#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 0.39 -0.20 1.61 0.01 -1.26 -5.14 113.70 109.11 2cql s SER -5 Ca 0.00 -0.05 -0.09 0.00 1.31 0.00 0.00 55.95 57.12 2cql s SER -5 Cb 0.00 -0.10 -0.04 0.00 0.21 0.00 0.00 66.02 66.09 2cql s SER -5 CO 0.00 -0.00 0.10 -0.44 0.41 0.00 0.00 173.24 173.31 2cql s SER -4 N 0.25 5.85 -0.23 2.44 0.01 -1.26 -4.62 113.70 116.15 2cql s SER -4 Ca -0.02 0.11 -0.01 0.00 1.31 0.00 0.00 55.95 57.34 2cql s SER -4 Cb -0.05 -2.02 -0.01 0.00 0.21 0.00 0.00 66.02 64.15 2cql s SER -4 CO -0.01 0.14 0.20 0.61 0.41 0.00 0.00 173.24 174.60 2cql n GLY -3 N 3.76 -0.08 3.66 3.44 0.00 -1.26 -5.09 105.19 109.62 2cql n GLY -3 Ca -0.16 -0.04 -0.27 0.00 0.00 0.00 0.00 46.02 45.55 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 -2.67 4.07 0.17 1.61 0.01 -1.26 -5.15 113.70 110.48 2cql s SER -2 Ca 0.06 -1.26 0.06 0.00 1.31 0.00 0.00 55.95 56.11 2cql s SER -2 Cb -0.01 -0.43 -0.04 0.00 0.21 0.00 0.00 66.02 65.76 2cql s SER -2 CO 0.19 -0.48 0.10 -0.94 0.41 0.00 0.00 173.24 172.52 2cql s SER -1 N -3.78 5.33 0.00 2.44 1.04 -1.26 -5.06 113.70 112.41 2cql s SER -1 Ca 0.37 -0.20 0.00 0.00 0.48 0.00 0.00 55.95 56.60 2cql s SER -1 Cb 0.08 -1.33 0.00 0.00 0.10 0.00 0.00 66.02 64.86 2cql s SER -1 CO 0.20 0.07 0.00 0.61 0.98 0.00 0.00 173.24 175.10 2cql n GLY 0 N -0.31 -1.98 3.58 7.32 0.00 -1.26 -5.07 105.19 107.46 2cql n GLY 0 Ca -0.09 0.93 -0.34 0.00 0.00 0.00 0.00 46.02 46.53 2cql n GLY 0 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 2cql n MET 1 N 0.00 2.20 -3.54 1.61 1.56 -1.26 -4.93 117.12 112.76 2cql n MET 1 Ca 0.00 -2.77 -0.37 0.00 -0.27 0.00 0.00 57.70 54.29 2cql n MET 1 Cb 0.00 -3.65 -0.08 0.00 2.15 0.00 0.00 33.22 31.64 2cql n MET 1 CO 0.00 0.00 0.00 -1.59 -0.73 0.00 0.00 175.97 173.65 2cql s LYS 2 N 5.63 4.14 -0.05 2.12 -2.85 -1.26 -5.00 119.74 122.47 2cql s LYS 2 Ca 0.63 -0.03 -0.19 0.00 -1.00 0.00 0.00 55.97 55.38 2cql s LYS 2 Cb 0.01 -3.52 -0.13 0.00 -2.06 0.00 0.00 37.83 32.13 2cql s LYS 2 CO 0.12 0.06 0.77 1.79 0.10 0.00 0.00 175.35 178.18 2cql h THR 3 N 4.96 0.59 -1.88 3.79 1.35 -1.91 -3.46 112.91 116.35 2cql h THR 3 Ca -0.38 -0.98 -0.52 0.00 -0.55 0.00 0.00 66.41 63.98 2cql h THR 3 Cb 1.16 0.98 0.22 0.00 -1.73 0.00 0.00 68.15 68.79 2cql h THR 3 CO 0.70 0.15 -1.67 2.30 -0.25 0.00 0.00 175.52 176.75 2cql n ILE 4 N -4.98 0.00 -3.82 6.82 -5.35 -1.26 -4.83 119.36 105.94 2cql n ILE 4 Ca -0.07 -0.47 -0.08 0.00 -0.27 0.00 0.00 62.75 61.86 2cql n ILE 4 Cb 0.24 0.00 0.02 0.00 -1.74 0.00 0.00 39.64 38.17 2cql n ILE 4 CO 0.00 0.00 0.00 -1.48 -1.76 0.00 0.00 176.55 173.31 2cql s LEU 5 N 7.17 0.01 -0.00 7.28 -0.00 -1.26 -4.99 118.68 126.90 2cql s LEU 5 Ca 0.39 -1.08 -0.05 0.00 -0.00 0.00 0.00 54.13 53.39 2cql s LEU 5 Cb -0.20 2.72 -0.04 0.00 -0.00 0.00 0.00 46.19 48.66 2cql s LEU 5 CO 0.76 -1.58 0.23 -0.55 -0.00 0.00 0.00 176.35 175.21 2cql s SER 6 N -3.14 6.44 -0.07 1.48 0.15 -1.26 -5.10 113.70 112.20 2cql s SER 6 Ca 0.17 0.47 0.05 0.00 0.70 0.00 0.00 55.95 57.34 2cql s SER 6 Cb -0.05 -2.05 -0.01 0.00 -1.71 0.00 0.00 66.02 62.20 2cql s SER 6 CO 0.10 0.26 -0.24 0.54 1.20 0.00 0.00 173.24 175.11 2cql s ASN 7 N -1.77 2.95 0.20 5.45 4.22 -1.26 -4.22 114.94 120.50 2cql s ASN 7 Ca 0.27 -0.50 0.01 0.00 -2.14 0.00 0.00 52.86 50.50 2cql s ASN 7 Cb -0.13 -0.96 -0.04 0.00 1.28 0.00 0.00 41.25 41.41 2cql s ASN 7 CO 0.17 0.21 0.37 -1.10 -2.04 0.00 0.00 177.10 174.70 2cql s GLN 8 N 0.00 3.48 0.01 3.55 -0.21 -0.49 -4.98 119.66 121.03 2cql s GLN 8 Ca -0.08 -0.47 0.03 0.00 0.02 0.00 0.00 55.36 54.86 2cql s GLN 8 Cb -0.15 -2.87 -0.01 0.00 1.00 0.00 0.00 33.01 30.98 2cql s GLN 8 CO 0.05 0.42 -0.10 0.95 -2.12 0.00 0.00 175.29 174.49 2cql s THR 9 N -1.88 0.79 0.08 -0.19 -4.23 -1.26 -0.80 115.64 108.15 2cql s THR 9 Ca 0.37 -0.62 0.09 0.00 -1.18 0.00 0.00 61.69 60.35 2cql s THR 9 Cb -0.11 -0.70 -0.04 0.00 1.34 0.00 0.00 72.50 73.00 2cql s THR 9 CO 0.29 0.08 -0.21 -0.69 -0.54 0.00 0.00 174.62 173.55 2cql s VAL 10 N -0.50 2.58 -0.01 2.29 1.01 0.83 -4.98 120.40 121.62 2cql s VAL 10 Ca 0.01 -1.45 0.02 0.00 0.00 0.00 0.00 61.98 60.57 2cql s VAL 10 Cb -0.05 -2.12 -0.03 0.00 0.00 0.00 0.00 36.38 34.18 2cql s VAL 10 CO 0.00 0.22 -0.05 -0.62 0.00 0.00 0.00 175.10 174.65 2cql s ASP 11 N -1.76 4.77 -0.02 3.32 2.15 -1.26 -1.89 116.67 121.98 2cql s ASP 11 Ca 0.15 -0.09 0.04 0.00 0.43 0.00 0.00 52.55 53.08 2cql s ASP 11 Cb -0.10 -1.16 -0.01 0.00 -0.30 0.00 0.00 42.92 41.35 2cql s ASP 11 CO 0.06 0.29 -0.14 -0.63 -0.17 0.00 0.00 175.17 174.59 2cql s ILE 12 N -1.00 1.11 0.18 4.11 1.01 -1.17 -4.98 121.20 120.46 2cql s ILE 12 Ca 0.17 -0.58 -0.03 0.00 0.00 0.00 0.00 60.65 60.21 2cql s ILE 12 Cb -0.11 -0.94 0.04 0.00 0.01 0.00 0.00 42.46 41.46 2cql s ILE 12 CO 0.08 0.32 0.16 -0.81 0.00 0.00 0.00 174.94 174.68 2cql n PRO 13 N 2.89 -1.32 -0.07 2.79 -0.04 -1.26 -4.63 135.00 133.36 2cql n PRO 13 Ca -0.15 -0.25 -0.04 0.00 -0.04 0.00 0.00 63.50 63.02 2cql n PRO 13 Cb 0.55 -0.23 -0.15 0.00 -0.04 0.00 0.00 33.50 33.63 2cql n PRO 13 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 2cql n GLU 14 N -1.98 0.92 0.00 0.54 2.13 -1.26 -4.25 120.64 116.74 2cql n GLU 14 Ca 0.02 -0.05 0.10 0.00 0.66 0.00 0.00 57.16 57.89 2cql n GLU 14 Cb 0.08 -1.46 0.61 0.00 0.27 0.00 0.00 31.44 30.94 2cql n GLU 14 CO 0.00 0.00 0.00 0.27 -0.41 0.00 0.00 177.13 176.99 2cql n ASN 15 N -2.54 0.00 -4.19 4.31 6.94 -1.26 -4.71 115.26 113.81 2cql n ASN 15 Ca -0.22 -0.92 -0.25 0.00 -0.02 0.00 0.00 54.58 53.17 2cql n ASN 15 Cb 0.93 0.00 -0.15 0.00 -2.36 0.00 0.00 39.78 38.20 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 1.46 -0.13 3.53 1.01 -1.26 -4.45 120.40 118.55 2cql s VAL 16 Ca 0.31 -0.89 0.02 0.00 0.00 0.00 0.00 61.98 61.42 2cql s VAL 16 Cb 0.14 -1.23 0.00 0.00 0.00 0.00 0.00 36.38 35.29 2cql s VAL 16 CO 0.24 0.33 -0.20 -1.81 0.00 0.00 0.00 175.10 173.65 2cql s ASP 17 N -0.66 3.30 -0.04 3.32 1.11 -0.55 -4.79 116.67 118.36 2cql s ASP 17 Ca 0.07 -0.54 0.06 0.00 0.18 0.00 0.00 52.55 52.31 2cql s ASP 17 Cb -0.07 -1.48 -0.01 0.00 1.07 0.00 0.00 42.92 42.43 2cql s ASP 17 CO 0.00 0.11 -0.21 -0.63 1.18 0.00 0.00 175.17 175.62 2cql s ILE 18 N 0.66 1.71 -0.17 0.77 1.09 -1.26 0.47 121.20 124.47 2cql s ILE 18 Ca -0.10 -0.90 0.01 0.00 -1.10 0.00 0.00 60.65 58.56 2cql s ILE 18 Cb -0.16 -1.44 0.01 0.00 -1.06 0.00 0.00 42.46 39.81 2cql s ILE 18 CO 0.02 0.48 -0.18 -0.89 -0.10 0.00 0.00 174.94 174.27 2cql s THR 19 N -0.25 2.28 -0.28 2.92 2.01 0.43 -4.98 115.64 117.78 2cql s THR 19 Ca 0.01 -0.88 -0.11 0.00 0.31 0.00 0.00 61.69 61.02 2cql s THR 19 Cb -0.11 -1.95 -0.05 0.00 0.01 0.00 0.00 72.50 70.40 2cql s THR 19 CO 0.01 0.53 0.20 -0.76 -0.69 0.00 0.00 174.62 173.91 2cql s LEU 20 N 1.07 4.02 -0.32 4.42 1.43 -1.26 -1.10 118.68 126.93 2cql s LEU 20 Ca -0.01 0.00 0.01 0.00 -1.03 0.00 0.00 54.13 53.10 2cql s LEU 20 Cb -0.14 -2.13 0.10 0.00 0.03 0.00 0.00 46.19 44.05 2cql s LEU 20 CO -0.06 -0.05 0.09 -0.54 0.23 0.00 0.00 176.35 176.01 2cql s LYS 21 N 1.77 0.94 5.67 1.70 1.02 -0.57 -5.02 119.74 125.25 2cql s LYS 21 Ca 0.07 -1.33 0.00 0.00 0.02 0.00 0.00 55.97 54.74 2cql s LYS 21 Cb -0.16 -2.33 0.00 0.00 -0.52 0.00 0.00 37.83 34.82 2cql s LYS 21 CO 0.11 -0.98 0.00 0.41 -0.92 0.00 0.00 175.35 173.97 2cql n GLY 22 N 4.63 1.24 0.84 -3.33 0.00 -1.26 -1.18 105.19 106.13 2cql n GLY 22 Ca 0.00 0.33 0.09 0.00 0.00 0.00 0.00 46.02 46.44 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 2.81 -4.78 1.61 5.12 -1.26 -4.96 116.66 115.21 2cql n ARG 23 Ca 0.00 -2.83 -0.33 0.00 -1.93 0.00 0.00 57.85 52.76 2cql n ARG 23 Cb 0.00 -1.83 -0.16 0.00 -1.16 0.00 0.00 32.46 29.31 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 -2.84 2.20 -0.28 0.55 2.01 -0.32 -0.25 115.64 116.70 2cql s THR 24 Ca 0.42 -0.94 -0.08 0.00 0.31 0.00 0.00 61.69 61.39 2cql s THR 24 Cb 0.34 -1.88 -0.01 0.00 0.01 0.00 0.00 72.50 70.95 2cql s THR 24 CO 0.08 0.55 0.11 -0.69 -0.69 0.00 0.00 174.62 173.98 2cql s VAL 25 N 0.69 4.45 -0.15 3.82 1.01 0.14 -1.51 120.40 128.85 2cql s VAL 25 Ca -0.10 -0.34 -0.05 0.00 0.00 0.00 0.00 61.98 61.50 2cql s VAL 25 Cb -0.16 -3.20 -0.03 0.00 0.00 0.00 0.00 36.38 32.99 2cql s VAL 25 CO 0.01 0.18 0.02 -0.63 0.00 0.00 0.00 175.10 174.68 2cql s ILE 26 N 1.61 4.42 -0.08 2.22 1.01 -0.26 -0.07 121.20 130.05 2cql s ILE 26 Ca 0.05 -0.18 0.04 0.00 0.00 0.00 0.00 60.65 60.56 2cql s ILE 26 Cb -0.16 -2.95 0.00 0.00 0.01 0.00 0.00 42.46 39.36 2cql s ILE 26 CO 0.05 0.50 -0.19 -0.69 0.00 0.00 0.00 174.94 174.61 2cql s VAL 27 N 0.10 1.66 -0.10 2.92 1.01 0.21 -0.43 120.40 125.77 2cql s VAL 27 Ca 0.03 -0.80 0.03 0.00 0.00 0.00 0.00 61.98 61.24 2cql s VAL 27 Cb -0.13 -1.45 0.01 0.00 0.00 0.00 0.00 36.38 34.81 2cql s VAL 27 CO 0.02 0.47 -0.20 -0.75 0.00 0.00 0.00 175.10 174.63 2cql s LYS 28 N 0.36 2.68 0.18 2.72 2.20 0.18 -0.40 119.74 127.65 2cql s LYS 28 Ca -0.14 -0.75 0.02 0.00 -0.36 0.00 0.00 55.97 54.75 2cql s LYS 28 Cb -0.16 -2.08 -0.05 0.00 -1.51 0.00 0.00 37.83 34.03 2cql s LYS 28 CO 0.06 0.10 -0.01 0.20 -0.36 0.00 0.00 175.35 175.34 2cql s GLY 29 N 0.53 1.27 0.00 5.54 0.00 0.56 -1.48 107.32 113.74 2cql s GLY 29 Ca -0.15 -1.62 0.12 0.00 0.00 0.00 0.00 44.72 43.07 2cql s GLY 29 CO 0.05 -1.56 1.13 -1.55 0.00 0.00 0.00 173.10 171.17 2cql n PRO 30 N -0.27 0.49 0.00 2.90 -0.04 -1.04 -1.81 135.00 135.23 2cql n PRO 30 Ca -0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.39 2cql n PRO 30 Cb 0.63 -1.37 -0.00 0.00 -0.04 0.00 0.00 33.50 32.72 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 -0.87 3.78 0.00 0.54 5.12 0.15 -5.00 116.66 120.37 2cql n ARG 31 Ca 0.09 -0.20 0.00 0.00 -1.93 0.00 0.00 57.85 55.81 2cql n ARG 31 Cb 0.04 -0.70 0.00 0.00 -1.16 0.00 0.00 32.46 30.64 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 0.60 0.67 3.11 -0.13 0.00 -0.75 -4.86 105.19 103.83 2cql n GLY 32 Ca 0.00 -1.34 -0.31 0.00 0.00 0.00 0.00 46.02 44.37 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 -1.90 1.79 -0.02 2.61 2.01 -1.26 -0.33 115.64 118.54 2cql s THR 33 Ca 0.00 -0.81 0.04 0.00 0.31 0.00 0.00 61.69 61.23 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 0.50 -0.13 -0.76 -0.69 0.00 0.00 174.62 173.53 2cql s LEU 34 N 0.95 1.92 0.08 4.42 1.43 0.47 -5.01 118.68 122.94 2cql s LEU 34 Ca -0.06 -0.26 0.01 0.00 -1.03 0.00 0.00 54.13 52.80 2cql s LEU 34 Cb -0.15 -0.74 -0.04 0.00 0.03 0.00 0.00 46.19 45.29 2cql s LEU 34 CO -0.03 0.13 -0.06 0.00 0.23 0.00 0.00 176.35 176.62 2cql s ARG 35 N -0.06 0.76 -0.02 1.70 1.70 -1.26 0.64 118.95 122.41 2cql s ARG 35 Ca 0.00 -1.24 -0.04 0.00 -0.47 0.00 0.00 55.73 53.99 2cql s ARG 35 Cb -0.08 -0.16 0.00 0.00 -0.57 0.00 0.00 34.95 34.14 2cql s ARG 35 CO 0.01 -0.02 0.08 0.50 -1.08 0.00 0.00 175.30 174.79 2cql s ARG 36 N -3.52 0.23 -0.14 3.89 6.06 0.90 -4.98 118.95 121.38 2cql s ARG 36 Ca 0.08 -0.11 0.01 0.00 -2.50 0.00 0.00 55.73 53.22 2cql s ARG 36 Cb 0.03 0.10 0.00 0.00 0.06 0.00 0.00 34.95 35.14 2cql s ARG 36 CO -0.05 -0.04 -0.18 0.34 -2.50 0.00 0.00 175.30 172.87 2cql s ASP 37 N -0.52 3.44 -0.38 -2.12 2.15 -1.26 0.26 116.67 118.24 2cql s ASP 37 Ca -0.06 -0.51 0.06 0.00 0.43 0.00 0.00 52.55 52.47 2cql s ASP 37 Cb -0.04 -1.51 0.44 0.00 -0.30 0.00 0.00 42.92 41.51 2cql s ASP 37 CO 0.00 0.10 1.14 0.49 -0.17 0.00 0.00 175.17 176.73 2cql n PHE 38 N 3.95 3.10 0.10 -5.34 3.72 0.65 -4.78 117.46 118.87 2cql n PHE 38 Ca -0.19 -2.78 -0.22 0.00 -0.05 0.00 0.00 57.45 54.21 2cql n PHE 38 Cb 0.52 -0.18 -0.14 0.00 -0.94 0.00 0.00 39.48 38.74 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 2.45 0.82 0.38 4.37 2.35 -1.96 -3.18 115.58 120.81 2cql h ASN 39 Ca 0.31 -0.85 0.00 0.00 -0.55 0.00 0.00 56.30 55.21 2cql h ASN 39 Cb 1.15 -0.26 0.00 0.00 0.05 0.00 0.00 38.32 39.26 2cql h ASN 39 CO 0.80 1.60 0.00 0.00 -1.65 0.00 0.00 177.43 178.18 2cql n HIS 40 N -3.83 0.73 -4.31 1.19 1.44 -1.26 -4.60 115.22 104.57 2cql n HIS 40 Ca -0.14 0.33 -0.35 0.00 -2.01 0.00 0.00 57.72 55.54 2cql n HIS 40 Cb 0.98 -1.03 -0.09 0.00 0.12 0.00 0.00 29.99 29.97 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 -3.40 4.46 -0.37 0.61 1.01 -1.20 -5.09 121.20 117.22 2cql s ILE 41 Ca 0.01 -0.19 -0.17 0.00 0.00 0.00 0.00 60.65 60.30 2cql s ILE 41 Cb 0.08 -2.89 0.00 0.00 0.01 0.00 0.00 42.46 39.66 2cql s ILE 41 CO 0.29 0.60 0.46 0.21 0.00 0.00 0.00 174.94 176.50 2cql s ASN 42 N -0.85 6.25 0.32 3.58 2.47 -1.26 -4.96 114.94 120.49 2cql s ASN 42 Ca 0.13 -0.26 -0.10 0.00 0.42 0.00 0.00 52.86 53.05 2cql s ASN 42 Cb -0.11 -2.24 0.02 0.00 -1.45 0.00 0.00 41.25 37.46 2cql s ASN 42 CO 0.02 -0.48 0.57 0.68 -3.72 0.00 0.00 177.10 174.17 2cql s VAL 43 N 2.25 0.00 -0.08 -5.21 -7.23 -1.26 -4.88 120.40 103.99 2cql s VAL 43 Ca 0.15 -1.36 0.03 0.00 -1.81 0.00 0.00 61.98 58.99 2cql s VAL 43 Cb -0.16 -2.55 -0.02 0.00 0.56 0.00 0.00 36.38 34.21 2cql s VAL 43 CO 0.13 0.00 -0.17 -1.61 -0.31 0.00 0.00 175.10 173.14 2cql s GLU 44 N -3.17 2.80 0.13 4.82 8.01 -0.83 -5.04 118.70 125.40 2cql s GLU 44 Ca 0.23 -0.76 0.01 0.00 0.01 0.00 0.00 54.97 54.46 2cql s GLU 44 Cb -0.02 -2.39 -0.04 0.00 -4.31 0.00 0.00 34.13 27.37 2cql s GLU 44 CO 0.14 0.42 -0.01 -0.51 0.01 0.00 0.00 175.26 175.31 2cql s LEU 45 N -0.21 2.20 -0.07 1.80 1.43 -1.26 0.54 118.68 123.11 2cql s LEU 45 Ca -0.00 -1.11 -0.31 0.00 -1.03 0.00 0.00 54.13 51.68 2cql s LEU 45 Cb -0.13 0.06 0.07 0.00 0.03 0.00 0.00 46.19 46.22 2cql s LEU 45 CO 0.03 -0.58 0.70 -0.44 0.23 0.00 0.00 176.35 176.29 2cql s SER 46 N -3.07 -0.65 -0.20 2.29 0.01 -0.60 -4.93 113.70 106.54 2cql s SER 46 Ca 0.18 0.74 -0.11 0.00 1.31 0.00 0.00 55.95 58.08 2cql s SER 46 Cb 0.06 0.58 -0.05 0.00 0.21 0.00 0.00 66.02 66.82 2cql s SER 46 CO -0.01 -0.58 0.17 -0.22 0.41 0.00 0.00 173.24 173.02 2cql s LEU 47 N -1.10 4.19 -0.05 2.44 0.20 -1.26 -1.27 118.68 121.82 2cql s LEU 47 Ca -0.10 0.25 0.05 0.00 0.69 0.00 0.00 54.13 55.02 2cql s LEU 47 Cb -0.00 -2.15 -0.02 0.00 -0.43 0.00 0.00 46.19 43.59 2cql s LEU 47 CO 0.09 0.13 -0.21 -0.76 -0.29 0.00 0.00 176.35 175.31 2cql s LEU 48 N 0.59 2.31 -0.43 -0.68 1.43 -0.82 -4.95 118.68 116.13 2cql s LEU 48 Ca 0.09 -0.39 0.08 0.00 -1.03 0.00 0.00 54.13 52.88 2cql s LEU 48 Cb -0.12 -1.44 0.26 0.00 0.03 0.00 0.00 46.19 44.93 2cql s LEU 48 CO 0.01 0.29 0.71 0.61 0.23 0.00 0.00 176.35 178.20 2cql n GLY 49 N 2.67 1.83 0.11 -3.19 0.00 -1.26 -1.92 105.19 103.43 2cql n GLY 49 Ca -0.17 -0.89 -0.21 0.00 0.00 0.00 0.00 46.02 44.75 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 3.81 0.09 0.00 1.61 3.11 -1.97 -3.46 116.57 119.77 2cql h LYS 50 Ca -0.01 -0.16 0.00 0.00 -2.81 0.00 0.00 60.65 57.67 2cql h LYS 50 Cb 0.96 0.06 0.00 0.00 -1.00 0.00 0.00 32.23 32.24 2cql h LYS 50 CO 0.40 1.08 -0.44 1.63 -2.81 0.00 0.00 179.45 179.30 2cql n LYS 51 N -4.19 0.00 -3.85 1.90 5.02 -1.26 -5.10 118.16 110.68 2cql n LYS 51 Ca -0.29 0.00 -0.12 0.00 -2.02 0.00 0.00 58.31 55.88 2cql n LYS 51 Cb 0.77 -0.65 -0.12 0.00 -0.02 0.00 0.00 35.03 35.01 2cql n LYS 51 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 2cql s LYS 52 N -1.52 0.25 -0.49 1.97 1.02 -1.26 -5.09 119.74 114.63 2cql s LYS 52 Ca 0.00 -0.01 -0.43 0.00 0.02 0.00 0.00 55.97 55.55 2cql s LYS 52 Cb 0.00 0.11 -0.18 0.00 -0.52 0.00 0.00 37.83 37.24 2cql s LYS 52 CO 0.00 -0.04 2.16 1.63 -0.92 0.00 0.00 175.35 178.17 2cql n LYS 53 N 2.52 0.14 -4.40 1.68 5.02 -1.26 -4.70 118.16 117.17 2cql n LYS 53 Ca -0.16 0.04 -0.22 0.00 -2.02 0.00 0.00 58.31 55.95 2cql n LYS 53 Cb 0.58 -1.63 -0.13 0.00 -0.02 0.00 0.00 35.03 33.83 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 6.08 1.05 -0.15 1.97 0.52 -0.81 -3.04 118.95 124.58 2cql s ARG 54 Ca 1.19 -0.86 -0.04 0.00 -0.52 0.00 0.00 55.73 55.50 2cql s ARG 54 Cb -1.41 -1.11 -0.03 0.00 0.52 0.00 0.00 34.95 32.91 2cql s ARG 54 CO 0.63 0.27 -0.02 -1.17 0.02 0.00 0.00 175.30 175.04 2cql s LEU 55 N -1.28 3.38 -0.28 2.53 2.96 -0.79 -1.94 118.68 123.25 2cql s LEU 55 Ca 0.03 -0.06 -0.09 0.00 -0.22 0.00 0.00 54.13 53.80 2cql s LEU 55 Cb -0.08 -1.81 -0.02 0.00 0.50 0.00 0.00 46.19 44.77 2cql s LEU 55 CO 0.02 0.20 0.12 -0.60 -1.32 0.00 0.00 176.35 174.77 2cql s ARG 56 N 0.16 3.55 -0.25 1.98 3.52 -0.40 -0.12 118.95 127.39 2cql s ARG 56 Ca -0.00 -0.56 -0.09 0.00 -0.13 0.00 0.00 55.73 54.94 2cql s ARG 56 Cb -0.13 -3.47 -0.04 0.00 -1.56 0.00 0.00 34.95 29.74 2cql s ARG 56 CO 0.02 -0.29 0.12 0.08 -0.81 0.00 0.00 175.30 174.43 2cql s VAL 57 N 1.63 4.86 -0.23 7.11 1.01 0.02 -1.56 120.40 133.24 2cql s VAL 57 Ca 0.06 0.01 -0.06 0.00 0.00 0.00 0.00 61.98 61.99 2cql s VAL 57 Cb -0.16 -3.28 -0.02 0.00 0.00 0.00 0.00 36.38 32.92 2cql s VAL 57 CO 0.06 0.32 0.03 -1.81 0.00 0.00 0.00 175.10 173.70 2cql s ASP 58 N 1.44 4.89 0.68 3.32 1.11 0.19 -1.39 116.67 126.91 2cql s ASP 58 Ca 0.06 -0.25 -0.09 0.00 0.18 0.00 0.00 52.55 52.45 2cql s ASP 58 Cb -0.15 -1.86 0.02 0.00 1.07 0.00 0.00 42.92 42.00 2cql s ASP 58 CO 0.06 -0.01 1.03 -1.59 1.18 0.00 0.00 175.17 175.84 2cql s LYS 59 N 1.47 2.75 1.16 8.23 -2.85 -1.26 -1.97 119.74 127.27 2cql s LYS 59 Ca 0.05 0.22 -0.17 0.00 -1.00 0.00 0.00 55.97 55.07 2cql s LYS 59 Cb -0.15 -2.11 0.21 0.00 -2.06 0.00 0.00 37.83 33.72 2cql s LYS 59 CO 0.02 -0.99 0.39 0.91 0.10 0.00 0.00 175.35 175.78 2cql n TRP 60 N -2.89 -2.21 -2.18 1.78 7.02 -1.26 -4.77 117.44 112.92 2cql n TRP 60 Ca 0.06 -0.14 -0.23 0.00 -1.02 0.00 0.00 57.50 56.17 2cql n TRP 60 Cb 0.58 -1.47 0.02 0.00 -2.42 0.00 0.00 31.31 28.02 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 -4.78 2.79 0.00 -5.99 8.01 -1.26 -4.91 117.44 111.30 2cql n TRP 61 Ca 0.05 -2.43 0.00 0.00 -1.31 0.00 0.00 57.50 53.81 2cql n TRP 61 Cb 0.51 -0.28 0.00 0.00 -2.01 0.00 0.00 31.31 29.54 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 -0.64 1.16 2.55 6.99 0.00 -1.26 -4.82 105.19 109.17 2cql n GLY 62 Ca 0.40 0.39 -0.31 0.00 0.00 0.00 0.00 46.02 46.51 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 -3.54 -0.93 1.61 5.15 -1.26 -4.75 115.26 111.54 2cql n ASN 63 Ca 0.00 0.41 0.00 0.00 -0.60 0.00 0.00 54.58 54.39 2cql n ASN 63 Cb 0.00 -0.66 0.08 0.00 -0.53 0.00 0.00 39.78 38.67 2cql n ASN 63 CO 0.00 0.00 0.00 -2.11 1.40 0.00 0.00 177.26 176.55 2cql n ARG 64 N 1.46 1.78 0.10 1.20 1.85 -1.26 -3.95 116.66 117.83 2cql n ARG 64 Ca 0.04 -0.73 -0.05 0.00 -1.00 0.00 0.00 57.85 56.10 2cql n ARG 64 Cb 0.40 -1.59 0.07 0.00 -1.05 0.00 0.00 32.46 30.29 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 0.78 0.14 -0.12 2.89 1.63 -2.01 -3.05 116.57 116.82 2cql h LYS 65 Ca 0.03 -0.12 0.04 0.00 -0.85 0.00 0.00 60.65 59.75 2cql h LYS 65 Cb 0.98 0.03 -0.00 0.00 -0.60 0.00 0.00 32.23 32.64 2cql h LYS 65 CO 0.15 0.81 0.18 1.05 -3.45 0.00 0.00 179.45 178.19 2cql h GLU 66 N 0.09 0.00 -0.02 1.90 4.11 -1.93 -1.89 114.58 116.84 2cql h GLU 66 Ca -0.02 0.00 0.01 0.00 0.07 0.00 0.00 59.36 59.42 2cql h GLU 66 Cb 1.29 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.53 2cql h GLU 66 CO 0.11 0.00 -0.03 1.25 0.07 0.00 0.00 179.01 180.41 2cql h LEU 67 N 0.00 -0.09 -0.16 3.06 6.46 -1.85 0.46 115.31 123.19 2cql h LEU 67 Ca 0.06 0.02 -0.14 0.00 -0.12 0.00 0.00 57.88 57.70 2cql h LEU 67 Cb 0.43 0.04 0.00 0.00 -0.73 0.00 0.00 40.66 40.40 2cql h LEU 67 CO -0.00 -0.04 -0.44 0.00 -0.62 0.00 0.00 178.44 177.34 2cql h ALA 68 N 0.97 0.27 -0.82 1.25 0.00 -1.55 -2.35 119.26 117.03 2cql h ALA 68 Ca 0.02 -0.47 -0.02 0.00 0.00 0.00 0.00 54.91 54.44 2cql h ALA 68 Cb 0.07 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 17.79 2cql h ALA 68 CO -0.05 0.40 0.43 1.15 0.00 0.00 0.00 179.25 181.19 2cql h THR 69 N 0.23 1.24 -0.15 0.00 2.02 -1.34 -2.16 112.91 112.76 2cql h THR 69 Ca -0.01 -0.63 -0.04 0.00 0.77 0.00 0.00 66.41 66.50 2cql h THR 69 Cb 1.06 0.15 -0.00 0.00 -1.74 0.00 0.00 68.15 67.61 2cql h THR 69 CO 0.09 0.28 -0.06 0.58 0.37 0.00 0.00 175.52 176.78 2cql h VAL 70 N 1.15 1.31 -0.88 3.16 2.07 -0.09 -2.01 116.25 120.96 2cql h VAL 70 Ca 0.29 -1.08 0.10 0.00 0.82 0.00 0.00 66.70 66.82 2cql h VAL 70 Cb 0.05 1.72 -0.06 0.00 -1.52 0.00 0.00 31.29 31.48 2cql h VAL 70 CO -0.04 0.32 0.57 0.03 0.02 0.00 0.00 177.57 178.46 2cql h ARG 71 N -0.02 0.85 -0.27 1.57 3.08 -1.22 0.17 114.38 118.53 2cql h ARG 71 Ca 0.03 -0.05 -0.17 0.00 0.07 0.00 0.00 59.98 59.87 2cql h ARG 71 Cb 0.52 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 30.38 2cql h ARG 71 CO 0.02 0.56 -0.48 1.15 -1.07 0.00 0.00 179.97 180.15 2cql h THR 72 N 0.87 1.29 -0.11 2.04 2.02 -1.30 -1.90 112.91 115.82 2cql h THR 72 Ca 0.41 -1.68 -0.02 0.00 0.77 0.00 0.00 66.41 65.89 2cql h THR 72 Cb 0.41 1.67 -0.00 0.00 -1.74 0.00 0.00 68.15 68.49 2cql h THR 72 CO -0.17 0.54 -0.02 0.40 0.37 0.00 0.00 175.52 176.64 2cql h ILE 73 N 0.57 1.28 -0.64 3.11 2.04 -0.55 -0.81 117.51 122.51 2cql h ILE 73 Ca 0.02 -0.90 -0.00 0.00 1.00 0.00 0.00 64.86 64.97 2cql h ILE 73 Cb 1.09 1.66 -0.03 0.00 -0.74 0.00 0.00 36.82 38.80 2cql h ILE 73 CO 0.11 0.26 0.38 0.00 0.00 0.00 0.00 178.15 178.90 2cql h SER 75 N 0.87 0.99 -0.13 0.00 0.87 -1.31 -1.77 113.55 113.08 2cql h SER 75 Ca 0.23 -0.27 -0.00 0.00 -1.23 0.00 0.00 61.79 60.52 2cql h SER 75 Cb -0.02 -0.27 -0.01 0.00 -0.44 0.00 0.00 62.40 61.67 2cql h SER 75 CO -0.04 1.03 0.07 0.45 -0.53 0.00 0.00 176.83 177.81 2cql h HIS 76 N 0.94 0.18 -0.15 2.24 -0.00 -0.76 0.21 115.15 117.81 2cql h HIS 76 Ca 0.17 -0.01 -0.00 0.00 -0.00 0.00 0.00 60.37 60.53 2cql h HIS 76 Cb 0.52 -0.06 -0.01 0.00 -0.00 0.00 0.00 27.41 27.86 2cql h HIS 76 CO 0.03 0.21 0.08 0.28 -0.00 0.00 0.00 177.93 178.53 2cql h VAL 77 N 0.10 1.10 -0.67 2.45 2.07 -1.21 0.11 116.25 120.19 2cql h VAL 77 Ca 0.04 -0.26 -0.03 0.00 0.82 0.00 0.00 66.70 67.27 2cql h VAL 77 Cb 0.09 1.00 -0.03 0.00 -1.52 0.00 0.00 31.29 30.83 2cql h VAL 77 CO -0.01 0.09 0.30 1.56 0.02 0.00 0.00 177.57 179.53 2cql h GLN 78 N 0.14 0.99 -0.46 1.57 1.08 -1.23 -2.18 115.11 115.03 2cql h GLN 78 Ca 0.05 -0.16 -0.10 0.00 -1.45 0.00 0.00 58.65 56.99 2cql h GLN 78 Cb 0.07 -0.17 -0.02 0.00 -0.05 0.00 0.00 27.48 27.31 2cql h GLN 78 CO -0.01 0.81 -0.10 -0.97 -0.95 0.00 0.00 178.83 177.60 2cql h ASN 79 N 0.95 0.82 -0.38 1.46 -1.24 -0.38 -2.36 115.58 114.45 2cql h ASN 79 Ca 0.23 -0.25 -0.01 0.00 0.71 0.00 0.00 56.30 56.98 2cql h ASN 79 Cb 0.16 -0.22 -0.02 0.00 0.73 0.00 0.00 38.32 38.97 2cql h ASN 79 CO -0.02 0.95 0.20 0.24 -1.29 0.00 0.00 177.43 177.50 2cql h MET 80 N 0.75 0.53 -0.10 6.67 2.86 -0.44 0.16 114.93 125.37 2cql h MET 80 Ca 0.13 -0.07 -0.00 0.00 -2.06 0.00 0.00 59.70 57.70 2cql h MET 80 Cb 0.60 -0.10 -0.00 0.00 0.06 0.00 0.00 31.60 32.15 2cql h MET 80 CO 0.04 0.45 0.05 0.82 1.06 0.00 0.00 176.91 179.33 2cql h ILE 81 N 0.48 1.10 -0.37 -1.22 2.04 -1.28 -0.87 117.51 117.39 2cql h ILE 81 Ca 0.13 -0.29 -0.05 0.00 1.00 0.00 0.00 64.86 65.65 2cql h ILE 81 Cb 0.08 1.12 -0.02 0.00 -0.74 0.00 0.00 36.82 37.25 2cql h ILE 81 CO -0.02 0.09 0.00 0.11 0.00 0.00 0.00 178.15 178.33 2cql h LYS 82 N 0.05 0.58 0.00 2.37 1.57 -1.30 0.23 116.57 120.07 2cql h LYS 82 Ca 0.03 -0.13 -0.08 0.00 -1.87 0.00 0.00 60.65 58.60 2cql h LYS 82 Cb 0.10 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.31 2cql h LYS 82 CO -0.00 0.60 -0.39 0.78 -0.57 0.00 0.00 179.45 179.87 2cql h GLY 83 N 0.87 0.00 -0.25 3.86 0.00 -0.38 0.64 103.07 107.81 2cql h GLY 83 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.45 2cql h GLY 83 CO 0.01 0.00 -0.76 3.33 0.00 0.00 0.00 176.54 179.12 2cql n VAL 84 N -3.59 0.00 -0.01 4.60 0.24 -0.36 -4.20 118.33 115.02 2cql n VAL 84 Ca -0.00 -0.09 0.04 0.00 -2.04 0.00 0.00 64.34 62.25 2cql n VAL 84 Cb 0.51 1.01 -0.07 0.00 -1.47 0.00 0.00 33.84 33.82 2cql n VAL 84 CO 0.00 0.00 0.00 0.35 -2.14 0.00 0.00 176.83 175.04 2cql n THR 85 N -0.98 0.02 -4.05 3.34 -2.24 0.77 0.31 114.28 111.44 2cql n THR 85 Ca 0.06 -0.21 -0.32 0.00 -2.27 0.00 0.00 64.05 61.31 2cql n THR 85 Cb 0.38 0.27 -0.15 0.00 -2.10 0.00 0.00 70.33 68.72 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 -3.65 3.59 -0.21 3.22 1.43 0.22 -4.87 118.68 118.41 2cql s LEU 86 Ca -0.03 -1.45 -0.15 0.00 -1.03 0.00 0.00 54.13 51.47 2cql s LEU 86 Cb 0.06 -1.57 -0.09 0.00 0.03 0.00 0.00 46.19 44.62 2cql s LEU 86 CO 0.37 -0.21 -0.33 0.61 0.23 0.00 0.00 176.35 177.02 2cql n GLY 87 N 4.43 -0.46 3.43 -3.19 0.00 -1.26 -4.60 105.19 103.54 2cql n GLY 87 Ca -0.13 -0.22 -0.33 0.00 0.00 0.00 0.00 46.02 45.35 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 -4.28 2.87 -0.50 1.61 2.88 -1.26 -4.43 113.62 110.51 2cql n SER 88 Ca -0.33 -2.69 0.00 0.00 -1.33 0.00 0.00 58.87 54.52 2cql n SER 88 Cb 0.69 -1.52 0.00 0.00 -0.75 0.00 0.00 64.21 62.62 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 5.38 2.75 3.55 0.46 0.00 -1.26 -5.07 105.19 111.00 2cql n GLY 89 Ca 0.46 -0.96 -0.33 0.00 0.00 0.00 0.00 46.02 45.19 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 -0.50 2.59 -1.76 1.61 0.04 -1.26 -3.90 135.00 131.82 2cql s PRO 90 Ca 0.00 0.20 -0.15 0.00 0.04 0.00 0.00 61.00 61.09 2cql s PRO 90 Cb 0.00 -4.70 0.15 0.00 0.04 0.00 0.00 34.50 29.99 2cql s PRO 90 CO 0.00 -3.03 0.37 0.43 0.04 0.00 0.00 177.00 174.81 2cql n SER 91 N 13.31 -0.74 -4.63 6.66 7.64 -1.26 -4.82 113.62 129.78 2cql n SER 91 Ca 0.29 -1.26 -0.43 0.00 1.01 0.00 0.00 58.87 58.48 2cql n SER 91 Cb 0.50 -1.60 -0.02 0.00 -1.01 0.00 0.00 64.21 62.08 2cql n SER 91 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 2cql s SER 92 N -3.70 6.80 0.00 6.43 0.15 -1.25 -5.16 113.70 116.97 2cql s SER 92 Ca 0.51 1.09 0.00 0.00 0.70 0.00 0.00 55.95 58.25 2cql s SER 92 Cb -0.30 -2.54 0.00 0.00 -1.71 0.00 0.00 66.02 61.47 2cql s SER 92 CO 1.02 -0.99 0.00 0.61 1.20 0.00 0.00 173.24 175.08