#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 -3.14 -3.67 1.61 2.88 -1.26 -4.99 113.62 105.05 2cql n SER -5 Ca 0.00 0.72 -0.10 0.00 -1.33 0.00 0.00 58.87 58.16 2cql n SER -5 Cb 0.00 -0.84 -0.09 0.00 -0.75 0.00 0.00 64.21 62.53 2cql n SER -5 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 2cql s SER -4 N -0.97 -0.68 -0.29 -3.46 0.15 -1.26 -5.16 113.70 102.03 2cql s SER -4 Ca 0.56 1.14 -0.22 0.00 0.70 0.00 0.00 55.95 58.14 2cql s SER -4 Cb -0.55 1.04 0.17 0.00 -1.71 0.00 0.00 66.02 64.96 2cql s SER -4 CO 0.62 -0.21 1.23 -0.83 1.20 0.00 0.00 173.24 175.25 2cql s GLY -3 N 1.33 0.24 -0.20 9.45 0.00 -1.26 -5.17 107.32 111.71 2cql s GLY -3 Ca -0.08 3.33 -0.12 0.00 0.00 0.00 0.00 44.72 47.84 2cql s GLY -3 CO -0.13 2.21 0.50 -0.45 0.00 0.00 0.00 173.10 175.22 2cql s SER -2 N 0.52 -0.63 0.29 1.64 0.15 -1.26 -5.14 113.70 109.27 2cql s SER -2 Ca 0.00 1.07 -0.30 0.00 0.70 0.00 0.00 55.95 57.43 2cql s SER -2 Cb -0.04 0.97 -0.11 0.00 -1.71 0.00 0.00 66.02 65.13 2cql s SER -2 CO -0.12 -0.20 1.57 -0.44 1.20 0.00 0.00 173.24 175.25 2cql s SER -1 N 1.28 6.41 0.00 5.45 0.01 -1.26 -4.80 113.70 120.78 2cql s SER -1 Ca -0.08 2.91 0.00 0.00 1.31 0.00 0.00 55.95 60.09 2cql s SER -1 Cb -0.07 -2.63 0.00 0.00 0.21 0.00 0.00 66.02 63.53 2cql s SER -1 CO -0.12 -0.88 0.00 0.61 0.41 0.00 0.00 173.24 173.25 2cql n GLY 0 N 2.16 0.08 3.39 3.44 0.00 -1.26 -5.12 105.19 107.89 2cql n GLY 0 Ca 0.08 -1.13 -0.10 0.00 0.00 0.00 0.00 46.02 44.86 2cql n GLY 0 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 2cql s MET 1 N -2.00 0.51 -0.06 1.61 0.00 -1.26 -5.01 119.30 113.10 2cql s MET 1 Ca 0.00 0.89 -0.02 0.00 0.00 0.00 0.00 55.69 56.56 2cql s MET 1 Cb 0.00 0.07 0.04 0.00 0.00 0.00 0.00 34.83 34.94 2cql s MET 1 CO 0.00 -0.14 0.12 0.15 0.00 0.00 0.00 175.02 175.15 2cql s LYS 2 N 1.27 0.06 -1.16 3.16 1.02 -1.26 -5.07 119.74 117.76 2cql s LYS 2 Ca -0.08 0.35 -0.24 0.00 0.02 0.00 0.00 55.97 56.03 2cql s LYS 2 Cb -0.07 -0.21 -0.12 0.00 -0.52 0.00 0.00 37.83 36.92 2cql s LYS 2 CO -0.12 -0.18 1.97 0.95 -0.92 0.00 0.00 175.35 177.05 2cql s THR 3 N 1.28 3.43 -0.85 2.17 -4.23 -1.26 -4.22 115.64 111.97 2cql s THR 3 Ca -0.08 -0.73 -0.25 0.00 -1.18 0.00 0.00 61.69 59.45 2cql s THR 3 Cb -0.12 -4.44 0.03 0.00 1.34 0.00 0.00 72.50 69.31 2cql s THR 3 CO -0.05 -0.79 1.43 -0.63 -0.54 0.00 0.00 174.62 174.04 2cql s ILE 4 N 12.31 3.75 -0.33 2.99 -1.09 -1.23 -4.84 121.20 132.76 2cql s ILE 4 Ca 0.71 -0.12 -0.28 0.00 -2.23 0.00 0.00 60.65 58.74 2cql s ILE 4 Cb -0.02 -4.85 -0.04 0.00 -1.58 0.00 0.00 42.46 35.97 2cql s ILE 4 CO 0.14 -1.76 2.14 -0.76 -1.23 0.00 0.00 174.94 173.46 2cql s LEU 5 N 5.96 3.44 -0.28 2.97 1.43 -1.26 -4.53 118.68 126.41 2cql s LEU 5 Ca 0.44 1.48 0.01 0.00 -1.03 0.00 0.00 54.13 55.03 2cql s LEU 5 Cb -0.05 -3.24 0.17 0.00 0.03 0.00 0.00 46.19 43.09 2cql s LEU 5 CO 0.05 -2.12 0.47 -0.44 0.23 0.00 0.00 176.35 174.54 2cql s SER 6 N 8.57 -0.39 0.24 2.29 0.01 -1.26 -5.16 113.70 118.00 2cql s SER 6 Ca 0.93 0.19 0.06 0.00 1.31 0.00 0.00 55.95 58.44 2cql s SER 6 Cb -0.26 1.50 -0.03 0.00 0.21 0.00 0.00 66.02 67.44 2cql s SER 6 CO 0.32 -0.31 0.22 0.54 0.41 0.00 0.00 173.24 174.43 2cql s ASN 7 N 2.66 5.68 0.06 2.44 4.22 -1.26 -4.88 114.94 123.86 2cql s ASN 7 Ca 0.13 -0.18 0.03 0.00 -2.14 0.00 0.00 52.86 50.71 2cql s ASN 7 Cb -0.14 -1.50 -0.04 0.00 1.28 0.00 0.00 41.25 40.86 2cql s ASN 7 CO -0.23 -0.03 0.02 -1.58 -2.04 0.00 0.00 177.10 173.23 2cql s GLN 8 N -3.80 2.70 -0.06 3.55 0.74 -0.75 -4.99 119.66 117.05 2cql s GLN 8 Ca 0.33 -0.73 0.06 0.00 0.05 0.00 0.00 55.36 55.07 2cql s GLN 8 Cb -0.08 -2.63 -0.01 0.00 1.10 0.00 0.00 33.01 31.39 2cql s GLN 8 CO 0.26 0.58 -0.23 0.95 -0.55 0.00 0.00 175.29 176.29 2cql s THR 9 N -1.25 2.28 -0.01 -0.34 -4.23 -1.26 -1.04 115.64 109.78 2cql s THR 9 Ca 0.24 -0.99 0.04 0.00 -1.18 0.00 0.00 61.69 59.80 2cql s THR 9 Cb -0.12 -1.84 -0.03 0.00 1.34 0.00 0.00 72.50 71.85 2cql s THR 9 CO 0.16 0.57 -0.11 -0.69 -0.54 0.00 0.00 174.62 174.02 2cql s VAL 10 N -0.28 3.34 -0.00 2.29 1.01 0.18 -4.96 120.40 121.99 2cql s VAL 10 Ca 0.00 -0.80 0.03 0.00 0.00 0.00 0.00 61.98 61.21 2cql s VAL 10 Cb -0.13 -2.40 -0.03 0.00 0.00 0.00 0.00 36.38 33.82 2cql s VAL 10 CO 0.03 0.46 -0.05 -0.62 0.00 0.00 0.00 175.10 174.92 2cql s ASP 11 N -1.17 4.77 -0.01 3.32 2.15 -1.26 -1.67 116.67 122.80 2cql s ASP 11 Ca 0.15 -0.10 0.02 0.00 0.43 0.00 0.00 52.55 53.05 2cql s ASP 11 Cb -0.11 -1.16 -0.00 0.00 -0.30 0.00 0.00 42.92 41.35 2cql s ASP 11 CO 0.05 0.29 -0.08 -0.63 -0.17 0.00 0.00 175.17 174.62 2cql s ILE 12 N -1.01 0.67 0.00 4.11 1.01 -1.14 -4.98 121.20 119.86 2cql s ILE 12 Ca 0.17 -0.34 0.00 0.00 0.00 0.00 0.00 60.65 60.49 2cql s ILE 12 Cb -0.11 -0.58 0.00 0.00 0.01 0.00 0.00 42.46 41.78 2cql s ILE 12 CO 0.08 0.20 0.00 -0.81 0.00 0.00 0.00 174.94 174.41 2cql n PRO 13 N 3.04 -0.14 -0.01 2.79 -0.04 -1.26 -4.42 135.00 134.96 2cql n PRO 13 Ca -0.15 0.00 0.08 0.00 -0.04 0.00 0.00 63.50 63.38 2cql n PRO 13 Cb 0.56 0.00 -0.12 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 -0.85 0.48 -0.06 0.54 0.28 -1.26 -4.33 120.64 115.44 2cql n GLU 14 Ca 0.00 -0.14 0.03 0.00 -0.16 0.00 0.00 57.16 56.89 2cql n GLU 14 Cb 0.00 -1.37 0.12 0.00 1.43 0.00 0.00 31.44 31.63 2cql n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.16 0.00 0.00 177.13 175.26 2cql n ASN 15 N -2.04 0.63 -3.97 -1.84 5.15 -1.26 -4.77 115.26 107.16 2cql n ASN 15 Ca -0.03 -1.92 -0.18 0.00 -0.60 0.00 0.00 54.58 51.85 2cql n ASN 15 Cb 0.41 -0.07 -0.15 0.00 -0.53 0.00 0.00 39.78 39.44 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 -1.85 0.54 -0.16 3.44 1.01 -1.26 -4.43 120.40 117.68 2cql s VAL 16 Ca 0.12 -0.25 -0.01 0.00 0.00 0.00 0.00 61.98 61.83 2cql s VAL 16 Cb 0.06 -0.48 -0.01 0.00 0.00 0.00 0.00 36.38 35.95 2cql s VAL 16 CO 0.08 0.17 -0.11 -1.81 0.00 0.00 0.00 175.10 173.43 2cql s ASP 17 N 0.07 4.02 -0.10 3.32 1.11 -0.42 -4.79 116.67 119.88 2cql s ASP 17 Ca -0.00 -0.38 0.03 0.00 0.18 0.00 0.00 52.55 52.38 2cql s ASP 17 Cb -0.05 -1.64 0.00 0.00 1.07 0.00 0.00 42.92 42.30 2cql s ASP 17 CO -0.00 0.09 -0.21 -0.63 1.18 0.00 0.00 175.17 175.60 2cql s ILE 18 N 0.80 1.88 -0.20 0.77 1.09 -1.26 0.64 121.20 124.93 2cql s ILE 18 Ca -0.04 -0.91 -0.04 0.00 -1.10 0.00 0.00 60.65 58.56 2cql s ILE 18 Cb -0.15 -1.65 -0.02 0.00 -1.06 0.00 0.00 42.46 39.58 2cql s ILE 18 CO 0.01 0.52 -0.02 -0.89 -0.10 0.00 0.00 174.94 174.46 2cql s THR 19 N 0.51 3.78 -0.25 2.92 2.01 0.34 -4.96 115.64 119.99 2cql s THR 19 Ca -0.15 -0.37 -0.10 0.00 0.31 0.00 0.00 61.69 61.37 2cql s THR 19 Cb -0.17 -2.70 -0.05 0.00 0.01 0.00 0.00 72.50 69.59 2cql s THR 19 CO 0.06 0.44 0.15 -0.76 -0.69 0.00 0.00 174.62 173.82 2cql s LEU 20 N 1.01 3.97 -0.30 4.42 1.43 -1.26 -1.31 118.68 126.64 2cql s LEU 20 Ca 0.01 0.02 -0.01 0.00 -1.03 0.00 0.00 54.13 53.13 2cql s LEU 20 Cb -0.14 -2.08 0.09 0.00 0.03 0.00 0.00 46.19 44.09 2cql s LEU 20 CO 0.01 0.02 0.08 -0.54 0.23 0.00 0.00 176.35 176.15 2cql s LYS 21 N 1.34 0.77 4.39 1.70 1.02 -0.76 -5.02 119.74 123.19 2cql s LYS 21 Ca 0.07 -1.04 0.00 0.00 0.02 0.00 0.00 55.97 55.02 2cql s LYS 21 Cb -0.15 -2.07 0.00 0.00 -0.52 0.00 0.00 37.83 35.10 2cql s LYS 21 CO 0.07 -0.94 0.00 0.41 -0.92 0.00 0.00 175.35 173.97 2cql n GLY 22 N 4.84 0.68 0.10 -3.33 0.00 -1.26 -0.96 105.19 105.26 2cql n GLY 22 Ca -0.03 0.51 0.10 0.00 0.00 0.00 0.00 46.02 46.60 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 1.41 -4.79 1.61 1.74 -1.26 -5.00 116.66 110.37 2cql n ARG 23 Ca 0.00 -2.55 -0.33 0.00 -0.77 0.00 0.00 57.85 54.20 2cql n ARG 23 Cb 0.00 -1.50 -0.15 0.00 -1.02 0.00 0.00 32.46 29.79 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 -2.81 2.79 -0.30 0.55 2.01 -0.13 -1.53 115.64 116.22 2cql s THR 24 Ca 0.31 -0.75 -0.09 0.00 0.31 0.00 0.00 61.69 61.47 2cql s THR 24 Cb 0.27 -2.16 -0.01 0.00 0.01 0.00 0.00 72.50 70.62 2cql s THR 24 CO 0.03 0.53 0.13 -0.69 -0.69 0.00 0.00 174.62 173.93 2cql s VAL 25 N 0.47 4.48 -0.16 3.82 1.01 0.44 -1.82 120.40 128.63 2cql s VAL 25 Ca -0.11 -0.42 -0.05 0.00 0.00 0.00 0.00 61.98 61.40 2cql s VAL 25 Cb -0.16 -3.26 -0.03 0.00 0.00 0.00 0.00 36.38 32.93 2cql s VAL 25 CO 0.05 0.11 0.00 -0.63 0.00 0.00 0.00 175.10 174.63 2cql s ILE 26 N 1.60 4.26 -0.07 2.22 1.01 -0.42 -0.30 121.20 129.49 2cql s ILE 26 Ca 0.05 -0.23 0.05 0.00 0.00 0.00 0.00 60.65 60.52 2cql s ILE 26 Cb -0.17 -2.88 -0.00 0.00 0.01 0.00 0.00 42.46 39.42 2cql s ILE 26 CO 0.05 0.49 -0.23 -0.69 0.00 0.00 0.00 174.94 174.56 2cql s VAL 27 N 0.25 1.96 -0.09 2.92 1.01 0.15 -0.50 120.40 126.10 2cql s VAL 27 Ca -0.00 -0.99 0.03 0.00 0.00 0.00 0.00 61.98 61.01 2cql s VAL 27 Cb -0.13 -1.68 0.01 0.00 0.00 0.00 0.00 36.38 34.57 2cql s VAL 27 CO 0.02 0.54 -0.18 -0.75 0.00 0.00 0.00 175.10 174.73 2cql s LYS 28 N 0.09 2.42 0.16 2.72 2.20 0.21 -0.81 119.74 126.73 2cql s LYS 28 Ca -0.10 -0.65 0.02 0.00 -0.36 0.00 0.00 55.97 54.87 2cql s LYS 28 Cb -0.15 -1.93 -0.05 0.00 -1.51 0.00 0.00 37.83 34.19 2cql s LYS 28 CO 0.06 0.06 -0.00 0.20 -0.36 0.00 0.00 175.35 175.30 2cql s GLY 29 N 0.64 1.17 0.00 5.54 0.00 0.46 -1.30 107.32 113.83 2cql s GLY 29 Ca -0.14 -1.56 0.13 0.00 0.00 0.00 0.00 44.72 43.15 2cql s GLY 29 CO 0.04 -1.51 1.21 -1.55 0.00 0.00 0.00 173.10 171.29 2cql n PRO 30 N -0.22 0.49 0.00 2.90 -0.04 -1.06 -1.87 135.00 135.20 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 -1.42 -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 -0.92 6.02 0.00 0.54 5.12 0.58 -5.02 116.66 122.98 2cql n ARG 31 Ca 0.10 -0.01 0.00 0.00 -1.93 0.00 0.00 57.85 56.00 2cql n ARG 31 Cb 0.05 -0.63 0.00 0.00 -1.16 0.00 0.00 32.46 30.72 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 1.04 -0.22 3.03 -0.13 0.00 -0.78 -4.88 105.19 103.25 2cql n GLY 32 Ca 0.01 -1.29 -0.28 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 -1.99 1.45 -0.03 2.61 2.01 -1.26 -0.40 115.64 118.02 2cql s THR 33 Ca 0.00 -0.60 0.04 0.00 0.31 0.00 0.00 61.69 61.44 2cql s THR 33 Cb 0.00 -1.34 -0.00 0.00 0.01 0.00 0.00 72.50 71.17 2cql s THR 33 CO 0.00 0.43 -0.13 -0.76 -0.69 0.00 0.00 174.62 173.47 2cql s LEU 34 N 1.12 1.88 0.07 4.42 1.43 0.01 -5.02 118.68 122.60 2cql s LEU 34 Ca -0.04 -0.26 0.02 0.00 -1.03 0.00 0.00 54.13 52.82 2cql s LEU 34 Cb -0.14 -0.74 -0.03 0.00 0.03 0.00 0.00 46.19 45.31 2cql s LEU 34 CO -0.03 0.12 -0.08 0.00 0.23 0.00 0.00 176.35 176.58 2cql s ARG 35 N 0.03 0.69 0.01 1.70 1.70 -1.26 0.35 118.95 122.17 2cql s ARG 35 Ca -0.02 -1.02 0.01 0.00 -0.47 0.00 0.00 55.73 54.23 2cql s ARG 35 Cb -0.09 -0.31 -0.01 0.00 -0.57 0.00 0.00 34.95 33.97 2cql s ARG 35 CO 0.01 0.04 -0.05 0.50 -1.08 0.00 0.00 175.30 174.72 2cql s ARG 36 N -2.55 0.37 -0.15 3.89 6.06 0.59 -4.99 118.95 122.17 2cql s ARG 36 Ca 0.00 -0.32 -0.01 0.00 -2.50 0.00 0.00 55.73 52.90 2cql s ARG 36 Cb -0.04 -0.28 -0.01 0.00 0.06 0.00 0.00 34.95 34.68 2cql s ARG 36 CO -0.01 0.07 -0.13 0.34 -2.50 0.00 0.00 175.30 173.07 2cql s ASP 37 N -0.54 3.90 -0.33 -2.12 2.15 -1.26 -0.42 116.67 118.05 2cql s ASP 37 Ca -0.02 -0.40 0.06 0.00 0.43 0.00 0.00 52.55 52.62 2cql s ASP 37 Cb -0.04 -1.61 0.46 0.00 -0.30 0.00 0.00 42.92 41.43 2cql s ASP 37 CO -0.00 0.10 1.30 0.49 -0.17 0.00 0.00 175.17 176.89 2cql n PHE 38 N 3.95 2.56 0.13 -5.34 3.72 -0.58 -4.79 117.46 117.11 2cql n PHE 38 Ca -0.19 -2.24 -0.07 0.00 -0.05 0.00 0.00 57.45 54.90 2cql n PHE 38 Cb 0.52 -0.47 -0.04 0.00 -0.94 0.00 0.00 39.48 38.56 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 2.04 -0.35 -1.18 4.37 -0.73 -1.95 -3.20 115.58 114.57 2cql h ASN 39 Ca 0.37 -0.02 0.34 0.00 1.87 0.00 0.00 56.30 58.86 2cql h ASN 39 Cb 1.43 0.09 -0.05 0.00 0.27 0.00 0.00 38.32 40.06 2cql h ASN 39 CO 0.79 0.11 1.20 0.00 -0.37 0.00 0.00 177.43 179.16 2cql n HIS 40 N -5.05 0.00 -4.14 0.67 1.44 -1.26 -4.02 115.22 102.85 2cql n HIS 40 Ca -0.06 0.00 -0.35 0.00 -2.01 0.00 0.00 57.72 55.31 2cql n HIS 40 Cb 0.18 -0.29 -0.10 0.00 0.12 0.00 0.00 29.99 29.90 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 -4.41 4.57 -0.53 0.61 1.01 -1.21 -5.07 121.20 116.17 2cql s ILE 41 Ca -0.03 -0.12 -0.19 0.00 0.00 0.00 0.00 60.65 60.30 2cql s ILE 41 Cb 0.16 -3.02 0.07 0.00 0.01 0.00 0.00 42.46 39.68 2cql s ILE 41 CO 0.53 0.50 0.67 0.21 0.00 0.00 0.00 174.94 176.85 2cql s ASN 42 N 0.05 6.22 0.23 3.58 2.47 -1.26 -4.94 114.94 121.29 2cql s ASN 42 Ca 0.04 -1.01 0.04 0.00 0.42 0.00 0.00 52.86 52.35 2cql s ASN 42 Cb -0.12 -2.30 -0.01 0.00 -1.45 0.00 0.00 41.25 37.36 2cql s ASN 42 CO 0.01 -0.98 0.13 1.33 -3.72 0.00 0.00 177.10 173.88 2cql n VAL 43 N 5.64 0.00 -5.00 -5.21 0.24 -1.26 -4.76 118.33 107.98 2cql n VAL 43 Ca -0.07 -1.50 -0.32 0.00 -2.04 0.00 0.00 64.34 60.41 2cql n VAL 43 Cb 0.45 0.64 -0.14 0.00 -1.47 0.00 0.00 33.84 33.31 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 -2.91 2.56 0.05 7.34 0.41 -0.18 -4.98 118.70 121.00 2cql s GLU 44 Ca 0.18 -0.76 -0.02 0.00 -0.41 0.00 0.00 54.97 53.96 2cql s GLU 44 Cb 0.01 -2.33 -0.03 0.00 -1.78 0.00 0.00 34.13 30.00 2cql s GLU 44 CO 0.13 0.52 0.01 -0.51 -0.49 0.00 0.00 175.26 174.93 2cql s LEU 45 N -0.49 2.25 -0.05 1.80 1.43 -1.26 0.85 118.68 123.22 2cql s LEU 45 Ca 0.06 -0.85 -0.16 0.00 -1.03 0.00 0.00 54.13 52.15 2cql s LEU 45 Cb -0.12 0.34 0.03 0.00 0.03 0.00 0.00 46.19 46.47 2cql s LEU 45 CO 0.01 -0.57 0.35 -0.44 0.23 0.00 0.00 176.35 175.93 2cql s SER 46 N -2.66 -0.27 -0.22 2.29 0.01 -0.60 -4.96 113.70 107.28 2cql s SER 46 Ca 0.03 0.29 -0.13 0.00 1.31 0.00 0.00 55.95 57.44 2cql s SER 46 Cb 0.05 0.43 -0.04 0.00 0.21 0.00 0.00 66.02 66.67 2cql s SER 46 CO -0.09 -0.39 0.29 -0.22 0.41 0.00 0.00 173.24 173.24 2cql s LEU 47 N -0.97 4.13 -0.03 2.44 0.20 -1.26 -1.05 118.68 122.14 2cql s LEU 47 Ca -0.10 0.31 0.06 0.00 0.69 0.00 0.00 54.13 55.09 2cql s LEU 47 Cb -0.04 -2.32 -0.01 0.00 -0.43 0.00 0.00 46.19 43.38 2cql s LEU 47 CO 0.04 -0.02 -0.20 -0.76 -0.29 0.00 0.00 176.35 175.11 2cql s LEU 48 N 1.25 2.02 -0.35 -0.68 1.43 -0.74 -4.96 118.68 116.65 2cql s LEU 48 Ca 0.13 -0.39 0.14 0.00 -1.03 0.00 0.00 54.13 52.99 2cql s LEU 48 Cb -0.14 -1.08 0.43 0.00 0.03 0.00 0.00 46.19 45.42 2cql s LEU 48 CO 0.07 0.23 1.27 0.61 0.23 0.00 0.00 176.35 178.76 2cql n GLY 49 N 2.74 1.58 0.35 -3.19 0.00 -1.26 -0.54 105.19 104.86 2cql n GLY 49 Ca -0.16 -0.52 -0.00 0.00 0.00 0.00 0.00 46.02 45.33 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 2.11 1.11 0.00 1.61 3.64 -1.96 -3.39 116.57 119.70 2cql h LYS 50 Ca -0.25 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.06 2cql h LYS 50 Cb 1.27 -0.25 0.00 0.00 -0.41 0.00 0.00 32.23 32.84 2cql h LYS 50 CO 0.07 0.74 -0.61 1.17 -2.27 0.00 0.00 179.45 178.55 2cql n LYS 51 N -4.51 0.00 -4.16 1.90 4.81 -1.26 -5.12 118.16 109.82 2cql n LYS 51 Ca 0.12 0.00 -0.10 0.00 -0.87 0.00 0.00 58.31 57.46 2cql n LYS 51 Cb 0.11 -0.55 -0.10 0.00 0.02 0.00 0.00 35.03 34.50 2cql n LYS 51 CO 0.00 0.00 0.00 0.15 1.17 0.00 0.00 177.40 178.72 2cql s LYS 52 N -1.80 0.95 -0.73 1.64 1.02 -1.26 -5.07 119.74 114.49 2cql s LYS 52 Ca 0.00 -1.46 -0.25 0.00 0.02 0.00 0.00 55.97 54.29 2cql s LYS 52 Cb 0.00 0.22 -0.14 0.00 -0.52 0.00 0.00 37.83 37.39 2cql s LYS 52 CO 0.00 -0.27 2.41 1.17 -0.92 0.00 0.00 175.35 177.74 2cql n LYS 53 N -0.11 0.61 -4.43 1.68 0.00 -1.26 -4.23 118.16 110.42 2cql n LYS 53 Ca -0.05 -0.44 -0.31 0.00 0.00 0.00 0.00 58.31 57.51 2cql n LYS 53 Cb 0.64 -3.19 -0.10 0.00 0.00 0.00 0.00 35.03 32.37 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 8.53 2.42 -0.10 1.64 0.52 0.30 -2.87 118.95 129.38 2cql s ARG 54 Ca 1.02 -0.81 0.02 0.00 -0.52 0.00 0.00 55.73 55.43 2cql s ARG 54 Cb -0.30 -2.43 -0.02 0.00 0.52 0.00 0.00 34.95 32.73 2cql s ARG 54 CO 0.22 0.57 -0.15 -1.17 0.02 0.00 0.00 175.30 174.79 2cql s LEU 55 N -1.60 2.62 -0.27 2.53 2.96 -0.67 -1.79 118.68 122.46 2cql s LEU 55 Ca 0.18 -0.32 -0.09 0.00 -0.22 0.00 0.00 54.13 53.68 2cql s LEU 55 Cb -0.11 -1.56 -0.03 0.00 0.50 0.00 0.00 46.19 44.99 2cql s LEU 55 CO 0.09 0.22 0.11 -0.60 -1.32 0.00 0.00 176.35 174.85 2cql s ARG 56 N 0.01 3.63 -0.22 1.98 3.52 -0.21 0.50 118.95 128.15 2cql s ARG 56 Ca -0.05 -0.51 -0.09 0.00 -0.13 0.00 0.00 55.73 54.95 2cql s ARG 56 Cb -0.14 -3.44 -0.04 0.00 -1.56 0.00 0.00 34.95 29.76 2cql s ARG 56 CO 0.04 -0.24 0.11 0.08 -0.81 0.00 0.00 175.30 174.48 2cql s VAL 57 N 1.64 5.04 0.09 7.11 1.01 -0.21 -1.56 120.40 133.52 2cql s VAL 57 Ca 0.06 0.06 0.04 0.00 0.00 0.00 0.00 61.98 62.15 2cql s VAL 57 Cb -0.16 -3.32 -0.03 0.00 0.00 0.00 0.00 36.38 32.87 2cql s VAL 57 CO 0.06 0.39 -0.12 -1.81 0.00 0.00 0.00 175.10 173.62 2cql s ASP 58 N 0.85 1.57 0.22 3.32 1.01 0.25 -1.81 116.67 122.08 2cql s ASP 58 Ca 0.06 -0.72 -0.05 0.00 0.71 0.00 0.00 52.55 52.54 2cql s ASP 58 Cb -0.13 -0.02 -0.03 0.00 1.01 0.00 0.00 42.92 43.75 2cql s ASP 58 CO 0.03 -0.18 0.25 -1.59 0.21 0.00 0.00 175.17 173.89 2cql s LYS 59 N -2.32 1.32 -0.97 8.23 0.00 -1.26 -1.01 119.74 123.73 2cql s LYS 59 Ca 0.02 -1.50 -0.31 0.00 0.00 0.00 0.00 55.97 54.18 2cql s LYS 59 Cb -0.06 0.34 -0.22 0.00 0.00 0.00 0.00 37.83 37.89 2cql s LYS 59 CO 0.01 -0.48 2.65 0.91 0.00 0.00 0.00 175.35 178.45 2cql n TRP 60 N -0.31 0.58 -1.74 1.78 7.02 -1.26 -4.77 117.44 118.74 2cql n TRP 60 Ca 0.01 0.39 -0.42 0.00 -1.02 0.00 0.00 57.50 56.46 2cql n TRP 60 Cb 0.65 -2.36 -0.03 0.00 -2.42 0.00 0.00 31.31 27.15 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 8.80 1.42 0.00 -5.99 0.51 -1.26 -4.64 118.94 117.77 2cql s TRP 61 Ca 1.34 -0.17 0.00 0.00 -2.12 0.00 0.00 56.10 55.15 2cql s TRP 61 Cb -1.26 -4.14 0.00 0.00 -0.81 0.00 0.00 33.47 27.26 2cql s TRP 61 CO 0.49 -4.95 0.00 0.41 -0.51 0.00 0.00 176.95 172.39 2cql n GLY 62 N 4.64 -1.09 1.63 0.98 0.00 -1.26 -4.61 105.19 105.48 2cql n GLY 62 Ca 0.21 0.69 -0.14 0.00 0.00 0.00 0.00 46.02 46.78 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 -1.38 -0.59 1.61 3.02 -1.26 -3.58 115.26 113.07 2cql n ASN 63 Ca 0.00 -0.84 0.01 0.00 -0.03 0.00 0.00 54.58 53.72 2cql n ASN 63 Cb 0.00 -0.46 0.04 0.00 -0.61 0.00 0.00 39.78 38.75 2cql n ASN 63 CO 0.00 0.00 0.00 -2.11 -2.62 0.00 0.00 177.26 172.53 2cql n ARG 64 N -2.99 1.37 0.13 3.52 1.85 -1.26 -3.98 116.66 115.31 2cql n ARG 64 Ca 0.07 -0.31 0.03 0.00 -1.00 0.00 0.00 57.85 56.64 2cql n ARG 64 Cb 0.27 -1.53 0.41 0.00 -1.05 0.00 0.00 32.46 30.56 2cql n ARG 64 CO 0.00 0.00 0.00 -0.22 -0.01 0.00 0.00 177.63 177.40 2cql h LYS 65 N 0.41 0.21 -0.13 2.89 1.63 -1.94 -2.02 116.57 117.61 2cql h LYS 65 Ca 0.00 -0.04 0.04 0.00 -0.85 0.00 0.00 60.65 59.79 2cql h LYS 65 Cb 0.60 -0.03 -0.01 0.00 -0.60 0.00 0.00 32.23 32.19 2cql h LYS 65 CO 0.05 0.34 0.20 1.05 -3.45 0.00 0.00 179.45 177.63 2cql h GLU 66 N 0.20 0.00 0.01 1.90 4.11 -1.89 -1.66 114.58 117.25 2cql h GLU 66 Ca 0.04 0.00 -0.00 0.00 0.07 0.00 0.00 59.36 59.47 2cql h GLU 66 Cb 0.34 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.59 2cql h GLU 66 CO 0.02 0.00 -0.00 1.25 0.07 0.00 0.00 179.01 180.34 2cql h LEU 67 N 0.00 -0.01 -0.25 3.06 5.85 -1.69 0.48 115.31 122.75 2cql h LEU 67 Ca 0.06 -0.15 -0.20 0.00 0.84 0.00 0.00 57.88 58.43 2cql h LEU 67 Cb 0.46 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.49 2cql h LEU 67 CO -0.00 0.14 -0.63 0.00 -0.34 0.00 0.00 178.44 177.61 2cql h ALA 68 N 0.83 0.42 -0.49 1.25 0.00 -1.49 -2.23 119.26 117.54 2cql h ALA 68 Ca -0.00 -0.55 -0.11 0.00 0.00 0.00 0.00 54.91 54.25 2cql h ALA 68 Cb 0.16 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 2cql h ALA 68 CO 0.00 0.68 -0.15 1.15 0.00 0.00 0.00 179.25 180.94 2cql h THR 69 N 0.63 1.27 -0.37 0.00 2.02 -1.31 -1.99 112.91 113.16 2cql h THR 69 Ca -0.01 -1.29 -0.10 0.00 0.77 0.00 0.00 66.41 65.79 2cql h THR 69 Cb 1.24 1.05 -0.01 0.00 -1.74 0.00 0.00 68.15 68.69 2cql h THR 69 CO 0.14 0.45 -0.15 0.58 0.37 0.00 0.00 175.52 176.90 2cql h VAL 70 N 0.82 1.28 -0.65 3.16 2.07 -0.03 -0.70 116.25 122.21 2cql h VAL 70 Ca 0.12 -1.26 -0.05 0.00 0.82 0.00 0.00 66.70 66.33 2cql h VAL 70 Cb 0.69 1.32 -0.03 0.00 -1.52 0.00 0.00 31.29 31.75 2cql h VAL 70 CO 0.05 0.42 0.19 0.03 0.02 0.00 0.00 177.57 178.28 2cql h ARG 71 N 0.55 0.99 0.04 1.57 3.08 -1.33 0.34 114.38 119.63 2cql h ARG 71 Ca 0.09 -0.20 -0.00 0.00 0.07 0.00 0.00 59.98 59.93 2cql h ARG 71 Cb 0.68 -0.15 0.00 0.00 0.08 0.00 0.00 29.97 30.59 2cql h ARG 71 CO 0.05 0.85 -0.02 1.15 -1.07 0.00 0.00 179.97 180.93 2cql h THR 72 N 0.95 1.31 -0.19 2.04 2.02 -1.26 -1.52 112.91 116.26 2cql h THR 72 Ca 0.21 -1.27 -0.02 0.00 0.77 0.00 0.00 66.41 66.11 2cql h THR 72 Cb 0.28 2.13 -0.01 0.00 -1.74 0.00 0.00 68.15 68.82 2cql h THR 72 CO -0.01 0.31 0.05 0.40 0.37 0.00 0.00 175.52 176.65 2cql h ILE 73 N -0.63 1.19 -0.56 3.11 2.04 -1.07 -2.05 117.51 119.54 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 0.56 1.24 -0.03 0.00 -0.74 0.00 0.00 36.82 37.85 2cql h ILE 73 CO 0.01 0.19 0.36 0.00 0.00 0.00 0.00 178.15 178.71 2cql h SER 75 N 0.72 1.15 -0.05 0.00 0.87 -1.17 0.27 113.55 115.35 2cql h SER 75 Ca 0.21 -0.03 -0.00 0.00 -1.23 0.00 0.00 61.79 60.74 2cql h SER 75 Cb -0.05 -0.29 -0.00 0.00 -0.44 0.00 0.00 62.40 61.62 2cql h SER 75 CO -0.06 0.83 0.03 0.45 -0.53 0.00 0.00 176.83 177.54 2cql h HIS 76 N 1.35 0.06 -0.17 2.24 -0.00 -0.84 0.35 115.15 118.15 2cql h HIS 76 Ca 0.37 0.00 -0.02 0.00 -0.00 0.00 0.00 60.37 60.72 2cql h HIS 76 Cb -0.15 -0.02 -0.01 0.00 -0.00 0.00 0.00 27.41 27.23 2cql h HIS 76 CO -0.00 0.07 0.04 0.28 -0.00 0.00 0.00 177.93 178.32 2cql h VAL 77 N 0.03 1.20 -0.74 2.45 2.07 -1.10 -1.47 116.25 118.69 2cql h VAL 77 Ca 0.02 -0.65 -0.02 0.00 0.82 0.00 0.00 66.70 66.87 2cql h VAL 77 Cb 0.03 1.32 -0.03 0.00 -1.52 0.00 0.00 31.29 31.08 2cql h VAL 77 CO -0.00 0.20 0.39 1.56 0.02 0.00 0.00 177.57 179.73 2cql h GLN 78 N 0.07 1.04 -0.40 1.57 1.08 -0.85 -2.19 115.11 115.43 2cql h GLN 78 Ca 0.05 -0.14 -0.05 0.00 -1.45 0.00 0.00 58.65 57.06 2cql h GLN 78 Cb 0.27 -0.20 -0.02 0.00 -0.05 0.00 0.00 27.48 27.48 2cql h GLN 78 CO 0.00 0.79 0.02 -0.97 -0.95 0.00 0.00 178.83 177.73 2cql h ASN 79 N 1.03 0.59 -0.29 1.46 -1.24 -0.19 -2.20 115.58 114.73 2cql h ASN 79 Ca 0.26 -0.11 -0.04 0.00 0.71 0.00 0.00 56.30 57.12 2cql h ASN 79 Cb 0.07 -0.15 -0.01 0.00 0.73 0.00 0.00 38.32 38.95 2cql h ASN 79 CO -0.04 0.64 0.04 0.24 -1.29 0.00 0.00 177.43 177.03 2cql h MET 80 N 0.60 0.49 -0.17 6.67 2.86 -0.75 -1.04 114.93 123.59 2cql h MET 80 Ca 0.13 -0.13 -0.00 0.00 -2.06 0.00 0.00 59.70 57.63 2cql h MET 80 Cb 0.34 -0.06 -0.01 0.00 0.06 0.00 0.00 31.60 31.94 2cql h MET 80 CO 0.01 0.60 0.10 0.82 1.06 0.00 0.00 176.91 179.49 2cql h ILE 81 N 0.30 1.08 -0.36 -1.22 2.04 -1.18 0.03 117.51 118.20 2cql h ILE 81 Ca 0.09 -0.21 -0.03 0.00 1.00 0.00 0.00 64.86 65.71 2cql h ILE 81 Cb 0.35 0.92 -0.02 0.00 -0.74 0.00 0.00 36.82 37.33 2cql h ILE 81 CO 0.01 0.08 0.10 0.11 0.00 0.00 0.00 178.15 178.45 2cql h LYS 82 N 0.18 0.53 -0.07 2.37 1.57 -1.36 0.14 116.57 119.93 2cql h LYS 82 Ca 0.06 -0.08 -0.18 0.00 -1.87 0.00 0.00 60.65 58.58 2cql h LYS 82 Cb 0.04 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.25 2cql h LYS 82 CO -0.01 0.47 -0.74 0.78 -0.57 0.00 0.00 179.45 179.38 2cql h GLY 83 N 0.73 0.42 1.19 3.86 0.00 -0.75 0.61 103.07 109.12 2cql h GLY 83 Ca 0.12 -0.60 0.00 0.00 0.00 0.00 0.00 47.33 46.86 2cql h GLY 83 CO -0.01 0.53 -0.34 3.33 0.00 0.00 0.00 176.54 180.06 2cql n VAL 84 N -3.82 0.00 0.06 4.60 0.24 -0.04 -0.70 118.33 118.67 2cql n VAL 84 Ca -0.04 -0.01 0.04 0.00 -2.04 0.00 0.00 64.34 62.29 2cql n VAL 84 Cb 0.71 0.05 -0.06 0.00 -1.47 0.00 0.00 33.84 33.07 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 -1.41 0.00 -0.01 3.34 -2.24 0.45 -0.31 114.28 114.10 2cql n THR 85 Ca 0.07 -0.21 -0.02 0.00 -2.27 0.00 0.00 64.05 61.62 2cql n THR 85 Cb 0.33 0.41 -0.01 0.00 -2.10 0.00 0.00 70.33 68.96 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 -1.71 1.65 0.00 3.22 4.77 0.21 -4.89 117.00 120.25 2cql n LEU 86 Ca -0.01 0.01 0.00 0.00 -0.03 0.00 0.00 56.01 55.97 2cql n LEU 86 Cb 0.21 -0.06 0.00 0.00 -2.33 0.00 0.00 43.42 41.24 2cql n LEU 86 CO 0.18 0.30 0.00 0.61 -1.33 0.00 0.00 177.39 177.15 2cql n GLY 87 N 3.16 1.06 3.26 -0.72 0.00 0.13 -5.01 105.19 107.06 2cql n GLY 87 Ca -0.03 -0.11 -0.15 0.00 0.00 0.00 0.00 46.02 45.73 2cql n GLY 87 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cql s SER 88 N -0.20 0.73 0.00 1.61 0.01 -1.25 -4.54 113.70 110.06 2cql s SER 88 Ca 0.00 -1.44 0.00 0.00 1.31 0.00 0.00 55.95 55.82 2cql s SER 88 Cb 0.00 0.33 0.00 0.00 0.21 0.00 0.00 66.02 66.56 2cql s SER 88 CO 0.00 -0.83 0.00 0.61 0.41 0.00 0.00 173.24 173.43 2cql n GLY 89 N -0.39 5.74 0.18 3.44 0.00 -1.26 -4.58 105.19 108.32 2cql n GLY 89 Ca 0.02 -1.95 0.14 0.00 0.00 0.00 0.00 46.02 44.23 2cql n GLY 89 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cql h PRO 90 N 0.00 0.00 -6.05 1.61 0.13 -2.02 -3.45 132.00 122.21 2cql h PRO 90 Ca 0.00 0.00 -0.77 0.00 -0.87 0.00 0.00 66.00 64.36 2cql h PRO 90 Cb 0.00 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.13 2cql h PRO 90 CO 0.00 0.00 1.02 0.45 -0.23 0.00 0.00 178.00 179.24 2cql n SER 91 N -2.53 1.73 -4.90 1.44 2.88 -1.26 -4.92 113.62 106.06 2cql n SER 91 Ca 0.01 0.92 -0.31 0.00 -1.33 0.00 0.00 58.87 58.16 2cql n SER 91 Cb 0.25 -1.05 -0.05 0.00 -0.75 0.00 0.00 64.21 62.62 2cql n SER 91 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 2cql s SER 92 N 4.53 6.47 0.00 -3.46 0.01 -1.26 -5.16 113.70 114.82 2cql s SER 92 Ca 1.06 0.53 0.00 0.00 1.31 0.00 0.00 55.95 58.85 2cql s SER 92 Cb -1.23 -2.07 0.00 0.00 0.21 0.00 0.00 66.02 62.93 2cql s SER 92 CO 0.67 0.07 0.00 0.61 0.41 0.00 0.00 173.24 175.00