#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cql n SER -5 N 0.00 1.50 -3.96 1.61 7.64 -1.26 -4.90 113.62 114.26 2cql n SER -5 Ca 0.00 -0.11 -0.26 0.00 1.01 0.00 0.00 58.87 59.50 2cql n SER -5 Cb 0.00 -1.28 -0.17 0.00 -1.01 0.00 0.00 64.21 61.75 2cql n SER -5 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 2cql s SER -4 N 10.30 2.07 0.00 6.43 1.04 -1.26 -5.09 113.70 127.20 2cql s SER -4 Ca 1.14 -0.32 0.00 0.00 0.48 0.00 0.00 55.95 57.26 2cql s SER -4 Cb -0.69 -0.86 0.00 0.00 0.10 0.00 0.00 66.02 64.56 2cql s SER -4 CO 0.38 -0.06 0.00 0.61 0.98 0.00 0.00 173.24 175.15 2cql n GLY -3 N 4.53 -0.04 3.93 7.32 0.00 -1.26 -5.13 105.19 114.53 2cql n GLY -3 Ca -0.17 -1.60 -0.25 0.00 0.00 0.00 0.00 46.02 44.00 2cql n GLY -3 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2cql s SER -2 N -4.00 6.01 -0.59 1.61 0.15 -1.26 -5.01 113.70 110.61 2cql s SER -2 Ca 0.00 0.60 -0.00 0.00 0.70 0.00 0.00 55.95 57.25 2cql s SER -2 Cb 0.00 -1.89 0.46 0.00 -1.71 0.00 0.00 66.02 62.88 2cql s SER -2 CO 0.00 -0.66 1.86 -1.20 1.20 0.00 0.00 173.24 174.45 2cql n SER -1 N -2.18 7.07 -3.15 5.45 7.64 -1.26 -4.83 113.62 122.36 2cql n SER -1 Ca 0.01 -3.78 0.04 0.00 1.01 0.00 0.00 58.87 56.15 2cql n SER -1 Cb 0.57 -0.85 -0.01 0.00 -1.01 0.00 0.00 64.21 62.91 2cql n SER -1 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 2cql s GLY 0 N -2.18 -0.94 0.25 0.23 0.00 -1.26 -5.13 107.32 98.28 2cql s GLY 0 Ca 0.62 1.83 0.03 0.00 0.00 0.00 0.00 44.72 47.20 2cql s GLY 0 CO 0.00 3.66 0.04 1.06 0.00 0.00 0.00 173.10 177.86 2cql s MET 1 N 2.88 1.40 1.20 2.90 1.00 -1.26 -5.11 119.30 122.30 2cql s MET 1 Ca 0.14 -1.73 -0.17 0.00 0.00 0.00 0.00 55.69 53.93 2cql s MET 1 Cb -0.11 -0.50 0.23 0.00 0.00 0.00 0.00 34.83 34.45 2cql s MET 1 CO -0.21 -0.19 0.55 1.63 0.00 0.00 0.00 175.02 176.80 2cql n LYS 2 N -0.46 -2.59 -1.73 2.03 4.76 -1.26 -4.80 118.16 114.11 2cql n LYS 2 Ca -0.03 -0.74 -0.34 0.00 -2.87 0.00 0.00 58.31 54.33 2cql n LYS 2 Cb 0.65 -1.88 -0.00 0.00 -1.84 0.00 0.00 35.03 31.95 2cql n LYS 2 CO 0.00 0.00 0.00 0.25 -1.37 0.00 0.00 177.40 176.28 2cql n THR 3 N -4.90 3.47 -1.49 -0.18 -2.24 -1.26 -4.14 114.28 103.54 2cql n THR 3 Ca 0.03 -3.71 -0.56 0.00 -2.27 0.00 0.00 64.05 57.54 2cql n THR 3 Cb 0.56 -1.40 -0.07 0.00 -2.10 0.00 0.00 70.33 67.33 2cql n THR 3 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2cql n ILE 4 N 0.09 0.37 -3.65 2.28 0.00 -1.26 -4.64 119.36 112.55 2cql n ILE 4 Ca 0.52 -0.09 -0.39 0.00 0.00 0.00 0.00 62.75 62.78 2cql n ILE 4 Cb 0.37 -0.11 -0.10 0.00 0.00 0.00 0.00 39.64 39.80 2cql n ILE 4 CO 0.00 0.00 0.00 -0.76 0.00 0.00 0.00 176.55 175.79 2cql s LEU 5 N 0.56 5.05 -0.25 9.51 1.43 -1.26 -3.99 118.68 129.73 2cql s LEU 5 Ca 0.85 -1.53 -0.02 0.00 -1.03 0.00 0.00 54.13 52.40 2cql s LEU 5 Cb -1.17 -1.95 0.14 0.00 0.03 0.00 0.00 46.19 43.24 2cql s LEU 5 CO 0.56 -0.51 0.37 -0.94 0.23 0.00 0.00 176.35 176.06 2cql s SER 6 N 2.00 0.36 0.20 2.29 1.04 -1.26 -5.16 113.70 113.18 2cql s SER 6 Ca 0.03 0.08 0.09 0.00 0.48 0.00 0.00 55.95 56.63 2cql s SER 6 Cb -0.23 1.07 -0.04 0.00 0.10 0.00 0.00 66.02 66.92 2cql s SER 6 CO 0.01 -0.31 -0.04 0.54 0.98 0.00 0.00 173.24 174.42 2cql s ASN 7 N 2.53 4.48 0.15 7.02 2.20 -1.26 -4.81 114.94 125.25 2cql s ASN 7 Ca 0.12 -0.55 0.03 0.00 -0.94 0.00 0.00 52.86 51.52 2cql s ASN 7 Cb -0.15 -0.84 -0.04 0.00 -2.00 0.00 0.00 41.25 38.23 2cql s ASN 7 CO -0.19 0.07 0.22 -1.58 -2.94 0.00 0.00 177.10 172.68 2cql s GLN 8 N -3.11 3.21 0.05 3.55 0.74 -0.70 -4.97 119.66 118.42 2cql s GLN 8 Ca 0.28 -0.70 0.09 0.00 0.05 0.00 0.00 55.36 55.07 2cql s GLN 8 Cb -0.08 -2.84 -0.03 0.00 1.10 0.00 0.00 33.01 31.16 2cql s GLN 8 CO 0.17 0.51 -0.25 0.95 -0.55 0.00 0.00 175.29 176.12 2cql s THR 9 N -1.72 2.05 0.09 -0.34 -4.23 -1.26 -0.72 115.64 109.50 2cql s THR 9 Ca 0.33 -1.37 0.08 0.00 -1.18 0.00 0.00 61.69 59.56 2cql s THR 9 Cb -0.11 -1.76 -0.04 0.00 1.34 0.00 0.00 72.50 71.94 2cql s THR 9 CO 0.26 0.32 -0.19 -0.69 -0.54 0.00 0.00 174.62 173.79 2cql s VAL 10 N -0.81 2.78 -0.03 2.29 1.01 0.90 -4.96 120.40 121.57 2cql s VAL 10 Ca 0.11 -1.39 0.02 0.00 0.00 0.00 0.00 61.98 60.72 2cql s VAL 10 Cb -0.10 -2.23 -0.03 0.00 0.00 0.00 0.00 36.38 34.02 2cql s VAL 10 CO 0.02 0.20 -0.05 -0.62 0.00 0.00 0.00 175.10 174.65 2cql s ASP 11 N -1.84 4.76 -0.02 3.32 2.15 -1.26 -1.47 116.67 122.30 2cql s ASP 11 Ca 0.16 -0.05 0.05 0.00 0.43 0.00 0.00 52.55 53.14 2cql s ASP 11 Cb -0.10 -1.18 -0.01 0.00 -0.30 0.00 0.00 42.92 41.32 2cql s ASP 11 CO 0.08 0.32 -0.17 -0.63 -0.17 0.00 0.00 175.17 174.60 2cql s ILE 12 N -0.93 1.35 0.00 4.11 1.01 0.56 -4.96 121.20 122.34 2cql s ILE 12 Ca 0.15 -0.71 0.00 0.00 0.00 0.00 0.00 60.65 60.09 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 0.39 0.00 -0.81 0.00 0.00 0.00 174.94 174.57 2cql n PRO 13 N 2.87 -0.53 -0.02 2.79 -0.04 -1.26 -4.23 135.00 134.58 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 0.54 0.00 -0.11 0.00 -0.04 0.00 0.00 33.50 33.89 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 -1.14 0.64 0.00 0.54 0.28 -1.26 -4.35 120.64 115.34 2cql n GLU 14 Ca 0.00 -0.11 0.15 0.00 -0.16 0.00 0.00 57.16 57.04 2cql n GLU 14 Cb 0.00 -1.34 0.82 0.00 1.43 0.00 0.00 31.44 32.34 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 -2.07 0.41 -4.34 -1.84 6.94 -1.26 -4.81 115.26 108.29 2cql n ASN 15 Ca -0.05 -1.08 -0.28 0.00 -0.02 0.00 0.00 54.58 53.15 2cql n ASN 15 Cb 0.46 -0.01 -0.14 0.00 -2.36 0.00 0.00 39.78 37.73 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 -2.04 2.06 -0.11 3.53 1.01 -1.26 -4.50 120.40 119.09 2cql s VAL 16 Ca 0.44 -1.54 0.02 0.00 0.00 0.00 0.00 61.98 60.89 2cql s VAL 16 Cb 0.22 -1.81 0.01 0.00 0.00 0.00 0.00 36.38 34.80 2cql s VAL 16 CO 0.37 0.16 -0.16 -1.81 0.00 0.00 0.00 175.10 173.67 2cql s ASP 17 N -1.68 2.51 -0.05 3.32 1.01 -0.35 -4.81 116.67 116.62 2cql s ASP 17 Ca 0.11 -0.45 0.05 0.00 0.71 0.00 0.00 52.55 52.98 2cql s ASP 17 Cb -0.10 -1.12 -0.01 0.00 1.01 0.00 0.00 42.92 42.70 2cql s ASP 17 CO 0.04 0.02 -0.22 -0.63 0.21 0.00 0.00 175.17 174.59 2cql s ILE 18 N 1.01 1.78 -0.12 0.77 1.09 -1.26 0.90 121.20 125.37 2cql s ILE 18 Ca -0.06 -0.92 0.02 0.00 -1.10 0.00 0.00 60.65 58.59 2cql s ILE 18 Cb -0.15 -1.52 -0.01 0.00 -1.06 0.00 0.00 42.46 39.73 2cql s ILE 18 CO -0.02 0.50 -0.18 -0.89 -0.10 0.00 0.00 174.94 174.25 2cql s THR 19 N -0.08 2.56 -0.25 2.92 2.01 0.13 -4.95 115.64 117.97 2cql s THR 19 Ca -0.04 -0.83 -0.08 0.00 0.31 0.00 0.00 61.69 61.05 2cql s THR 19 Cb -0.13 -2.04 -0.04 0.00 0.01 0.00 0.00 72.50 70.31 2cql s THR 19 CO 0.03 0.54 0.10 -0.76 -0.69 0.00 0.00 174.62 173.84 2cql s LEU 20 N 0.46 3.63 -0.33 4.42 1.43 -1.26 -0.16 118.68 126.86 2cql s LEU 20 Ca -0.13 -0.13 0.03 0.00 -1.03 0.00 0.00 54.13 52.87 2cql s LEU 20 Cb -0.17 -1.98 0.10 0.00 0.03 0.00 0.00 46.19 44.17 2cql s LEU 20 CO 0.06 -0.02 0.05 -0.54 0.23 0.00 0.00 176.35 176.12 2cql s LYS 21 N 1.56 1.35 3.52 1.70 1.02 0.12 -4.99 119.74 124.02 2cql s LYS 21 Ca 0.06 -1.64 0.00 0.00 0.02 0.00 0.00 55.97 54.41 2cql s LYS 21 Cb -0.15 -2.90 0.00 0.00 -0.52 0.00 0.00 37.83 34.26 2cql s LYS 21 CO 0.05 -0.92 0.00 0.41 -0.92 0.00 0.00 175.35 173.97 2cql n GLY 22 N 4.41 0.35 0.07 -3.33 0.00 -1.26 -0.57 105.19 104.86 2cql n GLY 22 Ca 0.01 0.63 0.09 0.00 0.00 0.00 0.00 46.02 46.75 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 1.45 -5.11 1.61 5.12 -1.26 -5.00 116.66 113.46 2cql n ARG 23 Ca 0.00 -2.43 -0.32 0.00 -1.93 0.00 0.00 57.85 53.17 2cql n ARG 23 Cb 0.00 -1.43 -0.17 0.00 -1.16 0.00 0.00 32.46 29.70 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 -2.62 2.07 -0.22 0.55 2.01 0.26 -0.89 115.64 116.80 2cql s THR 24 Ca 0.28 -1.01 -0.07 0.00 0.31 0.00 0.00 61.69 61.20 2cql s THR 24 Cb 0.24 -1.79 -0.03 0.00 0.01 0.00 0.00 72.50 70.93 2cql s THR 24 CO 0.03 0.56 0.07 -0.69 -0.69 0.00 0.00 174.62 173.89 2cql s VAL 25 N 0.43 4.49 -0.13 3.82 1.01 -0.65 -0.70 120.40 128.67 2cql s VAL 25 Ca -0.17 -0.12 -0.01 0.00 0.00 0.00 0.00 61.98 61.68 2cql s VAL 25 Cb -0.18 -3.07 -0.02 0.00 0.00 0.00 0.00 36.38 33.11 2cql s VAL 25 CO 0.07 0.38 -0.08 -0.63 0.00 0.00 0.00 175.10 174.84 2cql s ILE 26 N 1.15 3.49 -0.08 2.22 1.01 0.77 -1.33 121.20 128.43 2cql s ILE 26 Ca 0.04 -0.51 0.05 0.00 0.00 0.00 0.00 60.65 60.23 2cql s ILE 26 Cb -0.14 -2.49 -0.01 0.00 0.01 0.00 0.00 42.46 39.83 2cql s ILE 26 CO 0.03 0.52 -0.23 -0.69 0.00 0.00 0.00 174.94 174.57 2cql s VAL 27 N 0.16 2.18 -0.13 2.92 1.01 0.18 0.17 120.40 126.88 2cql s VAL 27 Ca -0.04 -1.00 0.01 0.00 0.00 0.00 0.00 61.98 60.95 2cql s VAL 27 Cb -0.14 -1.82 0.02 0.00 0.00 0.00 0.00 36.38 34.44 2cql s VAL 27 CO 0.04 0.56 -0.16 -0.75 0.00 0.00 0.00 175.10 174.79 2cql s LYS 28 N 0.08 2.44 0.24 2.72 2.20 0.26 -0.64 119.74 127.04 2cql s LYS 28 Ca -0.10 -0.63 0.06 0.00 -0.36 0.00 0.00 55.97 54.93 2cql s LYS 28 Cb -0.16 -2.11 -0.05 0.00 -1.51 0.00 0.00 37.83 34.00 2cql s LYS 28 CO 0.06 -0.13 -0.06 0.20 -0.36 0.00 0.00 175.35 175.06 2cql s GLY 29 N 1.15 1.63 0.00 5.54 0.00 0.71 -1.21 107.32 115.15 2cql s GLY 29 Ca -0.02 -1.80 0.11 0.00 0.00 0.00 0.00 44.72 43.02 2cql s GLY 29 CO -0.06 -1.76 1.09 -1.55 0.00 0.00 0.00 173.10 170.82 2cql n PRO 30 N -0.48 0.49 0.00 2.90 -0.04 -0.97 -1.80 135.00 135.10 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 -1.35 0.00 0.00 -0.04 0.00 0.00 33.50 32.74 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 -0.85 3.26 0.00 0.54 1.74 0.17 -5.00 116.66 116.52 2cql n ARG 31 Ca 0.08 -0.22 0.00 0.00 -0.77 0.00 0.00 57.85 56.95 2cql n ARG 31 Cb 0.04 -0.71 0.00 0.00 -1.02 0.00 0.00 32.46 30.77 2cql n ARG 31 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2cql n GLY 32 N 0.53 -0.19 3.06 -0.13 0.00 -0.74 -4.86 105.19 102.85 2cql n GLY 32 Ca 0.00 -1.40 -0.28 0.00 0.00 0.00 0.00 46.02 44.35 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 -1.86 1.45 -0.03 2.61 2.01 -1.26 -0.21 115.64 118.35 2cql s THR 33 Ca 0.00 -0.63 0.03 0.00 0.31 0.00 0.00 61.69 61.40 2cql s THR 33 Cb 0.00 -1.32 0.00 0.00 0.01 0.00 0.00 72.50 71.20 2cql s THR 33 CO 0.00 0.43 -0.10 -0.76 -0.69 0.00 0.00 174.62 173.50 2cql s LEU 34 N 0.87 1.81 -0.02 4.42 1.43 0.19 -5.02 118.68 122.37 2cql s LEU 34 Ca -0.09 -0.19 -0.08 0.00 -1.03 0.00 0.00 54.13 52.74 2cql s LEU 34 Cb -0.15 -0.57 0.01 0.00 0.03 0.00 0.00 46.19 45.51 2cql s LEU 34 CO 0.00 0.07 0.16 0.00 0.23 0.00 0.00 176.35 176.82 2cql s ARG 35 N 0.15 0.43 -0.01 1.70 1.70 -1.26 0.50 118.95 122.15 2cql s ARG 35 Ca -0.03 -0.21 0.02 0.00 -0.47 0.00 0.00 55.73 55.05 2cql s ARG 35 Cb -0.08 0.18 -0.00 0.00 -0.57 0.00 0.00 34.95 34.48 2cql s ARG 35 CO 0.00 -0.10 -0.08 0.50 -1.08 0.00 0.00 175.30 174.55 2cql s ARG 36 N -0.99 0.71 -0.22 3.89 3.00 -0.44 -5.00 118.95 119.89 2cql s ARG 36 Ca -0.11 -0.29 -0.11 0.00 -1.00 0.00 0.00 55.73 54.22 2cql s ARG 36 Cb -0.06 -0.68 -0.05 0.00 0.00 0.00 0.00 34.95 34.16 2cql s ARG 36 CO 0.01 0.16 0.19 0.34 0.00 0.00 0.00 175.30 176.00 2cql s ASP 37 N -0.10 6.19 -0.21 -2.12 2.15 -1.26 -1.64 116.67 119.68 2cql s ASP 37 Ca 0.02 0.20 0.13 0.00 0.43 0.00 0.00 52.55 53.33 2cql s ASP 37 Cb -0.04 -2.12 0.43 0.00 -0.30 0.00 0.00 42.92 40.89 2cql s ASP 37 CO -0.00 0.07 1.31 0.49 -0.17 0.00 0.00 175.17 176.87 2cql n PHE 38 N 4.12 0.49 0.17 -5.34 3.72 -0.07 -4.79 117.46 115.76 2cql n PHE 38 Ca -0.14 -1.29 -0.07 0.00 -0.05 0.00 0.00 57.45 55.90 2cql n PHE 38 Cb 0.52 -0.31 -0.03 0.00 -0.94 0.00 0.00 39.48 38.72 2cql n PHE 38 CO 0.00 0.00 0.00 -0.91 -0.05 0.00 0.00 176.76 175.80 2cql h ASN 39 N 0.89 -0.38 -1.52 4.37 2.35 -1.92 -2.91 115.58 116.45 2cql h ASN 39 Ca 0.07 0.01 0.45 0.00 -0.55 0.00 0.00 56.30 56.28 2cql h ASN 39 Cb 1.28 0.10 -0.07 0.00 0.05 0.00 0.00 38.32 39.68 2cql h ASN 39 CO 0.16 -0.23 1.09 0.00 -1.65 0.00 0.00 177.43 176.79 2cql n HIS 40 N -3.43 0.07 -3.41 1.19 1.44 -1.26 -4.03 115.22 105.78 2cql n HIS 40 Ca -0.06 0.07 -0.38 0.00 -2.01 0.00 0.00 57.72 55.35 2cql n HIS 40 Cb 0.18 -0.47 -0.06 0.00 0.12 0.00 0.00 29.99 29.76 2cql n HIS 40 CO 0.00 0.00 0.00 0.42 -2.81 0.00 0.00 176.34 173.95 2cql s ILE 41 N -4.53 5.17 -0.35 0.61 1.01 -1.10 -5.05 121.20 116.96 2cql s ILE 41 Ca -0.04 0.83 -0.18 0.00 0.00 0.00 0.00 60.65 61.26 2cql s ILE 41 Cb 0.22 -3.75 -0.00 0.00 0.01 0.00 0.00 42.46 38.94 2cql s ILE 41 CO 0.70 0.41 0.53 0.20 0.00 0.00 0.00 174.94 176.78 2cql s ASN 42 N 0.15 6.33 0.19 3.58 0.01 -1.26 -4.95 114.94 118.99 2cql s ASN 42 Ca 0.23 -0.00 -0.03 0.00 -0.71 0.00 0.00 52.86 52.35 2cql s ASN 42 Cb -0.15 -2.27 0.01 0.00 0.41 0.00 0.00 41.25 39.25 2cql s ASN 42 CO 0.10 -0.49 0.30 1.33 -1.51 0.00 0.00 177.10 176.83 2cql n VAL 43 N 5.44 0.00 -4.93 1.60 0.24 -1.26 -4.80 118.33 114.61 2cql n VAL 43 Ca -0.04 -0.80 -0.33 0.00 -2.04 0.00 0.00 64.34 61.13 2cql n VAL 43 Cb 0.49 0.55 -0.15 0.00 -1.47 0.00 0.00 33.84 33.26 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 -2.30 3.09 0.03 7.34 8.01 -0.45 -5.02 118.70 129.40 2cql s GLU 44 Ca 0.13 -0.75 0.01 0.00 0.01 0.00 0.00 54.97 54.37 2cql s GLU 44 Cb -0.01 -2.48 -0.02 0.00 -4.31 0.00 0.00 34.13 27.31 2cql s GLU 44 CO 0.09 0.29 -0.05 -0.51 0.01 0.00 0.00 175.26 175.09 2cql s LEU 45 N 0.12 2.26 -0.01 1.80 1.43 -1.26 -0.00 118.68 123.02 2cql s LEU 45 Ca -0.08 -0.55 -0.10 0.00 -1.03 0.00 0.00 54.13 52.37 2cql s LEU 45 Cb -0.15 -0.01 0.01 0.00 0.03 0.00 0.00 46.19 46.07 2cql s LEU 45 CO 0.05 -0.27 0.20 -0.44 0.23 0.00 0.00 176.35 176.12 2cql s SER 46 N -1.59 -0.06 -0.08 2.29 0.01 -0.63 -4.98 113.70 108.67 2cql s SER 46 Ca -0.12 -0.08 -0.12 0.00 1.31 0.00 0.00 55.95 56.94 2cql s SER 46 Cb -0.09 0.25 -0.05 0.00 0.21 0.00 0.00 66.02 66.34 2cql s SER 46 CO -0.01 -0.38 0.28 -0.22 0.41 0.00 0.00 173.24 173.32 2cql s LEU 47 N -1.29 4.39 -0.05 2.44 0.20 -1.26 -1.01 118.68 122.09 2cql s LEU 47 Ca -0.14 0.67 0.03 0.00 0.69 0.00 0.00 54.13 55.38 2cql s LEU 47 Cb -0.07 -2.34 0.01 0.00 -0.43 0.00 0.00 46.19 43.36 2cql s LEU 47 CO 0.02 0.31 -0.13 -0.76 -0.29 0.00 0.00 176.35 175.50 2cql s LEU 48 N -0.70 1.75 -0.43 -0.68 1.43 -0.12 -4.90 118.68 115.02 2cql s LEU 48 Ca 0.19 -0.30 0.08 0.00 -1.03 0.00 0.00 54.13 53.07 2cql s LEU 48 Cb -0.14 -0.82 0.34 0.00 0.03 0.00 0.00 46.19 45.60 2cql s LEU 48 CO 0.08 0.07 1.06 0.61 0.23 0.00 0.00 176.35 178.40 2cql n GLY 49 N 3.53 1.32 0.07 -3.19 0.00 -1.26 -0.55 105.19 105.10 2cql n GLY 49 Ca -0.21 -0.39 -0.10 0.00 0.00 0.00 0.00 46.02 45.33 2cql n GLY 49 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2cql h LYS 50 N 2.91 0.00 0.00 1.61 1.79 -1.96 -3.43 116.57 117.49 2cql h LYS 50 Ca -0.08 0.00 -0.00 0.00 -2.18 0.00 0.00 60.65 58.39 2cql h LYS 50 Cb 1.09 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.74 2cql h LYS 50 CO 0.20 0.64 -1.03 0.36 -1.08 0.00 0.00 179.45 178.54 2cql n LYS 51 N -4.65 0.81 -3.53 3.15 -0.00 -1.26 -5.09 118.16 107.59 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 0.34 -1.01 -0.02 0.00 -0.00 0.00 0.00 35.03 34.33 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 -2.03 1.30 -0.25 -1.58 2.20 -1.26 -5.11 119.74 113.01 2cql s LYS 52 Ca -0.00 -0.55 -0.28 0.00 -0.36 0.00 0.00 55.97 54.78 2cql s LYS 52 Cb 0.00 0.55 -0.05 0.00 -1.51 0.00 0.00 37.83 36.83 2cql s LYS 52 CO 0.02 -0.58 2.22 0.15 -0.36 0.00 0.00 175.35 176.80 2cql s LYS 53 N -3.67 3.05 -0.00 4.03 1.02 -1.26 -4.21 119.74 118.70 2cql s LYS 53 Ca 0.04 1.94 0.04 0.00 0.02 0.00 0.00 55.97 58.01 2cql s LYS 53 Cb -0.02 -4.38 -0.01 0.00 -0.52 0.00 0.00 37.83 32.89 2cql s LYS 53 CO -0.08 -2.20 -0.13 1.03 -0.92 0.00 0.00 175.35 173.05 2cql s ARG 54 N 6.49 1.04 -0.19 1.68 0.52 0.28 -0.33 118.95 128.45 2cql s ARG 54 Ca 0.99 -0.50 -0.03 0.00 -0.52 0.00 0.00 55.73 55.67 2cql s ARG 54 Cb -0.31 -1.01 -0.02 0.00 0.52 0.00 0.00 34.95 34.13 2cql s ARG 54 CO 0.34 0.27 -0.05 -1.17 0.02 0.00 0.00 175.30 174.71 2cql s LEU 55 N -0.40 2.98 -0.29 2.53 2.96 -0.54 -0.95 118.68 124.97 2cql s LEU 55 Ca 0.05 -0.30 -0.16 0.00 -0.22 0.00 0.00 54.13 53.50 2cql s LEU 55 Cb -0.05 -1.73 -0.03 0.00 0.50 0.00 0.00 46.19 44.87 2cql s LEU 55 CO -0.00 0.06 0.41 -0.60 -1.32 0.00 0.00 176.35 174.90 2cql s ARG 56 N 0.98 3.90 -0.25 1.98 3.52 -0.18 -0.07 118.95 128.84 2cql s ARG 56 Ca 0.00 -0.01 -0.08 0.00 -0.13 0.00 0.00 55.73 55.51 2cql s ARG 56 Cb -0.15 -3.70 -0.03 0.00 -1.56 0.00 0.00 34.95 29.51 2cql s ARG 56 CO 0.00 -0.38 0.08 0.08 -0.81 0.00 0.00 175.30 174.28 2cql s VAL 57 N 2.15 4.45 0.06 7.11 1.01 0.10 -1.60 120.40 133.67 2cql s VAL 57 Ca 0.16 -0.13 0.07 0.00 0.00 0.00 0.00 61.98 62.08 2cql s VAL 57 Cb -0.16 -3.08 -0.03 0.00 0.00 0.00 0.00 36.38 33.11 2cql s VAL 57 CO 0.11 0.34 -0.19 -0.62 0.00 0.00 0.00 175.10 174.73 2cql s ASP 58 N 1.55 2.33 0.33 3.32 2.15 1.00 -1.73 116.67 125.61 2cql s ASP 58 Ca 0.06 -0.56 0.05 0.00 0.43 0.00 0.00 52.55 52.53 2cql s ASP 58 Cb -0.15 -0.17 -0.07 0.00 -0.30 0.00 0.00 42.92 42.24 2cql s ASP 58 CO 0.04 0.10 0.02 -0.54 -0.17 0.00 0.00 175.17 174.63 2cql s LYS 59 N -1.38 1.68 -0.37 4.34 -0.14 -1.26 -1.34 119.74 121.26 2cql s LYS 59 Ca 0.06 -1.92 -0.41 0.00 -1.36 0.00 0.00 55.97 52.34 2cql s LYS 59 Cb -0.09 -1.07 -0.16 0.00 -1.68 0.00 0.00 37.83 34.83 2cql s LYS 59 CO 0.02 -0.11 1.85 0.91 -0.76 0.00 0.00 175.35 177.27 2cql n TRP 60 N -0.71 1.78 -2.02 3.18 7.02 -1.26 -4.81 117.44 120.62 2cql n TRP 60 Ca -0.03 0.66 -0.43 0.00 -1.02 0.00 0.00 57.50 56.67 2cql n TRP 60 Cb 0.66 -2.40 -0.03 0.00 -2.42 0.00 0.00 31.31 27.12 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 4.46 1.92 0.00 -5.99 0.51 -1.26 -4.66 118.94 113.92 2cql s TRP 61 Ca 1.05 0.48 0.00 0.00 -2.12 0.00 0.00 56.10 55.51 2cql s TRP 61 Cb -1.19 -4.02 0.00 0.00 -0.81 0.00 0.00 33.47 27.45 2cql s TRP 61 CO 0.66 -3.24 0.00 0.41 -0.51 0.00 0.00 176.95 174.28 2cql n GLY 62 N 4.86 -0.31 3.10 0.98 0.00 -1.26 -4.64 105.19 107.92 2cql n GLY 62 Ca 0.20 0.44 -0.22 0.00 0.00 0.00 0.00 46.02 46.44 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 -3.36 -1.14 1.61 2.85 -1.26 -4.44 115.26 109.52 2cql n ASN 63 Ca 0.00 -0.54 -0.03 0.00 -0.11 0.00 0.00 54.58 53.90 2cql n ASN 63 Cb 0.00 -0.87 0.07 0.00 1.24 0.00 0.00 39.78 40.23 2cql n ASN 63 CO 0.00 0.00 0.00 -1.14 -2.11 0.00 0.00 177.26 174.01 2cql n ARG 64 N -3.25 1.64 0.08 1.20 0.63 -1.26 -3.98 116.66 111.73 2cql n ARG 64 Ca 0.08 -0.83 -0.07 0.00 -0.92 0.00 0.00 57.85 56.12 2cql n ARG 64 Cb 0.44 -1.48 -0.04 0.00 0.45 0.00 0.00 32.46 31.82 2cql n ARG 64 CO 0.00 0.00 0.00 -0.22 -2.51 0.00 0.00 177.63 174.90 2cql h LYS 65 N 0.62 0.04 -0.17 -0.14 1.63 -1.92 -3.19 116.57 113.44 2cql h LYS 65 Ca 0.10 -0.06 0.05 0.00 -0.85 0.00 0.00 60.65 59.89 2cql h LYS 65 Cb 1.25 0.02 -0.01 0.00 -0.60 0.00 0.00 32.23 32.89 2cql h LYS 65 CO 0.23 0.92 0.18 1.05 -3.45 0.00 0.00 179.45 178.38 2cql h GLU 66 N 0.02 0.00 -0.03 1.90 4.11 -1.83 -1.34 114.58 117.41 2cql h GLU 66 Ca -0.02 0.00 -0.01 0.00 0.07 0.00 0.00 59.36 59.40 2cql h GLU 66 Cb 1.60 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.85 2cql h GLU 66 CO 0.12 0.00 -0.03 -0.07 0.07 0.00 0.00 179.01 179.10 2cql h LEU 67 N 0.00 0.07 -0.49 3.06 4.07 -1.87 -0.34 115.31 119.81 2cql h LEU 67 Ca 0.08 -0.50 -0.05 0.00 0.08 0.00 0.00 57.88 57.49 2cql h LEU 67 Cb 0.44 -0.02 -0.02 0.00 1.08 0.00 0.00 40.66 42.14 2cql h LEU 67 CO -0.00 0.56 0.11 0.00 -1.08 0.00 0.00 178.44 178.03 2cql h ALA 68 N 0.52 0.65 -0.53 1.53 0.00 -1.49 -2.10 119.26 117.83 2cql h ALA 68 Ca 0.00 -0.21 -0.10 0.00 0.00 0.00 0.00 54.91 54.60 2cql h ALA 68 Cb 0.54 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 2cql h ALA 68 CO 0.01 0.35 -0.06 1.15 0.00 0.00 0.00 179.25 180.70 2cql h THR 69 N 0.68 1.26 -0.80 0.00 2.02 -1.33 -2.31 112.91 112.44 2cql h THR 69 Ca 0.15 -1.18 -0.05 0.00 0.77 0.00 0.00 66.41 66.11 2cql h THR 69 Cb 0.34 0.91 -0.03 0.00 -1.74 0.00 0.00 68.15 67.63 2cql h THR 69 CO 0.00 0.42 0.31 0.58 0.37 0.00 0.00 175.52 177.20 2cql h VAL 70 N 0.87 1.26 -0.37 3.16 2.07 -0.89 -0.50 116.25 121.86 2cql h VAL 70 Ca 0.15 -0.83 -0.06 0.00 0.82 0.00 0.00 66.70 66.78 2cql h VAL 70 Cb 0.59 0.32 -0.01 0.00 -1.52 0.00 0.00 31.29 30.67 2cql h VAL 70 CO 0.04 0.34 -0.01 0.03 0.02 0.00 0.00 177.57 177.99 2cql h ARG 71 N 1.16 0.66 0.06 1.57 3.08 -1.21 0.15 114.38 119.85 2cql h ARG 71 Ca 0.26 -0.21 -0.00 0.00 0.07 0.00 0.00 59.98 60.10 2cql h ARG 71 Cb 0.22 -0.06 0.00 0.00 0.08 0.00 0.00 29.97 30.22 2cql h ARG 71 CO -0.02 0.77 -0.03 1.15 -1.07 0.00 0.00 179.97 180.77 2cql h THR 72 N 0.48 1.09 -0.30 2.04 2.02 -1.22 -0.57 112.91 116.45 2cql h THR 72 Ca 0.10 -0.52 -0.02 0.00 0.77 0.00 0.00 66.41 66.75 2cql h THR 72 Cb 0.47 1.43 -0.01 0.00 -1.74 0.00 0.00 68.15 68.30 2cql h THR 72 CO 0.02 0.13 0.10 0.40 0.37 0.00 0.00 175.52 176.54 2cql h ILE 73 N -0.32 1.19 -0.79 3.11 2.04 -1.10 -2.09 117.51 119.57 2cql h ILE 73 Ca -0.01 -0.61 0.01 0.00 1.00 0.00 0.00 64.86 65.25 2cql h ILE 73 Cb 0.28 1.04 -0.04 0.00 -0.74 0.00 0.00 36.82 37.36 2cql h ILE 73 CO 0.01 0.21 0.52 0.00 0.00 0.00 0.00 178.15 178.89 2cql h SER 75 N 1.04 1.01 -0.25 0.00 0.87 -0.84 -0.91 113.55 114.47 2cql h SER 75 Ca 0.29 -0.31 -0.00 0.00 -1.23 0.00 0.00 61.79 60.54 2cql h SER 75 Cb -0.08 -0.27 -0.01 0.00 -0.44 0.00 0.00 62.40 61.59 2cql h SER 75 CO -0.07 1.07 0.15 0.45 -0.53 0.00 0.00 176.83 177.90 2cql h HIS 76 N 0.91 0.34 -0.10 2.24 -0.00 -0.77 0.22 115.15 118.00 2cql h HIS 76 Ca 0.16 -0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.52 2cql h HIS 76 Cb 0.56 -0.11 -0.00 0.00 -0.00 0.00 0.00 27.41 27.85 2cql h HIS 76 CO 0.04 0.27 0.01 0.28 -0.00 0.00 0.00 177.93 178.53 2cql h VAL 77 N 0.31 1.22 -0.82 2.45 2.07 -1.33 -1.39 116.25 118.75 2cql h VAL 77 Ca 0.09 -0.68 -0.01 0.00 0.82 0.00 0.00 66.70 66.92 2cql h VAL 77 Cb 0.03 1.49 -0.04 0.00 -1.52 0.00 0.00 31.29 31.25 2cql h VAL 77 CO -0.02 0.19 0.49 1.56 0.02 0.00 0.00 177.57 179.82 2cql h GLN 78 N -0.07 1.13 -0.57 1.57 1.08 -1.07 -2.04 115.11 115.12 2cql h GLN 78 Ca 0.03 -0.11 -0.07 0.00 -1.45 0.00 0.00 58.65 57.05 2cql h GLN 78 Cb 0.29 -0.23 -0.02 0.00 -0.05 0.00 0.00 27.48 27.46 2cql h GLN 78 CO 0.00 0.80 0.09 -0.97 -0.95 0.00 0.00 178.83 177.80 2cql h ASN 79 N 1.13 0.88 -0.27 1.46 -0.73 -0.47 -2.30 115.58 115.29 2cql h ASN 79 Ca 0.29 -0.19 -0.01 0.00 1.87 0.00 0.00 56.30 58.26 2cql h ASN 79 Cb -0.03 -0.23 -0.01 0.00 0.27 0.00 0.00 38.32 38.32 2cql h ASN 79 CO -0.05 0.89 0.11 0.24 -0.37 0.00 0.00 177.43 178.25 2cql h MET 80 N 0.87 0.40 -0.02 6.67 2.86 -0.73 0.64 114.93 125.62 2cql h MET 80 Ca 0.18 -0.07 0.01 0.00 -2.06 0.00 0.00 59.70 57.75 2cql h MET 80 Cb 0.39 -0.07 -0.01 0.00 0.06 0.00 0.00 31.60 31.98 2cql h MET 80 CO 0.01 0.42 -0.02 0.82 1.06 0.00 0.00 176.91 179.21 2cql h ILE 81 N 0.29 0.95 -0.32 -1.22 2.04 -1.23 -0.52 117.51 117.50 2cql h ILE 81 Ca 0.09 0.00 -0.05 0.00 1.00 0.00 0.00 64.86 65.90 2cql h ILE 81 Cb 0.17 0.95 -0.02 0.00 -0.74 0.00 0.00 36.82 37.18 2cql h ILE 81 CO -0.01 0.00 -0.01 0.50 0.00 0.00 0.00 178.15 178.64 2cql h LYS 82 N -0.02 0.49 0.00 2.37 3.64 -1.34 0.21 116.57 121.93 2cql h LYS 82 Ca 0.01 -0.10 -0.06 0.00 -1.27 0.00 0.00 60.65 59.24 2cql h LYS 82 Cb 0.04 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 31.78 2cql h LYS 82 CO -0.03 0.53 -0.27 0.78 -2.27 0.00 0.00 179.45 178.19 2cql h GLY 83 N 0.81 0.00 -0.41 5.01 0.00 -0.37 0.66 103.07 108.77 2cql h GLY 83 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.43 2cql h GLY 83 CO 0.01 0.00 -0.71 3.33 0.00 0.00 0.00 176.54 179.17 2cql n VAL 84 N -3.40 0.00 -0.01 4.60 0.24 -0.25 -2.25 118.33 117.26 2cql n VAL 84 Ca 0.00 -0.15 0.02 0.00 -2.04 0.00 0.00 64.34 62.18 2cql n VAL 84 Cb 0.46 1.11 -0.06 0.00 -1.47 0.00 0.00 33.84 33.88 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 -0.84 0.11 0.00 3.34 -2.24 0.69 0.44 114.28 115.79 2cql n THR 85 Ca 0.06 -0.22 0.00 0.00 -2.27 0.00 0.00 64.05 61.62 2cql n THR 85 Cb 0.36 0.07 0.00 0.00 -2.10 0.00 0.00 70.33 68.66 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 -1.90 0.00 0.00 3.22 4.77 0.22 -4.88 117.00 118.43 2cql n LEU 86 Ca -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.94 2cql n LEU 86 Cb 0.33 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.42 2cql n LEU 86 CO 0.17 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 176.84 2cql n GLY 87 N 2.02 2.99 3.25 -0.72 0.00 -0.55 -4.98 105.19 107.20 2cql n GLY 87 Ca 0.00 -0.79 -0.37 0.00 0.00 0.00 0.00 46.02 44.86 2cql n GLY 87 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2cql n SER 88 N 1.56 -3.55 0.00 1.61 2.88 -1.26 -4.36 113.62 110.50 2cql n SER 88 Ca 0.00 0.45 0.00 0.00 -1.33 0.00 0.00 58.87 57.99 2cql n SER 88 Cb 0.00 -0.97 0.00 0.00 -0.75 0.00 0.00 64.21 62.49 2cql n SER 88 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cql n GLY 89 N 2.47 1.56 3.73 0.46 0.00 -1.26 -3.49 105.19 108.66 2cql n GLY 89 Ca 0.05 -0.77 -0.42 0.00 0.00 0.00 0.00 46.02 44.89 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 0.00 4.37 -0.95 1.61 0.04 -1.26 -4.83 135.00 133.98 2cql s PRO 90 Ca 0.00 2.04 -0.26 0.00 0.04 0.00 0.00 61.00 62.82 2cql s PRO 90 Cb 0.00 -3.22 -0.23 0.00 0.04 0.00 0.00 34.50 31.09 2cql s PRO 90 CO 0.00 -0.30 2.55 0.45 0.04 0.00 0.00 177.00 179.74 2cql n SER 91 N 3.07 0.13 -4.52 6.66 2.88 -1.26 -4.75 113.62 115.83 2cql n SER 91 Ca 0.08 -0.08 -0.51 0.00 -1.33 0.00 0.00 58.87 57.03 2cql n SER 91 Cb 0.43 -0.91 -0.05 0.00 -0.75 0.00 0.00 64.21 62.93 2cql n SER 91 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 2cql n SER 92 N 10.14 0.43 0.00 -3.46 2.88 -1.26 -5.23 113.62 117.11 2cql n SER 92 Ca 0.63 1.14 0.00 0.00 -1.33 0.00 0.00 58.87 59.32 2cql n SER 92 Cb 0.11 -1.08 0.00 0.00 -0.75 0.00 0.00 64.21 62.49 2cql n SER 92 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42