#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 -0.59 0.27 1.61 1.04 -1.26 -5.15 113.70 109.63 2cql s SER -5 Ca 0.00 0.81 -0.30 0.00 0.48 0.00 0.00 55.95 56.94 2cql s SER -5 Cb 0.00 1.65 -0.10 0.00 0.10 0.00 0.00 66.02 67.67 2cql s SER -5 CO 0.00 -0.11 1.48 -0.94 0.98 0.00 0.00 173.24 174.65 2cql s SER -4 N 2.41 6.56 -0.07 7.02 1.04 -1.26 -4.97 113.70 124.43 2cql s SER -4 Ca -0.03 2.77 -0.05 0.00 0.48 0.00 0.00 55.95 59.13 2cql s SER -4 Cb -0.06 -2.63 -0.02 0.00 0.10 0.00 0.00 66.02 63.41 2cql s SER -4 CO -0.17 -0.77 -0.10 0.61 0.98 0.00 0.00 173.24 173.79 2cql n GLY -3 N 2.02 -0.74 3.70 7.32 0.00 -1.26 -4.90 105.19 111.33 2cql n GLY -3 Ca 0.06 -0.09 -0.42 0.00 0.00 0.00 0.00 46.02 45.57 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 -4.69 6.94 0.11 1.61 1.04 -1.26 -4.99 113.70 112.46 2cql s SER -2 Ca -0.08 2.11 -0.30 0.00 0.48 0.00 0.00 55.95 58.15 2cql s SER -2 Cb 0.01 -2.57 -0.06 0.00 0.10 0.00 0.00 66.02 63.50 2cql s SER -2 CO 0.12 -0.61 1.08 -0.94 0.98 0.00 0.00 173.24 173.87 2cql s SER -1 N 1.37 7.29 0.84 7.02 1.04 -1.26 -5.03 113.70 124.97 2cql s SER -1 Ca 0.61 1.95 -0.11 0.00 0.48 0.00 0.00 55.95 58.88 2cql s SER -1 Cb -0.31 -2.59 0.10 0.00 0.10 0.00 0.00 66.02 63.31 2cql s SER -1 CO 0.28 -0.25 1.09 -0.83 0.98 0.00 0.00 173.24 174.51 2cql s GLY 0 N 0.33 1.64 0.00 7.32 0.00 -1.26 -4.99 107.32 110.36 2cql s GLY 0 Ca 0.51 0.02 0.00 0.00 0.00 0.00 0.00 44.72 45.25 2cql s GLY 0 CO 0.32 0.45 0.52 1.03 0.00 0.00 0.00 173.10 175.42 2cql n MET 1 N -3.70 0.42 -3.98 2.90 0.00 -1.26 -5.06 117.12 106.45 2cql n MET 1 Ca 0.08 -0.65 -0.25 0.00 0.00 0.00 0.00 57.70 56.87 2cql n MET 1 Cb 0.55 -0.81 -0.04 0.00 0.00 0.00 0.00 33.22 32.91 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 -0.26 2.30 -1.18 0.03 -0.14 -1.26 -5.05 119.74 114.18 2cql s LYS 2 Ca 0.00 -1.87 -0.06 0.00 -1.36 0.00 0.00 55.97 52.68 2cql s LYS 2 Cb 0.00 -2.07 0.24 0.00 -1.68 0.00 0.00 37.83 34.32 2cql s LYS 2 CO 0.00 -0.30 1.76 0.25 -0.76 0.00 0.00 175.35 176.30 2cql n THR 3 N -1.46 5.01 -4.01 2.17 -2.24 -1.26 -4.91 114.28 107.57 2cql n THR 3 Ca -0.01 -5.18 -0.33 0.00 -2.27 0.00 0.00 64.05 56.25 2cql n THR 3 Cb 0.64 -2.14 -0.15 0.00 -2.10 0.00 0.00 70.33 66.58 2cql n THR 3 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 2cql s ILE 4 N -1.52 2.46 0.34 2.28 -1.09 -1.26 -5.08 121.20 117.33 2cql s ILE 4 Ca 0.37 -1.56 -0.12 0.00 -2.23 0.00 0.00 60.65 57.11 2cql s ILE 4 Cb 0.09 -2.44 0.05 0.00 -1.58 0.00 0.00 42.46 38.58 2cql s ILE 4 CO 0.03 -0.07 0.65 0.00 -1.23 0.00 0.00 174.94 174.33 2cql n LEU 5 N 4.50 0.00 -4.96 2.97 -0.00 -1.26 -5.06 117.00 113.18 2cql n LEU 5 Ca -0.13 -2.23 -0.23 0.00 -0.00 0.00 0.00 56.01 53.42 2cql n LEU 5 Cb 0.42 3.19 0.02 0.00 -0.00 0.00 0.00 43.42 47.05 2cql n LEU 5 CO 0.23 -0.72 0.17 -0.94 -0.00 0.00 0.00 177.39 176.13 2cql s SER 6 N -2.78 4.90 0.11 1.45 1.04 -1.26 -5.15 113.70 112.02 2cql s SER 6 Ca 0.15 -1.00 0.05 0.00 0.48 0.00 0.00 55.95 55.62 2cql s SER 6 Cb -0.04 0.23 -0.04 0.00 0.10 0.00 0.00 66.02 66.28 2cql s SER 6 CO 0.11 -1.15 -0.12 0.54 0.98 0.00 0.00 173.24 173.60 2cql s ASN 7 N -4.43 1.75 -0.06 7.02 2.20 -1.26 -4.76 114.94 115.40 2cql s ASN 7 Ca 0.48 -0.81 0.03 0.00 -0.94 0.00 0.00 52.86 51.62 2cql s ASN 7 Cb -0.04 -0.03 -0.02 0.00 -2.00 0.00 0.00 41.25 39.15 2cql s ASN 7 CO 0.30 -0.20 -0.14 -1.10 -2.94 0.00 0.00 177.10 173.02 2cql s GLN 8 N -2.72 2.61 0.22 3.55 -0.21 -0.77 -5.02 119.66 117.32 2cql s GLN 8 Ca 0.07 -0.69 0.11 0.00 0.02 0.00 0.00 55.36 54.88 2cql s GLN 8 Cb -0.04 -2.42 -0.05 0.00 1.00 0.00 0.00 33.01 31.51 2cql s GLN 8 CO 0.02 0.58 -0.22 0.95 -2.12 0.00 0.00 175.29 174.50 2cql s THR 9 N -0.62 2.34 0.09 -0.19 -4.23 -1.26 0.43 115.64 112.20 2cql s THR 9 Ca 0.09 -2.17 0.09 0.00 -1.18 0.00 0.00 61.69 58.52 2cql s THR 9 Cb -0.11 -2.17 -0.03 0.00 1.34 0.00 0.00 72.50 71.53 2cql s THR 9 CO 0.01 -0.25 -0.23 -0.69 -0.54 0.00 0.00 174.62 172.92 2cql s VAL 10 N -2.05 1.90 -0.00 2.29 1.01 0.10 -4.93 120.40 118.73 2cql s VAL 10 Ca 0.24 -1.50 0.02 0.00 0.00 0.00 0.00 61.98 60.74 2cql s VAL 10 Cb -0.06 -1.69 -0.03 0.00 0.00 0.00 0.00 36.38 34.59 2cql s VAL 10 CO 0.11 0.10 -0.04 -0.62 0.00 0.00 0.00 175.10 174.65 2cql s ASP 11 N -1.70 4.80 -0.05 3.32 2.15 -1.26 -2.09 116.67 121.83 2cql s ASP 11 Ca 0.09 -0.09 0.06 0.00 0.43 0.00 0.00 52.55 53.04 2cql s ASP 11 Cb -0.10 -1.18 -0.01 0.00 -0.30 0.00 0.00 42.92 41.34 2cql s ASP 11 CO 0.04 0.29 -0.23 -0.63 -0.17 0.00 0.00 175.17 174.47 2cql s ILE 12 N -1.01 1.87 0.00 4.11 1.01 -1.18 -4.99 121.20 121.01 2cql s ILE 12 Ca 0.17 -0.96 0.00 0.00 0.00 0.00 0.00 60.65 59.86 2cql s ILE 12 Cb -0.11 -1.59 0.00 0.00 0.01 0.00 0.00 42.46 40.77 2cql s ILE 12 CO 0.08 0.52 0.00 -0.81 0.00 0.00 0.00 174.94 174.73 2cql n PRO 13 N 3.03 -0.41 -0.03 2.79 -0.04 -1.26 -4.69 135.00 134.38 2cql n PRO 13 Ca -0.18 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.32 2cql n PRO 13 Cb 0.52 0.00 -0.14 0.00 -0.04 0.00 0.00 33.50 33.84 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 -1.06 0.77 -0.50 0.54 2.13 -1.26 -4.31 120.64 116.95 2cql n GLU 14 Ca 0.00 -0.12 0.03 0.00 0.66 0.00 0.00 57.16 57.73 2cql n GLU 14 Cb 0.00 -1.44 0.22 0.00 0.27 0.00 0.00 31.44 30.48 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 -2.31 3.58 -3.89 4.31 6.94 -1.26 -4.85 115.26 117.78 2cql n ASN 15 Ca -0.11 -2.52 -0.11 0.00 -0.02 0.00 0.00 54.58 51.81 2cql n ASN 15 Cb 0.67 -0.61 -0.12 0.00 -2.36 0.00 0.00 39.78 37.36 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 -1.95 0.04 -0.07 3.53 1.01 -1.26 -4.39 120.40 117.31 2cql s VAL 16 Ca 0.30 -0.34 0.04 0.00 0.00 0.00 0.00 61.98 61.98 2cql s VAL 16 Cb 0.23 -0.18 -0.00 0.00 0.00 0.00 0.00 36.38 36.43 2cql s VAL 16 CO 0.09 -0.19 -0.20 -1.81 0.00 0.00 0.00 175.10 172.99 2cql s ASP 17 N -0.57 2.55 -0.06 3.32 1.11 -0.75 -4.76 116.67 117.51 2cql s ASP 17 Ca -0.06 -0.44 0.03 0.00 0.18 0.00 0.00 52.55 52.26 2cql s ASP 17 Cb -0.04 -0.95 0.01 0.00 1.07 0.00 0.00 42.92 43.00 2cql s ASP 17 CO -0.00 0.15 -0.15 -0.63 1.18 0.00 0.00 175.17 175.72 2cql s ILE 18 N 0.23 1.30 -0.19 0.77 1.09 -1.26 0.33 121.20 123.47 2cql s ILE 18 Ca -0.11 -0.60 -0.04 0.00 -1.10 0.00 0.00 60.65 58.80 2cql s ILE 18 Cb -0.15 -1.15 -0.02 0.00 -1.06 0.00 0.00 42.46 40.08 2cql s ILE 18 CO 0.05 0.39 -0.04 -0.89 -0.10 0.00 0.00 174.94 174.35 2cql s THR 19 N 0.39 3.62 -0.28 2.92 2.01 0.09 -4.97 115.64 119.43 2cql s THR 19 Ca -0.11 -0.43 -0.11 0.00 0.31 0.00 0.00 61.69 61.35 2cql s THR 19 Cb -0.14 -2.62 -0.05 0.00 0.01 0.00 0.00 72.50 69.70 2cql s THR 19 CO 0.04 0.44 0.21 -0.76 -0.69 0.00 0.00 174.62 173.86 2cql s LEU 20 N 1.03 4.02 -0.33 4.42 1.43 -1.26 -1.66 118.68 126.34 2cql s LEU 20 Ca 0.01 0.03 -0.00 0.00 -1.03 0.00 0.00 54.13 53.14 2cql s LEU 20 Cb -0.15 -2.16 0.10 0.00 0.03 0.00 0.00 46.19 44.02 2cql s LEU 20 CO 0.01 -0.06 0.11 -0.54 0.23 0.00 0.00 176.35 176.09 2cql s LYS 21 N 1.79 0.81 5.14 1.70 1.02 -0.84 -5.03 119.74 124.33 2cql s LYS 21 Ca 0.08 -1.22 0.00 0.00 0.02 0.00 0.00 55.97 54.85 2cql s LYS 21 Cb -0.16 -2.08 0.00 0.00 -0.52 0.00 0.00 37.83 35.07 2cql s LYS 21 CO 0.11 -1.01 0.00 0.41 -0.92 0.00 0.00 175.35 173.94 2cql n GLY 22 N 4.67 0.95 0.55 -3.33 0.00 -1.26 -0.85 105.19 105.92 2cql n GLY 22 Ca -0.00 0.45 0.08 0.00 0.00 0.00 0.00 46.02 46.55 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 2.39 -4.58 1.61 1.74 -1.26 -4.98 116.66 111.58 2cql n ARG 23 Ca 0.00 -2.61 -0.33 0.00 -0.77 0.00 0.00 57.85 54.13 2cql n ARG 23 Cb 0.00 -1.64 -0.14 0.00 -1.02 0.00 0.00 32.46 29.66 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 -2.58 3.08 -0.29 0.55 2.01 -0.03 -0.86 115.64 117.52 2cql s THR 24 Ca 0.35 -0.64 -0.08 0.00 0.31 0.00 0.00 61.69 61.63 2cql s THR 24 Cb 0.28 -2.31 -0.01 0.00 0.01 0.00 0.00 72.50 70.47 2cql s THR 24 CO 0.07 0.51 0.11 -0.69 -0.69 0.00 0.00 174.62 173.93 2cql s VAL 25 N 0.59 4.35 -0.15 3.82 1.01 0.11 -1.98 120.40 128.15 2cql s VAL 25 Ca -0.07 -0.44 -0.04 0.00 0.00 0.00 0.00 61.98 61.43 2cql s VAL 25 Cb -0.15 -3.18 -0.03 0.00 0.00 0.00 0.00 36.38 33.01 2cql s VAL 25 CO 0.03 0.13 -0.02 -0.63 0.00 0.00 0.00 175.10 174.62 2cql s ILE 26 N 1.58 4.07 -0.06 2.22 1.01 -0.66 -0.54 121.20 128.82 2cql s ILE 26 Ca 0.04 -0.30 0.04 0.00 0.00 0.00 0.00 60.65 60.44 2cql s ILE 26 Cb -0.17 -2.78 0.00 0.00 0.01 0.00 0.00 42.46 39.52 2cql s ILE 26 CO 0.05 0.50 -0.19 -0.69 0.00 0.00 0.00 174.94 174.61 2cql s VAL 27 N 0.26 1.59 -0.08 2.92 1.01 0.42 -0.73 120.40 125.79 2cql s VAL 27 Ca -0.02 -0.78 0.04 0.00 0.00 0.00 0.00 61.98 61.22 2cql s VAL 27 Cb -0.14 -1.38 0.00 0.00 0.00 0.00 0.00 36.38 34.87 2cql s VAL 27 CO 0.02 0.45 -0.20 -0.75 0.00 0.00 0.00 175.10 174.63 2cql s LYS 28 N 0.22 2.45 0.14 2.72 2.20 0.15 -1.12 119.74 126.52 2cql s LYS 28 Ca -0.10 -0.71 0.01 0.00 -0.36 0.00 0.00 55.97 54.81 2cql s LYS 28 Cb -0.14 -1.93 -0.04 0.00 -1.51 0.00 0.00 37.83 34.20 2cql s LYS 28 CO 0.04 0.16 0.01 0.20 -0.36 0.00 0.00 175.35 175.40 2cql s GLY 29 N 0.36 1.05 0.00 5.54 0.00 0.18 -1.81 107.32 112.63 2cql s GLY 29 Ca -0.15 -1.50 0.13 0.00 0.00 0.00 0.00 44.72 43.21 2cql s GLY 29 CO 0.06 -1.45 1.22 -1.55 0.00 0.00 0.00 173.10 171.38 2cql n PRO 30 N -0.15 0.49 0.00 2.90 -0.04 -1.02 -1.84 135.00 135.34 2cql n PRO 30 Ca -0.07 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.40 2cql n PRO 30 Cb 0.63 -1.43 -0.01 0.00 -0.04 0.00 0.00 33.50 32.65 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 -0.93 4.77 0.00 0.54 5.12 0.39 -5.01 116.66 121.55 2cql n ARG 31 Ca 0.10 -0.13 0.00 0.00 -1.93 0.00 0.00 57.85 55.89 2cql n ARG 31 Cb 0.05 -0.72 0.00 0.00 -1.16 0.00 0.00 32.46 30.63 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 0.89 1.26 3.09 -0.13 0.00 -0.77 -4.87 105.19 104.67 2cql n GLY 32 Ca 0.01 -1.28 -0.30 0.00 0.00 0.00 0.00 46.02 44.45 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 -1.95 1.72 -0.04 2.61 2.01 -1.26 -0.65 115.64 118.09 2cql s THR 33 Ca 0.00 -0.76 0.04 0.00 0.31 0.00 0.00 61.69 61.28 2cql s THR 33 Cb 0.00 -1.56 -0.00 0.00 0.01 0.00 0.00 72.50 70.94 2cql s THR 33 CO 0.00 0.48 -0.17 -0.76 -0.69 0.00 0.00 174.62 173.49 2cql s LEU 34 N 1.07 1.93 0.13 4.42 1.43 -0.27 -5.02 118.68 122.36 2cql s LEU 34 Ca -0.03 -0.34 0.05 0.00 -1.03 0.00 0.00 54.13 52.79 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 0.16 -0.13 0.00 0.23 0.00 0.00 176.35 176.57 2cql s ARG 35 N -0.02 1.02 -0.02 1.70 1.70 -1.26 -0.44 118.95 121.62 2cql s ARG 35 Ca -0.02 -1.29 -0.06 0.00 -0.47 0.00 0.00 55.73 53.89 2cql s ARG 35 Cb -0.11 -0.79 0.01 0.00 -0.57 0.00 0.00 34.95 33.49 2cql s ARG 35 CO 0.02 0.14 0.13 0.50 -1.08 0.00 0.00 175.30 175.00 2cql s ARG 36 N -2.96 0.34 -0.12 3.89 6.06 0.30 -5.00 118.95 121.46 2cql s ARG 36 Ca 0.11 -0.16 0.02 0.00 -2.50 0.00 0.00 55.73 53.19 2cql s ARG 36 Cb -0.03 0.15 0.01 0.00 0.06 0.00 0.00 34.95 35.14 2cql s ARG 36 CO 0.02 -0.07 -0.18 0.34 -2.50 0.00 0.00 175.30 172.91 2cql s ASP 37 N -0.78 2.70 -0.49 -2.12 2.15 -1.26 0.05 116.67 116.92 2cql s ASP 37 Ca -0.09 -0.50 0.04 0.00 0.43 0.00 0.00 52.55 52.44 2cql s ASP 37 Cb -0.05 -1.23 0.42 0.00 -0.30 0.00 0.00 42.92 41.76 2cql s ASP 37 CO 0.01 0.04 1.28 0.49 -0.17 0.00 0.00 175.17 176.81 2cql n PHE 38 N 4.17 3.27 -0.07 -5.34 3.01 -0.04 -4.76 117.46 117.70 2cql n PHE 38 Ca -0.19 -2.89 -0.16 0.00 1.01 0.00 0.00 57.45 55.22 2cql n PHE 38 Cb 0.51 -0.31 -0.13 0.00 -0.01 0.00 0.00 39.48 39.54 2cql n PHE 38 CO 0.00 0.00 0.00 -2.95 1.01 0.00 0.00 176.76 174.82 2cql h ASN 39 N 2.58 0.03 0.00 4.37 -1.07 -1.96 -3.28 115.58 116.24 2cql h ASN 39 Ca 0.36 -0.92 0.00 0.00 0.07 0.00 0.00 56.30 55.81 2cql h ASN 39 Cb 0.86 -0.01 0.00 0.00 -2.07 0.00 0.00 38.32 37.10 2cql h ASN 39 CO 0.95 1.10 0.35 1.12 0.07 0.00 0.00 177.43 181.01 2cql h HIS 40 N -0.96 0.00 -3.74 4.14 2.07 -1.97 -3.39 115.15 111.30 2cql h HIS 40 Ca -0.06 0.00 -0.69 0.00 -2.85 0.00 0.00 60.37 56.77 2cql h HIS 40 Cb 1.09 0.00 -0.20 0.00 2.57 0.00 0.00 27.41 30.87 2cql h HIS 40 CO 0.25 0.00 -0.71 0.42 -3.07 0.00 0.00 177.93 174.81 2cql s ILE 41 N -3.73 3.56 -0.63 6.12 1.01 -1.24 -5.08 121.20 121.22 2cql s ILE 41 Ca -0.02 -0.53 -0.17 0.00 0.00 0.00 0.00 60.65 59.93 2cql s ILE 41 Cb 0.06 -2.44 0.14 0.00 0.01 0.00 0.00 42.46 40.23 2cql s ILE 41 CO 0.19 0.60 0.64 0.20 0.00 0.00 0.00 174.94 176.57 2cql s ASN 42 N -0.77 6.31 0.35 3.58 0.01 -1.26 -4.94 114.94 118.21 2cql s ASN 42 Ca 0.12 -1.85 0.02 0.00 -0.71 0.00 0.00 52.86 50.44 2cql s ASN 42 Cb -0.11 -2.25 -0.01 0.00 0.41 0.00 0.00 41.25 39.29 2cql s ASN 42 CO 0.01 -0.90 0.08 1.33 -1.51 0.00 0.00 177.10 176.11 2cql n VAL 43 N 5.13 0.00 -4.94 1.60 0.24 -1.26 -4.91 118.33 114.18 2cql n VAL 43 Ca -0.06 -1.90 -0.33 0.00 -2.04 0.00 0.00 64.34 60.02 2cql n VAL 43 Cb 0.42 0.57 -0.15 0.00 -1.47 0.00 0.00 33.84 33.22 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 -3.32 3.11 0.01 7.34 0.41 -0.70 -5.05 118.70 120.50 2cql s GLU 44 Ca 0.11 -0.75 -0.03 0.00 -0.41 0.00 0.00 54.97 53.88 2cql s GLU 44 Cb 0.01 -2.47 -0.01 0.00 -1.78 0.00 0.00 34.13 29.87 2cql s GLU 44 CO 0.08 0.28 0.05 -0.51 -0.49 0.00 0.00 175.26 174.67 2cql s LEU 45 N 0.15 1.89 0.05 1.80 1.43 -1.26 0.54 118.68 123.28 2cql s LEU 45 Ca -0.09 -0.29 -0.08 0.00 -1.03 0.00 0.00 54.13 52.63 2cql s LEU 45 Cb -0.15 0.36 -0.00 0.00 0.03 0.00 0.00 46.19 46.42 2cql s LEU 45 CO 0.06 -0.29 0.17 -0.44 0.23 0.00 0.00 176.35 176.07 2cql s SER 46 N -1.23 0.09 -0.16 2.29 0.01 -0.28 -4.96 113.70 109.46 2cql s SER 46 Ca -0.13 -0.47 -0.06 0.00 1.31 0.00 0.00 55.95 56.60 2cql s SER 46 Cb -0.08 0.29 -0.04 0.00 0.21 0.00 0.00 66.02 66.40 2cql s SER 46 CO 0.00 -0.58 0.05 -0.22 0.41 0.00 0.00 173.24 172.89 2cql s LEU 47 N -2.27 3.76 -0.02 2.44 2.96 -1.26 -0.62 118.68 123.67 2cql s LEU 47 Ca -0.03 0.11 0.02 0.00 -0.22 0.00 0.00 54.13 54.01 2cql s LEU 47 Cb 0.00 -1.93 0.01 0.00 0.50 0.00 0.00 46.19 44.77 2cql s LEU 47 CO -0.06 0.23 -0.06 -0.76 -1.32 0.00 0.00 176.35 174.39 2cql s LEU 48 N 0.00 1.74 -0.41 -0.68 1.43 -0.84 -4.92 118.68 114.99 2cql s LEU 48 Ca 0.05 -0.13 0.09 0.00 -1.03 0.00 0.00 54.13 53.11 2cql s LEU 48 Cb -0.12 -0.41 0.29 0.00 0.03 0.00 0.00 46.19 45.99 2cql s LEU 48 CO 0.01 0.03 0.77 0.61 0.23 0.00 0.00 176.35 178.00 2cql n GLY 49 N 3.37 2.17 0.12 -3.19 0.00 -1.26 -0.76 105.19 105.64 2cql n GLY 49 Ca -0.18 -1.00 -0.13 0.00 0.00 0.00 0.00 46.02 44.71 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 3.49 -0.19 0.00 1.61 3.11 -1.97 -3.41 116.57 119.21 2cql h LYS 50 Ca 0.01 0.01 0.00 0.00 -2.81 0.00 0.00 60.65 57.86 2cql h LYS 50 Cb 0.98 0.04 0.00 0.00 -1.00 0.00 0.00 32.23 32.25 2cql h LYS 50 CO 0.39 0.10 -0.74 0.36 -2.81 0.00 0.00 179.45 176.75 2cql n LYS 51 N -5.05 2.87 -4.06 1.90 0.00 -1.26 -5.10 118.16 107.45 2cql n LYS 51 Ca -0.09 0.00 -0.10 0.00 -0.00 0.00 0.00 58.31 58.12 2cql n LYS 51 Cb 0.20 -0.87 -0.07 0.00 -0.00 0.00 0.00 35.03 34.29 2cql n LYS 51 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.40 175.81 2cql s LYS 52 N -1.72 1.34 -0.37 -1.58 -2.85 -1.26 -5.09 119.74 108.21 2cql s LYS 52 Ca 0.00 -1.36 -0.27 0.00 -1.00 0.00 0.00 55.97 53.34 2cql s LYS 52 Cb 0.00 0.38 -0.05 0.00 -2.06 0.00 0.00 37.83 36.10 2cql s LYS 52 CO 0.00 -0.51 2.26 0.15 0.10 0.00 0.00 175.35 177.35 2cql s LYS 53 N -4.05 2.65 0.07 1.78 1.02 -1.26 -4.28 119.74 115.66 2cql s LYS 53 Ca 0.27 1.63 0.09 0.00 0.02 0.00 0.00 55.97 57.98 2cql s LYS 53 Cb 0.03 -4.46 -0.03 0.00 -0.52 0.00 0.00 37.83 32.85 2cql s LYS 53 CO 0.08 -2.66 -0.25 1.03 -0.92 0.00 0.00 175.35 172.63 2cql s ARG 54 N 7.21 1.60 -0.14 1.68 0.52 0.07 -3.07 118.95 126.81 2cql s ARG 54 Ca 0.96 -1.13 0.00 0.00 -0.52 0.00 0.00 55.73 55.04 2cql s ARG 54 Cb -0.24 -1.84 -0.01 0.00 0.52 0.00 0.00 34.95 33.39 2cql s ARG 54 CO 0.30 0.46 -0.15 -1.17 0.02 0.00 0.00 175.30 174.77 2cql s LEU 55 N -1.44 2.56 -0.28 2.53 2.96 -0.89 -2.00 118.68 122.13 2cql s LEU 55 Ca 0.11 -0.41 -0.13 0.00 -0.22 0.00 0.00 54.13 53.48 2cql s LEU 55 Cb -0.10 -1.57 -0.04 0.00 0.50 0.00 0.00 46.19 44.97 2cql s LEU 55 CO 0.03 0.13 0.27 -0.60 -1.32 0.00 0.00 176.35 174.86 2cql s ARG 56 N 0.57 3.98 -0.24 1.98 3.52 0.21 0.02 118.95 128.99 2cql s ARG 56 Ca -0.09 -0.16 -0.07 0.00 -0.13 0.00 0.00 55.73 55.28 2cql s ARG 56 Cb -0.16 -3.66 -0.03 0.00 -1.56 0.00 0.00 34.95 29.55 2cql s ARG 56 CO 0.04 -0.22 0.06 0.08 -0.81 0.00 0.00 175.30 174.45 2cql s VAL 57 N 1.89 4.29 -0.21 7.11 1.01 0.17 -1.13 120.40 133.53 2cql s VAL 57 Ca 0.10 -0.18 -0.03 0.00 0.00 0.00 0.00 61.98 61.87 2cql s VAL 57 Cb -0.16 -2.99 -0.01 0.00 0.00 0.00 0.00 36.38 33.22 2cql s VAL 57 CO 0.11 0.35 -0.06 -1.81 0.00 0.00 0.00 175.10 173.69 2cql s ASP 58 N 1.50 4.23 0.55 3.32 1.01 0.19 -1.85 116.67 125.62 2cql s ASP 58 Ca 0.06 -0.40 -0.02 0.00 0.71 0.00 0.00 52.55 52.90 2cql s ASP 58 Cb -0.15 -1.72 0.02 0.00 1.01 0.00 0.00 42.92 42.09 2cql s ASP 58 CO 0.03 -0.01 0.81 -1.59 0.21 0.00 0.00 175.17 174.62 2cql s LYS 59 N 1.39 2.71 0.99 8.23 0.00 -1.26 -1.71 119.74 130.08 2cql s LYS 59 Ca 0.05 -0.47 -0.14 0.00 0.00 0.00 0.00 55.97 55.41 2cql s LYS 59 Cb -0.14 -2.42 0.07 0.00 0.00 0.00 0.00 37.83 35.34 2cql s LYS 59 CO -0.03 -0.67 0.38 0.91 0.00 0.00 0.00 175.35 175.94 2cql n TRP 60 N -2.40 -1.31 -3.13 1.78 7.02 -1.26 -4.80 117.44 113.33 2cql n TRP 60 Ca 0.05 0.21 -0.27 0.00 -1.02 0.00 0.00 57.50 56.48 2cql n TRP 60 Cb 0.59 -1.74 -0.06 0.00 -2.42 0.00 0.00 31.31 27.68 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 -3.86 3.80 0.00 -5.99 8.01 -1.26 -4.70 117.44 113.43 2cql n TRP 61 Ca 0.06 -4.05 0.00 0.00 -1.31 0.00 0.00 57.50 52.19 2cql n TRP 61 Cb 0.55 -0.51 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 0.20 3.30 1.35 6.99 0.00 -1.26 -4.77 105.19 111.01 2cql n GLY 62 Ca 0.30 -0.10 -0.08 0.00 0.00 0.00 0.00 46.02 46.15 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 -2.11 -0.50 1.61 3.02 -1.26 -4.76 115.26 111.26 2cql n ASN 63 Ca 0.00 -0.23 0.00 0.00 -0.03 0.00 0.00 54.58 54.33 2cql n ASN 63 Cb 0.00 -0.35 0.02 0.00 -0.61 0.00 0.00 39.78 38.84 2cql n ASN 63 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 2cql n ARG 64 N -1.58 1.18 0.09 3.52 1.74 -1.26 -3.74 116.66 116.60 2cql n ARG 64 Ca 0.04 -0.15 -0.07 0.00 -0.77 0.00 0.00 57.85 56.90 2cql n ARG 64 Cb 0.16 -1.47 0.06 0.00 -1.02 0.00 0.00 32.46 30.18 2cql n ARG 64 CO 0.00 0.00 0.00 1.57 -1.52 0.00 0.00 177.63 177.68 2cql h LYS 65 N 0.20 0.20 -0.95 5.56 2.10 -1.97 -3.20 116.57 118.50 2cql h LYS 65 Ca 0.00 -0.17 0.08 0.00 -2.00 0.00 0.00 60.65 58.55 2cql h LYS 65 Cb 0.50 0.04 -0.07 0.00 -0.90 0.00 0.00 32.23 31.81 2cql h LYS 65 CO 0.02 0.85 0.60 1.05 -2.00 0.00 0.00 179.45 179.98 2cql h GLU 66 N 0.13 1.03 -0.65 0.07 4.11 -1.84 -1.80 114.58 115.63 2cql h GLU 66 Ca -0.02 -0.06 0.10 0.00 0.07 0.00 0.00 59.36 59.44 2cql h GLU 66 Cb 1.31 -0.23 -0.07 0.00 0.50 0.00 0.00 28.75 30.26 2cql h GLU 66 CO 0.11 0.68 0.26 1.37 0.07 0.00 0.00 179.01 181.50 2cql h LEU 67 N 1.06 0.27 -0.52 3.06 8.10 -1.85 0.12 115.31 125.56 2cql h LEU 67 Ca 0.43 0.08 -0.07 0.00 0.11 0.00 0.00 57.88 58.43 2cql h LEU 67 Cb 0.24 0.05 -0.02 0.00 -0.44 0.00 0.00 40.66 40.49 2cql h LEU 67 CO -0.20 0.15 0.05 0.00 -4.11 0.00 0.00 178.44 174.34 2cql h ALA 68 N 1.44 0.69 -0.68 0.17 0.00 -1.48 -2.49 119.26 116.91 2cql h ALA 68 Ca 0.33 -0.26 -0.05 0.00 0.00 0.00 0.00 54.91 54.93 2cql h ALA 68 Cb 0.41 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 2cql h ALA 68 CO -0.31 0.47 0.22 1.15 0.00 0.00 0.00 179.25 180.78 2cql h THR 69 N 0.76 1.24 -0.06 0.00 2.02 -0.72 -1.62 112.91 114.53 2cql h THR 69 Ca 0.15 -0.82 -0.00 0.00 0.77 0.00 0.00 66.41 66.51 2cql h THR 69 Cb 0.46 0.48 -0.00 0.00 -1.74 0.00 0.00 68.15 67.35 2cql h THR 69 CO 0.02 0.32 0.03 0.58 0.37 0.00 0.00 175.52 176.84 2cql h VAL 70 N 0.99 1.13 -0.07 3.16 2.07 -0.63 0.21 116.25 123.12 2cql h VAL 70 Ca 0.22 -0.40 -0.04 0.00 0.82 0.00 0.00 66.70 67.31 2cql h VAL 70 Cb 0.26 1.28 -0.01 0.00 -1.52 0.00 0.00 31.29 31.30 2cql h VAL 70 CO -0.01 0.11 -0.13 0.03 0.02 0.00 0.00 177.57 177.59 2cql h ARG 71 N -0.05 0.11 0.02 1.57 3.08 -1.31 0.32 114.38 118.12 2cql h ARG 71 Ca 0.02 -0.02 -0.00 0.00 0.07 0.00 0.00 59.98 60.05 2cql h ARG 71 Cb 0.16 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.19 2cql h ARG 71 CO -0.00 0.25 -0.01 1.15 -1.07 0.00 0.00 179.97 180.29 2cql h THR 72 N 0.11 1.49 -0.13 2.04 2.02 -0.96 -1.60 112.91 115.87 2cql h THR 72 Ca 0.02 -1.80 -0.02 0.00 0.77 0.00 0.00 66.41 65.38 2cql h THR 72 Cb 0.30 2.66 -0.00 0.00 -1.74 0.00 0.00 68.15 69.37 2cql h THR 72 CO 0.02 0.45 -0.01 0.40 0.37 0.00 0.00 175.52 176.75 2cql h ILE 73 N -0.84 1.26 -0.60 3.11 2.04 -0.47 -0.91 117.51 121.12 2cql h ILE 73 Ca -0.00 -0.86 -0.03 0.00 1.00 0.00 0.00 64.86 64.97 2cql h ILE 73 Cb 0.75 1.58 -0.03 0.00 -0.74 0.00 0.00 36.82 38.39 2cql h ILE 73 CO 0.00 0.25 0.24 0.00 0.00 0.00 0.00 178.15 178.65 2cql h SER 75 N 0.82 0.82 0.06 0.00 0.87 -1.25 -0.03 113.55 114.86 2cql h SER 75 Ca 0.20 -0.19 -0.00 0.00 -1.23 0.00 0.00 61.79 60.57 2cql h SER 75 Cb 0.19 -0.22 0.00 0.00 -0.44 0.00 0.00 62.40 61.94 2cql h SER 75 CO -0.02 0.86 -0.03 0.45 -0.53 0.00 0.00 176.83 177.56 2cql h HIS 76 N 0.81 -0.08 -0.09 2.24 -0.00 -0.85 0.15 115.15 117.33 2cql h HIS 76 Ca 0.16 -0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.53 2cql h HIS 76 Cb 0.42 0.03 -0.00 0.00 -0.00 0.00 0.00 27.41 27.85 2cql h HIS 76 CO 0.02 0.21 0.04 0.28 -0.00 0.00 0.00 177.93 178.49 2cql h VAL 77 N -0.38 1.13 -0.83 2.45 2.07 -1.20 -0.28 116.25 119.21 2cql h VAL 77 Ca -0.01 -0.37 -0.03 0.00 0.82 0.00 0.00 66.70 67.11 2cql h VAL 77 Cb 0.33 1.21 -0.04 0.00 -1.52 0.00 0.00 31.29 31.27 2cql h VAL 77 CO 0.01 0.11 0.39 1.56 0.02 0.00 0.00 177.57 179.67 2cql h GLN 78 N 0.01 1.20 -0.25 1.57 1.08 -1.03 -2.28 115.11 115.41 2cql h GLN 78 Ca 0.03 -0.18 -0.09 0.00 -1.45 0.00 0.00 58.65 56.96 2cql h GLN 78 Cb 0.14 -0.21 -0.01 0.00 -0.05 0.00 0.00 27.48 27.34 2cql h GLN 78 CO -0.00 0.92 -0.22 -0.97 -0.95 0.00 0.00 178.83 177.61 2cql h ASN 79 N 1.18 0.46 -0.12 1.46 -1.24 -0.52 -2.27 115.58 114.53 2cql h ASN 79 Ca 0.28 -0.14 -0.01 0.00 0.71 0.00 0.00 56.30 57.14 2cql h ASN 79 Cb 0.13 -0.12 -0.00 0.00 0.73 0.00 0.00 38.32 39.05 2cql h ASN 79 CO -0.03 0.68 0.03 0.24 -1.29 0.00 0.00 177.43 177.05 2cql h MET 80 N 0.41 0.19 0.20 6.67 2.86 -0.54 0.94 114.93 125.66 2cql h MET 80 Ca 0.07 -0.05 -0.01 0.00 -2.06 0.00 0.00 59.70 57.65 2cql h MET 80 Cb 0.61 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.25 2cql h MET 80 CO 0.04 0.37 -0.09 0.82 1.06 0.00 0.00 176.91 179.11 2cql h ILE 81 N -0.01 0.83 -0.33 -1.22 2.04 -1.33 0.68 117.51 118.15 2cql h ILE 81 Ca 0.04 -0.10 -0.02 0.00 1.00 0.00 0.00 64.86 65.78 2cql h ILE 81 Cb 0.27 0.89 -0.02 0.00 -0.74 0.00 0.00 36.82 37.22 2cql h ILE 81 CO 0.00 0.02 0.11 0.50 0.00 0.00 0.00 178.15 178.78 2cql h LYS 82 N -0.31 0.47 0.00 2.37 3.64 -1.42 0.27 116.57 121.59 2cql h LYS 82 Ca -0.03 -0.06 -0.11 0.00 -1.27 0.00 0.00 60.65 59.18 2cql h LYS 82 Cb 0.24 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 31.96 2cql h LYS 82 CO 0.04 0.42 -0.51 0.78 -2.27 0.00 0.00 179.45 177.91 2cql h GLY 83 N 0.66 0.00 -0.93 5.01 0.00 -0.46 0.56 103.07 107.92 2cql h GLY 83 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.45 2cql h GLY 83 CO -0.01 0.00 -0.39 3.33 0.00 0.00 0.00 176.54 179.47 2cql n VAL 84 N -3.46 0.00 -0.00 4.60 0.24 0.20 -2.75 118.33 117.16 2cql n VAL 84 Ca 0.00 -0.27 0.01 0.00 -2.04 0.00 0.00 64.34 62.05 2cql n VAL 84 Cb 0.63 1.16 -0.02 0.00 -1.47 0.00 0.00 33.84 34.14 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 0.04 0.01 0.01 3.34 -2.24 0.88 -0.46 114.28 115.86 2cql n THR 85 Ca 0.10 -0.05 0.00 0.00 -2.27 0.00 0.00 64.05 61.83 2cql n THR 85 Cb 0.47 0.34 0.00 0.00 -2.10 0.00 0.00 70.33 69.03 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 -1.62 0.10 0.00 3.22 4.77 0.19 -4.88 117.00 118.77 2cql n LEU 86 Ca -0.01 0.03 0.00 0.00 -0.03 0.00 0.00 56.01 56.00 2cql n LEU 86 Cb 0.10 -0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.17 2cql n LEU 86 CO 0.05 -0.21 0.00 0.61 -1.33 0.00 0.00 177.39 176.51 2cql n GLY 87 N 2.65 1.53 3.58 -0.72 0.00 -0.59 -4.99 105.19 106.66 2cql n GLY 87 Ca 0.00 -0.43 -0.55 0.00 0.00 0.00 0.00 46.02 45.05 2cql n GLY 87 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2cql n SER 88 N 0.00 1.32 -3.00 1.61 3.41 -1.26 -4.35 113.62 111.36 2cql n SER 88 Ca 0.00 1.13 -0.04 0.00 -0.26 0.00 0.00 58.87 59.69 2cql n SER 88 Cb 0.00 -1.12 -0.01 0.00 -0.26 0.00 0.00 64.21 62.82 2cql n SER 88 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 2cql s GLY 89 N 0.71 -1.06 -0.77 5.00 0.00 -1.26 -4.31 107.32 105.63 2cql s GLY 89 Ca 0.88 -0.33 -0.25 0.00 0.00 0.00 0.00 44.72 45.02 2cql s GLY 89 CO 0.52 3.53 1.91 2.56 0.00 0.00 0.00 173.10 181.61 2cql s PRO 90 N 1.22 2.58 -0.10 2.90 0.04 -1.26 -4.96 135.00 135.42 2cql s PRO 90 Ca 0.24 0.13 -0.13 0.00 0.04 0.00 0.00 61.00 61.29 2cql s PRO 90 Cb -0.02 -4.75 -0.05 0.00 0.04 0.00 0.00 34.50 29.72 2cql s PRO 90 CO -0.06 -3.08 0.30 -1.54 0.04 0.00 0.00 177.00 172.65 2cql s SER 91 N 8.08 6.56 -0.15 6.66 1.04 -1.26 -5.08 113.70 129.55 2cql s SER 91 Ca 0.69 0.66 0.00 0.00 0.48 0.00 0.00 55.95 57.78 2cql s SER 91 Cb -0.09 -2.18 -0.00 0.00 0.10 0.00 0.00 66.02 63.84 2cql s SER 91 CO 0.09 0.24 -0.15 -0.55 0.98 0.00 0.00 173.24 173.86 2cql s SER 92 N -0.39 3.73 0.00 7.02 0.15 -1.26 -5.24 113.70 117.71 2cql s SER 92 Ca 0.19 -0.44 0.00 0.00 0.70 0.00 0.00 55.95 56.40 2cql s SER 92 Cb -0.14 -1.57 0.00 0.00 -1.71 0.00 0.00 66.02 62.60 2cql s SER 92 CO 0.07 0.10 0.00 0.61 1.20 0.00 0.00 173.24 175.22