#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 4.60 1.02 1.61 0.01 -1.26 -5.05 113.70 114.63 2cql s SER -5 Ca 0.00 -0.26 -0.19 0.00 1.31 0.00 0.00 55.95 56.81 2cql s SER -5 Cb 0.00 -0.26 -0.06 0.00 0.21 0.00 0.00 66.02 65.91 2cql s SER -5 CO 0.00 -1.67 -0.54 -1.54 0.41 0.00 0.00 173.24 169.90 2cql n SER -4 N -2.71 -3.47 -4.23 2.44 3.41 -1.26 -4.91 113.62 102.90 2cql n SER -4 Ca 0.13 0.09 -0.42 0.00 -0.26 0.00 0.00 58.87 58.41 2cql n SER -4 Cb 0.60 -0.84 -0.07 0.00 -0.26 0.00 0.00 64.21 63.64 2cql n SER -4 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 2cql s GLY -3 N -1.43 2.20 0.83 5.00 0.00 -1.26 -5.07 107.32 107.58 2cql s GLY -3 Ca 0.47 -2.75 -0.08 0.00 0.00 0.00 0.00 44.72 42.36 2cql s GLY -3 CO 0.71 1.14 1.15 -1.35 0.00 0.00 0.00 173.10 174.75 2cql s SER -2 N 2.45 3.81 1.08 1.64 1.04 -1.26 -5.05 113.70 117.41 2cql s SER -2 Ca 0.09 -0.03 -0.14 0.00 0.48 0.00 0.00 55.95 56.35 2cql s SER -2 Cb -0.24 -0.21 0.16 0.00 0.10 0.00 0.00 66.02 65.83 2cql s SER -2 CO -0.02 -2.25 0.56 -1.54 0.98 0.00 0.00 173.24 170.98 2cql n SER -1 N -3.27 -1.74 -4.16 7.02 3.41 -1.26 -4.85 113.62 108.78 2cql n SER -1 Ca 0.15 0.03 -0.40 0.00 -0.26 0.00 0.00 58.87 58.39 2cql n SER -1 Cb 0.60 -1.18 -0.03 0.00 -0.26 0.00 0.00 64.21 63.35 2cql n SER -1 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2cql n GLY 0 N 1.36 4.33 0.31 5.00 0.00 -1.26 -4.90 105.19 110.04 2cql n GLY 0 Ca 0.04 -2.61 0.24 0.00 0.00 0.00 0.00 46.02 43.69 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 2.25 -0.06 -3.49 1.61 0.00 -1.26 -4.16 117.12 112.00 2cql n MET 1 Ca 0.24 1.36 -0.38 0.00 0.00 0.00 0.00 57.70 58.91 2cql n MET 1 Cb 0.37 -2.32 -0.06 0.00 0.00 0.00 0.00 33.22 31.22 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 -5.64 4.01 -0.01 3.17 2.20 -1.26 -4.97 119.74 117.23 2cql s LYS 2 Ca -0.10 0.35 0.16 0.00 -0.36 0.00 0.00 55.97 56.02 2cql s LYS 2 Cb 0.31 -3.28 -0.21 0.00 -1.51 0.00 0.00 37.83 33.13 2cql s LYS 2 CO 0.74 0.55 0.51 -2.37 -0.36 0.00 0.00 175.35 174.42 2cql n THR 3 N 2.36 0.00 -1.66 3.43 5.66 -1.26 -4.82 114.28 117.99 2cql n THR 3 Ca -0.13 -0.25 -0.48 0.00 -3.05 0.00 0.00 64.05 60.14 2cql n THR 3 Cb 0.52 0.57 -0.05 0.00 -1.55 0.00 0.00 70.33 69.82 2cql n THR 3 CO 0.00 0.00 0.00 -0.38 -3.05 0.00 0.00 175.07 171.64 2cql n ILE 4 N -1.71 0.14 -3.83 1.09 5.41 -1.26 -4.93 119.36 114.26 2cql n ILE 4 Ca 0.00 -0.03 -0.03 0.00 1.00 0.00 0.00 62.75 63.69 2cql n ILE 4 Cb 0.33 -1.48 0.01 0.00 -0.71 0.00 0.00 39.64 37.78 2cql n ILE 4 CO 0.00 0.00 0.00 -1.48 0.00 0.00 0.00 176.55 175.07 2cql s LEU 5 N 1.66 -0.06 0.02 1.39 2.34 -1.26 -5.08 118.68 117.70 2cql s LEU 5 Ca 0.84 -0.60 0.08 0.00 0.06 0.00 0.00 54.13 54.50 2cql s LEU 5 Cb -0.74 2.14 -0.03 0.00 -0.56 0.00 0.00 46.19 47.00 2cql s LEU 5 CO 0.44 -0.99 -0.23 -0.55 -1.06 0.00 0.00 176.35 173.96 2cql s SER 6 N -3.22 3.41 0.31 1.48 0.15 -1.26 -5.14 113.70 109.44 2cql s SER 6 Ca 0.18 -0.49 0.07 0.00 0.70 0.00 0.00 55.95 56.41 2cql s SER 6 Cb -0.02 -0.44 -0.02 0.00 -1.71 0.00 0.00 66.02 63.83 2cql s SER 6 CO 0.04 0.28 0.38 0.20 1.20 0.00 0.00 173.24 175.34 2cql s ASN 7 N -1.15 5.79 0.02 5.45 0.01 -1.26 -5.00 114.94 118.81 2cql s ASN 7 Ca 0.12 -0.24 -0.05 0.00 -0.71 0.00 0.00 52.86 51.98 2cql s ASN 7 Cb -0.10 -1.26 -0.05 0.00 0.41 0.00 0.00 41.25 40.25 2cql s ASN 7 CO 0.02 -0.32 0.26 -1.58 -1.51 0.00 0.00 177.10 173.97 2cql s GLN 8 N -4.07 3.55 0.11 -0.60 0.74 -0.80 -4.95 119.66 113.63 2cql s GLN 8 Ca 0.41 -0.15 0.10 0.00 0.05 0.00 0.00 55.36 55.76 2cql s GLN 8 Cb -0.08 -3.05 -0.04 0.00 1.10 0.00 0.00 33.01 30.94 2cql s GLN 8 CO 0.29 0.63 -0.22 0.95 -0.55 0.00 0.00 175.29 176.39 2cql s THR 9 N -1.36 2.55 0.09 -0.34 -4.23 -1.26 -0.06 115.64 111.02 2cql s THR 9 Ca 0.30 -1.56 0.09 0.00 -1.18 0.00 0.00 61.69 59.33 2cql s THR 9 Cb -0.13 -2.13 -0.04 0.00 1.34 0.00 0.00 72.50 71.55 2cql s THR 9 CO 0.19 0.15 -0.20 -0.69 -0.54 0.00 0.00 174.62 173.53 2cql s VAL 10 N -1.06 2.71 -0.03 2.29 1.01 0.28 -4.92 120.40 120.70 2cql s VAL 10 Ca 0.15 -1.43 0.02 0.00 0.00 0.00 0.00 61.98 60.72 2cql s VAL 10 Cb -0.10 -2.20 -0.03 0.00 0.00 0.00 0.00 36.38 34.05 2cql s VAL 10 CO 0.07 0.19 -0.05 -0.62 0.00 0.00 0.00 175.10 174.70 2cql s ASP 11 N -1.85 4.80 -0.02 3.32 2.15 -1.26 -1.66 116.67 122.14 2cql s ASP 11 Ca 0.16 -0.05 0.04 0.00 0.43 0.00 0.00 52.55 53.13 2cql s ASP 11 Cb -0.10 -1.20 -0.01 0.00 -0.30 0.00 0.00 42.92 41.31 2cql s ASP 11 CO 0.08 0.31 -0.15 -0.63 -0.17 0.00 0.00 175.17 174.61 2cql s ILE 12 N -0.95 1.24 0.00 4.11 1.01 -0.63 -4.97 121.20 121.00 2cql s ILE 12 Ca 0.16 -0.65 0.00 0.00 0.00 0.00 0.00 60.65 60.16 2cql s ILE 12 Cb -0.11 -1.05 0.00 0.00 0.01 0.00 0.00 42.46 41.31 2cql s ILE 12 CO 0.06 0.35 0.00 -0.81 0.00 0.00 0.00 174.94 174.54 2cql n PRO 13 N 2.85 -0.02 -0.00 2.79 -0.04 -1.26 -4.44 135.00 134.88 2cql n PRO 13 Ca -0.16 0.00 0.05 0.00 -0.04 0.00 0.00 63.50 63.36 2cql n PRO 13 Cb 0.54 0.00 -0.07 0.00 -0.04 0.00 0.00 33.50 33.93 2cql n PRO 13 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 2cql n GLU 14 N -0.76 1.56 -0.25 0.54 0.28 -1.26 -4.42 120.64 116.33 2cql n GLU 14 Ca 0.00 -0.06 0.08 0.00 -0.16 0.00 0.00 57.16 57.02 2cql n GLU 14 Cb 0.00 -1.15 0.21 0.00 1.43 0.00 0.00 31.44 31.93 2cql n GLU 14 CO 0.00 0.00 0.00 0.27 -0.16 0.00 0.00 177.13 177.24 2cql n ASN 15 N -1.63 2.60 -4.09 -1.84 6.94 -1.26 -4.87 115.26 111.11 2cql n ASN 15 Ca -0.00 -2.00 -0.20 0.00 -0.02 0.00 0.00 54.58 52.35 2cql n ASN 15 Cb 0.23 -0.33 -0.14 0.00 -2.36 0.00 0.00 39.78 37.19 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 -1.35 0.97 -0.16 3.53 1.01 -1.26 -4.52 120.40 118.61 2cql s VAL 16 Ca 0.32 -0.69 -0.01 0.00 0.00 0.00 0.00 61.98 61.61 2cql s VAL 16 Cb 0.17 -0.84 -0.01 0.00 0.00 0.00 0.00 36.38 35.70 2cql s VAL 16 CO 0.22 0.15 -0.13 -1.81 0.00 0.00 0.00 175.10 173.53 2cql s ASP 17 N -0.62 3.85 -0.10 3.32 1.01 -0.64 -4.80 116.67 118.70 2cql s ASP 17 Ca 0.03 -0.43 0.04 0.00 0.71 0.00 0.00 52.55 52.90 2cql s ASP 17 Cb -0.06 -1.61 0.00 0.00 1.01 0.00 0.00 42.92 42.27 2cql s ASP 17 CO 0.00 0.08 -0.23 -0.63 0.21 0.00 0.00 175.17 174.60 2cql s ILE 18 N 0.85 2.02 -0.09 0.77 1.09 -1.26 0.62 121.20 125.20 2cql s ILE 18 Ca -0.04 -1.00 0.01 0.00 -1.10 0.00 0.00 60.65 58.53 2cql s ILE 18 Cb -0.15 -1.75 -0.02 0.00 -1.06 0.00 0.00 42.46 39.48 2cql s ILE 18 CO -0.00 0.55 -0.11 -0.89 -0.10 0.00 0.00 174.94 174.39 2cql s THR 19 N 0.35 3.30 -0.20 2.92 2.01 0.11 -4.97 115.64 119.16 2cql s THR 19 Ca -0.19 -0.61 -0.02 0.00 0.31 0.00 0.00 61.69 61.18 2cql s THR 19 Cb -0.18 -2.35 -0.01 0.00 0.01 0.00 0.00 72.50 69.98 2cql s THR 19 CO 0.09 0.56 -0.08 -0.76 -0.69 0.00 0.00 174.62 173.74 2cql s LEU 20 N -0.32 2.77 -0.34 4.42 1.43 -1.26 -0.25 118.68 125.13 2cql s LEU 20 Ca 0.03 -0.41 0.01 0.00 -1.03 0.00 0.00 54.13 52.74 2cql s LEU 20 Cb -0.13 -1.68 0.11 0.00 0.03 0.00 0.00 46.19 44.52 2cql s LEU 20 CO 0.03 0.02 0.11 -0.54 0.23 0.00 0.00 176.35 176.20 2cql s LYS 21 N 1.20 1.02 4.45 1.70 1.02 -0.55 -5.01 119.74 123.57 2cql s LYS 21 Ca 0.02 -1.45 0.00 0.00 0.02 0.00 0.00 55.97 54.56 2cql s LYS 21 Cb -0.14 -2.37 0.00 0.00 -0.52 0.00 0.00 37.83 34.80 2cql s LYS 21 CO -0.03 -1.01 0.00 0.41 -0.92 0.00 0.00 175.35 173.81 2cql n GLY 22 N 4.46 0.76 0.43 -3.33 0.00 -1.26 -1.09 105.19 105.16 2cql n GLY 22 Ca 0.01 0.48 0.08 0.00 0.00 0.00 0.00 46.02 46.59 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 1.79 -5.11 1.61 5.12 -1.26 -4.99 116.66 113.83 2cql n ARG 23 Ca 0.00 -2.78 -0.32 0.00 -1.93 0.00 0.00 57.85 52.82 2cql n ARG 23 Cb 0.00 -1.63 -0.17 0.00 -1.16 0.00 0.00 32.46 29.50 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 -2.94 2.06 -0.28 0.55 2.01 -0.25 -0.69 115.64 116.11 2cql s THR 24 Ca 0.36 -1.01 -0.08 0.00 0.31 0.00 0.00 61.69 61.27 2cql s THR 24 Cb 0.32 -1.79 -0.02 0.00 0.01 0.00 0.00 72.50 71.02 2cql s THR 24 CO 0.03 0.56 0.11 -0.69 -0.69 0.00 0.00 174.62 173.94 2cql s VAL 25 N 0.44 4.50 -0.15 3.82 1.01 0.37 -1.49 120.40 128.91 2cql s VAL 25 Ca -0.17 -0.25 -0.04 0.00 0.00 0.00 0.00 61.98 61.52 2cql s VAL 25 Cb -0.17 -3.19 -0.03 0.00 0.00 0.00 0.00 36.38 32.98 2cql s VAL 25 CO 0.07 0.22 -0.02 -0.63 0.00 0.00 0.00 175.10 174.74 2cql s ILE 26 N 1.62 4.08 -0.07 2.22 1.01 0.65 -0.20 121.20 130.52 2cql s ILE 26 Ca 0.06 -0.30 0.05 0.00 0.00 0.00 0.00 60.65 60.46 2cql s ILE 26 Cb -0.16 -2.78 -0.00 0.00 0.01 0.00 0.00 42.46 39.52 2cql s ILE 26 CO 0.05 0.51 -0.22 -0.69 0.00 0.00 0.00 174.94 174.59 2cql s VAL 27 N 0.13 1.86 -0.07 2.92 1.01 0.21 0.05 120.40 126.51 2cql s VAL 27 Ca 0.00 -0.93 0.04 0.00 0.00 0.00 0.00 61.98 61.09 2cql s VAL 27 Cb -0.13 -1.59 -0.00 0.00 0.00 0.00 0.00 36.38 34.65 2cql s VAL 27 CO 0.02 0.52 -0.21 -0.75 0.00 0.00 0.00 175.10 174.68 2cql s LYS 28 N 0.12 2.46 0.13 2.72 2.20 0.20 -0.45 119.74 127.12 2cql s LYS 28 Ca -0.10 -0.75 0.00 0.00 -0.36 0.00 0.00 55.97 54.77 2cql s LYS 28 Cb -0.15 -1.96 -0.04 0.00 -1.51 0.00 0.00 37.83 34.17 2cql s LYS 28 CO 0.05 0.20 0.02 0.20 -0.36 0.00 0.00 175.35 175.47 2cql s GLY 29 N 0.24 0.98 0.00 5.54 0.00 0.62 -1.62 107.32 113.08 2cql s GLY 29 Ca -0.12 -1.47 0.12 0.00 0.00 0.00 0.00 44.72 43.25 2cql s GLY 29 CO 0.06 -1.42 1.16 -1.55 0.00 0.00 0.00 173.10 171.35 2cql n PRO 30 N -0.11 0.49 0.00 2.90 -0.04 -1.02 -1.87 135.00 135.35 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 -1.40 0.00 0.00 -0.04 0.00 0.00 33.50 32.69 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 -0.90 5.26 0.00 0.54 5.12 0.38 -5.02 116.66 122.05 2cql n ARG 31 Ca 0.09 -0.11 0.00 0.00 -1.93 0.00 0.00 57.85 55.91 2cql n ARG 31 Cb 0.04 -0.60 0.00 0.00 -1.16 0.00 0.00 32.46 30.74 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 0.78 0.28 3.12 -0.13 0.00 -0.78 -4.88 105.19 103.58 2cql n GLY 32 Ca 0.00 -1.35 -0.28 0.00 0.00 0.00 0.00 46.02 44.38 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 -1.89 1.58 -0.02 2.61 2.01 -1.26 -0.28 115.64 118.39 2cql s THR 33 Ca 0.00 -0.74 0.02 0.00 0.31 0.00 0.00 61.69 61.28 2cql s THR 33 Cb 0.00 -1.39 0.00 0.00 0.01 0.00 0.00 72.50 71.12 2cql s THR 33 CO 0.00 0.45 -0.07 -0.76 -0.69 0.00 0.00 174.62 173.56 2cql s LEU 34 N 0.50 1.79 0.06 4.42 1.43 0.41 -5.01 118.68 122.28 2cql s LEU 34 Ca -0.16 -0.13 0.01 0.00 -1.03 0.00 0.00 54.13 52.81 2cql s LEU 34 Cb -0.17 -0.41 -0.03 0.00 0.03 0.00 0.00 46.19 45.61 2cql s LEU 34 CO 0.06 0.05 -0.05 0.00 0.23 0.00 0.00 176.35 176.64 2cql s ARG 35 N 0.18 0.60 -0.01 1.70 1.70 -1.26 0.66 118.95 122.53 2cql s ARG 35 Ca -0.02 -1.04 0.01 0.00 -0.47 0.00 0.00 55.73 54.21 2cql s ARG 35 Cb -0.07 -0.04 -0.00 0.00 -0.57 0.00 0.00 34.95 34.27 2cql s ARG 35 CO -0.00 -0.04 -0.04 0.50 -1.08 0.00 0.00 175.30 174.64 2cql s ARG 36 N -2.93 0.35 -0.20 3.89 6.06 0.72 -4.99 118.95 121.85 2cql s ARG 36 Ca 0.00 -0.13 -0.06 0.00 -2.50 0.00 0.00 55.73 53.04 2cql s ARG 36 Cb -0.00 -0.35 -0.03 0.00 0.06 0.00 0.00 34.95 34.62 2cql s ARG 36 CO -0.04 0.07 0.04 0.34 -2.50 0.00 0.00 175.30 173.20 2cql s ASP 37 N 0.01 5.21 -0.22 -2.12 -1.08 -1.26 -0.48 116.67 116.73 2cql s ASP 37 Ca 0.00 -0.09 0.12 0.00 -0.52 0.00 0.00 52.55 52.07 2cql s ASP 37 Cb -0.03 -1.90 0.44 0.00 -1.46 0.00 0.00 42.92 39.98 2cql s ASP 37 CO -0.00 0.09 1.20 0.49 0.52 0.00 0.00 175.17 177.47 2cql n PHE 38 N 4.05 1.09 -0.01 -5.34 3.72 0.13 -4.80 117.46 116.30 2cql n PHE 38 Ca -0.17 -1.71 -0.13 0.00 -0.05 0.00 0.00 57.45 55.40 2cql n PHE 38 Cb 0.52 -0.27 -0.10 0.00 -0.94 0.00 0.00 39.48 38.69 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 1.55 -0.03 -1.06 4.37 -1.24 -1.94 -3.13 115.58 114.10 2cql h ASN 39 Ca 0.10 -0.57 0.31 0.00 0.71 0.00 0.00 56.30 56.84 2cql h ASN 39 Cb 1.30 0.01 -0.04 0.00 0.73 0.00 0.00 38.32 40.32 2cql h ASN 39 CO 0.30 0.58 1.03 1.12 -1.29 0.00 0.00 177.43 179.16 2cql h HIS 40 N -0.66 0.00 -3.07 0.67 2.07 -1.94 -3.37 115.15 108.86 2cql h HIS 40 Ca -0.00 0.00 -0.62 0.00 -2.85 0.00 0.00 60.37 56.90 2cql h HIS 40 Cb 0.60 0.00 -0.10 0.00 2.57 0.00 0.00 27.41 30.48 2cql h HIS 40 CO 0.13 0.00 -0.46 0.42 -3.07 0.00 0.00 177.93 174.95 2cql s ILE 41 N -4.61 5.42 -1.21 6.12 1.01 -1.18 -5.02 121.20 121.73 2cql s ILE 41 Ca -0.04 0.26 -0.07 0.00 0.00 0.00 0.00 60.65 60.80 2cql s ILE 41 Cb 0.18 -3.48 0.22 0.00 0.01 0.00 0.00 42.46 39.39 2cql s ILE 41 CO 0.60 0.49 1.76 0.59 0.00 0.00 0.00 174.94 178.38 2cql n ASN 42 N 3.01 5.74 -3.46 3.58 3.02 -1.26 -4.97 115.26 120.91 2cql n ASN 42 Ca -0.17 -3.24 -0.10 0.00 -0.03 0.00 0.00 54.58 51.05 2cql n ASN 42 Cb 0.53 -1.39 0.03 0.00 -0.61 0.00 0.00 39.78 38.34 2cql n ASN 42 CO 0.00 0.00 0.00 1.33 -2.62 0.00 0.00 177.26 175.97 2cql n VAL 43 N 2.46 0.00 -4.93 2.41 0.24 -1.26 -4.79 118.33 112.45 2cql n VAL 43 Ca 0.36 -0.98 -0.33 0.00 -2.04 0.00 0.00 64.34 61.35 2cql n VAL 43 Cb 0.34 -0.70 -0.15 0.00 -1.47 0.00 0.00 33.84 31.86 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 -3.29 3.11 0.03 7.34 0.41 0.93 -5.02 118.70 122.21 2cql s GLU 44 Ca 0.29 -0.75 0.01 0.00 -0.41 0.00 0.00 54.97 54.11 2cql s GLU 44 Cb -0.02 -2.48 -0.02 0.00 -1.78 0.00 0.00 34.13 29.82 2cql s GLU 44 CO 0.18 0.28 -0.05 -0.51 -0.49 0.00 0.00 175.26 174.68 2cql s LEU 45 N 0.14 2.22 0.04 1.80 1.43 -1.26 0.97 118.68 124.02 2cql s LEU 45 Ca -0.09 -0.47 -0.05 0.00 -1.03 0.00 0.00 54.13 52.49 2cql s LEU 45 Cb -0.15 -0.03 -0.01 0.00 0.03 0.00 0.00 46.19 46.02 2cql s LEU 45 CO 0.05 -0.23 0.08 -0.44 0.23 0.00 0.00 176.35 176.05 2cql s SER 46 N -1.36 0.20 -0.19 2.29 0.01 -0.30 -4.99 113.70 109.36 2cql s SER 46 Ca -0.12 -0.55 -0.07 0.00 1.31 0.00 0.00 55.95 56.52 2cql s SER 46 Cb -0.09 0.22 -0.04 0.00 0.21 0.00 0.00 66.02 66.32 2cql s SER 46 CO -0.00 -0.50 0.06 -0.22 0.41 0.00 0.00 173.24 172.99 2cql s LEU 47 N -2.10 3.73 -0.01 2.44 0.20 -1.26 -1.21 118.68 120.46 2cql s LEU 47 Ca -0.05 0.02 0.07 0.00 0.69 0.00 0.00 54.13 54.85 2cql s LEU 47 Cb -0.01 -1.95 -0.02 0.00 -0.43 0.00 0.00 46.19 43.78 2cql s LEU 47 CO -0.04 0.14 -0.21 -0.76 -0.29 0.00 0.00 176.35 175.18 2cql s LEU 48 N 0.60 2.05 -0.35 -0.68 1.43 -0.80 -4.95 118.68 115.97 2cql s LEU 48 Ca 0.03 -0.40 0.14 0.00 -1.03 0.00 0.00 54.13 52.87 2cql s LEU 48 Cb -0.13 -1.08 0.43 0.00 0.03 0.00 0.00 46.19 45.44 2cql s LEU 48 CO 0.01 0.25 1.27 0.61 0.23 0.00 0.00 176.35 178.73 2cql n GLY 49 N 2.48 1.59 0.11 -3.19 0.00 -1.26 -1.20 105.19 103.72 2cql n GLY 49 Ca -0.15 -0.52 -0.09 0.00 0.00 0.00 0.00 46.02 45.25 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 2.09 0.16 0.00 1.61 3.64 -1.96 -3.40 116.57 118.71 2cql h LYS 50 Ca -0.26 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.11 2cql h LYS 50 Cb 1.27 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 33.05 2cql h LYS 50 CO 0.07 0.10 -0.62 1.63 -2.27 0.00 0.00 179.45 178.36 2cql n LYS 51 N -5.05 0.00 -4.16 1.90 5.02 -1.26 -5.11 118.16 109.50 2cql n LYS 51 Ca -0.03 0.00 -0.10 0.00 -2.02 0.00 0.00 58.31 56.16 2cql n LYS 51 Cb 0.08 -0.71 -0.10 0.00 -0.02 0.00 0.00 35.03 34.28 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 -1.70 0.86 -0.35 1.97 -0.14 -1.26 -5.09 119.74 114.04 2cql s LYS 52 Ca 0.00 -1.38 -0.29 0.00 -1.36 0.00 0.00 55.97 52.94 2cql s LYS 52 Cb 0.00 0.01 -0.07 0.00 -1.68 0.00 0.00 37.83 36.09 2cql s LYS 52 CO 0.00 -0.13 2.29 1.63 -0.76 0.00 0.00 175.35 178.38 2cql n LYS 53 N -0.06 1.47 -4.57 1.68 5.02 -1.26 -4.32 118.16 116.12 2cql n LYS 53 Ca -0.10 0.32 -0.25 0.00 -2.02 0.00 0.00 58.31 56.27 2cql n LYS 53 Cb 0.62 -3.09 -0.14 0.00 -0.02 0.00 0.00 35.03 32.40 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 6.97 1.32 -0.15 1.97 0.52 -0.34 -1.61 118.95 127.63 2cql s ARG 54 Ca 1.03 -0.96 -0.00 0.00 -0.52 0.00 0.00 55.73 55.27 2cql s ARG 54 Cb -0.42 -1.45 -0.01 0.00 0.52 0.00 0.00 34.95 33.59 2cql s ARG 54 CO 0.36 0.36 -0.13 -1.17 0.02 0.00 0.00 175.30 174.74 2cql s LEU 55 N -1.29 2.67 -0.31 2.53 2.96 -0.67 -1.91 118.68 122.66 2cql s LEU 55 Ca 0.07 -0.37 -0.12 0.00 -0.22 0.00 0.00 54.13 53.49 2cql s LEU 55 Cb -0.09 -1.61 -0.03 0.00 0.50 0.00 0.00 46.19 44.96 2cql s LEU 55 CO 0.02 0.12 0.21 -0.60 -1.32 0.00 0.00 176.35 174.79 2cql s ARG 56 N 0.59 3.68 -0.18 1.98 3.52 -0.35 0.10 118.95 128.30 2cql s ARG 56 Ca -0.08 -0.51 -0.07 0.00 -0.13 0.00 0.00 55.73 54.95 2cql s ARG 56 Cb -0.16 -3.72 -0.04 0.00 -1.56 0.00 0.00 34.95 29.47 2cql s ARG 56 CO 0.03 -0.33 0.04 0.08 -0.81 0.00 0.00 175.30 174.32 2cql s VAL 57 N 1.73 4.62 -0.04 7.11 1.01 0.91 -1.15 120.40 134.59 2cql s VAL 57 Ca 0.06 -0.10 0.02 0.00 0.00 0.00 0.00 61.98 61.97 2cql s VAL 57 Cb -0.17 -3.07 0.01 0.00 0.00 0.00 0.00 36.38 33.15 2cql s VAL 57 CO 0.10 0.47 -0.08 -0.62 0.00 0.00 0.00 175.10 174.97 2cql s ASP 58 N 0.33 1.21 0.36 3.32 2.15 0.27 -1.90 116.67 122.43 2cql s ASP 58 Ca 0.02 -0.19 0.08 0.00 0.43 0.00 0.00 52.55 52.89 2cql s ASP 58 Cb -0.13 -0.44 -0.02 0.00 -0.30 0.00 0.00 42.92 42.03 2cql s ASP 58 CO 0.01 0.03 0.32 -0.75 -0.17 0.00 0.00 175.17 174.61 2cql s LYS 59 N 0.46 2.65 0.07 4.34 2.47 -1.26 -0.05 119.74 128.42 2cql s LYS 59 Ca -0.07 -1.38 -0.37 0.00 -1.56 0.00 0.00 55.97 52.59 2cql s LYS 59 Cb -0.11 -2.44 -0.18 0.00 -1.46 0.00 0.00 37.83 33.63 2cql s LYS 59 CO 0.01 -0.01 1.06 0.91 0.16 0.00 0.00 175.35 177.48 2cql n TRP 60 N -1.44 0.75 -2.50 4.03 7.02 -1.26 -4.77 117.44 119.27 2cql n TRP 60 Ca 0.00 0.91 -0.40 0.00 -1.02 0.00 0.00 57.50 56.99 2cql n TRP 60 Cb 0.60 -2.15 -0.03 0.00 -2.42 0.00 0.00 31.31 27.32 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 -0.08 2.28 0.00 -5.99 0.51 -1.26 -4.63 118.94 109.77 2cql s TRP 61 Ca 0.83 -0.15 0.00 0.00 -2.12 0.00 0.00 56.10 54.67 2cql s TRP 61 Cb -1.10 -4.59 0.00 0.00 -0.81 0.00 0.00 33.47 26.97 2cql s TRP 61 CO 0.54 -2.06 0.00 0.41 -0.51 0.00 0.00 176.95 175.33 2cql n GLY 62 N 5.78 1.84 1.60 0.98 0.00 -1.26 -4.80 105.19 109.33 2cql n GLY 62 Ca 0.12 0.24 -0.12 0.00 0.00 0.00 0.00 46.02 46.27 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 -2.61 -1.15 1.61 4.13 -1.26 -4.79 115.26 111.20 2cql n ASN 63 Ca 0.00 -0.34 -0.03 0.00 1.68 0.00 0.00 54.58 55.89 2cql n ASN 63 Cb 0.00 -0.45 0.05 0.00 -1.54 0.00 0.00 39.78 37.84 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 -2.57 1.41 0.13 3.52 0.63 -1.26 -3.94 116.66 114.59 2cql n ARG 64 Ca 0.05 -0.65 0.01 0.00 -0.92 0.00 0.00 57.85 56.34 2cql n ARG 64 Cb 0.23 -1.36 0.03 0.00 0.45 0.00 0.00 32.46 31.81 2cql n ARG 64 CO 0.00 0.00 0.00 -0.22 -2.51 0.00 0.00 177.63 174.90 2cql h LYS 65 N 0.38 0.00 -0.33 -0.14 1.63 -1.93 -3.23 116.57 112.95 2cql h LYS 65 Ca 0.10 0.00 0.09 0.00 -0.85 0.00 0.00 60.65 60.00 2cql h LYS 65 Cb 1.26 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 32.87 2cql h LYS 65 CO 0.21 0.56 0.24 1.05 -3.45 0.00 0.00 179.45 178.05 2cql h GLU 66 N 0.00 0.00 0.04 1.90 4.11 -1.82 -1.03 114.58 117.79 2cql h GLU 66 Ca -0.01 -0.00 -0.00 0.00 0.07 0.00 0.00 59.36 59.42 2cql h GLU 66 Cb 1.40 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.65 2cql h GLU 66 CO 0.07 0.00 -0.02 -0.07 0.07 0.00 0.00 179.01 179.06 2cql h LEU 67 N 0.00 -0.05 -0.57 3.06 4.07 -1.88 -1.95 115.31 117.99 2cql h LEU 67 Ca 0.16 -0.36 -0.02 0.00 0.08 0.00 0.00 57.88 57.73 2cql h LEU 67 Cb 0.62 0.01 -0.03 0.00 1.08 0.00 0.00 40.66 42.35 2cql h LEU 67 CO -0.00 0.34 0.26 0.00 -1.08 0.00 0.00 178.44 177.96 2cql h ALA 68 N 0.49 0.74 -0.88 1.53 0.00 -1.55 -2.20 119.26 117.39 2cql h ALA 68 Ca -0.01 -0.14 0.01 0.00 0.00 0.00 0.00 54.91 54.77 2cql h ALA 68 Cb 0.41 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 17.93 2cql h ALA 68 CO 0.01 0.31 0.58 1.15 0.00 0.00 0.00 179.25 181.30 2cql h THR 69 N 0.78 1.23 -0.51 0.00 2.02 -1.23 -2.19 112.91 113.01 2cql h THR 69 Ca 0.19 -0.43 -0.10 0.00 0.77 0.00 0.00 66.41 66.84 2cql h THR 69 Cb 0.14 -0.06 -0.02 0.00 -1.74 0.00 0.00 68.15 66.47 2cql h THR 69 CO -0.02 0.22 -0.09 0.58 0.37 0.00 0.00 175.52 176.58 2cql h VAL 70 N 1.20 1.26 -0.56 3.16 2.07 -1.01 -0.52 116.25 121.85 2cql h VAL 70 Ca 0.32 -1.21 -0.01 0.00 0.82 0.00 0.00 66.70 66.61 2cql h VAL 70 Cb -0.13 0.97 -0.03 0.00 -1.52 0.00 0.00 31.29 30.59 2cql h VAL 70 CO -0.07 0.43 0.29 0.03 0.02 0.00 0.00 177.57 178.27 2cql h ARG 71 N 0.84 0.80 0.05 1.57 2.47 -0.82 0.39 114.38 119.68 2cql h ARG 71 Ca 0.14 -0.10 -0.00 0.00 -1.26 0.00 0.00 59.98 58.75 2cql h ARG 71 Cb 0.63 -0.15 0.00 0.00 -1.65 0.00 0.00 29.97 28.79 2cql h ARG 71 CO 0.04 0.63 -0.02 1.15 0.56 0.00 0.00 179.97 182.33 2cql h THR 72 N 0.76 1.29 -0.19 2.04 2.02 -1.30 -1.81 112.91 115.72 2cql h THR 72 Ca 0.20 -1.22 -0.00 0.00 0.77 0.00 0.00 66.41 66.15 2cql h THR 72 Cb 0.07 2.08 -0.01 0.00 -1.74 0.00 0.00 68.15 68.56 2cql h THR 72 CO -0.03 0.30 0.12 0.40 0.37 0.00 0.00 175.52 176.68 2cql h ILE 73 N -0.62 1.07 -0.95 3.11 2.04 -1.06 -1.69 117.51 119.42 2cql h ILE 73 Ca -0.01 -0.18 0.01 0.00 1.00 0.00 0.00 64.86 65.68 2cql h ILE 73 Cb 0.54 0.84 -0.05 0.00 -0.74 0.00 0.00 36.82 37.42 2cql h ILE 73 CO 0.01 0.07 0.62 0.00 0.00 0.00 0.00 178.15 178.85 2cql h SER 75 N 1.30 0.92 -0.00 0.00 0.87 -0.97 -0.30 113.55 115.36 2cql h SER 75 Ca 0.35 -0.16 -0.00 0.00 -1.23 0.00 0.00 61.79 60.75 2cql h SER 75 Cb -0.13 -0.24 -0.00 0.00 -0.44 0.00 0.00 62.40 61.59 2cql h SER 75 CO -0.07 0.86 0.00 0.45 -0.53 0.00 0.00 176.83 177.54 2cql h HIS 76 N 0.96 0.00 -0.08 2.24 -0.00 -0.67 0.87 115.15 118.46 2cql h HIS 76 Ca 0.21 -0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.58 2cql h HIS 76 Cb 0.27 -0.00 -0.00 0.00 -0.00 0.00 0.00 27.41 27.68 2cql h HIS 76 CO 0.02 0.26 0.04 0.28 -0.00 0.00 0.00 177.93 178.53 2cql h VAL 77 N -0.26 1.11 -0.77 2.45 2.07 -1.26 -0.42 116.25 119.17 2cql h VAL 77 Ca 0.00 -0.31 -0.01 0.00 0.82 0.00 0.00 66.70 67.20 2cql h VAL 77 Cb 0.26 1.16 -0.04 0.00 -1.52 0.00 0.00 31.29 31.15 2cql h VAL 77 CO 0.00 0.09 0.44 1.56 0.02 0.00 0.00 177.57 179.68 2cql h GLN 78 N 0.02 1.06 -0.35 1.57 1.08 -1.06 -2.20 115.11 115.23 2cql h GLN 78 Ca 0.03 -0.11 -0.07 0.00 -1.45 0.00 0.00 58.65 57.05 2cql h GLN 78 Cb 0.11 -0.21 -0.02 0.00 -0.05 0.00 0.00 27.48 27.31 2cql h GLN 78 CO -0.00 0.77 -0.08 -0.97 -0.95 0.00 0.00 178.83 177.59 2cql h ASN 79 N 1.06 0.57 -0.24 1.46 -1.24 -0.63 -2.44 115.58 114.11 2cql h ASN 79 Ca 0.27 -0.14 -0.02 0.00 0.71 0.00 0.00 56.30 57.12 2cql h ASN 79 Cb 0.00 -0.15 -0.01 0.00 0.73 0.00 0.00 38.32 38.89 2cql h ASN 79 CO -0.05 0.69 0.08 0.24 -1.29 0.00 0.00 177.43 177.10 2cql h MET 80 N 0.55 0.37 0.20 6.67 2.86 -0.52 -1.00 114.93 124.05 2cql h MET 80 Ca 0.10 -0.08 -0.01 0.00 -2.06 0.00 0.00 59.70 57.65 2cql h MET 80 Cb 0.47 -0.05 0.00 0.00 0.06 0.00 0.00 31.60 32.08 2cql h MET 80 CO 0.03 0.45 -0.10 0.82 1.06 0.00 0.00 176.91 179.17 2cql h ILE 81 N 0.22 0.81 -0.47 -1.22 2.04 -1.26 -1.22 117.51 116.42 2cql h ILE 81 Ca 0.08 -0.01 0.03 0.00 1.00 0.00 0.00 64.86 65.96 2cql h ILE 81 Cb 0.23 0.82 -0.03 0.00 -0.74 0.00 0.00 36.82 37.10 2cql h ILE 81 CO -0.00 0.00 0.31 0.11 0.00 0.00 0.00 178.15 178.57 2cql h LYS 82 N -0.27 0.50 -0.07 2.37 1.57 -1.42 0.16 116.57 119.41 2cql h LYS 82 Ca -0.03 -0.03 -0.13 0.00 -1.87 0.00 0.00 60.65 58.59 2cql h LYS 82 Cb 0.21 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.40 2cql h LYS 82 CO 0.05 0.33 -0.55 0.78 -0.57 0.00 0.00 179.45 179.49 2cql h GLY 83 N 0.51 0.23 0.46 3.86 0.00 -0.71 0.83 103.07 108.25 2cql h GLY 83 Ca 0.19 -0.26 0.00 0.00 0.00 0.00 0.00 47.33 47.26 2cql h GLY 83 CO -0.05 0.23 -0.45 3.33 0.00 0.00 0.00 176.54 179.61 2cql n VAL 84 N -3.91 0.00 0.14 4.60 0.24 -0.50 -2.11 118.33 116.78 2cql n VAL 84 Ca -0.02 -0.07 0.03 0.00 -2.04 0.00 0.00 64.34 62.24 2cql n VAL 84 Cb 0.57 0.45 -0.04 0.00 -1.47 0.00 0.00 33.84 33.35 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 -1.06 0.00 0.03 3.34 -2.24 0.46 -0.47 114.28 114.34 2cql n THR 85 Ca 0.08 -0.25 -0.01 0.00 -2.27 0.00 0.00 64.05 61.60 2cql n THR 85 Cb 0.35 0.67 -0.00 0.00 -2.10 0.00 0.00 70.33 69.25 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 -1.44 0.94 -0.96 3.22 4.77 0.29 -4.92 117.00 118.90 2cql n LEU 86 Ca -0.00 0.12 0.00 0.00 -0.03 0.00 0.00 56.01 56.10 2cql n LEU 86 Cb 0.13 -0.30 0.00 0.00 -2.33 0.00 0.00 43.42 40.92 2cql n LEU 86 CO 0.13 -0.54 0.00 0.61 -1.33 0.00 0.00 177.39 176.26 2cql n GLY 87 N 3.23 -1.26 3.66 -0.72 0.00 -0.90 -5.02 105.19 104.17 2cql n GLY 87 Ca -0.02 -0.38 -0.30 0.00 0.00 0.00 0.00 46.02 45.32 2cql n GLY 87 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cql s SER 88 N -0.24 4.85 0.51 1.61 0.01 -1.26 -5.09 113.70 114.10 2cql s SER 88 Ca 0.00 -0.24 -0.03 0.00 1.31 0.00 0.00 55.95 56.99 2cql s SER 88 Cb 0.00 -1.10 -0.00 0.00 0.21 0.00 0.00 66.02 65.13 2cql s SER 88 CO 0.00 0.17 0.78 -0.83 0.41 0.00 0.00 173.24 173.77 2cql s GLY 89 N -2.33 1.58 -0.05 3.44 0.00 -1.26 -5.03 107.32 103.67 2cql s GLY 89 Ca 0.25 -0.85 -0.30 0.00 0.00 0.00 0.00 44.72 43.82 2cql s GLY 89 CO 0.17 -0.63 1.49 2.56 0.00 0.00 0.00 173.10 176.69 2cql s PRO 90 N -4.76 4.23 -0.20 2.90 0.04 -1.26 -4.99 135.00 130.96 2cql s PRO 90 Ca 0.51 2.02 -0.28 0.00 0.04 0.00 0.00 61.00 63.29 2cql s PRO 90 Cb -0.10 -3.76 0.10 0.00 0.04 0.00 0.00 34.50 30.77 2cql s PRO 90 CO 0.42 -0.71 0.85 0.45 0.04 0.00 0.00 177.00 178.05 2cql s SER 91 N 2.48 -0.57 0.21 6.66 0.15 -1.26 -5.18 113.70 116.18 2cql s SER 91 Ca 0.66 0.90 -0.17 0.00 0.70 0.00 0.00 55.95 58.04 2cql s SER 91 Cb -0.31 0.84 0.02 0.00 -1.71 0.00 0.00 66.02 64.86 2cql s SER 91 CO 0.26 -0.33 0.52 -0.94 1.20 0.00 0.00 173.24 173.95 2cql s SER 92 N -0.36 -0.23 0.00 5.45 1.04 -1.26 -5.28 113.70 113.07 2cql s SER 92 Ca -0.02 -0.56 0.00 0.00 0.48 0.00 0.00 55.95 55.85 2cql s SER 92 Cb -0.03 0.58 0.00 0.00 0.10 0.00 0.00 66.02 66.68 2cql s SER 92 CO 0.01 -1.08 0.22 0.61 0.98 0.00 0.00 173.24 173.99