#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 -3.75 -4.78 1.61 2.88 -1.26 -4.94 113.62 103.38 2cql n SER -5 Ca 0.00 -0.84 -0.38 0.00 -1.33 0.00 0.00 58.87 56.33 2cql n SER -5 Cb 0.00 -3.66 -0.06 0.00 -0.75 0.00 0.00 64.21 59.73 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 -3.53 6.67 0.00 -3.46 0.15 -1.26 -4.83 113.70 107.45 2cql s SER -4 Ca 0.54 0.80 0.00 0.00 0.70 0.00 0.00 55.95 57.99 2cql s SER -4 Cb -0.28 -2.24 0.00 0.00 -1.71 0.00 0.00 66.02 61.79 2cql s SER -4 CO 0.85 0.18 0.00 0.61 1.20 0.00 0.00 173.24 176.07 2cql n GLY -3 N 2.63 -0.80 3.99 9.45 0.00 -1.26 -5.11 105.19 114.09 2cql n GLY -3 Ca -0.12 -0.73 -0.22 0.00 0.00 0.00 0.00 46.02 44.96 2cql n GLY -3 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2cql s SER -2 N 0.00 4.74 0.43 1.61 0.15 -1.26 -5.12 113.70 114.25 2cql s SER -2 Ca 0.00 -0.27 0.07 0.00 0.70 0.00 0.00 55.95 56.44 2cql s SER -2 Cb 0.00 -0.30 -0.03 0.00 -1.71 0.00 0.00 66.02 63.98 2cql s SER -2 CO 0.00 -1.57 0.23 -0.94 1.20 0.00 0.00 173.24 172.17 2cql s SER -1 N -4.62 4.54 0.00 5.45 1.04 -1.26 -5.12 113.70 113.72 2cql s SER -1 Ca 0.63 -1.07 0.00 0.00 0.48 0.00 0.00 55.95 55.99 2cql s SER -1 Cb -0.07 -0.34 0.00 0.00 0.10 0.00 0.00 66.02 65.71 2cql s SER -1 CO 0.42 -0.64 0.00 0.61 0.98 0.00 0.00 173.24 174.60 2cql n GLY 0 N -1.35 0.62 2.79 7.32 0.00 -1.26 -4.75 105.19 108.57 2cql n GLY 0 Ca -0.01 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.69 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 0.00 3.77 -4.26 1.61 -0.00 -1.26 -5.03 117.12 111.94 2cql n MET 1 Ca 0.00 -4.66 -0.25 0.00 -0.00 0.00 0.00 57.70 52.78 2cql n MET 1 Cb 0.00 -2.30 -0.08 0.00 -0.00 0.00 0.00 33.22 30.84 2cql n MET 1 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 175.97 176.12 2cql s LYS 2 N -3.74 2.24 -0.07 3.17 1.02 -1.26 -5.06 119.74 116.04 2cql s LYS 2 Ca 0.47 -1.26 -0.26 0.00 0.02 0.00 0.00 55.97 54.93 2cql s LYS 2 Cb 0.29 -2.22 -0.23 0.00 -0.52 0.00 0.00 37.83 35.14 2cql s LYS 2 CO -0.17 0.42 1.01 1.79 -0.92 0.00 0.00 175.35 177.48 2cql h THR 3 N 2.39 1.58 -0.02 2.17 1.35 -1.96 -3.45 112.91 114.97 2cql h THR 3 Ca -0.46 -1.88 -0.64 0.00 -0.55 0.00 0.00 66.41 62.89 2cql h THR 3 Cb 1.22 2.81 -0.03 0.00 -1.73 0.00 0.00 68.15 70.41 2cql h THR 3 CO 0.57 0.50 1.07 -0.38 -0.25 0.00 0.00 175.52 177.04 2cql n ILE 4 N -4.61 0.00 -3.91 6.82 -0.00 -1.26 -4.86 119.36 111.54 2cql n ILE 4 Ca -0.09 0.00 -0.10 0.00 -0.00 0.00 0.00 62.75 62.56 2cql n ILE 4 Cb 0.44 -0.41 -0.02 0.00 -0.00 0.00 0.00 39.64 39.64 2cql n ILE 4 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 2cql n LEU 5 N 6.11 0.00 -4.75 1.39 -0.00 -1.26 -4.92 117.00 113.56 2cql n LEU 5 Ca 0.45 -1.91 -0.33 0.00 -0.00 0.00 0.00 56.01 54.21 2cql n LEU 5 Cb -0.03 1.65 -0.08 0.00 -0.00 0.00 0.00 43.42 44.96 2cql n LEU 5 CO 0.72 -0.43 -0.27 -0.94 -0.00 0.00 0.00 177.39 176.48 2cql s SER 6 N -2.45 5.55 0.33 1.45 1.04 -1.26 -5.12 113.70 113.24 2cql s SER 6 Ca 0.20 0.14 0.09 0.00 0.48 0.00 0.00 55.95 56.86 2cql s SER 6 Cb -0.01 -1.58 -0.05 0.00 0.10 0.00 0.00 66.02 64.48 2cql s SER 6 CO 0.14 0.30 0.02 0.21 0.98 0.00 0.00 173.24 174.89 2cql s ASN 7 N -1.51 4.25 0.14 7.02 2.47 -1.26 -4.99 114.94 121.06 2cql s ASN 7 Ca 0.20 -0.93 0.06 0.00 0.42 0.00 0.00 52.86 52.61 2cql s ASN 7 Cb -0.12 -0.58 -0.04 0.00 -1.45 0.00 0.00 41.25 39.06 2cql s ASN 7 CO 0.11 -0.21 0.04 -1.10 -3.72 0.00 0.00 177.10 172.22 2cql s GLN 8 N -3.72 2.60 0.13 0.43 -1.52 -0.87 -5.01 119.66 111.71 2cql s GLN 8 Ca 0.34 -0.94 0.04 0.00 -1.95 0.00 0.00 55.36 52.86 2cql s GLN 8 Cb -0.01 -2.51 -0.04 0.00 -0.22 0.00 0.00 33.01 30.23 2cql s GLN 8 CO 0.20 0.50 -0.11 0.95 -0.25 0.00 0.00 175.29 176.58 2cql s THR 9 N -1.58 1.12 0.10 -0.19 -4.23 -1.26 0.03 115.64 109.62 2cql s THR 9 Ca 0.28 -1.90 0.10 0.00 -1.18 0.00 0.00 61.69 58.99 2cql s THR 9 Cb -0.10 -1.67 -0.03 0.00 1.34 0.00 0.00 72.50 72.03 2cql s THR 9 CO 0.20 -0.66 -0.25 -0.69 -0.54 0.00 0.00 174.62 172.69 2cql s VAL 10 N -2.94 2.03 -0.13 2.29 1.01 0.28 -4.93 120.40 118.02 2cql s VAL 10 Ca 0.12 -1.56 -0.02 0.00 0.00 0.00 0.00 61.98 60.52 2cql s VAL 10 Cb 0.00 -1.79 -0.03 0.00 0.00 0.00 0.00 36.38 34.56 2cql s VAL 10 CO 0.01 0.13 -0.05 -0.62 0.00 0.00 0.00 175.10 174.56 2cql s ASP 11 N -1.75 4.71 -0.03 3.32 2.15 -1.26 -1.79 116.67 122.02 2cql s ASP 11 Ca 0.11 -0.11 0.07 0.00 0.43 0.00 0.00 52.55 53.04 2cql s ASP 11 Cb -0.10 -1.62 -0.02 0.00 -0.30 0.00 0.00 42.92 40.88 2cql s ASP 11 CO 0.04 0.22 -0.23 -0.63 -0.17 0.00 0.00 175.17 174.40 2cql s ILE 12 N 0.05 1.85 0.60 4.11 1.01 -0.59 -4.99 121.20 123.24 2cql s ILE 12 Ca -0.01 -0.99 -0.10 0.00 0.00 0.00 0.00 60.65 59.55 2cql s ILE 12 Cb -0.14 -1.55 0.15 0.00 0.01 0.00 0.00 42.46 40.94 2cql s ILE 12 CO 0.03 0.52 0.53 -0.81 0.00 0.00 0.00 174.94 175.21 2cql n PRO 13 N 2.65 -2.06 -0.00 2.79 -0.04 -1.26 -4.21 135.00 132.86 2cql n PRO 13 Ca -0.16 -0.85 0.10 0.00 -0.04 0.00 0.00 63.50 62.54 2cql n PRO 13 Cb 0.52 -0.80 -0.13 0.00 -0.04 0.00 0.00 33.50 33.05 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 -3.14 0.47 -0.20 0.54 -0.00 -1.26 -4.18 120.64 112.88 2cql n GLU 14 Ca 0.07 -0.08 0.06 0.00 -0.00 0.00 0.00 57.16 57.21 2cql n GLU 14 Cb 0.29 -1.47 0.16 0.00 -0.00 0.00 0.00 31.44 30.42 2cql n GLU 14 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.13 175.42 2cql n ASN 15 N -1.80 1.98 -3.94 -1.84 5.15 -1.26 -4.84 115.26 108.71 2cql n ASN 15 Ca 0.01 -2.03 -0.11 0.00 -0.60 0.00 0.00 54.58 51.85 2cql n ASN 15 Cb 0.41 -0.26 -0.13 0.00 -0.53 0.00 0.00 39.78 39.28 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 -1.55 0.11 -0.13 3.44 1.01 -1.26 -4.42 120.40 117.60 2cql s VAL 16 Ca 0.24 -0.49 0.03 0.00 0.00 0.00 0.00 61.98 61.75 2cql s VAL 16 Cb 0.13 -0.18 0.01 0.00 0.00 0.00 0.00 36.38 36.33 2cql s VAL 16 CO 0.16 -0.24 -0.22 -1.81 0.00 0.00 0.00 175.10 172.98 2cql s ASP 17 N -0.77 3.13 -0.16 3.32 1.01 -0.45 -4.78 116.67 117.97 2cql s ASP 17 Ca -0.08 -0.59 0.01 0.00 0.71 0.00 0.00 52.55 52.61 2cql s ASP 17 Cb -0.05 -1.44 0.02 0.00 1.01 0.00 0.00 42.92 42.45 2cql s ASP 17 CO -0.00 0.10 -0.20 -0.63 0.21 0.00 0.00 175.17 174.65 2cql s ILE 18 N 0.68 2.01 -0.23 0.77 1.09 -1.26 0.50 121.20 124.76 2cql s ILE 18 Ca -0.10 -0.92 -0.08 0.00 -1.10 0.00 0.00 60.65 58.44 2cql s ILE 18 Cb -0.16 -1.81 -0.04 0.00 -1.06 0.00 0.00 42.46 39.39 2cql s ILE 18 CO 0.01 0.53 0.10 -0.89 -0.10 0.00 0.00 174.94 174.59 2cql s THR 19 N 1.15 4.81 -0.25 2.92 2.01 0.17 -4.94 115.64 121.51 2cql s THR 19 Ca 0.01 -0.01 -0.08 0.00 0.31 0.00 0.00 61.69 61.91 2cql s THR 19 Cb -0.14 -3.22 -0.04 0.00 0.01 0.00 0.00 72.50 69.11 2cql s THR 19 CO -0.09 0.37 0.11 -0.76 -0.69 0.00 0.00 174.62 173.56 2cql s LEU 20 N 1.06 3.65 -0.36 4.42 1.43 -1.26 -0.13 118.68 127.50 2cql s LEU 20 Ca 0.05 -0.12 0.02 0.00 -1.03 0.00 0.00 54.13 53.05 2cql s LEU 20 Cb -0.14 -1.99 0.11 0.00 0.03 0.00 0.00 46.19 44.20 2cql s LEU 20 CO 0.04 -0.02 0.10 -0.54 0.23 0.00 0.00 176.35 176.16 2cql s LYS 21 N 1.54 1.23 5.07 1.70 1.02 -0.06 -5.01 119.74 125.24 2cql s LYS 21 Ca 0.06 -1.67 0.00 0.00 0.02 0.00 0.00 55.97 54.38 2cql s LYS 21 Cb -0.15 -2.70 0.00 0.00 -0.52 0.00 0.00 37.83 34.46 2cql s LYS 21 CO 0.06 -0.99 0.00 0.41 -0.92 0.00 0.00 175.35 173.90 2cql n GLY 22 N 4.29 0.99 0.82 -3.33 0.00 -1.26 -1.06 105.19 105.65 2cql n GLY 22 Ca 0.02 0.41 0.08 0.00 0.00 0.00 0.00 46.02 46.54 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 2.84 -5.08 1.61 5.12 -1.26 -4.96 116.66 114.92 2cql n ARG 23 Ca 0.00 -2.76 -0.32 0.00 -1.93 0.00 0.00 57.85 52.84 2cql n ARG 23 Cb 0.00 -1.78 -0.17 0.00 -1.16 0.00 0.00 32.46 29.35 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 -2.68 2.06 -0.27 0.55 2.01 -0.22 -1.38 115.64 115.70 2cql s THR 24 Ca 0.40 -1.01 -0.07 0.00 0.31 0.00 0.00 61.69 61.32 2cql s THR 24 Cb 0.32 -1.79 -0.01 0.00 0.01 0.00 0.00 72.50 71.03 2cql s THR 24 CO 0.09 0.56 0.08 -0.69 -0.69 0.00 0.00 174.62 173.96 2cql s VAL 25 N 0.46 4.14 -0.15 3.82 1.01 0.28 -0.88 120.40 129.08 2cql s VAL 25 Ca -0.16 -0.43 -0.04 0.00 0.00 0.00 0.00 61.98 61.35 2cql s VAL 25 Cb -0.17 -3.03 -0.03 0.00 0.00 0.00 0.00 36.38 33.14 2cql s VAL 25 CO 0.06 0.21 0.00 -0.63 0.00 0.00 0.00 175.10 174.75 2cql s ILE 26 N 1.56 4.25 -0.07 2.22 1.01 0.81 -0.25 121.20 130.72 2cql s ILE 26 Ca 0.05 -0.24 0.05 0.00 0.00 0.00 0.00 60.65 60.51 2cql s ILE 26 Cb -0.16 -2.87 -0.00 0.00 0.01 0.00 0.00 42.46 39.44 2cql s ILE 26 CO 0.03 0.50 -0.23 -0.69 0.00 0.00 0.00 174.94 174.55 2cql s VAL 27 N 0.12 1.96 -0.10 2.92 1.01 0.24 0.43 120.40 127.00 2cql s VAL 27 Ca 0.01 -0.99 0.02 0.00 0.00 0.00 0.00 61.98 61.02 2cql s VAL 27 Cb -0.13 -1.68 0.01 0.00 0.00 0.00 0.00 36.38 34.59 2cql s VAL 27 CO 0.02 0.54 -0.15 -0.75 0.00 0.00 0.00 175.10 174.76 2cql s LYS 28 N 0.08 2.15 0.20 2.72 2.20 0.18 -0.40 119.74 126.88 2cql s LYS 28 Ca -0.10 -0.55 0.03 0.00 -0.36 0.00 0.00 55.97 55.00 2cql s LYS 28 Cb -0.15 -1.80 -0.05 0.00 -1.51 0.00 0.00 37.83 34.31 2cql s LYS 28 CO 0.06 -0.03 -0.02 0.20 -0.36 0.00 0.00 175.35 175.20 2cql s GLY 29 N 0.87 1.38 0.00 5.54 0.00 0.73 -1.34 107.32 114.51 2cql s GLY 29 Ca -0.09 -1.67 0.11 0.00 0.00 0.00 0.00 44.72 43.07 2cql s GLY 29 CO 0.00 -1.62 1.11 -1.55 0.00 0.00 0.00 173.10 171.04 2cql n PRO 30 N -0.34 0.49 0.00 2.90 -0.04 -1.13 -1.84 135.00 135.05 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 -1.36 0.00 0.00 -0.04 0.00 0.00 33.50 32.73 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 -0.86 5.03 0.00 0.54 5.12 0.93 -5.01 116.66 122.40 2cql n ARG 31 Ca 0.08 -0.12 0.00 0.00 -1.93 0.00 0.00 57.85 55.88 2cql n ARG 31 Cb 0.04 -0.62 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 0.75 -0.09 3.08 -0.13 0.00 -0.77 -4.86 105.19 103.18 2cql n GLY 32 Ca 0.00 -1.31 -0.29 0.00 0.00 0.00 0.00 46.02 44.42 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 -1.96 1.60 -0.03 2.61 2.01 -1.26 -0.19 115.64 118.42 2cql s THR 33 Ca 0.00 -0.71 0.03 0.00 0.31 0.00 0.00 61.69 61.32 2cql s THR 33 Cb 0.00 -1.44 0.00 0.00 0.01 0.00 0.00 72.50 71.07 2cql s THR 33 CO 0.00 0.46 -0.10 -0.76 -0.69 0.00 0.00 174.62 173.53 2cql s LEU 34 N 0.89 1.81 0.04 4.42 1.43 0.47 -5.01 118.68 122.73 2cql s LEU 34 Ca -0.08 -0.20 0.01 0.00 -1.03 0.00 0.00 54.13 52.82 2cql s LEU 34 Cb -0.15 -0.59 -0.03 0.00 0.03 0.00 0.00 46.19 45.45 2cql s LEU 34 CO -0.00 0.08 -0.05 0.00 0.23 0.00 0.00 176.35 176.60 2cql s ARG 35 N 0.17 0.51 -0.01 1.70 1.70 -1.26 0.83 118.95 122.59 2cql s ARG 35 Ca -0.03 -0.87 0.01 0.00 -0.47 0.00 0.00 55.73 54.38 2cql s ARG 35 Cb -0.09 -0.05 -0.00 0.00 -0.57 0.00 0.00 34.95 34.24 2cql s ARG 35 CO 0.01 -0.02 -0.05 0.50 -1.08 0.00 0.00 175.30 174.66 2cql s ARG 36 N -2.27 0.39 -0.17 3.89 6.06 0.65 -4.98 118.95 122.51 2cql s ARG 36 Ca -0.06 -0.16 -0.03 0.00 -2.50 0.00 0.00 55.73 52.98 2cql s ARG 36 Cb -0.05 -0.38 -0.02 0.00 0.06 0.00 0.00 34.95 34.56 2cql s ARG 36 CO -0.03 0.09 -0.06 0.34 -2.50 0.00 0.00 175.30 173.14 2cql s ASP 37 N -0.05 4.38 -0.26 -2.12 2.15 -1.26 -0.55 116.67 118.96 2cql s ASP 37 Ca 0.01 -0.29 0.10 0.00 0.43 0.00 0.00 52.55 52.80 2cql s ASP 37 Cb -0.03 -1.72 0.45 0.00 -0.30 0.00 0.00 42.92 41.33 2cql s ASP 37 CO -0.00 0.09 1.19 0.49 -0.17 0.00 0.00 175.17 176.77 2cql n PHE 38 N 4.05 1.86 -0.04 -5.34 3.72 -0.48 -4.79 117.46 116.44 2cql n PHE 38 Ca -0.18 -1.98 -0.13 0.00 -0.05 0.00 0.00 57.45 55.11 2cql n PHE 38 Cb 0.52 -0.30 -0.08 0.00 -0.94 0.00 0.00 39.48 38.68 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 1.87 0.21 -0.22 4.37 -0.73 -1.95 -2.85 115.58 116.29 2cql h ASN 39 Ca 0.23 -0.43 0.06 0.00 1.87 0.00 0.00 56.30 58.03 2cql h ASN 39 Cb 1.39 -0.06 -0.01 0.00 0.27 0.00 0.00 38.32 39.91 2cql h ASN 39 CO 0.51 0.59 0.60 1.12 -0.37 0.00 0.00 177.43 179.88 2cql h HIS 40 N -0.17 0.00 -3.10 0.67 2.07 -1.94 -3.38 115.15 109.31 2cql h HIS 40 Ca 0.02 0.00 -0.63 0.00 -2.85 0.00 0.00 60.37 56.91 2cql h HIS 40 Cb 0.52 0.00 -0.12 0.00 2.57 0.00 0.00 27.41 30.38 2cql h HIS 40 CO 0.07 0.00 -0.53 0.42 -3.07 0.00 0.00 177.93 174.83 2cql s ILE 41 N -4.24 5.11 -0.54 6.12 1.01 -1.08 -5.06 121.20 122.52 2cql s ILE 41 Ca -0.03 0.07 -0.18 0.00 0.00 0.00 0.00 60.65 60.52 2cql s ILE 41 Cb 0.09 -3.27 0.09 0.00 0.01 0.00 0.00 42.46 39.38 2cql s ILE 41 CO 0.31 0.52 0.59 0.20 0.00 0.00 0.00 174.94 176.56 2cql s ASN 42 N -0.20 6.19 0.18 3.58 0.01 -1.26 -4.97 114.94 118.47 2cql s ASN 42 Ca 0.09 -1.36 0.04 0.00 -0.71 0.00 0.00 52.86 50.92 2cql s ASN 42 Cb -0.12 -2.26 -0.01 0.00 0.41 0.00 0.00 41.25 39.27 2cql s ASN 42 CO 0.01 -0.93 0.14 1.33 -1.51 0.00 0.00 177.10 176.14 2cql n VAL 43 N 5.45 0.00 -4.93 1.60 0.24 -1.26 -4.79 118.33 114.64 2cql n VAL 43 Ca -0.10 -1.30 -0.33 0.00 -2.04 0.00 0.00 64.34 60.57 2cql n VAL 43 Cb 0.43 0.63 -0.15 0.00 -1.47 0.00 0.00 33.84 33.28 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 -2.74 3.12 0.03 7.34 8.01 -0.50 -5.00 118.70 128.96 2cql s GLU 44 Ca 0.20 -0.75 -0.01 0.00 0.01 0.00 0.00 54.97 54.42 2cql s GLU 44 Cb 0.01 -2.48 -0.02 0.00 -4.31 0.00 0.00 34.13 27.32 2cql s GLU 44 CO 0.14 0.28 -0.00 -0.51 0.01 0.00 0.00 175.26 175.18 2cql s LEU 45 N 0.16 2.21 0.13 1.80 1.43 -1.26 0.20 118.68 123.34 2cql s LEU 45 Ca -0.09 -0.62 -0.11 0.00 -1.03 0.00 0.00 54.13 52.28 2cql s LEU 45 Cb -0.15 0.23 0.01 0.00 0.03 0.00 0.00 46.19 46.30 2cql s LEU 45 CO 0.06 -0.41 0.30 -0.44 0.23 0.00 0.00 176.35 176.08 2cql s SER 46 N -1.93 -0.02 -0.11 2.29 0.01 -0.85 -4.98 113.70 108.11 2cql s SER 46 Ca -0.08 -0.63 -0.02 0.00 1.31 0.00 0.00 55.95 56.52 2cql s SER 46 Cb -0.04 0.42 -0.03 0.00 0.21 0.00 0.00 66.02 66.58 2cql s SER 46 CO -0.04 -0.84 -0.02 -0.22 0.41 0.00 0.00 173.24 172.54 2cql s LEU 47 N -2.88 3.42 0.09 2.44 2.96 -1.26 -0.86 118.68 122.58 2cql s LEU 47 Ca 0.09 0.02 0.05 0.00 -0.22 0.00 0.00 54.13 54.07 2cql s LEU 47 Cb 0.03 -1.79 -0.03 0.00 0.50 0.00 0.00 46.19 44.90 2cql s LEU 47 CO -0.07 0.29 -0.14 -0.76 -1.32 0.00 0.00 176.35 174.35 2cql s LEU 48 N -0.37 2.32 -0.29 -0.68 1.43 -0.85 -4.92 118.68 115.33 2cql s LEU 48 Ca 0.07 -0.68 0.02 0.00 -1.03 0.00 0.00 54.13 52.51 2cql s LEU 48 Cb -0.12 -0.50 0.18 0.00 0.03 0.00 0.00 46.19 45.77 2cql s LEU 48 CO 0.02 -0.11 0.50 -0.83 0.23 0.00 0.00 176.35 176.16 2cql s GLY 49 N -1.98 -0.87 -0.06 -3.19 0.00 -1.26 -1.50 107.32 98.47 2cql s GLY 49 Ca 0.01 0.90 0.02 0.00 0.00 0.00 0.00 44.72 45.65 2cql s GLY 49 CO 0.02 3.27 -0.03 0.58 0.00 0.00 0.00 173.10 176.94 2cql n LYS 50 N 5.39 1.18 0.02 2.90 0.00 -1.26 -4.93 118.16 121.46 2cql n LYS 50 Ca 0.01 0.02 -0.02 0.00 -0.00 0.00 0.00 58.31 58.33 2cql n LYS 50 Cb 0.51 -1.13 -0.01 0.00 -0.00 0.00 0.00 35.03 34.41 2cql n LYS 50 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 2cql n LYS 51 N -2.52 0.08 0.00 -1.58 4.81 -1.26 -5.06 118.16 112.63 2cql n LYS 51 Ca -0.10 0.03 0.00 0.00 -0.87 0.00 0.00 58.31 57.37 2cql n LYS 51 Cb 0.63 -0.64 0.00 0.00 0.02 0.00 0.00 35.03 35.04 2cql n LYS 51 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20 2cql n LYS 52 N -3.56 0.00 -3.65 1.64 5.02 -1.26 -5.13 118.16 111.22 2cql n LYS 52 Ca -0.03 0.00 -0.03 0.00 -2.02 0.00 0.00 58.31 56.23 2cql n LYS 52 Cb 0.16 0.00 -0.05 0.00 -0.02 0.00 0.00 35.03 35.12 2cql n LYS 52 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 2cql s LYS 53 N -0.59 0.61 0.06 1.97 1.02 -1.26 -4.89 119.74 116.66 2cql s LYS 53 Ca 0.00 1.39 0.05 0.00 0.02 0.00 0.00 55.97 57.43 2cql s LYS 53 Cb 0.00 0.66 -0.03 0.00 -0.52 0.00 0.00 37.83 37.94 2cql s LYS 53 CO 0.00 -0.19 -0.15 1.03 -0.92 0.00 0.00 175.35 175.13 2cql s ARG 54 N 2.54 0.88 -0.14 1.68 0.52 -0.56 -1.55 118.95 122.33 2cql s ARG 54 Ca -0.07 -0.90 -0.01 0.00 -0.52 0.00 0.00 55.73 54.23 2cql s ARG 54 Cb -0.10 -0.91 -0.02 0.00 0.52 0.00 0.00 34.95 34.44 2cql s ARG 54 CO -0.19 0.21 -0.11 -1.17 0.02 0.00 0.00 175.30 174.06 2cql s LEU 55 N -1.55 2.82 -0.24 2.53 2.96 -0.74 -2.01 118.68 122.45 2cql s LEU 55 Ca -0.00 -0.29 -0.15 0.00 -0.22 0.00 0.00 54.13 53.47 2cql s LEU 55 Cb -0.09 -1.65 -0.04 0.00 0.50 0.00 0.00 46.19 44.91 2cql s LEU 55 CO 0.02 0.16 0.37 -0.60 -1.32 0.00 0.00 176.35 174.98 2cql s ARG 56 N 0.38 4.07 -0.22 1.98 3.52 -0.04 0.10 118.95 128.75 2cql s ARG 56 Ca -0.09 0.07 -0.06 0.00 -0.13 0.00 0.00 55.73 55.52 2cql s ARG 56 Cb -0.16 -3.61 -0.03 0.00 -1.56 0.00 0.00 34.95 29.60 2cql s ARG 56 CO 0.05 -0.17 0.03 0.08 -0.81 0.00 0.00 175.30 174.48 2cql s VAL 57 N 1.74 4.12 0.05 7.11 1.01 0.10 -2.01 120.40 132.52 2cql s VAL 57 Ca 0.16 -0.25 0.04 0.00 0.00 0.00 0.00 61.98 61.93 2cql s VAL 57 Cb -0.15 -2.89 -0.02 0.00 0.00 0.00 0.00 36.38 33.31 2cql s VAL 57 CO 0.09 0.39 -0.12 -0.62 0.00 0.00 0.00 175.10 174.84 2cql s ASP 58 N 1.28 1.38 0.26 3.32 -1.08 0.13 -2.05 116.67 119.91 2cql s ASP 58 Ca 0.04 -0.52 0.02 0.00 -0.52 0.00 0.00 52.55 51.57 2cql s ASP 58 Cb -0.15 -0.05 -0.05 0.00 -1.46 0.00 0.00 42.92 41.22 2cql s ASP 58 CO 0.02 -0.07 0.08 -0.75 0.52 0.00 0.00 175.17 174.97 2cql s LYS 59 N -1.41 1.40 -0.49 4.34 2.20 -1.26 -1.41 119.74 123.12 2cql s LYS 59 Ca -0.03 -1.75 -0.46 0.00 -0.36 0.00 0.00 55.97 53.37 2cql s LYS 59 Cb -0.09 -0.35 -0.20 0.00 -1.51 0.00 0.00 37.83 35.68 2cql s LYS 59 CO 0.01 -0.25 1.66 0.91 -0.36 0.00 0.00 175.35 177.32 2cql n TRP 60 N -0.46 1.65 -2.01 4.03 7.02 -1.26 -4.75 117.44 121.66 2cql n TRP 60 Ca -0.01 1.08 -0.32 0.00 -1.02 0.00 0.00 57.50 57.23 2cql n TRP 60 Cb 0.66 -2.21 -0.04 0.00 -2.42 0.00 0.00 31.31 27.30 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 3.39 1.69 0.00 -5.99 0.51 -1.26 -4.58 118.94 112.71 2cql s TRP 61 Ca 1.06 0.78 0.00 0.00 -2.12 0.00 0.00 56.10 55.81 2cql s TRP 61 Cb -1.48 -4.03 0.00 0.00 -0.81 0.00 0.00 33.47 27.15 2cql s TRP 61 CO 0.79 -2.04 0.00 0.41 -0.51 0.00 0.00 176.95 175.60 2cql n GLY 62 N 6.27 0.66 3.36 0.98 0.00 -1.26 -4.87 105.19 110.33 2cql n GLY 62 Ca 0.31 0.42 -0.28 0.00 0.00 0.00 0.00 46.02 46.46 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 -1.69 -1.27 1.61 4.13 -1.26 -4.90 115.26 111.88 2cql n ASN 63 Ca 0.00 -1.18 -0.05 0.00 1.68 0.00 0.00 54.58 55.02 2cql n ASN 63 Cb 0.00 -0.95 0.06 0.00 -1.54 0.00 0.00 39.78 37.35 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 -4.49 1.50 0.17 3.52 1.74 -1.26 -4.07 116.66 113.77 2cql n ARG 64 Ca 0.15 -0.87 0.04 0.00 -0.77 0.00 0.00 57.85 56.40 2cql n ARG 64 Cb 0.55 -1.41 0.21 0.00 -1.02 0.00 0.00 32.46 30.80 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 0.44 0.00 -0.16 5.56 1.63 -1.93 -3.11 116.57 119.00 2cql h LYS 65 Ca 0.15 0.00 0.05 0.00 -0.85 0.00 0.00 60.65 60.00 2cql h LYS 65 Cb 1.43 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 33.05 2cql h LYS 65 CO 0.29 0.44 0.14 1.05 -3.45 0.00 0.00 179.45 177.91 2cql h GLU 66 N 0.00 0.00 0.03 1.90 4.11 -1.88 -2.02 114.58 116.73 2cql h GLU 66 Ca -0.00 0.00 -0.00 0.00 0.07 0.00 0.00 59.36 59.42 2cql h GLU 66 Cb 1.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.35 2cql h GLU 66 CO 0.06 0.00 -0.02 1.25 0.07 0.00 0.00 179.01 180.37 2cql h LEU 67 N 0.00 -0.04 -0.31 3.06 5.85 -1.88 0.12 115.31 122.11 2cql h LEU 67 Ca 0.08 -0.01 -0.11 0.00 0.84 0.00 0.00 57.88 58.68 2cql h LEU 67 Cb 0.36 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.39 2cql h LEU 67 CO -0.00 -0.02 -0.22 0.00 -0.34 0.00 0.00 178.44 177.86 2cql h ALA 68 N 0.92 0.45 -0.70 1.25 0.00 -1.59 -2.14 119.26 117.45 2cql h ALA 68 Ca -0.00 -0.37 0.01 0.00 0.00 0.00 0.00 54.91 54.55 2cql h ALA 68 Cb 0.04 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 2cql h ALA 68 CO 0.01 0.41 0.46 1.15 0.00 0.00 0.00 179.25 181.28 2cql h THR 69 N 0.46 1.17 -0.49 0.00 2.02 -1.27 -2.09 112.91 112.71 2cql h THR 69 Ca 0.06 -0.32 -0.11 0.00 0.77 0.00 0.00 66.41 66.81 2cql h THR 69 Cb 0.77 0.15 -0.02 0.00 -1.74 0.00 0.00 68.15 67.31 2cql h THR 69 CO 0.06 0.17 -0.14 0.58 0.37 0.00 0.00 175.52 176.56 2cql h VAL 70 N 0.94 1.27 -0.98 3.16 2.07 -0.72 -2.12 116.25 119.85 2cql h VAL 70 Ca 0.26 -1.27 0.01 0.00 0.82 0.00 0.00 66.70 66.52 2cql h VAL 70 Cb -0.09 1.04 -0.05 0.00 -1.52 0.00 0.00 31.29 30.67 2cql h VAL 70 CO -0.06 0.44 0.65 0.03 0.02 0.00 0.00 177.57 178.65 2cql h ARG 71 N 0.82 1.29 0.05 1.57 2.47 -0.93 0.28 114.38 119.93 2cql h ARG 71 Ca 0.13 -0.08 -0.00 0.00 -1.26 0.00 0.00 59.98 58.77 2cql h ARG 71 Cb 0.68 -0.29 0.00 0.00 -1.65 0.00 0.00 29.97 28.71 2cql h ARG 71 CO 0.05 0.85 -0.03 1.15 0.56 0.00 0.00 179.97 182.55 2cql h THR 72 N 1.32 1.26 -0.30 2.04 2.02 -1.22 -1.99 112.91 116.05 2cql h THR 72 Ca 0.36 -1.13 -0.00 0.00 0.77 0.00 0.00 66.41 66.41 2cql h THR 72 Cb -0.14 1.99 -0.01 0.00 -1.74 0.00 0.00 68.15 68.25 2cql h THR 72 CO -0.08 0.28 0.18 0.40 0.37 0.00 0.00 175.52 176.66 2cql h ILE 73 N -0.59 1.11 -0.86 3.11 2.04 -1.22 -2.01 117.51 119.09 2cql h ILE 73 Ca -0.01 -0.27 0.03 0.00 1.00 0.00 0.00 64.86 65.61 2cql h ILE 73 Cb 0.51 0.75 -0.05 0.00 -0.74 0.00 0.00 36.82 37.30 2cql h ILE 73 CO 0.01 0.11 0.56 0.00 0.00 0.00 0.00 178.15 178.83 2cql h SER 75 N 1.10 1.13 0.08 0.00 0.87 -1.03 -0.14 113.55 115.55 2cql h SER 75 Ca 0.33 -0.11 -0.00 0.00 -1.23 0.00 0.00 61.79 60.78 2cql h SER 75 Cb -0.03 -0.29 0.00 0.00 -0.44 0.00 0.00 62.40 61.64 2cql h SER 75 CO -0.10 0.92 -0.04 0.45 -0.53 0.00 0.00 176.83 177.53 2cql h HIS 76 N 1.25 -0.10 -0.09 2.24 -0.00 -0.73 0.12 115.15 117.84 2cql h HIS 76 Ca 0.31 -0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.68 2cql h HIS 76 Cb 0.06 0.03 -0.00 0.00 -0.00 0.00 0.00 27.41 27.50 2cql h HIS 76 CO 0.01 0.11 0.06 0.28 -0.00 0.00 0.00 177.93 178.39 2cql h VAL 77 N -0.30 1.05 -0.66 2.45 2.07 -1.19 -1.74 116.25 117.94 2cql h VAL 77 Ca -0.01 -0.12 -0.01 0.00 0.82 0.00 0.00 66.70 67.38 2cql h VAL 77 Cb 0.25 0.96 -0.03 0.00 -1.52 0.00 0.00 31.29 30.96 2cql h VAL 77 CO 0.02 0.04 0.38 1.56 0.02 0.00 0.00 177.57 179.59 2cql h GLN 78 N 0.10 0.90 -0.47 1.57 1.08 -1.01 -2.11 115.11 115.17 2cql h GLN 78 Ca 0.03 -0.09 0.01 0.00 -1.45 0.00 0.00 58.65 57.15 2cql h GLN 78 Cb 0.02 -0.18 -0.02 0.00 -0.05 0.00 0.00 27.48 27.24 2cql h GLN 78 CO -0.01 0.66 0.31 -0.97 -0.95 0.00 0.00 178.83 177.87 2cql h ASN 79 N 0.89 0.52 -0.26 1.46 -1.24 -0.53 -1.95 115.58 114.48 2cql h ASN 79 Ca 0.23 -0.01 -0.09 0.00 0.71 0.00 0.00 56.30 57.14 2cql h ASN 79 Cb 0.00 -0.13 -0.01 0.00 0.73 0.00 0.00 38.32 38.92 2cql h ASN 79 CO -0.04 0.38 -0.20 0.24 -1.29 0.00 0.00 177.43 176.51 2cql h MET 80 N 0.62 0.60 -0.30 6.67 2.86 -0.69 -1.88 114.93 122.81 2cql h MET 80 Ca 0.18 -0.29 0.01 0.00 -2.06 0.00 0.00 59.70 57.53 2cql h MET 80 Cb -0.04 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.60 2cql h MET 80 CO -0.04 0.88 0.19 0.82 1.06 0.00 0.00 176.91 179.82 2cql h ILE 81 N 0.32 1.06 -0.62 -1.22 2.04 -0.86 0.52 117.51 118.74 2cql h ILE 81 Ca 0.05 -0.13 -0.03 0.00 1.00 0.00 0.00 64.86 65.74 2cql h ILE 81 Cb 0.75 0.64 -0.03 0.00 -0.74 0.00 0.00 36.82 37.44 2cql h ILE 81 CO 0.05 0.07 0.25 0.11 0.00 0.00 0.00 178.15 178.64 2cql h LYS 82 N 0.38 0.92 -0.28 2.37 6.56 -1.38 0.23 116.57 125.37 2cql h LYS 82 Ca 0.11 -0.16 -0.09 0.00 -1.06 0.00 0.00 60.65 59.45 2cql h LYS 82 Cb -0.03 -0.15 -0.01 0.00 -0.57 0.00 0.00 32.23 31.47 2cql h LYS 82 CO -0.04 0.77 -0.19 0.78 -2.06 0.00 0.00 179.45 178.72 2cql h GLY 83 N 0.86 0.55 1.23 3.86 0.00 -1.01 1.18 103.07 109.74 2cql h GLY 83 Ca 0.21 -0.42 0.00 0.00 0.00 0.00 0.00 47.33 47.12 2cql h GLY 83 CO -0.02 0.38 -0.38 3.33 0.00 0.00 0.00 176.54 179.86 2cql n VAL 84 N -4.16 0.00 0.17 4.60 0.24 0.15 -0.66 118.33 118.67 2cql n VAL 84 Ca 0.00 -0.00 0.05 0.00 -2.04 0.00 0.00 64.34 62.35 2cql n VAL 84 Cb 0.37 0.07 -0.07 0.00 -1.47 0.00 0.00 33.84 32.74 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 -1.49 0.00 -0.02 3.34 -2.24 0.79 -0.05 114.28 114.61 2cql n THR 85 Ca 0.06 -0.25 -0.03 0.00 -2.27 0.00 0.00 64.05 61.56 2cql n THR 85 Cb 0.34 0.53 -0.02 0.00 -2.10 0.00 0.00 70.33 69.08 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 -1.63 2.76 0.00 3.22 4.77 0.40 -4.91 117.00 121.62 2cql n LEU 86 Ca -0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 56.01 55.96 2cql n LEU 86 Cb 0.23 -0.14 0.00 0.00 -2.33 0.00 0.00 43.42 41.18 2cql n LEU 86 CO 0.21 0.53 0.00 0.61 -1.33 0.00 0.00 177.39 177.41 2cql n GLY 87 N 3.26 1.39 3.56 -0.72 0.00 0.16 -4.92 105.19 107.92 2cql n GLY 87 Ca -0.07 -2.21 -0.39 0.00 0.00 0.00 0.00 46.02 43.34 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 0.00 6.19 -0.35 1.61 0.15 -1.26 -4.64 113.70 115.40 2cql s SER 88 Ca 0.00 -0.99 -0.06 0.00 0.70 0.00 0.00 55.95 55.60 2cql s SER 88 Cb 0.00 -2.56 0.20 0.00 -1.71 0.00 0.00 66.02 61.95 2cql s SER 88 CO 0.00 -1.78 1.04 -0.83 1.20 0.00 0.00 173.24 172.87 2cql s GLY 89 N 5.13 -1.73 -0.51 9.45 0.00 -1.26 -5.11 107.32 113.28 2cql s GLY 89 Ca 0.47 0.75 -0.27 0.00 0.00 0.00 0.00 44.72 45.66 2cql s GLY 89 CO -0.00 4.25 1.80 2.56 0.00 0.00 0.00 173.10 181.71 2cql s PRO 90 N 1.34 2.91 0.00 2.90 0.04 -1.26 -4.71 135.00 136.22 2cql s PRO 90 Ca 0.21 0.88 0.00 0.00 0.04 0.00 0.00 61.00 62.12 2cql s PRO 90 Cb 0.08 -4.30 0.00 0.00 0.04 0.00 0.00 34.50 30.32 2cql s PRO 90 CO -0.12 -2.38 0.00 0.43 0.04 0.00 0.00 177.00 174.98 2cql n SER 91 N 11.70 2.99 -3.32 6.66 7.64 -1.26 -5.13 113.62 132.89 2cql n SER 91 Ca 0.21 0.00 -0.04 0.00 1.01 0.00 0.00 58.87 60.05 2cql n SER 91 Cb 0.50 0.00 0.02 0.00 -1.01 0.00 0.00 64.21 63.72 2cql n SER 91 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 2cql s SER 92 N -3.96 -0.01 0.00 6.43 1.04 -1.26 -5.37 113.70 110.57 2cql s SER 92 Ca 0.00 -0.74 0.00 0.00 0.48 0.00 0.00 55.95 55.69 2cql s SER 92 Cb 0.00 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.68 2cql s SER 92 CO 0.00 -1.11 0.00 0.61 0.98 0.00 0.00 173.24 173.72