 116.57 121.46 2cql h LYS 82 Ca -0.02 -0.03 -0.20 0.00 -1.27 0.00 0.00 60.65 59.13 2cql h LYS 82 Cb 0.24 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 31.94 2cql h LYS 82 CO 0.03 0.34 -0.71 0.78 -2.27 0.00 0.00 179.45 177.62 2cql h GLY 83 N 0.52 0.66 0.87 5.01 0.00 -0.86 0.67 103.07 109.95 2cql h GLY 83 Ca 0.19 -0.90 0.00 0.00 0.00 0.00 0.00 47.33 46.62 2cql h GLY 83 CO -0.05 0.80 -0.20 3.33 0.00 0.00 0.00 176.54 180.43 2cql n VAL 84 N -3.90 0.00 -0.00 4.60 0.24 -0.19 -3.36 118.33 115.71 2cql n VAL 84 Ca -0.05 -0.06 0.03 0.00 -2.04 0.00 0.00 64.34 62.22 2cql n VAL 84 Cb 0.70 0.04 -0.05 0.00 -1.47 0.00 0.00 33.84 33.06 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 -1.02 0.02 -3.79 3.34 -2.24 0.63 -0.06 114.28 111.16 2cql n THR 85 Ca 0.12 -0.16 -0.25 0.00 -2.27 0.00 0.00 64.05 61.49 2cql n THR 85 Cb 0.31 0.30 -0.17 0.00 -2.10 0.00 0.00 70.33 68.67 2cql n THR 85 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2cql s LEU 86 N -3.50 0.90 0.00 3.22 1.43 0.23 -4.87 118.68 116.10 2cql s LEU 86 Ca -0.02 -0.34 0.00 0.00 -1.03 0.00 0.00 54.13 52.74 2cql s LEU 86 Cb 0.04 -0.58 0.00 0.00 0.03 0.00 0.00 46.19 45.68 2cql s LEU 86 CO 0.28 -0.21 0.00 0.61 0.23 0.00 0.00 176.35 177.26 2cql n GLY 87 N 5.07 1.76 3.23 -3.19 0.00 -1.26 -4.36 105.19 106.44 2cql n GLY 87 Ca -0.09 0.50 -0.13 0.00 0.00 0.00 0.00 46.02 46.31 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 -4.00 -0.38 -0.47 1.61 0.01 -1.24 -4.80 113.70 104.43 2cql s SER 88 Ca 0.00 0.72 0.03 0.00 1.31 0.00 0.00 55.95 58.01 2cql s SER 88 Cb 0.00 0.70 0.16 0.00 0.21 0.00 0.00 66.02 67.09 2cql s SER 88 CO 0.00 -0.14 0.34 -0.83 0.41 0.00 0.00 173.24 173.03 2cql s GLY 89 N 0.44 1.60 -0.05 3.44 0.00 -1.21 -4.88 107.32 106.66 2cql s GLY 89 Ca -0.02 -2.70 -0.30 0.00 0.00 0.00 0.00 44.72 41.70 2cql s GLY 89 CO -0.02 1.81 1.48 2.56 0.00 0.00 0.00 173.10 178.93 2cql s PRO 90 N -0.09 4.23 -0.77 2.90 0.04 -1.26 -4.79 135.00 135.25 2cql s PRO 90 Ca 0.27 2.01 -0.24 0.00 0.04 0.00 0.00 61.00 63.08 2cql s PRO 90 Cb -0.05 -3.76 -0.17 0.00 0.04 0.00 0.00 34.50 30.56 2cql s PRO 90 CO -0.14 -0.71 2.43 0.43 0.04 0.00 0.00 177.00 179.05 2cql n SER 91 N 6.27 1.12 -4.77 6.66 7.64 -1.26 -4.89 113.62 124.39 2cql n SER 91 Ca 0.15 -0.69 -0.39 0.00 1.01 0.00 0.00 58.87 58.95 2cql n SER 91 Cb 0.43 -1.30 -0.05 0.00 -1.01 0.00 0.00 64.21 62.28 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 9.10 7.20 0.00 6.43 0.15 -1.26 -5.26 113.70 130.06 2cql s SER 92 Ca 1.10 2.07 0.00 0.00 0.70 0.00 0.00 55.95 59.82 2cql s SER 92 Cb -0.48 -2.60 0.00 0.00 -1.71 0.00 0.00 66.02 61.22 2cql s SER 92 CO 0.30 -0.18 0.00 0.61 1.20 0.00 0.00 173.24 175.18