#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 4.40 0.13 1.61 0.01 -1.26 -5.14 113.70 113.45 2cql s SER -5 Ca 0.00 -1.46 0.02 0.00 1.31 0.00 0.00 55.95 55.82 2cql s SER -5 Cb 0.00 0.52 -0.04 0.00 0.21 0.00 0.00 66.02 66.71 2cql s SER -5 CO 0.00 -1.01 0.26 -0.55 0.41 0.00 0.00 173.24 172.35 2cql s SER -4 N -4.10 6.32 -0.36 2.44 0.15 -1.26 -5.04 113.70 111.85 2cql s SER -4 Ca 0.19 0.18 0.04 0.00 0.70 0.00 0.00 55.95 57.06 2cql s SER -4 Cb -0.01 -1.90 0.32 0.00 -1.71 0.00 0.00 66.02 62.71 2cql s SER -4 CO 0.12 0.08 1.31 0.61 1.20 0.00 0.00 173.24 176.56 2cql n GLY -3 N -0.36 -1.09 3.94 9.45 0.00 -1.26 -5.16 105.19 110.71 2cql n GLY -3 Ca -0.07 0.70 -0.20 0.00 0.00 0.00 0.00 46.02 46.45 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 -0.46 5.89 -0.36 1.61 0.01 -1.26 -5.10 113.70 114.03 2cql s SER -2 Ca 0.22 -0.19 0.01 0.00 1.31 0.00 0.00 55.95 57.30 2cql s SER -2 Cb 0.28 -1.36 0.11 0.00 0.21 0.00 0.00 66.02 65.26 2cql s SER -2 CO -0.16 -0.28 0.14 -0.94 0.41 0.00 0.00 173.24 172.41 2cql s SER -1 N -4.06 3.96 0.00 2.44 1.04 -1.26 -5.07 113.70 110.75 2cql s SER -1 Ca 0.40 -2.04 0.00 0.00 0.48 0.00 0.00 55.95 54.79 2cql s SER -1 Cb -0.09 -0.99 0.00 0.00 0.10 0.00 0.00 66.02 65.04 2cql s SER -1 CO 0.29 -0.36 0.00 0.61 0.98 0.00 0.00 173.24 174.76 2cql n GLY 0 N 4.32 1.31 3.56 7.32 0.00 -1.26 -5.08 105.19 115.37 2cql n GLY 0 Ca 0.03 0.37 -0.24 0.00 0.00 0.00 0.00 46.02 46.17 2cql n GLY 0 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 2cql s MET 1 N 0.00 2.35 -0.23 1.61 1.00 -1.26 -4.92 119.30 117.85 2cql s MET 1 Ca 0.00 -0.27 -0.06 0.00 0.00 0.00 0.00 55.69 55.37 2cql s MET 1 Cb 0.00 -5.04 -0.02 0.00 0.00 0.00 0.00 34.83 29.77 2cql s MET 1 CO 0.00 -3.69 0.02 0.15 0.00 0.00 0.00 175.02 171.50 2cql s LYS 2 N 7.30 3.54 -1.15 2.03 -0.14 -1.26 -5.03 119.74 125.04 2cql s LYS 2 Ca 0.74 -0.54 -0.22 0.00 -1.36 0.00 0.00 55.97 54.59 2cql s LYS 2 Cb -0.07 -3.17 -0.01 0.00 -1.68 0.00 0.00 37.83 32.89 2cql s LYS 2 CO 0.03 -0.17 1.81 0.95 -0.76 0.00 0.00 175.35 177.21 2cql s THR 3 N 1.48 3.75 0.09 2.17 -4.23 -1.26 -4.64 115.64 113.00 2cql s THR 3 Ca 0.06 -1.10 -0.28 0.00 -1.18 0.00 0.00 61.69 59.18 2cql s THR 3 Cb -0.15 -4.73 -0.06 0.00 1.34 0.00 0.00 72.50 68.91 2cql s THR 3 CO 0.01 -1.42 0.88 -0.63 -0.54 0.00 0.00 174.62 172.91 2cql s ILE 4 N 8.00 4.58 -0.89 2.99 1.01 -1.26 -5.01 121.20 130.63 2cql s ILE 4 Ca 0.61 1.88 -0.15 0.00 0.00 0.00 0.00 60.65 63.00 2cql s ILE 4 Cb -0.00 -4.23 0.20 0.00 0.01 0.00 0.00 42.46 38.44 2cql s ILE 4 CO 0.06 0.35 0.91 -0.76 0.00 0.00 0.00 174.94 175.49 2cql s LEU 5 N -0.08 6.28 -0.04 2.97 2.01 -1.26 -4.78 118.68 123.77 2cql s LEU 5 Ca 0.43 -2.64 -0.01 0.00 0.01 0.00 0.00 54.13 51.92 2cql s LEU 5 Cb -0.22 -2.26 0.03 0.00 0.01 0.00 0.00 46.19 43.75 2cql s LEU 5 CO 0.27 -0.67 0.08 -0.94 1.01 0.00 0.00 176.35 176.11 2cql s SER 6 N 2.44 0.02 0.08 2.29 1.04 -1.26 -5.16 113.70 113.16 2cql s SER 6 Ca 0.23 0.16 0.01 0.00 0.48 0.00 0.00 55.95 56.83 2cql s SER 6 Cb -0.09 0.05 -0.04 0.00 0.10 0.00 0.00 66.02 66.04 2cql s SER 6 CO -0.09 -0.14 -0.05 0.54 0.98 0.00 0.00 173.24 174.48 2cql s ASN 7 N 1.16 0.90 0.23 7.02 2.20 -1.26 -4.49 114.94 120.70 2cql s ASN 7 Ca -0.09 -1.01 0.06 0.00 -0.94 0.00 0.00 52.86 50.89 2cql s ASN 7 Cb -0.12 0.13 -0.04 0.00 -2.00 0.00 0.00 41.25 39.22 2cql s ASN 7 CO -0.04 -0.52 0.20 -1.10 -2.94 0.00 0.00 177.10 172.70 2cql s GLN 8 N -3.87 2.98 0.05 3.55 -0.21 0.48 -4.98 119.66 117.67 2cql s GLN 8 Ca 0.10 -0.97 0.07 0.00 0.02 0.00 0.00 55.36 54.59 2cql s GLN 8 Cb 0.06 -2.63 -0.03 0.00 1.00 0.00 0.00 33.01 31.42 2cql s GLN 8 CO -0.07 0.43 -0.21 0.95 -2.12 0.00 0.00 175.29 174.27 2cql s THR 9 N -2.01 1.69 0.09 -0.19 -4.23 -1.26 -0.15 115.64 109.57 2cql s THR 9 Ca 0.33 -1.23 0.09 0.00 -1.18 0.00 0.00 61.69 59.70 2cql s THR 9 Cb -0.09 -1.47 -0.04 0.00 1.34 0.00 0.00 72.50 72.25 2cql s THR 9 CO 0.25 0.20 -0.20 -0.69 -0.54 0.00 0.00 174.62 173.64 2cql s VAL 10 N -0.82 2.68 -0.11 2.29 1.01 0.63 -4.95 120.40 121.13 2cql s VAL 10 Ca 0.08 -1.44 -0.01 0.00 0.00 0.00 0.00 61.98 60.60 2cql s VAL 10 Cb -0.09 -2.18 -0.03 0.00 0.00 0.00 0.00 36.38 34.08 2cql s VAL 10 CO 0.02 0.19 -0.06 -0.62 0.00 0.00 0.00 175.10 174.63 2cql s ASP 11 N -1.85 4.69 -0.05 3.32 -1.08 -1.26 -1.94 116.67 118.51 2cql s ASP 11 Ca 0.16 -0.08 0.05 0.00 -0.52 0.00 0.00 52.55 52.16 2cql s ASP 11 Cb -0.10 -1.48 -0.02 0.00 -1.46 0.00 0.00 42.92 39.86 2cql s ASP 11 CO 0.07 0.27 -0.20 -0.63 0.52 0.00 0.00 175.17 175.20 2cql s ILE 12 N -0.23 2.52 0.00 4.11 1.01 -1.03 -4.99 121.20 122.59 2cql s ILE 12 Ca 0.03 -0.92 0.00 0.00 0.00 0.00 0.00 60.65 59.77 2cql s ILE 12 Cb -0.13 -1.94 0.00 0.00 0.01 0.00 0.00 42.46 40.40 2cql s ILE 12 CO 0.03 0.58 0.00 -0.81 0.00 0.00 0.00 174.94 174.73 2cql n PRO 13 N 2.55 -0.78 -0.06 2.79 -0.04 -1.26 -4.56 135.00 133.64 2cql n PRO 13 Ca -0.17 0.00 -0.03 0.00 -0.04 0.00 0.00 63.50 63.27 2cql n PRO 13 Cb 0.52 0.00 -0.13 0.00 -0.04 0.00 0.00 33.50 33.85 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 -1.33 1.10 0.00 0.54 0.00 -1.26 -4.30 120.64 115.39 2cql n GLU 14 Ca 0.00 -0.06 0.13 0.00 0.00 0.00 0.00 57.16 57.23 2cql n GLU 14 Cb 0.00 -1.41 0.77 0.00 0.00 0.00 0.00 31.44 30.80 2cql n GLU 14 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.13 177.40 2cql n ASN 15 N -2.44 0.00 -4.23 -1.84 6.94 -1.26 -4.75 115.26 107.69 2cql n ASN 15 Ca -0.19 -0.97 -0.24 0.00 -0.02 0.00 0.00 54.58 53.16 2cql n ASN 15 Cb 0.84 0.00 -0.14 0.00 -2.36 0.00 0.00 39.78 38.12 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 -2.00 1.56 -0.12 3.53 1.01 -1.26 -4.44 120.40 118.69 2cql s VAL 16 Ca 0.39 -1.16 0.02 0.00 0.00 0.00 0.00 61.98 61.22 2cql s VAL 16 Cb 0.18 -1.37 0.01 0.00 0.00 0.00 0.00 36.38 35.21 2cql s VAL 16 CO 0.30 0.16 -0.16 -1.81 0.00 0.00 0.00 175.10 173.59 2cql s ASP 17 N -1.18 2.56 -0.08 3.32 1.01 -0.36 -4.77 116.67 117.17 2cql s ASP 17 Ca 0.06 -0.46 0.05 0.00 0.71 0.00 0.00 52.55 52.91 2cql s ASP 17 Cb -0.09 -1.15 -0.01 0.00 1.01 0.00 0.00 42.92 42.69 2cql s ASP 17 CO 0.02 0.02 -0.23 -0.63 0.21 0.00 0.00 175.17 174.55 2cql s ILE 18 N 1.00 2.18 -0.18 0.77 1.09 -1.26 0.28 121.20 125.08 2cql s ILE 18 Ca -0.06 -1.00 -0.05 0.00 -1.10 0.00 0.00 60.65 58.45 2cql s ILE 18 Cb -0.15 -1.82 -0.03 0.00 -1.06 0.00 0.00 42.46 39.40 2cql s ILE 18 CO -0.02 0.56 -0.00 -0.89 -0.10 0.00 0.00 174.94 174.48 2cql s THR 19 N 0.08 4.04 -0.26 2.92 2.01 0.13 -4.95 115.64 119.61 2cql s THR 19 Ca -0.10 -0.29 -0.09 0.00 0.31 0.00 0.00 61.69 61.51 2cql s THR 19 Cb -0.16 -2.81 -0.04 0.00 0.01 0.00 0.00 72.50 69.51 2cql s THR 19 CO 0.06 0.45 0.13 -0.76 -0.69 0.00 0.00 174.62 173.82 2cql s LEU 20 N 0.71 3.78 -0.29 4.42 1.43 -1.26 -0.97 118.68 126.49 2cql s LEU 20 Ca -0.00 -0.08 -0.00 0.00 -1.03 0.00 0.00 54.13 53.02 2cql s LEU 20 Cb -0.14 -2.03 0.09 0.00 0.03 0.00 0.00 46.19 44.14 2cql s LEU 20 CO 0.02 -0.02 0.07 -0.54 0.23 0.00 0.00 176.35 176.11 2cql s LYS 21 N 1.57 0.85 4.13 1.70 1.02 -0.72 -5.02 119.74 123.28 2cql s LYS 21 Ca 0.07 -1.07 0.00 0.00 0.02 0.00 0.00 55.97 54.99 2cql s LYS 21 Cb -0.15 -2.16 0.00 0.00 -0.52 0.00 0.00 37.83 35.00 2cql s LYS 21 CO 0.07 -0.91 0.00 0.41 -0.92 0.00 0.00 175.35 174.00 2cql n GLY 22 N 4.80 0.36 0.07 -3.33 0.00 -1.26 -0.52 105.19 105.32 2cql n GLY 22 Ca -0.03 0.63 0.10 0.00 0.00 0.00 0.00 46.02 46.72 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 1.29 -4.83 1.61 1.74 -1.26 -5.00 116.66 110.21 2cql n ARG 23 Ca 0.00 -2.56 -0.33 0.00 -0.77 0.00 0.00 57.85 54.19 2cql n ARG 23 Cb 0.00 -1.49 -0.15 0.00 -1.02 0.00 0.00 32.46 29.80 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 -2.84 2.73 -0.30 0.55 2.01 0.32 -1.70 115.64 116.40 2cql s THR 24 Ca 0.31 -0.77 -0.09 0.00 0.31 0.00 0.00 61.69 61.45 2cql s THR 24 Cb 0.28 -2.12 -0.01 0.00 0.01 0.00 0.00 72.50 70.65 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 0.45 4.50 -0.19 3.82 1.01 0.51 -1.75 120.40 128.75 2cql s VAL 25 Ca -0.12 -0.42 -0.06 0.00 0.00 0.00 0.00 61.98 61.39 2cql s VAL 25 Cb -0.16 -3.27 -0.03 0.00 0.00 0.00 0.00 36.38 32.91 2cql s VAL 25 CO 0.05 0.10 0.03 -0.63 0.00 0.00 0.00 175.10 174.65 2cql s ILE 26 N 1.60 4.28 -0.10 2.22 1.01 -0.14 -0.21 121.20 129.87 2cql s ILE 26 Ca 0.05 -0.20 0.02 0.00 0.00 0.00 0.00 60.65 60.51 2cql s ILE 26 Cb -0.17 -2.94 -0.02 0.00 0.01 0.00 0.00 42.46 39.35 2cql s ILE 26 CO 0.06 0.43 -0.16 -0.69 0.00 0.00 0.00 174.94 174.58 2cql s VAL 27 N 0.77 2.85 -0.13 2.92 1.01 0.19 0.21 120.40 128.22 2cql s VAL 27 Ca 0.02 -0.75 0.01 0.00 0.00 0.00 0.00 61.98 61.25 2cql s VAL 27 Cb -0.14 -2.15 0.02 0.00 0.00 0.00 0.00 36.38 34.11 2cql s VAL 27 CO 0.02 0.55 -0.14 -0.75 0.00 0.00 0.00 175.10 174.78 2cql s LYS 28 N 0.04 2.16 0.21 2.72 2.20 0.14 -0.70 119.74 126.52 2cql s LYS 28 Ca -0.06 -0.52 0.04 0.00 -0.36 0.00 0.00 55.97 55.07 2cql s LYS 28 Cb -0.15 -1.94 -0.05 0.00 -1.51 0.00 0.00 37.83 34.18 2cql s LYS 28 CO 0.05 -0.17 -0.03 0.20 -0.36 0.00 0.00 175.35 175.04 2cql s GLY 29 N 1.30 1.45 0.00 5.54 0.00 0.06 -1.22 107.32 114.45 2cql s GLY 29 Ca -0.00 -1.71 0.12 0.00 0.00 0.00 0.00 44.72 43.13 2cql s GLY 29 CO -0.07 -1.66 1.15 -1.55 0.00 0.00 0.00 173.10 170.97 2cql n PRO 30 N -0.38 0.49 0.00 2.90 -0.04 -1.09 -1.85 135.00 135.04 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 32.70 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 5.31 0.00 0.54 5.12 0.90 -5.01 116.66 122.64 2cql n ARG 31 Ca 0.09 -0.10 0.00 0.00 -1.93 0.00 0.00 57.85 55.91 2cql n ARG 31 Cb 0.04 -0.63 0.00 0.00 -1.16 0.00 0.00 32.46 30.71 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 0.85 2.39 3.19 -0.13 0.00 -0.77 -4.86 105.19 105.85 2cql n GLY 32 Ca 0.00 -1.17 -0.33 0.00 0.00 0.00 0.00 46.02 44.52 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 -2.00 2.36 -0.03 2.61 2.01 -1.26 -0.77 115.64 118.56 2cql s THR 33 Ca 0.00 -0.85 0.04 0.00 0.31 0.00 0.00 61.69 61.19 2cql s THR 33 Cb 0.00 -1.99 -0.01 0.00 0.01 0.00 0.00 72.50 70.51 2cql s THR 33 CO 0.00 0.52 -0.16 -0.76 -0.69 0.00 0.00 174.62 173.53 2cql s LEU 34 N 1.12 1.94 0.12 4.42 1.43 0.13 -5.00 118.68 122.83 2cql s LEU 34 Ca 0.00 -0.32 0.04 0.00 -1.03 0.00 0.00 54.13 52.82 2cql s LEU 34 Cb -0.14 -0.90 -0.04 0.00 0.03 0.00 0.00 46.19 45.13 2cql s LEU 34 CO -0.07 0.16 -0.10 0.00 0.23 0.00 0.00 176.35 176.57 2cql s ARG 35 N -0.07 0.96 -0.01 1.70 1.70 -1.26 0.54 118.95 122.51 2cql s ARG 35 Ca -0.01 -1.30 -0.01 0.00 -0.47 0.00 0.00 55.73 53.93 2cql s ARG 35 Cb -0.10 -0.60 0.00 0.00 -0.57 0.00 0.00 34.95 33.68 2cql s ARG 35 CO 0.01 0.08 0.03 0.50 -1.08 0.00 0.00 175.30 174.85 2cql s ARG 36 N -3.24 0.11 -0.17 3.89 6.06 0.71 -4.98 118.95 121.32 2cql s ARG 36 Ca 0.11 -0.07 -0.01 0.00 -2.50 0.00 0.00 55.73 53.26 2cql s ARG 36 Cb -0.00 0.04 -0.01 0.00 0.06 0.00 0.00 34.95 35.04 2cql s ARG 36 CO 0.00 -0.02 -0.11 0.34 -2.50 0.00 0.00 175.30 173.02 2cql s ASP 37 N -0.27 3.98 -0.34 -2.12 -1.08 -1.26 -0.36 116.67 115.22 2cql s ASP 37 Ca -0.03 -0.40 0.06 0.00 -0.52 0.00 0.00 52.55 51.66 2cql s ASP 37 Cb -0.02 -1.64 0.46 0.00 -1.46 0.00 0.00 42.92 40.26 2cql s ASP 37 CO -0.00 0.08 1.28 0.49 0.52 0.00 0.00 175.17 177.53 2cql n PHE 38 N 4.13 2.82 0.07 -5.34 3.72 -0.69 -4.80 117.46 117.37 2cql n PHE 38 Ca -0.19 -2.33 -0.04 0.00 -0.05 0.00 0.00 57.45 54.84 2cql n PHE 38 Cb 0.52 -0.45 -0.02 0.00 -0.94 0.00 0.00 39.48 38.59 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 2.18 -0.22 -1.50 4.37 -1.24 -1.95 -3.27 115.58 113.94 2cql h ASN 39 Ca 0.39 0.01 0.46 0.00 0.71 0.00 0.00 56.30 57.87 2cql h ASN 39 Cb 1.44 0.06 -0.09 0.00 0.73 0.00 0.00 38.32 40.46 2cql h ASN 39 CO 0.85 0.17 1.05 0.00 -1.29 0.00 0.00 177.43 178.21 2cql n HIS 40 N -4.55 0.21 -3.74 0.67 1.44 -1.26 -4.05 115.22 103.95 2cql n HIS 40 Ca -0.03 0.22 -0.36 0.00 -2.01 0.00 0.00 57.72 55.53 2cql n HIS 40 Cb 0.10 -0.63 -0.07 0.00 0.12 0.00 0.00 29.99 29.51 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 -4.72 5.39 -1.17 0.61 1.01 -1.23 -5.03 121.20 116.06 2cql s ILE 41 Ca -0.05 0.34 -0.14 0.00 0.00 0.00 0.00 60.65 60.80 2cql s ILE 41 Cb 0.24 -3.49 0.18 0.00 0.01 0.00 0.00 42.46 39.39 2cql s ILE 41 CO 0.73 0.53 1.37 0.20 0.00 0.00 0.00 174.94 177.77 2cql s ASN 42 N -0.41 7.05 0.57 3.58 -0.87 -1.26 -4.94 114.94 118.67 2cql s ASN 42 Ca 0.14 -2.96 0.06 0.00 -1.57 0.00 0.00 52.86 48.53 2cql s ASN 42 Cb -0.12 -2.38 0.06 0.00 -0.02 0.00 0.00 41.25 38.78 2cql s ASN 42 CO 0.03 -0.73 0.49 0.68 -2.57 0.00 0.00 177.10 175.00 2cql s VAL 43 N 1.41 1.61 -0.08 1.60 -7.23 -1.26 -4.88 120.40 111.57 2cql s VAL 43 Ca 0.40 -1.41 0.05 0.00 -1.81 0.00 0.00 61.98 59.22 2cql s VAL 43 Cb -0.04 -2.02 -0.01 0.00 0.56 0.00 0.00 36.38 34.88 2cql s VAL 43 CO -0.02 0.00 -0.24 -1.61 -0.31 0.00 0.00 175.10 172.92 2cql s GLU 44 N -4.38 2.78 0.12 4.82 0.41 -0.53 -5.06 118.70 116.86 2cql s GLU 44 Ca 0.37 -0.89 -0.03 0.00 -0.41 0.00 0.00 54.97 54.01 2cql s GLU 44 Cb -0.03 -2.23 -0.03 0.00 -1.78 0.00 0.00 34.13 30.06 2cql s GLU 44 CO 0.24 0.29 0.10 -0.51 -0.49 0.00 0.00 175.26 174.89 2cql s LEU 45 N 0.06 1.71 0.20 1.80 1.43 -1.26 0.41 118.68 123.02 2cql s LEU 45 Ca -0.10 -1.06 -0.22 0.00 -1.03 0.00 0.00 54.13 51.71 2cql s LEU 45 Cb -0.16 0.52 0.05 0.00 0.03 0.00 0.00 46.19 46.63 2cql s LEU 45 CO 0.06 -0.74 0.66 -0.44 0.23 0.00 0.00 176.35 176.12 2cql s SER 46 N -3.00 -0.44 -0.07 2.29 0.01 -0.19 -4.92 113.70 107.39 2cql s SER 46 Ca 0.18 -0.24 0.02 0.00 1.31 0.00 0.00 55.95 57.22 2cql s SER 46 Cb 0.07 0.64 -0.03 0.00 0.21 0.00 0.00 66.02 66.91 2cql s SER 46 CO -0.02 -1.10 -0.10 -0.22 0.41 0.00 0.00 173.24 172.22 2cql s LEU 47 N -2.81 2.98 -0.04 2.44 2.96 -1.26 -0.61 118.68 122.35 2cql s LEU 47 Ca 0.05 -0.10 -0.01 0.00 -0.22 0.00 0.00 54.13 53.84 2cql s LEU 47 Cb -0.03 -1.64 0.03 0.00 0.50 0.00 0.00 46.19 45.06 2cql s LEU 47 CO -0.05 0.34 0.05 -0.76 -1.32 0.00 0.00 176.35 174.61 2cql s LEU 48 N -0.70 0.40 -0.34 -0.68 1.43 -0.85 -4.88 118.68 113.05 2cql s LEU 48 Ca 0.11 0.06 0.15 0.00 -1.03 0.00 0.00 54.13 53.42 2cql s LEU 48 Cb -0.11 -0.13 0.46 0.00 0.03 0.00 0.00 46.19 46.43 2cql s LEU 48 CO 0.01 -0.22 1.02 0.61 0.23 0.00 0.00 176.35 178.00 2cql n GLY 49 N 5.01 2.84 0.18 -3.19 0.00 -1.26 -1.21 105.19 107.55 2cql n GLY 49 Ca -0.10 -1.68 -0.04 0.00 0.00 0.00 0.00 46.02 44.21 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 2.82 0.12 0.00 1.61 1.63 -1.96 -3.39 116.57 117.39 2cql h LYS 50 Ca 0.01 -0.01 0.00 0.00 -0.85 0.00 0.00 60.65 59.80 2cql h LYS 50 Cb 1.15 -0.03 0.00 0.00 -0.60 0.00 0.00 32.23 32.75 2cql h LYS 50 CO 0.56 0.08 -0.62 1.17 -3.45 0.00 0.00 179.45 177.18 2cql n LYS 51 N -5.20 0.00 -4.34 1.90 3.00 -1.26 -5.12 118.16 107.14 2cql n LYS 51 Ca 0.04 0.00 -0.17 0.00 -0.00 0.00 0.00 58.31 58.17 2cql n LYS 51 Cb 0.23 -0.56 -0.10 0.00 0.00 0.00 0.00 35.03 34.60 2cql n LYS 51 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.40 177.55 2cql s LYS 52 N -1.81 1.40 -0.38 1.64 -0.14 -1.26 -5.08 119.74 114.11 2cql s LYS 52 Ca 0.00 -1.74 -0.27 0.00 -1.36 0.00 0.00 55.97 52.60 2cql s LYS 52 Cb 0.00 -0.52 -0.05 0.00 -1.68 0.00 0.00 37.83 35.58 2cql s LYS 52 CO 0.00 -0.18 2.19 0.15 -0.76 0.00 0.00 175.35 176.75 2cql s LYS 53 N -3.93 2.73 0.05 1.68 1.02 -1.26 -4.29 119.74 115.74 2cql s LYS 53 Ca 0.33 1.56 0.07 0.00 0.02 0.00 0.00 55.97 57.95 2cql s LYS 53 Cb 0.07 -4.43 -0.03 0.00 -0.52 0.00 0.00 37.83 32.93 2cql s LYS 53 CO 0.11 -2.57 -0.20 1.03 -0.92 0.00 0.00 175.35 172.80 2cql s ARG 54 N 7.03 1.32 -0.14 1.68 0.52 -0.35 -2.46 118.95 126.54 2cql s ARG 54 Ca 0.93 -0.96 -0.00 0.00 -0.52 0.00 0.00 55.73 55.17 2cql s ARG 54 Cb -0.23 -1.45 -0.01 0.00 0.52 0.00 0.00 34.95 33.77 2cql s ARG 54 CO 0.30 0.36 -0.12 -1.17 0.02 0.00 0.00 175.30 174.69 2cql s LEU 55 N -1.29 2.72 -0.29 2.53 2.96 -0.82 -2.01 118.68 122.49 2cql s LEU 55 Ca 0.07 -0.34 -0.15 0.00 -0.22 0.00 0.00 54.13 53.49 2cql s LEU 55 Cb -0.09 -1.62 -0.03 0.00 0.50 0.00 0.00 46.19 44.95 2cql s LEU 55 CO 0.02 0.15 0.37 -0.60 -1.32 0.00 0.00 176.35 174.97 2cql s ARG 56 N 0.46 3.92 -0.26 1.98 3.52 0.22 -0.27 118.95 128.52 2cql s ARG 56 Ca -0.09 -0.06 -0.07 0.00 -0.13 0.00 0.00 55.73 55.38 2cql s ARG 56 Cb -0.16 -3.69 -0.02 0.00 -1.56 0.00 0.00 34.95 29.53 2cql s ARG 56 CO 0.05 -0.33 0.07 0.08 -0.81 0.00 0.00 175.30 174.36 2cql s VAL 57 N 2.07 4.24 -0.20 7.11 1.01 0.78 -1.02 120.40 134.39 2cql s VAL 57 Ca 0.14 -0.29 -0.02 0.00 0.00 0.00 0.00 61.98 61.82 2cql s VAL 57 Cb -0.16 -3.03 0.00 0.00 0.00 0.00 0.00 36.38 33.19 2cql s VAL 57 CO 0.10 0.28 -0.11 -0.62 0.00 0.00 0.00 175.10 174.75 2cql s ASP 58 N 1.59 3.83 0.40 3.32 -1.08 0.17 -0.38 116.67 124.51 2cql s ASP 58 Ca 0.06 -0.48 0.01 0.00 -0.52 0.00 0.00 52.55 51.62 2cql s ASP 58 Cb -0.16 -1.63 -0.01 0.00 -1.46 0.00 0.00 42.92 39.66 2cql s ASP 58 CO 0.03 0.00 0.60 -1.59 0.52 0.00 0.00 175.17 174.74 2cql s LYS 59 N 1.30 3.20 0.99 4.34 0.00 -1.26 -1.45 119.74 126.86 2cql s LYS 59 Ca 0.04 -0.53 -0.19 0.00 0.00 0.00 0.00 55.97 55.29 2cql s LYS 59 Cb -0.14 -2.63 0.01 0.00 0.00 0.00 0.00 37.83 35.06 2cql s LYS 59 CO -0.06 -0.09 -0.45 0.91 0.00 0.00 0.00 175.35 175.66 2cql n TRP 60 N -1.92 -1.57 -3.27 1.78 7.02 -1.26 -4.82 117.44 113.41 2cql n TRP 60 Ca -0.01 0.34 -0.25 0.00 -1.02 0.00 0.00 57.50 56.57 2cql n TRP 60 Cb 0.57 -1.44 -0.07 0.00 -2.42 0.00 0.00 31.31 27.95 2cql n TRP 60 CO 0.00 0.00 0.00 0.91 -2.02 0.00 0.00 177.69 176.58 2cql n TRP 61 N -3.96 1.63 0.00 -5.99 8.01 -1.26 -4.81 117.44 111.05 2cql n TRP 61 Ca 0.01 -3.85 0.00 0.00 -1.31 0.00 0.00 57.50 52.34 2cql n TRP 61 Cb 0.54 -0.45 0.00 0.00 -2.01 0.00 0.00 31.31 29.39 2cql n TRP 61 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.69 177.09 2cql n GLY 62 N 0.99 2.89 1.49 6.99 0.00 -1.26 -4.49 105.19 111.79 2cql n GLY 62 Ca 0.26 0.02 -0.13 0.00 0.00 0.00 0.00 46.02 46.17 2cql n GLY 62 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2cql n ASN 63 N 0.00 -2.86 0.00 1.61 4.13 -1.26 -4.80 115.26 112.08 2cql n ASN 63 Ca 0.00 -0.38 0.01 0.00 1.68 0.00 0.00 54.58 55.89 2cql n ASN 63 Cb 0.00 -0.45 0.06 0.00 -1.54 0.00 0.00 39.78 37.84 2cql n ASN 63 CO 0.00 0.00 0.00 0.54 0.28 0.00 0.00 177.26 178.08 2cql n ARG 64 N -3.35 0.86 -0.27 3.52 1.74 -1.26 -3.66 116.66 114.24 2cql n ARG 64 Ca 0.06 0.00 -0.06 0.00 -0.77 0.00 0.00 57.85 57.08 2cql n ARG 64 Cb 0.26 -1.03 0.05 0.00 -1.02 0.00 0.00 32.46 30.72 2cql n ARG 64 CO 0.00 0.00 0.00 -0.22 -1.52 0.00 0.00 177.63 175.89 2cql h LYS 65 N 0.00 1.13 -0.33 5.56 1.63 -1.99 -2.29 116.57 120.28 2cql h LYS 65 Ca 0.00 -0.22 0.09 0.00 -0.85 0.00 0.00 60.65 59.67 2cql h LYS 65 Cb 0.00 -0.17 -0.01 0.00 -0.60 0.00 0.00 32.23 31.44 2cql h LYS 65 CO 0.00 0.94 0.24 1.05 -3.45 0.00 0.00 179.45 178.23 2cql h GLU 66 N 1.08 0.00 0.01 1.90 9.09 -1.87 -1.88 114.58 122.91 2cql h GLU 66 Ca 0.24 0.00 -0.00 0.00 0.05 0.00 0.00 59.36 59.65 2cql h GLU 66 Cb 0.26 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.36 2cql h GLU 66 CO -0.01 0.00 -0.00 1.25 0.05 0.00 0.00 179.01 180.29 2cql h LEU 67 N 0.00 -0.01 -0.78 3.06 7.12 -1.68 0.07 115.31 123.10 2cql h LEU 67 Ca 0.15 -0.03 -0.07 0.00 0.13 0.00 0.00 57.88 58.07 2cql h LEU 67 Cb 0.63 0.00 -0.03 0.00 -0.53 0.00 0.00 40.66 40.73 2cql h LEU 67 CO -0.00 0.03 0.18 0.00 -0.13 0.00 0.00 178.44 178.51 2cql h ALA 68 N 0.95 1.00 -0.66 1.25 0.00 -1.42 -2.45 119.26 117.93 2cql h ALA 68 Ca -0.00 -0.24 -0.06 0.00 0.00 0.00 0.00 54.91 54.61 2cql h ALA 68 Cb 0.04 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.53 2cql h ALA 68 CO 0.00 0.65 0.17 1.15 0.00 0.00 0.00 179.25 181.23 2cql h THR 69 N 1.05 1.25 -0.07 0.00 2.02 -1.19 -1.70 112.91 114.26 2cql h THR 69 Ca 0.22 -0.91 -0.01 0.00 0.77 0.00 0.00 66.41 66.49 2cql h THR 69 Cb 0.35 0.56 -0.00 0.00 -1.74 0.00 0.00 68.15 67.32 2cql h THR 69 CO -0.00 0.35 0.02 0.58 0.37 0.00 0.00 175.52 176.84 2cql h VAL 70 N 0.99 1.17 -0.20 3.16 2.07 -0.72 0.18 116.25 122.90 2cql h VAL 70 Ca 0.21 -0.51 -0.02 0.00 0.82 0.00 0.00 66.70 67.20 2cql h VAL 70 Cb 0.33 1.38 -0.01 0.00 -1.52 0.00 0.00 31.29 31.46 2cql h VAL 70 CO -0.00 0.14 0.02 0.03 0.02 0.00 0.00 177.57 177.78 2cql h ARG 71 N -0.07 0.28 0.00 1.57 3.08 -1.33 0.29 114.38 118.19 2cql h ARG 71 Ca 0.02 -0.04 -0.00 0.00 0.07 0.00 0.00 59.98 60.03 2cql h ARG 71 Cb 0.21 -0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.21 2cql h ARG 71 CO -0.00 0.30 -0.00 1.15 -1.07 0.00 0.00 179.97 180.34 2cql h THR 72 N 0.28 1.64 -0.14 2.04 2.02 -1.04 -1.65 112.91 116.06 2cql h THR 72 Ca 0.07 -1.88 -0.02 0.00 0.77 0.00 0.00 66.41 65.35 2cql h THR 72 Cb 0.17 2.92 -0.01 0.00 -1.74 0.00 0.00 68.15 69.49 2cql h THR 72 CO 0.00 0.49 0.02 0.40 0.37 0.00 0.00 175.52 176.80 2cql h ILE 73 N -0.80 1.22 -0.61 3.11 2.04 -0.48 0.37 117.51 122.36 2cql h ILE 73 Ca -0.00 -0.70 -0.04 0.00 1.00 0.00 0.00 64.86 65.12 2cql h ILE 73 Cb 0.80 1.42 -0.03 0.00 -0.74 0.00 0.00 36.82 38.28 2cql h ILE 73 CO 0.00 0.21 0.24 0.00 0.00 0.00 0.00 178.15 178.60 2cql h SER 75 N 0.85 0.84 -0.15 0.00 0.87 -1.22 -1.14 113.55 113.60 2cql h SER 75 Ca 0.20 -0.26 -0.02 0.00 -1.23 0.00 0.00 61.79 60.48 2cql h SER 75 Cb 0.20 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 61.93 2cql h SER 75 CO -0.02 0.98 0.03 0.45 -0.53 0.00 0.00 176.83 177.74 2cql h HIS 76 N 0.76 0.25 -0.13 2.24 -0.00 -0.64 0.12 115.15 117.76 2cql h HIS 76 Ca 0.12 -0.03 -0.01 0.00 -0.00 0.00 0.00 60.37 60.45 2cql h HIS 76 Cb 0.62 -0.07 -0.01 0.00 -0.00 0.00 0.00 27.41 27.96 2cql h HIS 76 CO 0.04 0.40 0.05 0.28 -0.00 0.00 0.00 177.93 178.69 2cql h VAL 77 N 0.03 1.17 -0.79 2.45 2.07 -1.20 -0.63 116.25 119.35 2cql h VAL 77 Ca 0.05 -0.51 -0.04 0.00 0.82 0.00 0.00 66.70 67.02 2cql h VAL 77 Cb 0.28 1.26 -0.04 0.00 -1.52 0.00 0.00 31.29 31.27 2cql h VAL 77 CO 0.00 0.15 0.35 1.56 0.02 0.00 0.00 177.57 179.66 2cql h GLN 78 N 0.05 1.16 -0.46 1.57 1.08 -1.19 -2.30 115.11 115.01 2cql h GLN 78 Ca 0.04 -0.19 -0.08 0.00 -1.45 0.00 0.00 58.65 56.97 2cql h GLN 78 Cb 0.20 -0.20 -0.02 0.00 -0.05 0.00 0.00 27.48 27.41 2cql h GLN 78 CO -0.00 0.92 -0.05 -0.97 -0.95 0.00 0.00 178.83 177.78 2cql h ASN 79 N 1.13 0.76 -0.10 1.46 -1.24 -0.61 -2.45 115.58 114.54 2cql h ASN 79 Ca 0.27 -0.20 -0.01 0.00 0.71 0.00 0.00 56.30 57.07 2cql h ASN 79 Cb 0.16 -0.20 -0.00 0.00 0.73 0.00 0.00 38.32 39.01 2cql h ASN 79 CO -0.03 0.86 0.04 0.24 -1.29 0.00 0.00 177.43 177.26 2cql h MET 80 N 0.73 0.15 0.10 6.67 2.86 -0.72 0.02 114.93 124.73 2cql h MET 80 Ca 0.13 -0.03 0.01 0.00 -2.06 0.00 0.00 59.70 57.76 2cql h MET 80 Cb 0.51 -0.03 -0.02 0.00 0.06 0.00 0.00 31.60 32.13 2cql h MET 80 CO 0.03 0.25 -0.13 0.82 1.06 0.00 0.00 176.91 178.94 2cql h ILE 81 N 0.02 0.71 -0.83 -1.22 2.04 -1.33 0.99 117.51 117.89 2cql h ILE 81 Ca 0.03 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.92 2cql h ILE 81 Cb 0.15 0.71 -0.05 0.00 -0.74 0.00 0.00 36.82 36.89 2cql h ILE 81 CO -0.00 0.00 0.54 0.11 0.00 0.00 0.00 178.15 178.80 2cql h LYS 82 N -0.26 1.04 -0.46 2.37 6.56 -1.40 0.20 116.57 124.62 2cql h LYS 82 Ca 0.01 -0.06 -0.09 0.00 -1.06 0.00 0.00 60.65 59.46 2cql h LYS 82 Cb 0.27 -0.24 -0.02 0.00 -0.57 0.00 0.00 32.23 31.67 2cql h LYS 82 CO -0.06 0.69 -0.06 0.78 -2.06 0.00 0.00 179.45 178.74 2cql h GLY 83 N 1.08 0.87 1.19 3.86 0.00 -0.60 1.86 103.07 111.31 2cql h GLY 83 Ca 0.32 -0.62 0.00 0.00 0.00 0.00 0.00 47.33 47.03 2cql h GLY 83 CO -0.10 0.57 -0.19 3.33 0.00 0.00 0.00 176.54 180.16 2cql n VAL 84 N -4.18 0.00 0.12 4.60 0.24 0.31 -0.74 118.33 118.67 2cql n VAL 84 Ca 0.02 -0.03 0.02 0.00 -2.04 0.00 0.00 64.34 62.31 2cql n VAL 84 Cb 0.34 -0.09 -0.03 0.00 -1.47 0.00 0.00 33.84 32.59 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 -1.23 0.00 -0.03 3.34 -2.24 0.66 -0.07 114.28 114.71 2cql n THR 85 Ca 0.10 -0.29 -0.05 0.00 -2.27 0.00 0.00 64.05 61.54 2cql n THR 85 Cb 0.31 0.78 -0.03 0.00 -2.10 0.00 0.00 70.33 69.29 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 -1.30 2.47 0.00 3.22 4.77 0.63 -4.91 117.00 121.88 2cql n LEU 86 Ca 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 56.01 55.97 2cql n LEU 86 Cb 0.08 -0.20 0.00 0.00 -2.33 0.00 0.00 43.42 40.97 2cql n LEU 86 CO 0.08 0.50 0.00 0.61 -1.33 0.00 0.00 177.39 177.26 2cql n GLY 87 N 3.09 0.97 3.99 -0.72 0.00 0.08 -5.02 105.19 107.58 2cql n GLY 87 Ca -0.11 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.70 2cql n GLY 87 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2cql s SER 88 N -1.16 4.97 0.00 1.61 0.15 -0.53 -5.03 113.70 113.71 2cql s SER 88 Ca 0.00 -0.96 0.00 0.00 0.70 0.00 0.00 55.95 55.69 2cql s SER 88 Cb 0.00 0.28 0.00 0.00 -1.71 0.00 0.00 66.02 64.59 2cql s SER 88 CO 0.00 -1.22 0.00 0.61 1.20 0.00 0.00 173.24 173.83 2cql n GLY 89 N -2.05 0.56 3.77 9.45 0.00 -1.26 -4.74 105.19 110.92 2cql n GLY 89 Ca 0.09 0.03 -0.32 0.00 0.00 0.00 0.00 46.02 45.82 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 0.33 2.64 0.04 1.61 0.04 -1.26 -5.00 135.00 133.40 2cql s PRO 90 Ca 0.00 1.33 -0.30 0.00 0.04 0.00 0.00 61.00 62.07 2cql s PRO 90 Cb 0.00 -1.93 -0.04 0.00 0.04 0.00 0.00 34.50 32.57 2cql s PRO 90 CO 0.00 -1.37 0.98 -1.54 0.04 0.00 0.00 177.00 175.12 2cql s SER 91 N -2.82 7.40 -0.70 6.66 1.04 -1.26 -4.99 113.70 119.04 2cql s SER 91 Ca 0.65 1.72 -0.26 0.00 0.48 0.00 0.00 55.95 58.54 2cql s SER 91 Cb -0.20 -2.58 0.04 0.00 0.10 0.00 0.00 66.02 63.39 2cql s SER 91 CO 0.46 -0.20 1.16 -0.44 0.98 0.00 0.00 173.24 175.20 2cql s SER 92 N 0.68 6.19 0.00 7.02 0.01 -1.26 -5.32 113.70 121.01 2cql s SER 92 Ca 0.51 -0.58 0.00 0.00 1.31 0.00 0.00 55.95 57.18 2cql s SER 92 Cb -0.22 -2.51 0.00 0.00 0.21 0.00 0.00 66.02 63.50 2cql s SER 92 CO 0.29 -1.68 0.00 0.61 0.41 0.00 0.00 173.24 172.87