#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 1.43 -4.28 1.61 7.64 -1.26 -5.00 113.62 113.76 2cql n SER -5 Ca 0.00 0.22 -0.36 0.00 1.01 0.00 0.00 58.87 59.75 2cql n SER -5 Cb 0.00 -0.52 -0.05 0.00 -1.01 0.00 0.00 64.21 62.63 2cql n SER -5 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 2cql n SER -4 N -3.92 -1.95 -3.24 6.43 3.41 -1.26 -4.88 113.62 108.21 2cql n SER -4 Ca -0.11 -1.10 -0.25 0.00 -0.26 0.00 0.00 58.87 57.15 2cql n SER -4 Cb 0.35 -2.37 -0.07 0.00 -0.26 0.00 0.00 64.21 61.86 2cql n SER -4 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2cql n GLY -3 N -1.56 3.86 3.64 5.00 0.00 -1.26 -5.11 105.19 109.76 2cql n GLY -3 Ca -0.02 -2.10 -0.30 0.00 0.00 0.00 0.00 46.02 43.60 2cql n GLY -3 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cql s SER -2 N -1.98 2.62 0.58 1.61 0.01 -1.26 -5.00 113.70 110.28 2cql s SER -2 Ca 0.39 1.84 -0.15 0.00 1.31 0.00 0.00 55.95 59.34 2cql s SER -2 Cb 0.20 -2.42 -0.05 0.00 0.21 0.00 0.00 66.02 63.96 2cql s SER -2 CO -0.08 -3.23 1.02 -0.55 0.41 0.00 0.00 173.24 170.82 2cql s SER -1 N -2.83 6.14 0.00 2.44 0.15 -1.26 -5.00 113.70 113.34 2cql s SER -1 Ca 0.66 1.63 0.00 0.00 0.70 0.00 0.00 55.95 58.94 2cql s SER -1 Cb -0.22 -2.51 0.00 0.00 -1.71 0.00 0.00 66.02 61.58 2cql s SER -1 CO 0.59 -0.92 0.00 0.61 1.20 0.00 0.00 173.24 174.72 2cql n GLY 0 N -1.64 0.00 0.00 9.45 0.00 -1.26 -4.64 105.19 107.10 2cql n GLY 0 Ca 0.07 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.19 2cql n GLY 0 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 173.32 174.47 2cql n MET 1 N -2.23 0.42 -4.24 1.61 -0.00 -1.26 -4.67 117.12 106.75 2cql n MET 1 Ca 0.00 0.06 -0.34 0.00 -0.00 0.00 0.00 57.70 57.42 2cql n MET 1 Cb 0.48 -1.50 -0.10 0.00 -0.00 0.00 0.00 33.22 32.09 2cql n MET 1 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 175.97 176.18 2cql s LYS 2 N -2.36 3.63 -1.00 3.17 2.20 -1.26 -5.05 119.74 119.06 2cql s LYS 2 Ca 0.24 -0.42 -0.13 0.00 -0.36 0.00 0.00 55.97 55.30 2cql s LYS 2 Cb 0.14 -3.00 0.22 0.00 -1.51 0.00 0.00 37.83 33.68 2cql s LYS 2 CO 0.28 0.37 1.04 0.95 -0.36 0.00 0.00 175.35 177.63 2cql s THR 3 N 0.04 5.56 0.18 3.43 -4.23 -1.26 -4.63 115.64 114.73 2cql s THR 3 Ca 0.03 -2.72 -0.33 0.00 -1.18 0.00 0.00 61.69 57.48 2cql s THR 3 Cb -0.13 -4.62 -0.15 0.00 1.34 0.00 0.00 72.50 68.94 2cql s THR 3 CO 0.02 -1.24 1.33 -0.38 -0.54 0.00 0.00 174.62 173.81 2cql n ILE 4 N 3.80 0.65 -2.03 2.99 5.41 -1.26 -4.87 119.36 124.06 2cql n ILE 4 Ca 0.22 -0.16 -0.37 0.00 1.00 0.00 0.00 62.75 63.44 2cql n ILE 4 Cb 0.44 -1.15 0.00 0.00 -0.71 0.00 0.00 39.64 38.22 2cql n ILE 4 CO 0.00 0.00 0.00 0.18 0.00 0.00 0.00 176.55 176.73 2cql n LEU 5 N 2.33 7.34 -4.25 1.39 4.77 -1.26 -4.65 117.00 122.67 2cql n LEU 5 Ca 0.15 -4.82 -0.41 0.00 -0.03 0.00 0.00 56.01 50.90 2cql n LEU 5 Cb 0.27 -1.19 -0.09 0.00 -2.33 0.00 0.00 43.42 40.09 2cql n LEU 5 CO 0.62 1.88 -0.03 -0.55 -1.33 0.00 0.00 177.39 177.98 2cql s SER 6 N -0.56 5.76 0.30 -1.43 0.15 -1.26 -5.07 113.70 111.59 2cql s SER 6 Ca 0.51 -1.72 0.09 0.00 0.70 0.00 0.00 55.95 55.53 2cql s SER 6 Cb 0.32 -2.04 -0.05 0.00 -1.71 0.00 0.00 66.02 62.54 2cql s SER 6 CO -0.24 -0.65 0.02 0.54 1.20 0.00 0.00 173.24 174.11 2cql s ASN 7 N 2.57 4.43 -0.02 5.45 4.22 -1.26 -4.87 114.94 125.46 2cql s ASN 7 Ca 0.04 -0.78 0.04 0.00 -2.14 0.00 0.00 52.86 50.03 2cql s ASN 7 Cb -0.25 -0.71 -0.03 0.00 1.28 0.00 0.00 41.25 41.54 2cql s ASN 7 CO 0.01 -0.12 -0.14 -1.58 -2.04 0.00 0.00 177.10 173.23 2cql s GLN 8 N -3.71 2.41 0.16 3.55 2.00 -0.82 -5.02 119.66 118.23 2cql s GLN 8 Ca 0.34 -0.77 0.09 0.00 -2.00 0.00 0.00 55.36 53.02 2cql s GLN 8 Cb -0.04 -2.35 -0.04 0.00 0.80 0.00 0.00 33.01 31.38 2cql s GLN 8 CO 0.20 0.60 -0.15 0.95 -0.50 0.00 0.00 175.29 176.39 2cql s THR 9 N -0.82 2.89 0.09 -0.34 -4.23 -1.26 -1.05 115.64 110.92 2cql s THR 9 Ca 0.13 -1.70 0.10 0.00 -1.18 0.00 0.00 61.69 59.04 2cql s THR 9 Cb -0.11 -2.39 -0.04 0.00 1.34 0.00 0.00 72.50 71.31 2cql s THR 9 CO 0.03 -0.05 -0.27 -0.69 -0.54 0.00 0.00 174.62 173.10 2cql s VAL 10 N -1.53 2.20 -0.06 2.29 1.01 0.62 -4.98 120.40 119.95 2cql s VAL 10 Ca 0.22 -1.60 0.01 0.00 0.00 0.00 0.00 61.98 60.61 2cql s VAL 10 Cb -0.09 -1.92 -0.03 0.00 0.00 0.00 0.00 36.38 34.34 2cql s VAL 10 CO 0.12 0.21 -0.06 -0.62 0.00 0.00 0.00 175.10 174.75 2cql s ASP 11 N -1.70 4.69 -0.03 3.32 2.15 -1.26 -1.90 116.67 121.94 2cql s ASP 11 Ca 0.13 -0.02 0.07 0.00 0.43 0.00 0.00 52.55 53.16 2cql s ASP 11 Cb -0.10 -1.18 -0.02 0.00 -0.30 0.00 0.00 42.92 41.32 2cql s ASP 11 CO 0.04 0.36 -0.23 -0.63 -0.17 0.00 0.00 175.17 174.54 2cql s ILE 12 N -0.84 1.85 0.00 4.11 1.01 -1.07 -4.99 121.20 121.27 2cql s ILE 12 Ca 0.13 -0.99 0.00 0.00 0.00 0.00 0.00 60.65 59.79 2cql s ILE 12 Cb -0.11 -1.55 0.00 0.00 0.01 0.00 0.00 42.46 40.81 2cql s ILE 12 CO 0.02 0.52 0.00 -0.81 0.00 0.00 0.00 174.94 174.67 2cql n PRO 13 N 2.65 -0.39 -0.00 2.79 -0.04 -1.26 -4.62 135.00 134.12 2cql n PRO 13 Ca -0.16 0.00 0.07 0.00 -0.04 0.00 0.00 63.50 63.37 2cql n PRO 13 Cb 0.52 0.00 -0.11 0.00 -0.04 0.00 0.00 33.50 33.87 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 -1.04 1.03 -0.28 0.54 0.28 -1.26 -4.33 120.64 115.58 2cql n GLU 14 Ca 0.00 -0.09 0.05 0.00 -0.16 0.00 0.00 57.16 56.96 2cql n GLU 14 Cb 0.00 -1.31 0.18 0.00 1.43 0.00 0.00 31.44 31.74 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 -1.80 2.48 -4.00 -1.84 5.15 -1.26 -4.85 115.26 109.14 2cql n ASN 15 Ca -0.01 -2.15 -0.12 0.00 -0.60 0.00 0.00 54.58 51.70 2cql n ASN 15 Cb 0.34 -0.36 -0.12 0.00 -0.53 0.00 0.00 39.78 39.11 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 -1.62 0.33 -0.11 3.44 1.01 -1.26 -4.50 120.40 117.69 2cql s VAL 16 Ca 0.26 -0.81 0.02 0.00 0.00 0.00 0.00 61.98 61.46 2cql s VAL 16 Cb 0.16 -0.40 0.02 0.00 0.00 0.00 0.00 36.38 36.15 2cql s VAL 16 CO 0.15 -0.31 -0.15 -1.81 0.00 0.00 0.00 175.10 172.97 2cql s ASP 17 N -1.19 2.44 -0.09 3.32 1.11 -0.64 -4.80 116.67 116.82 2cql s ASP 17 Ca -0.09 -0.43 0.04 0.00 0.18 0.00 0.00 52.55 52.25 2cql s ASP 17 Cb -0.08 -1.09 -0.00 0.00 1.07 0.00 0.00 42.92 42.82 2cql s ASP 17 CO -0.00 0.01 -0.22 -0.63 1.18 0.00 0.00 175.17 175.50 2cql s ILE 18 N 1.02 1.92 -0.17 0.77 1.09 -1.26 0.77 121.20 125.34 2cql s ILE 18 Ca -0.06 -0.95 -0.03 0.00 -1.10 0.00 0.00 60.65 58.51 2cql s ILE 18 Cb -0.15 -1.66 -0.02 0.00 -1.06 0.00 0.00 42.46 39.57 2cql s ILE 18 CO -0.02 0.53 -0.06 -0.89 -0.10 0.00 0.00 174.94 174.40 2cql s THR 19 N 0.29 3.46 -0.26 2.92 2.01 0.18 -4.95 115.64 119.29 2cql s THR 19 Ca -0.15 -0.49 -0.09 0.00 0.31 0.00 0.00 61.69 61.26 2cql s THR 19 Cb -0.17 -2.52 -0.04 0.00 0.01 0.00 0.00 72.50 69.78 2cql s THR 19 CO 0.07 0.47 0.13 -0.76 -0.69 0.00 0.00 174.62 173.85 2cql s LEU 20 N 0.81 3.79 -0.31 4.42 1.43 -1.26 -0.53 118.68 127.03 2cql s LEU 20 Ca -0.02 -0.07 0.02 0.00 -1.03 0.00 0.00 54.13 53.02 2cql s LEU 20 Cb -0.15 -2.03 0.09 0.00 0.03 0.00 0.00 46.19 44.13 2cql s LEU 20 CO 0.01 -0.02 0.05 -0.54 0.23 0.00 0.00 176.35 176.08 2cql s LYS 21 N 1.55 1.23 3.16 1.70 1.02 -0.14 -5.00 119.74 123.27 2cql s LYS 21 Ca 0.06 -1.42 0.00 0.00 0.02 0.00 0.00 55.97 54.64 2cql s LYS 21 Cb -0.15 -2.65 0.00 0.00 -0.52 0.00 0.00 37.83 34.51 2cql s LYS 21 CO 0.07 -0.89 0.00 0.41 -0.92 0.00 0.00 175.35 174.02 2cql n GLY 22 N 4.55 0.28 0.09 -3.33 0.00 -1.26 -0.17 105.19 105.33 2cql n GLY 22 Ca -0.01 0.67 0.08 0.00 0.00 0.00 0.00 46.02 46.76 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 1.37 -4.97 1.61 1.74 -1.26 -5.00 116.66 110.15 2cql n ARG 23 Ca 0.00 -2.38 -0.32 0.00 -0.77 0.00 0.00 57.85 54.37 2cql n ARG 23 Cb 0.00 -1.39 -0.16 0.00 -1.02 0.00 0.00 32.46 29.88 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 -2.53 2.34 -0.23 0.55 2.01 0.76 -1.09 115.64 117.45 2cql s THR 24 Ca 0.27 -0.91 -0.08 0.00 0.31 0.00 0.00 61.69 61.29 2cql s THR 24 Cb 0.24 -1.93 -0.03 0.00 0.01 0.00 0.00 72.50 70.78 2cql s THR 24 CO 0.03 0.55 0.08 -0.69 -0.69 0.00 0.00 174.62 173.89 2cql s VAL 25 N 0.46 4.52 -0.16 3.82 1.01 0.08 -0.96 120.40 129.16 2cql s VAL 25 Ca -0.14 -0.11 -0.02 0.00 0.00 0.00 0.00 61.98 61.71 2cql s VAL 25 Cb -0.17 -3.10 -0.01 0.00 0.00 0.00 0.00 36.38 33.10 2cql s VAL 25 CO 0.06 0.36 -0.09 -0.63 0.00 0.00 0.00 175.10 174.80 2cql s ILE 26 N 1.30 3.23 -0.10 2.22 1.01 0.32 -0.23 121.20 128.96 2cql s ILE 26 Ca 0.05 -0.58 0.02 0.00 0.00 0.00 0.00 60.65 60.14 2cql s ILE 26 Cb -0.15 -2.40 -0.01 0.00 0.01 0.00 0.00 42.46 39.91 2cql s ILE 26 CO 0.04 0.49 -0.17 -0.69 0.00 0.00 0.00 174.94 174.62 2cql s VAL 27 N 0.69 2.78 -0.08 2.92 1.01 0.18 0.50 120.40 128.40 2cql s VAL 27 Ca -0.05 -0.78 0.04 0.00 0.00 0.00 0.00 61.98 61.19 2cql s VAL 27 Cb -0.15 -2.11 0.00 0.00 0.00 0.00 0.00 36.38 34.12 2cql s VAL 27 CO 0.02 0.55 -0.21 -0.75 0.00 0.00 0.00 175.10 174.71 2cql s LYS 28 N 0.02 2.55 0.11 2.72 2.20 0.23 -0.79 119.74 126.78 2cql s LYS 28 Ca -0.06 -0.76 -0.01 0.00 -0.36 0.00 0.00 55.97 54.79 2cql s LYS 28 Cb -0.15 -2.01 -0.04 0.00 -1.51 0.00 0.00 37.83 34.12 2cql s LYS 28 CO 0.05 0.19 0.02 0.20 -0.36 0.00 0.00 175.35 175.44 2cql s GLY 29 N 0.29 0.83 0.00 5.54 0.00 0.26 -1.62 107.32 112.62 2cql s GLY 29 Ca -0.14 -1.39 0.16 0.00 0.00 0.00 0.00 44.72 43.35 2cql s GLY 29 CO 0.06 -1.37 1.35 -1.55 0.00 0.00 0.00 173.10 171.59 2cql n PRO 30 N -0.04 0.47 0.00 2.90 -0.04 -1.04 -1.89 135.00 135.37 2cql n PRO 30 Ca -0.09 0.01 0.02 0.00 -0.04 0.00 0.00 63.50 63.40 2cql n PRO 30 Cb 0.63 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.57 2cql n PRO 30 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2cql n ARG 31 N -1.02 4.97 0.00 0.54 5.12 0.55 -5.02 116.66 121.81 2cql n ARG 31 Ca 0.11 -0.09 0.00 0.00 -1.93 0.00 0.00 57.85 55.94 2cql n ARG 31 Cb 0.06 -0.74 0.00 0.00 -1.16 0.00 0.00 32.46 30.62 2cql n ARG 31 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2cql n GLY 32 N 1.00 0.71 3.08 -0.13 0.00 -0.79 -4.82 105.19 104.24 2cql n GLY 32 Ca 0.01 -1.28 -0.31 0.00 0.00 0.00 0.00 46.02 44.44 2cql n GLY 32 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2cql s THR 33 N -1.95 1.76 -0.04 2.61 2.01 -1.26 -0.57 115.64 118.20 2cql s THR 33 Ca 0.00 -0.77 0.05 0.00 0.31 0.00 0.00 61.69 61.27 2cql s THR 33 Cb 0.00 -1.61 -0.00 0.00 0.01 0.00 0.00 72.50 70.90 2cql s THR 33 CO 0.00 0.49 -0.17 -0.76 -0.69 0.00 0.00 174.62 173.49 2cql s LEU 34 N 1.23 1.94 0.05 4.42 1.43 0.03 -5.01 118.68 122.77 2cql s LEU 34 Ca 0.01 -0.35 0.01 0.00 -1.03 0.00 0.00 54.13 52.76 2cql s LEU 34 Cb -0.14 -0.97 -0.03 0.00 0.03 0.00 0.00 46.19 45.08 2cql s LEU 34 CO -0.08 0.16 -0.05 0.00 0.23 0.00 0.00 176.35 176.62 2cql s ARG 35 N -0.04 0.58 0.02 1.70 1.70 -1.26 0.52 118.95 122.17 2cql s ARG 35 Ca -0.02 -1.00 0.01 0.00 -0.47 0.00 0.00 55.73 54.25 2cql s ARG 35 Cb -0.11 -0.03 -0.01 0.00 -0.57 0.00 0.00 34.95 34.23 2cql s ARG 35 CO 0.02 -0.04 -0.05 0.50 -1.08 0.00 0.00 175.30 174.65 2cql s ARG 36 N -2.78 0.39 -0.15 3.89 6.06 0.69 -4.99 118.95 122.06 2cql s ARG 36 Ca -0.01 -0.47 -0.02 0.00 -2.50 0.00 0.00 55.73 52.73 2cql s ARG 36 Cb -0.01 -0.22 -0.02 0.00 0.06 0.00 0.00 34.95 34.76 2cql s ARG 36 CO -0.04 0.04 -0.09 0.34 -2.50 0.00 0.00 175.30 173.05 2cql s ASP 37 N -0.94 4.30 -0.34 -2.12 -1.08 -1.26 -0.74 116.67 114.48 2cql s ASP 37 Ca -0.06 -0.27 0.10 0.00 -0.52 0.00 0.00 52.55 51.80 2cql s ASP 37 Cb -0.06 -1.68 0.45 0.00 -1.46 0.00 0.00 42.92 40.17 2cql s ASP 37 CO -0.00 0.14 1.11 0.49 0.52 0.00 0.00 175.17 177.43 2cql n PHE 38 N 3.70 2.51 -0.07 -5.34 3.72 -0.25 -4.83 117.46 116.91 2cql n PHE 38 Ca -0.18 -2.60 -0.13 0.00 -0.05 0.00 0.00 57.45 54.49 2cql n PHE 38 Cb 0.52 -0.24 -0.10 0.00 -0.94 0.00 0.00 39.48 38.72 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 2.51 0.00 -0.09 4.37 -1.24 -1.96 -3.29 115.58 115.88 2cql h ASN 39 Ca 0.20 -0.75 0.03 0.00 0.71 0.00 0.00 56.30 56.49 2cql h ASN 39 Cb 1.23 0.00 -0.00 0.00 0.73 0.00 0.00 38.32 40.28 2cql h ASN 39 CO 0.66 0.99 0.69 1.12 -1.29 0.00 0.00 177.43 179.60 2cql h HIS 40 N -1.00 0.00 -3.25 0.67 2.07 -1.95 -3.37 115.15 108.32 2cql h HIS 40 Ca -0.05 0.00 -0.63 0.00 -2.85 0.00 0.00 60.37 56.84 2cql h HIS 40 Cb 0.88 0.00 -0.16 0.00 2.57 0.00 0.00 27.41 30.70 2cql h HIS 40 CO 0.20 0.00 -0.58 0.42 -3.07 0.00 0.00 177.93 174.90 2cql s ILE 41 N -4.10 4.68 -0.88 6.12 1.01 -1.24 -5.05 121.20 121.74 2cql s ILE 41 Ca -0.02 -0.08 -0.18 0.00 0.00 0.00 0.00 60.65 60.37 2cql s ILE 41 Cb 0.06 -3.08 0.15 0.00 0.01 0.00 0.00 42.46 39.59 2cql s ILE 41 CO 0.18 0.49 1.02 0.20 0.00 0.00 0.00 174.94 176.84 2cql s ASN 42 N 0.13 6.62 0.33 3.58 0.02 -1.26 -4.98 114.94 119.37 2cql s ASN 42 Ca 0.04 -2.10 0.01 0.00 -1.02 0.00 0.00 52.86 49.79 2cql s ASN 42 Cb -0.12 -2.36 -0.00 0.00 0.02 0.00 0.00 41.25 38.79 2cql s ASN 42 CO 0.01 -0.98 0.04 1.33 0.02 0.00 0.00 177.10 177.52 2cql n VAL 43 N 5.20 0.00 -5.06 1.60 0.24 -1.26 -4.83 118.33 114.22 2cql n VAL 43 Ca 0.19 -1.66 -0.32 0.00 -2.04 0.00 0.00 64.34 60.51 2cql n VAL 43 Cb 0.48 0.43 -0.16 0.00 -1.47 0.00 0.00 33.84 33.13 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 -3.20 3.00 0.02 7.34 0.41 -0.49 -5.04 118.70 120.74 2cql s GLU 44 Ca 0.05 -0.81 -0.02 0.00 -0.41 0.00 0.00 54.97 53.79 2cql s GLU 44 Cb 0.00 -2.38 -0.02 0.00 -1.78 0.00 0.00 34.13 29.96 2cql s GLU 44 CO 0.04 0.27 0.01 -0.51 -0.49 0.00 0.00 175.26 174.58 2cql s LEU 45 N 0.14 2.09 0.04 1.80 1.43 -1.26 -1.12 118.68 121.80 2cql s LEU 45 Ca -0.10 -0.48 -0.09 0.00 -1.03 0.00 0.00 54.13 52.42 2cql s LEU 45 Cb -0.16 0.26 0.00 0.00 0.03 0.00 0.00 46.19 46.32 2cql s LEU 45 CO 0.06 -0.35 0.18 -0.44 0.23 0.00 0.00 176.35 176.03 2cql s SER 46 N -1.61 0.06 -0.14 2.29 0.01 -0.57 -5.01 113.70 108.73 2cql s SER 46 Ca -0.13 -0.41 -0.06 0.00 1.31 0.00 0.00 55.95 56.66 2cql s SER 46 Cb -0.07 0.28 -0.04 0.00 0.21 0.00 0.00 66.02 66.40 2cql s SER 46 CO -0.01 -0.56 0.07 -0.22 0.41 0.00 0.00 173.24 172.93 2cql s LEU 47 N -2.13 3.93 -0.02 2.44 0.20 -1.26 -0.95 118.68 120.89 2cql s LEU 47 Ca -0.05 0.21 0.03 0.00 0.69 0.00 0.00 54.13 55.01 2cql s LEU 47 Cb -0.01 -1.96 -0.00 0.00 -0.43 0.00 0.00 46.19 43.79 2cql s LEU 47 CO -0.04 0.29 -0.09 -0.76 -0.29 0.00 0.00 176.35 175.46 2cql s LEU 48 N -0.34 1.90 -0.08 -0.68 1.43 -0.75 -4.94 118.68 115.23 2cql s LEU 48 Ca 0.09 -0.18 0.15 0.00 -1.03 0.00 0.00 54.13 53.17 2cql s LEU 48 Cb -0.12 -0.52 0.30 0.00 0.03 0.00 0.00 46.19 45.88 2cql s LEU 48 CO 0.02 0.09 1.15 0.61 0.23 0.00 0.00 176.35 178.45 2cql n GLY 49 N 3.06 1.07 0.25 -3.19 0.00 -1.26 -0.12 105.19 105.01 2cql n GLY 49 Ca -0.16 -0.52 -0.03 0.00 0.00 0.00 0.00 46.02 45.31 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 0.90 -0.06 0.00 1.61 3.64 -1.96 -3.36 116.57 117.34 2cql h LYS 50 Ca -0.36 0.00 -0.10 0.00 -1.27 0.00 0.00 60.65 58.93 2cql h LYS 50 Cb 1.57 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 33.39 2cql h LYS 50 CO -0.05 -0.04 -1.34 0.36 -2.27 0.00 0.00 179.45 176.11 2cql n LYS 51 N -5.40 0.14 -3.87 1.90 2.85 -1.26 -5.09 118.16 107.42 2cql n LYS 51 Ca 0.05 0.05 -0.10 0.00 -1.05 0.00 0.00 58.31 57.26 2cql n LYS 51 Cb 0.31 -0.85 -0.08 0.00 -0.65 0.00 0.00 35.03 33.76 2cql n LYS 51 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 177.40 177.50 2cql s LYS 52 N -2.11 0.73 -0.46 -1.58 -0.14 -1.26 -5.09 119.74 109.83 2cql s LYS 52 Ca -0.08 -0.78 -0.37 0.00 -1.36 0.00 0.00 55.97 53.37 2cql s LYS 52 Cb 0.03 0.30 -0.15 0.00 -1.68 0.00 0.00 37.83 36.33 2cql s LYS 52 CO 0.12 -0.21 2.23 1.63 -0.76 0.00 0.00 175.35 178.35 2cql n LYS 53 N 0.41 0.62 -4.39 1.68 5.02 -1.26 -4.33 118.16 115.91 2cql n LYS 53 Ca -0.17 0.15 -0.22 0.00 -2.02 0.00 0.00 58.31 56.06 2cql n LYS 53 Cb 0.60 -2.11 -0.13 0.00 -0.02 0.00 0.00 35.03 33.37 2cql n LYS 53 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 2cql s ARG 54 N 6.50 1.05 -0.14 1.97 0.52 0.83 -2.59 118.95 127.10 2cql s ARG 54 Ca 1.15 -0.88 -0.02 0.00 -0.52 0.00 0.00 55.73 55.46 2cql s ARG 54 Cb -1.07 -1.12 -0.03 0.00 0.52 0.00 0.00 34.95 33.26 2cql s ARG 54 CO 0.53 0.27 -0.06 -1.17 0.02 0.00 0.00 175.30 174.90 2cql s LEU 55 N -1.32 3.14 -0.30 2.53 2.96 -0.80 -1.80 118.68 123.10 2cql s LEU 55 Ca 0.03 -0.15 -0.10 0.00 -0.22 0.00 0.00 54.13 53.70 2cql s LEU 55 Cb -0.09 -1.74 -0.02 0.00 0.50 0.00 0.00 46.19 44.85 2cql s LEU 55 CO 0.02 0.20 0.15 -0.60 -1.32 0.00 0.00 176.35 174.80 2cql s ARG 56 N 0.17 3.49 -0.23 1.98 3.52 -0.13 -0.28 118.95 127.48 2cql s ARG 56 Ca -0.03 -0.61 -0.04 0.00 -0.13 0.00 0.00 55.73 54.92 2cql s ARG 56 Cb -0.14 -3.56 -0.00 0.00 -1.56 0.00 0.00 34.95 29.69 2cql s ARG 56 CO 0.03 -0.35 -0.04 0.08 -0.81 0.00 0.00 175.30 174.22 2cql s VAL 57 N 1.65 3.32 -0.09 7.11 1.01 -0.22 -1.51 120.40 131.67 2cql s VAL 57 Ca 0.05 -0.59 -0.01 0.00 0.00 0.00 0.00 61.98 61.44 2cql s VAL 57 Cb -0.17 -2.55 0.03 0.00 0.00 0.00 0.00 36.38 33.69 2cql s VAL 57 CO 0.07 0.37 -0.05 -1.81 0.00 0.00 0.00 175.10 173.68 2cql s ASP 58 N 1.46 1.92 0.54 3.32 1.11 -0.28 -1.94 116.67 122.81 2cql s ASP 58 Ca 0.05 -0.22 0.02 0.00 0.18 0.00 0.00 52.55 52.57 2cql s ASP 58 Cb -0.15 -0.69 0.03 0.00 1.07 0.00 0.00 42.92 43.18 2cql s ASP 58 CO -0.03 -0.13 0.76 -0.54 1.18 0.00 0.00 175.17 176.41 2cql s LYS 59 N 1.72 2.56 -0.14 8.23 3.01 -1.26 -1.39 119.74 132.46 2cql s LYS 59 Ca 0.04 -0.81 -0.42 0.00 -1.01 0.00 0.00 55.97 53.77 2cql s LYS 59 Cb -0.13 -2.50 -0.20 0.00 -1.01 0.00 0.00 37.83 33.99 2cql s LYS 59 CO -0.06 -0.69 1.21 0.91 0.51 0.00 0.00 175.35 177.23 2cql n TRP 60 N -2.32 0.96 -2.48 3.18 7.02 -1.26 -4.80 117.44 117.73 2cql n TRP 60 Ca 0.08 1.08 -0.41 0.00 -1.02 0.00 0.00 57.50 57.22 2cql n TRP 60 Cb 0.60 -2.11 -0.03 0.00 -2.42 0.00 0.00 31.31 27.35 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 0.86 2.29 0.00 -5.99 0.51 -1.26 -4.65 118.94 110.70 2cql s TRP 61 Ca 0.94 0.21 0.00 0.00 -2.12 0.00 0.00 56.10 55.13 2cql s TRP 61 Cb -1.32 -4.52 0.00 0.00 -0.81 0.00 0.00 33.47 26.82 2cql s TRP 61 CO 0.64 -1.98 0.00 0.41 -0.51 0.00 0.00 176.95 175.50 2cql n GLY 62 N 5.32 0.20 2.09 0.98 0.00 -1.26 -4.66 105.19 107.87 2cql n GLY 62 Ca 0.07 0.52 -0.20 0.00 0.00 0.00 0.00 46.02 46.42 2cql n GLY 62 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2cql n ASN 63 N 0.00 -3.11 -0.75 1.61 4.13 -1.26 -4.59 115.26 111.29 2cql n ASN 63 Ca 0.00 -0.64 0.01 0.00 1.68 0.00 0.00 54.58 55.64 2cql n ASN 63 Cb 0.00 -0.65 0.07 0.00 -1.54 0.00 0.00 39.78 37.67 2cql n ASN 63 CO 0.00 0.00 0.00 -1.14 0.28 0.00 0.00 177.26 176.40 2cql n ARG 64 N -4.33 1.70 0.05 3.52 3.00 -1.26 -3.99 116.66 115.35 2cql n ARG 64 Ca 0.09 -0.57 -0.02 0.00 -0.00 0.00 0.00 57.85 57.35 2cql n ARG 64 Cb 0.39 -1.63 0.23 0.00 0.00 0.00 0.00 32.46 31.45 2cql n ARG 64 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.63 177.41 2cql h LYS 65 N 0.72 0.38 -0.17 -0.14 1.63 -1.92 -2.57 116.57 114.51 2cql h LYS 65 Ca 0.00 -0.14 0.05 0.00 -0.85 0.00 0.00 60.65 59.70 2cql h LYS 65 Cb 0.76 -0.02 -0.01 0.00 -0.60 0.00 0.00 32.23 32.36 2cql h LYS 65 CO 0.09 0.63 0.19 1.49 -3.45 0.00 0.00 179.45 178.40 2cql h GLU 66 N 0.34 0.00 0.02 1.90 4.81 -1.83 -1.42 114.58 118.41 2cql h GLU 66 Ca 0.05 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.28 2cql h GLU 66 Cb 0.66 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.04 2cql h GLU 66 CO 0.05 0.00 -0.01 1.25 -0.73 0.00 0.00 179.01 179.57 2cql h LEU 67 N 0.00 -0.02 -0.31 1.64 5.85 -1.77 0.31 115.31 121.00 2cql h LEU 67 Ca 0.08 -0.27 -0.10 0.00 0.84 0.00 0.00 57.88 58.43 2cql h LEU 67 Cb 0.46 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.49 2cql h LEU 67 CO -0.00 0.26 -0.19 0.00 -0.34 0.00 0.00 178.44 178.17 2cql h ALA 68 N 0.66 0.44 -0.55 1.25 0.00 -1.47 -2.16 119.26 117.44 2cql h ALA 68 Ca -0.00 -0.35 -0.10 0.00 0.00 0.00 0.00 54.91 54.46 2cql h ALA 68 Cb 0.29 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 2cql h ALA 68 CO 0.00 0.38 -0.04 1.15 0.00 0.00 0.00 179.25 180.75 2cql h THR 69 N 0.44 1.26 -0.63 0.00 2.02 -1.30 -2.17 112.91 112.53 2cql h THR 69 Ca 0.06 -1.16 -0.08 0.00 0.77 0.00 0.00 66.41 66.00 2cql h THR 69 Cb 0.73 0.88 -0.02 0.00 -1.74 0.00 0.00 68.15 68.00 2cql h THR 69 CO 0.05 0.41 0.06 0.58 0.37 0.00 0.00 175.52 177.00 2cql h VAL 70 N 0.88 1.26 -0.66 3.16 2.07 -0.34 -0.84 116.25 121.78 2cql h VAL 70 Ca 0.15 -1.08 -0.09 0.00 0.82 0.00 0.00 66.70 66.51 2cql h VAL 70 Cb 0.57 0.73 -0.03 0.00 -1.52 0.00 0.00 31.29 31.05 2cql h VAL 70 CO 0.03 0.40 0.08 0.03 0.02 0.00 0.00 177.57 178.13 2cql h ARG 71 N 0.97 1.11 0.06 1.57 3.08 -1.23 0.38 114.38 120.32 2cql h ARG 71 Ca 0.18 -0.31 -0.00 0.00 0.07 0.00 0.00 59.98 59.92 2cql h ARG 71 Cb 0.49 -0.12 0.00 0.00 0.08 0.00 0.00 29.97 30.42 2cql h ARG 71 CO 0.02 1.03 -0.03 1.15 -1.07 0.00 0.00 179.97 181.07 2cql h THR 72 N 1.03 1.20 -0.11 2.04 2.02 -1.22 -0.79 112.91 117.08 2cql h THR 72 Ca 0.20 -0.94 -0.02 0.00 0.77 0.00 0.00 66.41 66.41 2cql h THR 72 Cb 0.48 1.81 -0.00 0.00 -1.74 0.00 0.00 68.15 68.70 2cql h THR 72 CO 0.02 0.23 -0.01 0.40 0.37 0.00 0.00 175.52 176.54 2cql h ILE 73 N -0.51 1.26 -0.99 3.11 2.04 -1.14 -1.97 117.51 119.31 2cql h ILE 73 Ca -0.01 -0.85 0.03 0.00 1.00 0.00 0.00 64.86 65.04 2cql h ILE 73 Cb 0.45 1.61 -0.06 0.00 -0.74 0.00 0.00 36.82 38.08 2cql h ILE 73 CO 0.01 0.24 0.65 0.00 0.00 0.00 0.00 178.15 179.06 2cql h SER 75 N 1.27 0.98 -0.19 0.00 0.87 -1.04 -2.13 113.55 113.31 2cql h SER 75 Ca 0.39 -0.26 0.00 0.00 -1.23 0.00 0.00 61.79 60.68 2cql h SER 75 Cb -0.03 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 61.66 2cql h SER 75 CO -0.11 1.02 0.12 0.45 -0.53 0.00 0.00 176.83 177.78 2cql h HIS 76 N 0.92 0.24 -0.23 2.24 -0.00 -0.67 0.62 115.15 118.28 2cql h HIS 76 Ca 0.17 0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.54 2cql h HIS 76 Cb 0.52 -0.08 -0.01 0.00 -0.00 0.00 0.00 27.41 27.84 2cql h HIS 76 CO 0.03 0.17 0.13 0.28 -0.00 0.00 0.00 177.93 178.55 2cql h VAL 77 N 0.24 1.11 -0.71 2.45 2.07 -1.32 -1.52 116.25 118.57 2cql h VAL 77 Ca 0.07 -0.28 -0.01 0.00 0.82 0.00 0.00 66.70 67.31 2cql h VAL 77 Cb -0.00 0.88 -0.03 0.00 -1.52 0.00 0.00 31.29 30.61 2cql h VAL 77 CO -0.01 0.10 0.42 1.56 0.02 0.00 0.00 177.57 179.66 2cql h GLN 78 N 0.26 0.97 -0.57 1.57 1.08 -1.22 -2.22 115.11 114.98 2cql h GLN 78 Ca 0.08 -0.09 -0.03 0.00 -1.45 0.00 0.00 58.65 57.16 2cql h GLN 78 Cb 0.05 -0.20 -0.03 0.00 -0.05 0.00 0.00 27.48 27.25 2cql h GLN 78 CO -0.01 0.70 0.25 -0.97 -0.95 0.00 0.00 178.83 177.84 2cql h ASN 79 N 0.97 0.74 -0.19 1.46 -1.24 -0.64 -2.10 115.58 114.58 2cql h ASN 79 Ca 0.25 -0.08 -0.02 0.00 0.71 0.00 0.00 56.30 57.17 2cql h ASN 79 Cb -0.02 -0.19 -0.01 0.00 0.73 0.00 0.00 38.32 38.83 2cql h ASN 79 CO -0.05 0.65 0.05 0.24 -1.29 0.00 0.00 177.43 177.03 2cql h MET 80 N 0.81 0.30 0.13 6.67 2.86 -0.71 -1.33 114.93 123.65 2cql h MET 80 Ca 0.20 -0.07 0.00 0.00 -2.06 0.00 0.00 59.70 57.77 2cql h MET 80 Cb 0.12 -0.04 -0.01 0.00 0.06 0.00 0.00 31.60 31.74 2cql h MET 80 CO -0.02 0.42 -0.10 0.82 1.06 0.00 0.00 176.91 179.09 2cql h ILE 81 N 0.13 0.77 -0.49 -1.22 2.04 -1.14 0.01 117.51 117.60 2cql h ILE 81 Ca 0.06 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.96 2cql h ILE 81 Cb 0.25 0.77 -0.03 0.00 -0.74 0.00 0.00 36.82 37.07 2cql h ILE 81 CO -0.00 0.00 0.32 0.11 0.00 0.00 0.00 178.15 178.58 2cql h LYS 82 N -0.25 0.50 -0.18 2.37 1.57 -1.37 0.14 116.57 119.36 2cql h LYS 82 Ca -0.00 -0.03 -0.19 0.00 -1.87 0.00 0.00 60.65 58.55 2cql h LYS 82 Cb 0.22 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.42 2cql h LYS 82 CO -0.01 0.33 -0.66 0.78 -0.57 0.00 0.00 179.45 179.31 2cql h GLY 83 N 0.52 0.75 1.38 3.86 0.00 -0.65 0.59 103.07 109.52 2cql h GLY 83 Ca 0.20 -0.97 0.00 0.00 0.00 0.00 0.00 47.33 46.56 2cql h GLY 83 CO -0.05 0.87 -0.16 3.33 0.00 0.00 0.00 176.54 180.53 2cql n VAL 84 N -3.94 0.00 0.10 4.60 0.24 -0.06 -3.59 118.33 115.68 2cql n VAL 84 Ca -0.05 -0.02 0.04 0.00 -2.04 0.00 0.00 64.34 62.27 2cql n VAL 84 Cb 0.68 -0.18 -0.06 0.00 -1.47 0.00 0.00 33.84 32.81 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 -1.32 0.00 -3.87 3.34 -2.24 0.41 -0.33 114.28 110.28 2cql n THR 85 Ca 0.09 -0.22 -0.30 0.00 -2.27 0.00 0.00 64.05 61.35 2cql n THR 85 Cb 0.31 0.50 -0.14 0.00 -2.10 0.00 0.00 70.33 68.91 2cql n THR 85 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2cql s LEU 86 N -3.25 3.70 0.00 3.22 1.43 0.21 -4.89 118.68 119.10 2cql s LEU 86 Ca -0.01 -2.66 0.00 0.00 -1.03 0.00 0.00 54.13 50.42 2cql s LEU 86 Cb 0.06 -1.39 0.00 0.00 0.03 0.00 0.00 46.19 44.89 2cql s LEU 86 CO 0.34 -0.28 0.00 0.61 0.23 0.00 0.00 176.35 177.25 2cql n GLY 87 N 3.55 1.47 3.41 -3.19 0.00 -1.26 -4.42 105.19 104.74 2cql n GLY 87 Ca 0.05 -0.34 -0.34 0.00 0.00 0.00 0.00 46.02 45.40 2cql n GLY 87 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cql s SER 88 N -4.00 4.39 0.40 1.61 0.01 -1.26 -4.54 113.70 110.31 2cql s SER 88 Ca 0.00 -0.26 -0.22 0.00 1.31 0.00 0.00 55.95 56.79 2cql s SER 88 Cb 0.00 -1.71 -0.15 0.00 0.21 0.00 0.00 66.02 64.38 2cql s SER 88 CO 0.00 0.13 0.23 0.61 0.41 0.00 0.00 173.24 174.62 2cql n GLY 89 N 3.76 -2.36 3.77 3.44 0.00 -1.26 -4.88 105.19 107.66 2cql n GLY 89 Ca -0.18 0.02 -0.38 0.00 0.00 0.00 0.00 46.02 45.48 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 -1.16 3.95 -0.15 1.61 0.04 -1.26 -4.98 135.00 133.04 2cql s PRO 90 Ca 0.61 1.85 -0.13 0.00 0.04 0.00 0.00 61.00 63.37 2cql s PRO 90 Cb -0.64 -2.59 -0.24 0.00 0.04 0.00 0.00 34.50 31.07 2cql s PRO 90 CO 0.61 -0.41 0.32 1.03 0.04 0.00 0.00 177.00 178.59 2cql h SER 91 N 2.44 0.26 -6.38 6.66 0.87 -2.07 -3.48 113.55 111.85 2cql h SER 91 Ca -0.49 -0.78 -0.49 0.00 -1.23 0.00 0.00 61.79 58.80 2cql h SER 91 Cb 1.24 -0.09 -0.06 0.00 -0.44 0.00 0.00 62.40 63.05 2cql h SER 91 CO 0.62 1.71 -0.79 -1.20 -0.53 0.00 0.00 176.83 176.64 2cql n SER 92 N -3.87 -3.80 0.00 6.23 7.64 -1.26 -5.35 113.62 113.21 2cql n SER 92 Ca -0.32 -0.84 0.00 0.00 1.01 0.00 0.00 58.87 58.72 2cql n SER 92 Cb 0.90 -3.63 0.00 0.00 -1.01 0.00 0.00 64.21 60.47 2cql n SER 92 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64