#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 6.16 0.23 1.61 0.01 -1.26 -5.08 113.70 115.38 2cql s SER -5 Ca 0.00 1.32 0.02 0.00 1.31 0.00 0.00 55.95 58.60 2cql s SER -5 Cb 0.00 -2.38 -0.03 0.00 0.21 0.00 0.00 66.02 63.81 2cql s SER -5 CO 0.00 -0.87 0.39 -0.44 0.41 0.00 0.00 173.24 172.73 2cql s SER -4 N -4.19 6.33 0.00 2.44 0.01 -1.26 -4.91 113.70 112.12 2cql s SER -4 Ca 0.54 0.23 0.00 0.00 1.31 0.00 0.00 55.95 58.03 2cql s SER -4 Cb -0.11 -1.93 0.00 0.00 0.21 0.00 0.00 66.02 64.19 2cql s SER -4 CO 0.52 -0.08 0.00 0.61 0.41 0.00 0.00 173.24 174.70 2cql n GLY -3 N -1.15 -1.04 0.40 3.44 0.00 -1.26 -4.94 105.19 100.64 2cql n GLY -3 Ca -0.07 0.36 -0.11 0.00 0.00 0.00 0.00 46.02 46.20 2cql n GLY -3 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 2cql h SER -2 N 0.00 -1.44 0.00 1.61 0.87 -2.06 -3.34 113.55 109.19 2cql h SER -2 Ca 0.00 0.21 0.00 0.00 -1.23 0.00 0.00 61.79 60.77 2cql h SER -2 Cb 0.00 0.61 0.00 0.00 -0.44 0.00 0.00 62.40 62.57 2cql h SER -2 CO 0.00 -0.39 -0.70 -1.20 -0.53 0.00 0.00 176.83 174.01 2cql n SER -1 N -5.42 1.71 0.00 6.23 7.64 -1.26 -5.08 113.62 117.44 2cql n SER -1 Ca -0.02 0.44 0.00 0.00 1.01 0.00 0.00 58.87 60.30 2cql n SER -1 Cb 0.35 -0.77 0.00 0.00 -1.01 0.00 0.00 64.21 62.78 2cql n SER -1 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cql n GLY 0 N 1.54 0.84 1.97 0.23 0.00 -1.26 -5.00 105.19 103.52 2cql n GLY 0 Ca -0.10 -0.80 -0.18 0.00 0.00 0.00 0.00 46.02 44.94 2cql n GLY 0 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 2cql n MET 1 N 0.00 1.90 -1.61 1.61 0.00 -1.26 -4.93 117.12 112.83 2cql n MET 1 Ca 0.00 -1.70 -0.38 0.00 -0.00 0.00 0.00 57.70 55.62 2cql n MET 1 Cb 0.00 -1.70 -0.03 0.00 0.00 0.00 0.00 33.22 31.49 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 -1.85 2.43 -0.42 2.12 1.02 -1.26 -4.81 119.74 116.97 2cql s LYS 2 Ca 0.35 1.52 0.02 0.00 0.02 0.00 0.00 55.97 57.89 2cql s LYS 2 Cb 0.27 -4.51 0.50 0.00 -0.52 0.00 0.00 37.83 33.57 2cql s LYS 2 CO -0.03 -2.90 1.83 0.25 -0.92 0.00 0.00 175.35 173.58 2cql n THR 3 N 7.87 2.96 -1.47 2.17 -2.24 -1.26 -4.59 114.28 117.73 2cql n THR 3 Ca 0.34 -1.83 -0.46 0.00 -2.27 0.00 0.00 64.05 59.83 2cql n THR 3 Cb 0.52 -0.75 -0.08 0.00 -2.10 0.00 0.00 70.33 67.92 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 -0.75 0.09 -4.48 2.28 2.08 -1.26 -4.63 119.36 112.68 2cql n ILE 4 Ca 0.50 -0.31 -0.25 0.00 0.56 0.00 0.00 62.75 63.25 2cql n ILE 4 Cb 1.23 -1.62 -0.17 0.00 -0.75 0.00 0.00 39.64 38.34 2cql n ILE 4 CO 0.00 0.00 0.00 -1.48 0.56 0.00 0.00 176.55 175.63 2cql s LEU 5 N 8.62 1.59 -0.27 1.39 0.05 -1.26 -2.10 118.68 126.68 2cql s LEU 5 Ca 1.13 -0.31 0.01 0.00 0.05 0.00 0.00 54.13 55.01 2cql s LEU 5 Cb -0.82 -0.84 0.05 0.00 -2.05 0.00 0.00 46.19 42.53 2cql s LEU 5 CO 0.45 0.01 -0.06 -0.55 -0.55 0.00 0.00 176.35 175.65 2cql s SER 6 N 0.83 4.60 -0.18 1.48 0.15 -1.26 -5.09 113.70 114.23 2cql s SER 6 Ca -0.11 -1.31 -0.09 0.00 0.70 0.00 0.00 55.95 55.13 2cql s SER 6 Cb -0.15 -1.62 -0.05 0.00 -1.71 0.00 0.00 66.02 62.49 2cql s SER 6 CO 0.02 -0.21 0.13 0.20 1.20 0.00 0.00 173.24 174.57 2cql s ASN 7 N 1.18 6.19 0.18 5.45 0.01 -1.26 -4.58 114.94 122.11 2cql s ASN 7 Ca -0.07 0.27 0.07 0.00 -0.71 0.00 0.00 52.86 52.42 2cql s ASN 7 Cb -0.20 -2.07 -0.04 0.00 0.41 0.00 0.00 41.25 39.35 2cql s ASN 7 CO -0.03 0.23 0.01 -1.58 -1.51 0.00 0.00 177.10 174.22 2cql s GLN 8 N 0.06 2.44 0.07 -0.60 -0.44 -0.57 -4.96 119.66 115.67 2cql s GLN 8 Ca 0.09 -1.11 0.08 0.00 -2.50 0.00 0.00 55.36 51.92 2cql s GLN 8 Cb -0.11 -2.37 -0.04 0.00 -1.64 0.00 0.00 33.01 28.85 2cql s GLN 8 CO -0.01 0.45 -0.18 0.95 0.50 0.00 0.00 175.29 177.00 2cql s THR 9 N -1.78 2.80 0.08 -0.34 -4.23 -1.26 -0.18 115.64 110.73 2cql s THR 9 Ca 0.28 -1.31 0.07 0.00 -1.18 0.00 0.00 61.69 59.55 2cql s THR 9 Cb -0.09 -2.22 -0.04 0.00 1.34 0.00 0.00 72.50 71.49 2cql s THR 9 CO 0.19 0.25 -0.13 -0.69 -0.54 0.00 0.00 174.62 173.70 2cql s VAL 10 N -1.01 3.16 -0.08 2.29 1.01 0.11 -4.97 120.40 120.92 2cql s VAL 10 Ca 0.16 -1.22 0.00 0.00 0.00 0.00 0.00 61.98 60.92 2cql s VAL 10 Cb -0.11 -2.42 -0.03 0.00 0.00 0.00 0.00 36.38 33.82 2cql s VAL 10 CO 0.07 0.21 -0.06 -0.62 0.00 0.00 0.00 175.10 174.70 2cql s ASP 11 N -1.89 4.72 -0.05 3.32 2.15 -1.26 -2.03 116.67 121.63 2cql s ASP 11 Ca 0.18 -0.02 0.03 0.00 0.43 0.00 0.00 52.55 53.18 2cql s ASP 11 Cb -0.11 -1.27 0.01 0.00 -0.30 0.00 0.00 42.92 41.24 2cql s ASP 11 CO 0.10 0.34 -0.14 -0.63 -0.17 0.00 0.00 175.17 174.68 2cql s ILE 12 N -0.68 1.19 0.38 4.11 1.01 -0.74 -4.99 121.20 121.47 2cql s ILE 12 Ca 0.10 -0.55 -0.06 0.00 0.00 0.00 0.00 60.65 60.14 2cql s ILE 12 Cb -0.11 -1.06 0.09 0.00 0.01 0.00 0.00 42.46 41.39 2cql s ILE 12 CO 0.02 0.36 0.33 -0.81 0.00 0.00 0.00 174.94 174.84 2cql n PRO 13 N 3.49 -1.67 0.01 2.79 -0.04 -1.26 -4.35 135.00 133.97 2cql n PRO 13 Ca -0.20 -0.53 0.11 0.00 -0.04 0.00 0.00 63.50 62.83 2cql n PRO 13 Cb 0.53 -0.50 -0.13 0.00 -0.04 0.00 0.00 33.50 33.36 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 -2.53 0.60 -0.18 0.54 2.13 -1.26 -4.12 120.64 115.82 2cql n GLU 14 Ca 0.05 -0.13 0.02 0.00 0.66 0.00 0.00 57.16 57.76 2cql n GLU 14 Cb 0.18 -1.57 0.10 0.00 0.27 0.00 0.00 31.44 30.41 2cql n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 2cql n ASN 15 N -2.28 1.73 -3.90 4.31 5.15 -1.26 -4.80 115.26 114.22 2cql n ASN 15 Ca -0.03 -2.14 -0.11 0.00 -0.60 0.00 0.00 54.58 51.70 2cql n ASN 15 Cb 0.55 -0.37 -0.12 0.00 -0.53 0.00 0.00 39.78 39.30 2cql n ASN 15 CO 0.00 0.00 0.00 -0.69 1.40 0.00 0.00 177.26 177.97 2cql s VAL 16 N -1.58 0.05 -0.14 3.44 1.01 -1.26 -4.41 120.40 117.51 2cql s VAL 16 Ca 0.14 -0.38 0.02 0.00 0.00 0.00 0.00 61.98 61.76 2cql s VAL 16 Cb 0.09 -0.16 0.01 0.00 0.00 0.00 0.00 36.38 36.32 2cql s VAL 16 CO 0.06 -0.21 -0.22 -1.81 0.00 0.00 0.00 175.10 172.93 2cql s ASP 17 N -0.62 3.06 -0.06 3.32 1.01 -0.45 -4.82 116.67 118.12 2cql s ASP 17 Ca -0.07 -0.59 0.06 0.00 0.71 0.00 0.00 52.55 52.66 2cql s ASP 17 Cb -0.04 -1.42 -0.01 0.00 1.01 0.00 0.00 42.92 42.46 2cql s ASP 17 CO -0.00 0.08 -0.25 -0.63 0.21 0.00 0.00 175.17 174.58 2cql s ILE 18 N 0.83 2.03 -0.18 0.77 1.09 -1.26 0.29 121.20 124.77 2cql s ILE 18 Ca -0.07 -1.05 -0.00 0.00 -1.10 0.00 0.00 60.65 58.42 2cql s ILE 18 Cb -0.15 -1.72 0.01 0.00 -1.06 0.00 0.00 42.46 39.53 2cql s ILE 18 CO -0.02 0.56 -0.15 -0.89 -0.10 0.00 0.00 174.94 174.34 2cql s THR 19 N -0.14 2.55 -0.27 2.92 2.01 0.56 -4.98 115.64 118.28 2cql s THR 19 Ca -0.04 -0.79 -0.11 0.00 0.31 0.00 0.00 61.69 61.06 2cql s THR 19 Cb -0.14 -2.09 -0.05 0.00 0.01 0.00 0.00 72.50 70.23 2cql s THR 19 CO 0.04 0.51 0.20 -0.76 -0.69 0.00 0.00 174.62 173.91 2cql s LEU 20 N 1.16 4.03 -0.32 4.42 1.43 -1.26 -1.37 118.68 126.77 2cql s LEU 20 Ca 0.01 0.02 0.01 0.00 -1.03 0.00 0.00 54.13 53.15 2cql s LEU 20 Cb -0.14 -2.14 0.10 0.00 0.03 0.00 0.00 46.19 44.04 2cql s LEU 20 CO -0.06 -0.04 0.07 -0.54 0.23 0.00 0.00 176.35 176.01 2cql s LYS 21 N 1.69 1.07 3.31 1.70 1.02 -0.63 -5.00 119.74 122.89 2cql s LYS 21 Ca 0.08 -1.41 0.00 0.00 0.02 0.00 0.00 55.97 54.66 2cql s LYS 21 Cb -0.16 -2.53 0.00 0.00 -0.52 0.00 0.00 37.83 34.63 2cql s LYS 21 CO 0.10 -0.95 0.00 0.41 -0.92 0.00 0.00 175.35 173.99 2cql n GLY 22 N 4.59 0.25 0.22 -3.33 0.00 -1.26 -0.52 105.19 105.14 2cql n GLY 22 Ca 0.00 0.67 0.08 0.00 0.00 0.00 0.00 46.02 46.78 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 1.14 -4.93 1.61 1.74 -1.26 -4.97 116.66 109.99 2cql n ARG 23 Ca 0.00 -2.47 -0.33 0.00 -0.77 0.00 0.00 57.85 54.28 2cql n ARG 23 Cb 0.00 -1.36 -0.16 0.00 -1.02 0.00 0.00 32.46 29.92 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 -2.51 2.53 -0.30 0.55 2.01 0.32 -1.12 115.64 117.11 2cql s THR 24 Ca 0.29 -0.85 -0.09 0.00 0.31 0.00 0.00 61.69 61.35 2cql s THR 24 Cb 0.26 -2.02 -0.01 0.00 0.01 0.00 0.00 72.50 70.74 2cql s THR 24 CO 0.01 0.54 0.14 -0.69 -0.69 0.00 0.00 174.62 173.93 2cql s VAL 25 N 0.43 4.52 -0.16 3.82 1.01 -0.03 -1.61 120.40 128.37 2cql s VAL 25 Ca -0.13 -0.41 -0.04 0.00 0.00 0.00 0.00 61.98 61.39 2cql s VAL 25 Cb -0.17 -3.28 -0.03 0.00 0.00 0.00 0.00 36.38 32.90 2cql s VAL 25 CO 0.06 0.10 -0.03 -0.63 0.00 0.00 0.00 175.10 174.60 2cql s ILE 26 N 1.60 3.89 -0.08 2.22 1.01 -0.47 -0.82 121.20 128.55 2cql s ILE 26 Ca 0.05 -0.35 0.05 0.00 0.00 0.00 0.00 60.65 60.39 2cql s ILE 26 Cb -0.17 -2.71 -0.00 0.00 0.01 0.00 0.00 42.46 39.58 2cql s ILE 26 CO 0.06 0.48 -0.24 -0.69 0.00 0.00 0.00 174.94 174.55 2cql s VAL 27 N 0.47 2.03 -0.12 2.92 1.01 0.19 -0.32 120.40 126.57 2cql s VAL 27 Ca -0.03 -1.02 0.02 0.00 0.00 0.00 0.00 61.98 60.94 2cql s VAL 27 Cb -0.14 -1.74 0.02 0.00 0.00 0.00 0.00 36.38 34.51 2cql s VAL 27 CO 0.03 0.56 -0.16 -0.75 0.00 0.00 0.00 175.10 174.77 2cql s LYS 28 N 0.17 2.39 0.23 2.72 2.20 0.15 -0.48 119.74 127.12 2cql s LYS 28 Ca -0.13 -0.62 0.05 0.00 -0.36 0.00 0.00 55.97 54.91 2cql s LYS 28 Cb -0.16 -2.04 -0.05 0.00 -1.51 0.00 0.00 37.83 34.06 2cql s LYS 28 CO 0.07 -0.09 -0.06 0.20 -0.36 0.00 0.00 175.35 175.11 2cql s GLY 29 N 1.07 1.58 0.00 5.54 0.00 0.92 -1.34 107.32 115.08 2cql s GLY 29 Ca -0.04 -1.77 0.12 0.00 0.00 0.00 0.00 44.72 43.03 2cql s GLY 29 CO -0.04 -1.74 1.13 -1.55 0.00 0.00 0.00 173.10 170.90 2cql n PRO 30 N -0.45 0.49 0.00 2.90 -0.04 -0.98 -1.84 135.00 135.08 2cql n PRO 30 Ca -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.40 2cql n PRO 30 Cb 0.63 -1.38 0.00 0.00 -0.04 0.00 0.00 33.50 32.71 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 -0.88 3.48 0.00 0.54 5.12 0.14 -5.00 116.66 120.07 2cql n ARG 31 Ca 0.09 -0.19 0.00 0.00 -1.93 0.00 0.00 57.85 55.81 2cql n ARG 31 Cb 0.04 -0.67 0.00 0.00 -1.16 0.00 0.00 32.46 30.67 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 0.55 0.49 3.06 -0.13 0.00 -0.76 -4.85 105.19 103.54 2cql n GLY 32 Ca 0.00 -1.28 -0.27 0.00 0.00 0.00 0.00 46.02 44.46 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 1.42 -0.02 2.61 2.01 -1.26 -0.06 115.64 118.38 2cql s THR 33 Ca 0.00 -0.62 0.02 0.00 0.31 0.00 0.00 61.69 61.41 2cql s THR 33 Cb 0.00 -1.29 0.00 0.00 0.01 0.00 0.00 72.50 71.22 2cql s THR 33 CO 0.00 0.42 -0.09 -0.76 -0.69 0.00 0.00 174.62 173.50 2cql s LEU 34 N 0.81 1.80 0.01 4.42 1.43 0.37 -5.01 118.68 122.51 2cql s LEU 34 Ca -0.11 -0.18 -0.05 0.00 -1.03 0.00 0.00 54.13 52.76 2cql s LEU 34 Cb -0.16 -0.54 -0.01 0.00 0.03 0.00 0.00 46.19 45.51 2cql s LEU 34 CO 0.02 0.07 0.08 0.00 0.23 0.00 0.00 176.35 176.75 2cql s ARG 35 N 0.18 0.46 -0.03 1.70 1.70 -1.26 0.53 118.95 122.22 2cql s ARG 35 Ca -0.03 -0.54 -0.03 0.00 -0.47 0.00 0.00 55.73 54.67 2cql s ARG 35 Cb -0.08 0.18 0.01 0.00 -0.57 0.00 0.00 34.95 34.49 2cql s ARG 35 CO 0.00 -0.10 0.09 0.50 -1.08 0.00 0.00 175.30 174.71 2cql s ARG 36 N -1.68 0.09 -0.21 3.89 3.00 0.00 -4.99 118.95 119.04 2cql s ARG 36 Ca -0.13 0.14 -0.08 0.00 -1.00 0.00 0.00 55.73 54.66 2cql s ARG 36 Cb -0.07 0.02 -0.04 0.00 0.00 0.00 0.00 34.95 34.87 2cql s ARG 36 CO -0.00 -0.03 0.08 0.34 0.00 0.00 0.00 175.30 175.68 2cql s ASP 37 N 0.15 5.48 -0.47 -2.12 -1.08 -1.26 -0.85 116.67 116.53 2cql s ASP 37 Ca -0.01 -0.03 0.03 0.00 -0.52 0.00 0.00 52.55 52.02 2cql s ASP 37 Cb -0.02 -1.96 0.50 0.00 -1.46 0.00 0.00 42.92 39.98 2cql s ASP 37 CO -0.00 0.08 1.70 0.49 0.52 0.00 0.00 175.17 177.95 2cql n PHE 38 N 4.17 2.65 0.06 -5.34 3.72 -0.28 -4.68 117.46 117.77 2cql n PHE 38 Ca -0.16 -2.37 -0.12 0.00 -0.05 0.00 0.00 57.45 54.74 2cql n PHE 38 Cb 0.52 -0.91 -0.09 0.00 -0.94 0.00 0.00 39.48 38.06 2cql n PHE 38 CO 0.00 0.00 0.00 -2.95 -0.05 0.00 0.00 176.76 173.76 2cql h ASN 39 N 1.69 -0.16 -0.57 4.37 -1.07 -1.95 -3.02 115.58 114.88 2cql h ASN 39 Ca 0.48 -0.35 0.16 0.00 0.07 0.00 0.00 56.30 56.66 2cql h ASN 39 Cb 1.47 0.04 -0.02 0.00 -2.07 0.00 0.00 38.32 37.74 2cql h ASN 39 CO 1.07 0.31 0.97 1.12 0.07 0.00 0.00 177.43 180.98 2cql h HIS 40 N -0.70 0.00 -3.41 4.14 2.07 -1.96 -3.35 115.15 111.94 2cql h HIS 40 Ca -0.02 0.00 -0.66 0.00 -2.85 0.00 0.00 60.37 56.84 2cql h HIS 40 Cb 0.51 0.00 -0.25 0.00 2.57 0.00 0.00 27.41 30.23 2cql h HIS 40 CO 0.07 0.00 -0.75 0.42 -3.07 0.00 0.00 177.93 174.60 2cql s ILE 41 N -4.31 3.19 -0.53 6.12 1.01 -1.14 -5.08 121.20 120.45 2cql s ILE 41 Ca -0.02 -0.62 -0.22 0.00 0.00 0.00 0.00 60.65 59.79 2cql s ILE 41 Cb 0.10 -2.33 0.05 0.00 0.01 0.00 0.00 42.46 40.28 2cql s ILE 41 CO 0.33 0.53 0.80 0.21 0.00 0.00 0.00 174.94 176.81 2cql s ASN 42 N 0.18 6.28 0.22 3.58 3.84 -1.26 -4.92 114.94 122.86 2cql s ASN 42 Ca -0.07 -0.62 0.03 0.00 0.21 0.00 0.00 52.86 52.41 2cql s ASN 42 Cb -0.15 -2.37 -0.01 0.00 -0.55 0.00 0.00 41.25 38.17 2cql s ASN 42 CO 0.05 -1.08 0.12 1.33 -2.79 0.00 0.00 177.10 174.73 2cql n VAL 43 N 5.92 0.00 -5.01 -5.21 0.24 -1.26 -4.74 118.33 108.27 2cql n VAL 43 Ca -0.02 -1.41 -0.32 0.00 -2.04 0.00 0.00 64.34 60.54 2cql n VAL 43 Cb 0.46 0.60 -0.15 0.00 -1.47 0.00 0.00 33.84 33.29 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 -2.85 3.04 0.01 7.34 0.41 0.19 -5.02 118.70 121.82 2cql s GLU 44 Ca 0.18 -0.78 -0.02 0.00 -0.41 0.00 0.00 54.97 53.93 2cql s GLU 44 Cb 0.01 -2.42 -0.01 0.00 -1.78 0.00 0.00 34.13 29.92 2cql s GLU 44 CO 0.12 0.28 0.02 -0.51 -0.49 0.00 0.00 175.26 174.68 2cql s LEU 45 N 0.13 2.05 0.05 1.80 1.43 -1.26 0.39 118.68 123.26 2cql s LEU 45 Ca -0.09 -0.41 -0.06 0.00 -1.03 0.00 0.00 54.13 52.53 2cql s LEU 45 Cb -0.16 0.26 -0.01 0.00 0.03 0.00 0.00 46.19 46.31 2cql s LEU 45 CO 0.06 -0.31 0.12 -0.44 0.23 0.00 0.00 176.35 176.01 2cql s SER 46 N -1.41 0.17 -0.19 2.29 0.01 -0.92 -4.99 113.70 108.66 2cql s SER 46 Ca -0.15 -0.57 -0.08 0.00 1.31 0.00 0.00 55.95 56.46 2cql s SER 46 Cb -0.09 0.26 -0.04 0.00 0.21 0.00 0.00 66.02 66.35 2cql s SER 46 CO -0.00 -0.57 0.09 -0.22 0.41 0.00 0.00 173.24 172.94 2cql s LEU 47 N -2.34 3.94 -0.09 2.44 0.20 -1.26 -0.78 118.68 120.79 2cql s LEU 47 Ca -0.02 0.12 0.00 0.00 0.69 0.00 0.00 54.13 54.93 2cql s LEU 47 Cb 0.01 -2.01 0.02 0.00 -0.43 0.00 0.00 46.19 43.78 2cql s LEU 47 CO -0.06 0.17 -0.09 -0.76 -0.29 0.00 0.00 176.35 175.32 2cql s LEU 48 N 0.42 1.32 0.00 -0.68 1.43 -0.58 -4.92 118.68 115.67 2cql s LEU 48 Ca 0.05 -0.28 0.13 0.00 -1.03 0.00 0.00 54.13 52.99 2cql s LEU 48 Cb -0.12 -0.80 0.21 0.00 0.03 0.00 0.00 46.19 45.51 2cql s LEU 48 CO -0.00 -0.07 1.04 0.61 0.23 0.00 0.00 176.35 178.16 2cql n GLY 49 N 4.54 0.79 0.34 -3.19 0.00 -1.26 0.95 105.19 107.36 2cql n GLY 49 Ca -0.16 -0.42 0.18 0.00 0.00 0.00 0.00 46.02 45.62 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 0.25 -0.07 0.03 1.61 5.02 -1.26 -3.91 118.16 119.83 2cql n LYS 50 Ca -0.04 1.45 0.00 0.00 -2.02 0.00 0.00 58.31 57.70 2cql n LYS 50 Cb 0.91 -2.36 0.00 0.00 -0.02 0.00 0.00 35.03 33.56 2cql n LYS 50 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 2cql n LYS 51 N -5.42 0.00 -4.28 1.97 0.00 -1.26 -5.10 118.16 104.07 2cql n LYS 51 Ca 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 58.31 58.37 2cql n LYS 51 Cb 0.86 -0.39 -0.11 0.00 0.00 0.00 0.00 35.03 35.39 2cql n LYS 51 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 2cql s LYS 52 N -2.00 1.13 -0.37 1.64 2.20 -1.25 -5.07 119.74 116.02 2cql s LYS 52 Ca 0.00 -1.28 -0.34 0.00 -0.36 0.00 0.00 55.97 53.99 2cql s LYS 52 Cb 0.00 -1.15 -0.11 0.00 -1.51 0.00 0.00 37.83 35.06 2cql s LYS 52 CO 0.00 0.24 2.22 1.17 -0.36 0.00 0.00 175.35 178.62 2cql n LYS 53 N 0.56 1.10 -4.19 4.03 3.00 -1.26 -4.21 118.16 117.19 2cql n LYS 53 Ca -0.15 0.28 -0.19 0.00 -0.00 0.00 0.00 58.31 58.25 2cql n LYS 53 Cb 0.56 -2.54 -0.12 0.00 0.00 0.00 0.00 35.03 32.94 2cql n LYS 53 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.40 178.43 2cql s ARG 54 N 6.45 0.86 -0.08 1.64 0.52 0.27 -1.80 118.95 126.80 2cql s ARG 54 Ca 1.09 -0.98 0.05 0.00 -0.52 0.00 0.00 55.73 55.37 2cql s ARG 54 Cb -0.80 -0.90 -0.00 0.00 0.52 0.00 0.00 34.95 33.77 2cql s ARG 54 CO 0.47 0.20 -0.24 -1.17 0.02 0.00 0.00 175.30 174.58 2cql s LEU 55 N -1.77 2.07 -0.21 2.53 2.96 -0.86 -1.53 118.68 121.87 2cql s LEU 55 Ca -0.01 -0.54 -0.13 0.00 -0.22 0.00 0.00 54.13 53.24 2cql s LEU 55 Cb -0.10 -1.38 -0.05 0.00 0.50 0.00 0.00 46.19 45.17 2cql s LEU 55 CO 0.03 0.19 0.26 -0.60 -1.32 0.00 0.00 176.35 174.91 2cql s ARG 56 N 0.16 4.14 -0.22 1.98 3.52 0.04 0.10 118.95 128.67 2cql s ARG 56 Ca -0.13 -0.04 -0.05 0.00 -0.13 0.00 0.00 55.73 55.37 2cql s ARG 56 Cb -0.16 -3.52 -0.02 0.00 -1.56 0.00 0.00 34.95 29.69 2cql s ARG 56 CO 0.07 0.06 0.00 0.08 -0.81 0.00 0.00 175.30 174.70 2cql s VAL 57 N 1.03 3.82 -0.09 7.11 1.01 0.75 -2.16 120.40 131.88 2cql s VAL 57 Ca 0.13 -0.35 0.00 0.00 0.00 0.00 0.00 61.98 61.76 2cql s VAL 57 Cb -0.14 -2.75 0.02 0.00 0.00 0.00 0.00 36.38 33.52 2cql s VAL 57 CO 0.05 0.41 -0.07 -0.62 0.00 0.00 0.00 175.10 174.87 2cql s ASP 58 N 1.31 1.82 0.42 3.32 -1.08 0.16 -1.51 116.67 121.11 2cql s ASP 58 Ca 0.04 -0.24 0.07 0.00 -0.52 0.00 0.00 52.55 51.91 2cql s ASP 58 Cb -0.15 -0.71 -0.03 0.00 -1.46 0.00 0.00 42.92 40.58 2cql s ASP 58 CO 0.01 -0.09 0.32 -0.54 0.52 0.00 0.00 175.17 175.38 2cql s LYS 59 N 1.44 2.43 0.37 4.34 -0.14 -1.26 0.56 119.74 127.48 2cql s LYS 59 Ca -0.01 -1.65 -0.22 0.00 -1.36 0.00 0.00 55.97 52.73 2cql s LYS 59 Cb -0.13 -2.25 -0.16 0.00 -1.68 0.00 0.00 37.83 33.61 2cql s LYS 59 CO -0.04 -0.19 0.15 0.91 -0.76 0.00 0.00 175.35 175.42 2cql n TRP 60 N -1.46 -1.85 -3.27 3.18 7.02 -1.26 -4.80 117.44 114.99 2cql n TRP 60 Ca 0.02 0.66 -0.46 0.00 -1.02 0.00 0.00 57.50 56.70 2cql n TRP 60 Cb 0.63 -1.78 -0.04 0.00 -2.42 0.00 0.00 31.31 27.70 2cql n TRP 60 CO 0.00 0.00 0.00 -1.58 -2.02 0.00 0.00 177.69 174.09 2cql s TRP 61 N -1.56 3.34 0.00 -5.99 0.51 -1.26 -4.65 118.94 109.33 2cql s TRP 61 Ca 0.59 -1.43 0.00 0.00 -2.12 0.00 0.00 56.10 53.14 2cql s TRP 61 Cb -0.67 -3.85 0.00 0.00 -0.81 0.00 0.00 33.47 28.14 2cql s TRP 61 CO 0.61 -1.07 0.00 0.41 -0.51 0.00 0.00 176.95 176.39 2cql n GLY 62 N 4.93 0.25 1.73 0.98 0.00 -0.89 -4.69 105.19 107.49 2cql n GLY 62 Ca -0.05 0.52 -0.17 0.00 0.00 0.00 0.00 46.02 46.32 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 -3.15 -0.86 1.61 5.15 -1.26 -4.24 115.26 112.50 2cql n ASN 63 Ca 0.00 -0.49 0.00 0.00 -0.60 0.00 0.00 54.58 53.49 2cql n ASN 63 Cb 0.00 -0.54 0.07 0.00 -0.53 0.00 0.00 39.78 38.78 2cql n ASN 63 CO 0.00 0.00 0.00 0.54 1.40 0.00 0.00 177.26 179.20 2cql n ARG 64 N -4.06 1.64 0.13 1.20 5.12 -1.26 -4.03 116.66 115.40 2cql n ARG 64 Ca 0.08 -0.59 0.00 0.00 -1.93 0.00 0.00 57.85 55.41 2cql n ARG 64 Cb 0.33 -1.56 0.30 0.00 -1.16 0.00 0.00 32.46 30.36 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 0.64 0.15 -0.29 5.56 1.63 -1.94 -2.69 116.57 119.64 2cql h LYS 65 Ca 0.02 -0.06 0.08 0.00 -0.85 0.00 0.00 60.65 59.85 2cql h LYS 65 Cb 0.90 -0.01 -0.01 0.00 -0.60 0.00 0.00 32.23 32.51 2cql h LYS 65 CO 0.12 0.49 0.21 1.05 -3.45 0.00 0.00 179.45 177.87 2cql h GLU 66 N 0.13 0.00 0.01 1.90 -0.00 -1.83 -1.56 114.58 113.22 2cql h GLU 66 Ca 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 59.36 59.37 2cql h GLU 66 Cb 0.70 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.45 2cql h GLU 66 CO 0.05 0.00 -0.00 1.25 -0.00 0.00 0.00 179.01 180.31 2cql h LEU 67 N 0.00 -0.01 -0.59 3.06 5.85 -1.80 0.17 115.31 121.99 2cql h LEU 67 Ca 0.14 -0.24 -0.05 0.00 0.84 0.00 0.00 57.88 58.56 2cql h LEU 67 Cb 0.55 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.56 2cql h LEU 67 CO -0.00 0.24 0.18 0.00 -0.34 0.00 0.00 178.44 178.52 2cql h ALA 68 N 0.73 0.77 -0.53 1.25 0.00 -1.48 -1.88 119.26 118.12 2cql h ALA 68 Ca -0.00 -0.20 -0.10 0.00 0.00 0.00 0.00 54.91 54.61 2cql h ALA 68 Cb 0.25 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 2cql h ALA 68 CO 0.00 0.45 -0.05 1.15 0.00 0.00 0.00 179.25 180.80 2cql h THR 69 N 0.84 1.27 -0.81 0.00 2.02 -1.26 -2.33 112.91 112.63 2cql h THR 69 Ca 0.19 -1.18 -0.04 0.00 0.77 0.00 0.00 66.41 66.16 2cql h THR 69 Cb 0.30 0.95 -0.04 0.00 -1.74 0.00 0.00 68.15 67.62 2cql h THR 69 CO -0.00 0.42 0.37 0.58 0.37 0.00 0.00 175.52 177.25 2cql h VAL 70 N 0.85 1.26 -0.33 3.16 2.07 -0.49 0.96 116.25 123.72 2cql h VAL 70 Ca 0.15 -0.75 -0.03 0.00 0.82 0.00 0.00 66.70 66.88 2cql h VAL 70 Cb 0.60 0.24 -0.01 0.00 -1.52 0.00 0.00 31.29 30.60 2cql h VAL 70 CO 0.04 0.32 0.07 0.03 0.02 0.00 0.00 177.57 178.04 2cql h ARG 71 N 1.16 0.53 0.01 1.57 3.08 -1.21 0.41 114.38 119.94 2cql h ARG 71 Ca 0.28 -0.13 -0.00 0.00 0.07 0.00 0.00 59.98 60.19 2cql h ARG 71 Cb 0.15 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.14 2cql h ARG 71 CO -0.03 0.60 -0.00 1.15 -1.07 0.00 0.00 179.97 180.61 2cql h THR 72 N 0.37 1.27 -0.22 2.04 2.02 -1.21 -1.10 112.91 116.08 2cql h THR 72 Ca 0.10 -0.84 -0.02 0.00 0.77 0.00 0.00 66.41 66.42 2cql h THR 72 Cb 0.31 1.84 -0.01 0.00 -1.74 0.00 0.00 68.15 68.56 2cql h THR 72 CO 0.00 0.22 0.06 0.40 0.37 0.00 0.00 175.52 176.57 2cql h ILE 73 N -0.38 1.20 -0.92 3.11 2.04 -0.82 -1.98 117.51 119.77 2cql h ILE 73 Ca -0.00 -0.63 0.02 0.00 1.00 0.00 0.00 64.86 65.25 2cql h ILE 73 Cb 0.37 1.19 -0.05 0.00 -0.74 0.00 0.00 36.82 37.59 2cql h ILE 73 CO 0.00 0.20 0.61 0.00 0.00 0.00 0.00 178.15 178.96 2cql h SER 75 N 1.20 0.92 -0.10 0.00 0.87 -0.99 -1.24 113.55 114.20 2cql h SER 75 Ca 0.35 -0.25 -0.00 0.00 -1.23 0.00 0.00 61.79 60.66 2cql h SER 75 Cb -0.06 -0.25 -0.00 0.00 -0.44 0.00 0.00 62.40 61.65 2cql h SER 75 CO -0.09 0.98 0.05 0.45 -0.53 0.00 0.00 176.83 177.69 2cql h HIS 76 N 0.86 0.15 -0.06 2.24 -0.00 -0.66 0.31 115.15 117.99 2cql h HIS 76 Ca 0.16 -0.01 -0.00 0.00 -0.00 0.00 0.00 60.37 60.52 2cql h HIS 76 Cb 0.53 -0.05 -0.00 0.00 -0.00 0.00 0.00 27.41 27.89 2cql h HIS 76 CO 0.03 0.20 0.02 0.28 -0.00 0.00 0.00 177.93 178.46 2cql h VAL 77 N 0.05 1.16 -0.63 2.45 2.07 -1.32 -1.09 116.25 118.94 2cql h VAL 77 Ca 0.04 -0.47 -0.02 0.00 0.82 0.00 0.00 66.70 67.07 2cql h VAL 77 Cb 0.11 1.37 -0.03 0.00 -1.52 0.00 0.00 31.29 31.21 2cql h VAL 77 CO -0.00 0.13 0.33 1.56 0.02 0.00 0.00 177.57 179.60 2cql h GLN 78 N -0.09 0.88 -0.43 1.57 1.08 -1.17 -2.20 115.11 114.76 2cql h GLN 78 Ca 0.02 -0.11 -0.04 0.00 -1.45 0.00 0.00 58.65 57.07 2cql h GLN 78 Cb 0.19 -0.17 -0.02 0.00 -0.05 0.00 0.00 27.48 27.43 2cql h GLN 78 CO -0.00 0.69 0.12 -0.97 -0.95 0.00 0.00 178.83 177.71 2cql h ASN 79 N 0.85 0.58 -0.28 1.46 -0.73 -0.28 -2.34 115.58 114.85 2cql h ASN 79 Ca 0.22 -0.08 -0.04 0.00 1.87 0.00 0.00 56.30 58.27 2cql h ASN 79 Cb 0.07 -0.15 -0.01 0.00 0.27 0.00 0.00 38.32 38.50 2cql h ASN 79 CO -0.03 0.58 0.03 0.24 -0.37 0.00 0.00 177.43 177.87 2cql h MET 80 N 0.62 0.48 -0.09 6.67 2.86 -0.70 -0.84 114.93 123.93 2cql h MET 80 Ca 0.14 -0.14 0.01 0.00 -2.06 0.00 0.00 59.70 57.65 2cql h MET 80 Cb 0.22 -0.05 -0.01 0.00 0.06 0.00 0.00 31.60 31.82 2cql h MET 80 CO -0.01 0.61 0.03 0.82 1.06 0.00 0.00 176.91 179.42 2cql h ILE 81 N 0.28 0.98 -0.34 -1.22 2.04 -1.13 0.71 117.51 118.83 2cql h ILE 81 Ca 0.08 -0.03 -0.04 0.00 1.00 0.00 0.00 64.86 65.87 2cql h ILE 81 Cb 0.37 0.90 -0.02 0.00 -0.74 0.00 0.00 36.82 37.33 2cql h ILE 81 CO 0.01 0.01 0.03 0.11 0.00 0.00 0.00 178.15 178.31 2cql h LYS 82 N 0.08 0.51 -0.02 2.37 1.57 -1.40 0.21 116.57 119.90 2cql h LYS 82 Ca 0.04 -0.10 -0.15 0.00 -1.87 0.00 0.00 60.65 58.57 2cql h LYS 82 Cb 0.02 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.23 2cql h LYS 82 CO -0.04 0.52 -0.68 0.78 -0.57 0.00 0.00 179.45 179.46 2cql h GLY 83 N 0.79 0.11 0.26 3.86 0.00 -0.62 0.35 103.07 107.82 2cql h GLY 83 Ca 0.11 -0.15 0.00 0.00 0.00 0.00 0.00 47.33 47.29 2cql h GLY 83 CO 0.01 0.13 -0.50 3.33 0.00 0.00 0.00 176.54 179.51 2cql n VAL 84 N -3.77 0.00 -0.01 4.60 0.24 0.19 -1.70 118.33 117.89 2cql n VAL 84 Ca -0.02 -0.08 0.04 0.00 -2.04 0.00 0.00 64.34 62.24 2cql n VAL 84 Cb 0.67 0.58 -0.08 0.00 -1.47 0.00 0.00 33.84 33.54 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 -0.98 0.07 -0.02 3.34 -2.24 0.71 0.29 114.28 115.45 2cql n THR 85 Ca 0.08 -0.26 -0.03 0.00 -2.27 0.00 0.00 64.05 61.57 2cql n THR 85 Cb 0.36 0.16 -0.01 0.00 -2.10 0.00 0.00 70.33 68.73 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 -1.92 0.92 0.00 3.22 4.77 0.12 -4.85 117.00 119.27 2cql n LEU 86 Ca -0.03 0.03 0.00 0.00 -0.03 0.00 0.00 56.01 55.97 2cql n LEU 86 Cb 0.33 -0.10 0.00 0.00 -2.33 0.00 0.00 43.42 41.32 2cql n LEU 86 CO 0.22 0.19 0.00 0.61 -1.33 0.00 0.00 177.39 177.08 2cql n GLY 87 N 2.92 1.25 3.62 -0.72 0.00 -0.69 -5.02 105.19 106.55 2cql n GLY 87 Ca -0.07 -0.42 -0.04 0.00 0.00 0.00 0.00 46.02 45.49 2cql n GLY 87 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cql s SER 88 N -4.00 -0.19 0.00 1.61 1.04 -1.26 -4.57 113.70 106.33 2cql s SER 88 Ca 0.00 -0.14 0.00 0.00 0.48 0.00 0.00 55.95 56.29 2cql s SER 88 Cb 0.00 0.30 0.00 0.00 0.10 0.00 0.00 66.02 66.42 2cql s SER 88 CO 0.00 -0.53 0.00 0.61 0.98 0.00 0.00 173.24 174.30 2cql n GLY 89 N -0.33 4.86 3.77 7.32 0.00 -1.26 -5.13 105.19 114.42 2cql n GLY 89 Ca -0.06 -1.05 -0.33 0.00 0.00 0.00 0.00 46.02 44.58 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 -4.51 2.80 -0.20 1.61 0.04 -1.26 -5.04 135.00 128.43 2cql s PRO 90 Ca 0.00 1.39 -0.02 0.00 0.04 0.00 0.00 61.00 62.40 2cql s PRO 90 Cb 0.00 -1.95 -0.00 0.00 0.04 0.00 0.00 34.50 32.59 2cql s PRO 90 CO 0.00 -1.25 -0.09 0.45 0.04 0.00 0.00 177.00 176.15 2cql s SER 91 N -2.60 4.02 -0.58 6.66 0.15 -1.26 -4.60 113.70 115.49 2cql s SER 91 Ca 0.67 -0.44 -0.03 0.00 0.70 0.00 0.00 55.95 56.84 2cql s SER 91 Cb -0.20 -1.67 0.00 0.00 -1.71 0.00 0.00 66.02 62.44 2cql s SER 91 CO 0.42 0.00 0.50 -0.24 1.20 0.00 0.00 173.24 175.12 2cql n SER 92 N 4.63 -3.58 -0.07 5.45 2.88 -1.26 -5.37 113.62 116.30 2cql n SER 92 Ca -0.19 -0.24 0.01 0.00 -1.33 0.00 0.00 58.87 57.12 2cql n SER 92 Cb 0.51 -2.49 0.01 0.00 -0.75 0.00 0.00 64.21 61.49 2cql n SER 92 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42