#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 -0.45 0.21 1.61 1.04 -1.26 -5.17 113.70 109.68 2cql s SER -5 Ca 0.00 0.86 -0.03 0.00 0.48 0.00 0.00 55.95 57.25 2cql s SER -5 Cb 0.00 0.86 -0.03 0.00 0.10 0.00 0.00 66.02 66.94 2cql s SER -5 CO 0.00 -0.15 0.20 -0.44 0.98 0.00 0.00 173.24 173.83 2cql s SER -4 N 0.32 0.11 -0.25 7.02 0.01 -1.26 -5.12 113.70 114.53 2cql s SER -4 Ca -0.01 -1.28 -0.29 0.00 1.31 0.00 0.00 55.95 55.68 2cql s SER -4 Cb -0.03 0.42 -0.00 0.00 0.21 0.00 0.00 66.02 66.61 2cql s SER -4 CO -0.01 -0.90 1.26 -0.83 0.41 0.00 0.00 173.24 173.18 2cql s GLY -3 N -3.12 1.51 -0.17 3.44 0.00 -1.26 -4.90 107.32 102.81 2cql s GLY -3 Ca 0.35 0.23 -0.02 0.00 0.00 0.00 0.00 44.72 45.28 2cql s GLY -3 CO 0.11 2.51 2.32 -1.14 0.00 0.00 0.00 173.10 176.90 2cql n SER -2 N 7.14 5.89 -3.80 1.64 3.41 -1.26 -4.83 113.62 121.81 2cql n SER -2 Ca 0.14 -2.76 -0.09 0.00 -0.26 0.00 0.00 58.87 55.90 2cql n SER -2 Cb 0.46 -1.15 -0.04 0.00 -0.26 0.00 0.00 64.21 63.21 2cql n SER -2 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 2cql s SER -1 N 1.12 -0.22 1.12 4.04 0.15 -1.26 -5.07 113.70 113.59 2cql s SER -1 Ca 0.28 -0.58 0.00 0.00 0.70 0.00 0.00 55.95 56.35 2cql s SER -1 Cb 0.18 0.58 0.00 0.00 -1.71 0.00 0.00 66.02 65.07 2cql s SER -1 CO -0.03 -1.08 0.00 0.61 1.20 0.00 0.00 173.24 173.94 2cql n GLY 0 N -0.35 0.94 3.35 9.45 0.00 -1.26 -4.70 105.19 112.62 2cql n GLY 0 Ca -0.08 0.40 -0.12 0.00 0.00 0.00 0.00 46.02 46.22 2cql n GLY 0 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 2cql s MET 1 N 0.00 1.05 -0.23 1.61 0.00 -1.26 -5.18 119.30 115.29 2cql s MET 1 Ca 0.00 -0.48 -0.30 0.00 0.00 0.00 0.00 55.69 54.91 2cql s MET 1 Cb 0.00 0.47 0.16 0.00 0.00 0.00 0.00 34.83 35.46 2cql s MET 1 CO 0.00 -0.40 1.21 0.21 0.00 0.00 0.00 175.02 176.04 2cql s LYS 2 N -3.14 0.29 -0.05 3.16 2.36 -1.26 -5.00 119.74 116.09 2cql s LYS 2 Ca -0.01 0.05 -0.00 0.00 -2.55 0.00 0.00 55.97 53.45 2cql s LYS 2 Cb 0.00 0.13 0.02 0.00 -1.05 0.00 0.00 37.83 36.94 2cql s LYS 2 CO -0.07 -0.09 2.06 0.25 1.55 0.00 0.00 175.35 179.04 2cql n THR 3 N 0.53 2.15 -1.42 3.43 -2.24 -1.26 -4.75 114.28 110.72 2cql n THR 3 Ca -0.04 -0.71 -0.57 0.00 -2.27 0.00 0.00 64.05 60.46 2cql n THR 3 Cb 0.58 -1.49 -0.10 0.00 -2.10 0.00 0.00 70.33 67.22 2cql n THR 3 CO 0.00 0.00 0.00 2.30 -0.57 0.00 0.00 175.07 176.80 2cql n ILE 4 N 1.37 0.10 -4.66 2.28 -5.35 -1.26 -4.47 119.36 107.37 2cql n ILE 4 Ca 0.06 -0.09 -0.33 0.00 -0.27 0.00 0.00 62.75 62.11 2cql n ILE 4 Cb 0.52 -0.97 -0.13 0.00 -1.74 0.00 0.00 39.64 37.33 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 5.85 3.00 -0.52 7.28 0.05 -1.26 -2.91 118.68 130.17 2cql s LEU 5 Ca 1.12 -0.16 0.04 0.00 0.05 0.00 0.00 54.13 55.19 2cql s LEU 5 Cb -1.23 -1.67 0.14 0.00 -2.05 0.00 0.00 46.19 41.37 2cql s LEU 5 CO 0.62 0.26 0.29 -0.55 -0.55 0.00 0.00 176.35 176.42 2cql s SER 6 N -0.21 4.15 0.04 1.48 0.15 -1.26 -5.09 113.70 112.97 2cql s SER 6 Ca 0.02 -3.03 -0.01 0.00 0.70 0.00 0.00 55.95 53.64 2cql s SER 6 Cb -0.13 -1.46 -0.04 0.00 -1.71 0.00 0.00 66.02 62.68 2cql s SER 6 CO 0.03 -0.22 0.20 0.54 1.20 0.00 0.00 173.24 174.99 2cql s ASN 7 N -0.27 6.34 0.17 5.45 2.20 -1.26 -4.64 114.94 122.93 2cql s ASN 7 Ca 0.18 0.28 0.09 0.00 -0.94 0.00 0.00 52.86 52.47 2cql s ASN 7 Cb -0.22 -1.96 -0.04 0.00 -2.00 0.00 0.00 41.25 37.03 2cql s ASN 7 CO -0.02 0.19 -0.19 -1.58 -2.94 0.00 0.00 177.10 172.56 2cql s GLN 8 N -2.37 1.31 0.02 3.55 2.00 -0.29 -4.96 119.66 118.93 2cql s GLN 8 Ca 0.33 -1.44 0.07 0.00 -2.00 0.00 0.00 55.36 52.32 2cql s GLN 8 Cb -0.13 -1.39 -0.03 0.00 0.80 0.00 0.00 33.01 32.26 2cql s GLN 8 CO 0.26 0.28 -0.18 0.95 -0.50 0.00 0.00 175.29 176.09 2cql s THR 9 N -2.05 2.75 0.06 -0.34 -4.23 -1.26 -0.23 115.64 110.35 2cql s THR 9 Ca 0.17 -1.10 0.05 0.00 -1.18 0.00 0.00 61.69 59.62 2cql s THR 9 Cb -0.06 -2.13 -0.04 0.00 1.34 0.00 0.00 72.50 71.62 2cql s THR 9 CO 0.07 0.41 -0.03 -0.69 -0.54 0.00 0.00 174.62 173.83 2cql s VAL 10 N -0.86 3.83 -0.17 2.29 1.01 0.75 -4.92 120.40 122.33 2cql s VAL 10 Ca 0.14 -0.95 -0.04 0.00 0.00 0.00 0.00 61.98 61.13 2cql s VAL 10 Cb -0.10 -2.77 -0.02 0.00 0.00 0.00 0.00 36.38 33.48 2cql s VAL 10 CO 0.04 0.21 -0.04 -0.62 0.00 0.00 0.00 175.10 174.68 2cql s ASP 11 N -2.01 4.66 -0.09 3.32 -1.08 -1.26 -1.80 116.67 118.42 2cql s ASP 11 Ca 0.22 -0.19 0.01 0.00 -0.52 0.00 0.00 52.55 52.07 2cql s ASP 11 Cb -0.11 -1.77 -0.02 0.00 -1.46 0.00 0.00 42.92 39.56 2cql s ASP 11 CO 0.14 0.13 -0.11 -0.63 0.52 0.00 0.00 175.17 175.22 2cql s ILE 12 N 0.59 3.27 0.00 4.11 1.01 0.92 -5.01 121.20 126.09 2cql s ILE 12 Ca -0.03 -0.62 0.00 0.00 0.00 0.00 0.00 60.65 60.00 2cql s ILE 12 Cb -0.14 -2.34 0.00 0.00 0.01 0.00 0.00 42.46 39.98 2cql s ILE 12 CO 0.03 0.56 0.00 -0.81 0.00 0.00 0.00 174.94 174.72 2cql n PRO 13 N 2.82 -0.49 -0.05 2.79 -0.04 -1.26 -4.23 135.00 134.54 2cql n PRO 13 Ca -0.18 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.29 2cql n PRO 13 Cb 0.53 0.00 -0.14 0.00 -0.04 0.00 0.00 33.50 33.84 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 -1.11 0.82 -0.11 0.54 4.07 -1.26 -4.27 120.64 119.32 2cql n GLU 14 Ca 0.00 -0.10 0.02 0.00 -0.06 0.00 0.00 57.16 57.02 2cql n GLU 14 Cb 0.00 -1.46 0.07 0.00 -0.06 0.00 0.00 31.44 30.00 2cql n GLU 14 CO 0.00 0.00 0.00 0.27 -0.06 0.00 0.00 177.13 177.34 2cql n ASN 15 N -2.40 1.21 -4.05 4.31 6.94 -1.26 -4.81 115.26 115.20 2cql n ASN 15 Ca -0.15 -2.07 -0.11 0.00 -0.02 0.00 0.00 54.58 52.23 2cql n ASN 15 Cb 0.77 -0.26 -0.11 0.00 -2.36 0.00 0.00 39.78 37.83 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 -1.64 0.42 -0.01 3.53 1.01 -1.26 -4.37 120.40 118.08 2cql s VAL 16 Ca 0.10 -1.18 0.04 0.00 0.00 0.00 0.00 61.98 60.94 2cql s VAL 16 Cb 0.06 -0.70 -0.01 0.00 0.00 0.00 0.00 36.38 35.73 2cql s VAL 16 CO 0.05 -0.52 -0.14 -1.81 0.00 0.00 0.00 175.10 172.69 2cql s ASP 17 N -1.81 1.59 -0.01 3.32 1.01 -0.60 -4.79 116.67 115.38 2cql s ASP 17 Ca -0.08 -0.25 0.04 0.00 0.71 0.00 0.00 52.55 52.97 2cql s ASP 17 Cb -0.07 -0.17 -0.01 0.00 1.01 0.00 0.00 42.92 43.68 2cql s ASP 17 CO -0.01 0.16 -0.13 -0.63 0.21 0.00 0.00 175.17 174.77 2cql s ILE 18 N -0.34 1.04 -0.14 0.77 1.09 -1.26 -0.06 121.20 122.30 2cql s ILE 18 Ca 0.05 -0.57 0.01 0.00 -1.10 0.00 0.00 60.65 59.04 2cql s ILE 18 Cb -0.05 -0.87 0.02 0.00 -1.06 0.00 0.00 42.46 40.50 2cql s ILE 18 CO -0.00 0.29 -0.16 -0.89 -0.10 0.00 0.00 174.94 174.08 2cql s THR 19 N -0.31 1.66 -0.22 2.92 2.01 0.40 -4.99 115.64 117.10 2cql s THR 19 Ca 0.05 -0.71 -0.10 0.00 0.31 0.00 0.00 61.69 61.24 2cql s THR 19 Cb -0.05 -1.53 -0.05 0.00 0.01 0.00 0.00 72.50 70.88 2cql s THR 19 CO -0.00 0.47 0.13 -0.76 -0.69 0.00 0.00 174.62 173.77 2cql s LEU 20 N 1.26 4.06 -0.31 4.42 1.43 -1.26 -0.56 118.68 127.72 2cql s LEU 20 Ca 0.01 0.12 0.01 0.00 -1.03 0.00 0.00 54.13 53.23 2cql s LEU 20 Cb -0.14 -2.07 0.10 0.00 0.03 0.00 0.00 46.19 44.11 2cql s LEU 20 CO -0.08 0.10 0.07 -0.54 0.23 0.00 0.00 176.35 176.14 2cql s LYS 21 N 0.83 0.97 2.62 1.70 1.02 0.02 -5.00 119.74 121.90 2cql s LYS 21 Ca 0.07 -1.27 0.00 0.00 0.02 0.00 0.00 55.97 54.79 2cql s LYS 21 Cb -0.13 -2.36 0.00 0.00 -0.52 0.00 0.00 37.83 34.82 2cql s LYS 21 CO 0.02 -0.94 0.00 0.41 -0.92 0.00 0.00 175.35 173.92 2cql n GLY 22 N 4.68 0.25 0.16 -3.33 0.00 -1.26 -0.11 105.19 105.58 2cql n GLY 22 Ca -0.01 0.66 0.08 0.00 0.00 0.00 0.00 46.02 46.76 2cql n GLY 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cql n ARG 23 N 0.00 1.11 -5.13 1.61 5.12 -1.26 -5.01 116.66 113.10 2cql n ARG 23 Ca 0.00 -2.39 -0.32 0.00 -1.93 0.00 0.00 57.85 53.21 2cql n ARG 23 Cb 0.00 -1.36 -0.17 0.00 -1.16 0.00 0.00 32.46 29.77 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 -2.48 2.06 -0.26 0.55 2.01 0.85 -1.78 115.64 116.58 2cql s THR 24 Ca 0.28 -1.01 -0.08 0.00 0.31 0.00 0.00 61.69 61.18 2cql s THR 24 Cb 0.25 -1.78 -0.03 0.00 0.01 0.00 0.00 72.50 70.94 2cql s THR 24 CO 0.02 0.56 0.10 -0.69 -0.69 0.00 0.00 174.62 173.92 2cql s VAL 25 N 0.42 4.53 -0.14 3.82 1.01 -0.40 -0.80 120.40 128.84 2cql s VAL 25 Ca -0.17 -0.13 -0.03 0.00 0.00 0.00 0.00 61.98 61.65 2cql s VAL 25 Cb -0.18 -3.15 -0.03 0.00 0.00 0.00 0.00 36.38 33.03 2cql s VAL 25 CO 0.07 0.30 -0.03 -0.63 0.00 0.00 0.00 175.10 174.81 2cql s ILE 26 N 1.64 3.98 -0.08 2.22 1.01 0.27 -1.12 121.20 129.12 2cql s ILE 26 Ca 0.06 -0.34 0.05 0.00 0.00 0.00 0.00 60.65 60.42 2cql s ILE 26 Cb -0.15 -2.73 -0.01 0.00 0.01 0.00 0.00 42.46 39.58 2cql s ILE 26 CO 0.05 0.51 -0.23 -0.69 0.00 0.00 0.00 174.94 174.59 2cql s VAL 27 N 0.11 2.20 -0.11 2.92 1.01 0.18 -0.46 120.40 126.25 2cql s VAL 27 Ca -0.00 -0.99 0.01 0.00 0.00 0.00 0.00 61.98 60.99 2cql s VAL 27 Cb -0.13 -1.83 0.02 0.00 0.00 0.00 0.00 36.38 34.44 2cql s VAL 27 CO 0.03 0.56 -0.13 -0.75 0.00 0.00 0.00 175.10 174.80 2cql s LYS 28 N 0.06 2.07 0.23 2.72 2.20 0.91 -0.64 119.74 127.27 2cql s LYS 28 Ca -0.10 -0.49 0.05 0.00 -0.36 0.00 0.00 55.97 55.07 2cql s LYS 28 Cb -0.15 -1.83 -0.05 0.00 -1.51 0.00 0.00 37.83 34.29 2cql s LYS 28 CO 0.06 -0.12 -0.04 0.20 -0.36 0.00 0.00 175.35 175.09 2cql s GLY 29 N 1.16 1.55 0.00 5.54 0.00 0.79 -1.55 107.32 114.81 2cql s GLY 29 Ca -0.03 -1.75 0.15 0.00 0.00 0.00 0.00 44.72 43.08 2cql s GLY 29 CO -0.04 -1.71 1.36 -1.55 0.00 0.00 0.00 173.10 171.16 2cql n PRO 30 N -0.43 0.42 0.00 2.90 -0.04 -1.11 -1.89 135.00 134.86 2cql n PRO 30 Ca -0.06 0.04 0.02 0.00 -0.04 0.00 0.00 63.50 63.46 2cql n PRO 30 Cb 0.63 -1.50 -0.01 0.00 -0.04 0.00 0.00 33.50 32.58 2cql n PRO 30 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2cql n ARG 31 N -1.07 4.17 0.00 0.54 5.12 0.36 -5.02 116.66 120.75 2cql n ARG 31 Ca 0.11 -0.19 0.00 0.00 -1.93 0.00 0.00 57.85 55.84 2cql n ARG 31 Cb 0.07 -0.80 0.00 0.00 -1.16 0.00 0.00 32.46 30.57 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 0.91 -0.26 3.08 -0.13 0.00 -0.79 -4.86 105.19 103.13 2cql n GLY 32 Ca 0.01 -1.32 -0.27 0.00 0.00 0.00 0.00 46.02 44.44 2cql n GLY 32 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2cql s THR 33 N -1.95 1.45 -0.02 2.61 2.01 -1.26 -0.14 115.64 118.33 2cql s THR 33 Ca 0.00 -0.66 0.03 0.00 0.31 0.00 0.00 61.69 61.37 2cql s THR 33 Cb 0.00 -1.30 0.00 0.00 0.01 0.00 0.00 72.50 71.21 2cql s THR 33 CO 0.00 0.43 -0.10 -0.76 -0.69 0.00 0.00 174.62 173.50 2cql s LEU 34 N 0.62 1.83 0.11 4.42 1.43 0.18 -5.01 118.68 122.27 2cql s LEU 34 Ca -0.15 -0.20 0.04 0.00 -1.03 0.00 0.00 54.13 52.79 2cql s LEU 34 Cb -0.16 -0.58 -0.04 0.00 0.03 0.00 0.00 46.19 45.44 2cql s LEU 34 CO 0.04 0.08 -0.09 0.00 0.23 0.00 0.00 176.35 176.61 2cql s ARG 35 N 0.12 0.91 0.01 1.70 1.70 -1.26 0.49 118.95 122.62 2cql s ARG 35 Ca -0.02 -1.28 -0.12 0.00 -0.47 0.00 0.00 55.73 53.84 2cql s ARG 35 Cb -0.08 -0.50 0.01 0.00 -0.57 0.00 0.00 34.95 33.81 2cql s ARG 35 CO 0.00 0.06 0.24 0.50 -1.08 0.00 0.00 175.30 175.03 2cql s ARG 36 N -3.28 0.66 -0.08 3.89 6.06 -0.27 -4.99 118.95 120.94 2cql s ARG 36 Ca 0.10 -0.41 0.04 0.00 -2.50 0.00 0.00 55.73 52.96 2cql s ARG 36 Cb 0.00 0.28 -0.01 0.00 0.06 0.00 0.00 34.95 35.29 2cql s ARG 36 CO -0.01 -0.19 -0.21 0.34 -2.50 0.00 0.00 175.30 172.74 2cql s ASP 37 N -1.68 3.42 -0.26 -2.12 2.15 -1.26 -1.27 116.67 115.65 2cql s ASP 37 Ca -0.10 -0.43 0.14 0.00 0.43 0.00 0.00 52.55 52.59 2cql s ASP 37 Cb -0.04 -1.10 0.47 0.00 -0.30 0.00 0.00 42.92 41.96 2cql s ASP 37 CO 0.00 0.23 1.17 0.49 -0.17 0.00 0.00 175.17 176.89 2cql n PHE 38 N 3.06 1.86 0.07 -5.34 3.72 -0.74 -4.87 117.46 115.22 2cql n PHE 38 Ca -0.18 -2.03 -0.04 0.00 -0.05 0.00 0.00 57.45 55.16 2cql n PHE 38 Cb 0.52 -0.29 -0.02 0.00 -0.94 0.00 0.00 39.48 38.76 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 2.14 -0.20 -1.25 4.37 -0.73 -1.96 -3.28 115.58 114.68 2cql h ASN 39 Ca 0.14 0.01 0.40 0.00 1.87 0.00 0.00 56.30 58.71 2cql h ASN 39 Cb 1.42 0.05 -0.09 0.00 0.27 0.00 0.00 38.32 39.98 2cql h ASN 39 CO 0.46 0.14 0.85 0.00 -0.37 0.00 0.00 177.43 178.52 2cql n HIS 40 N -4.25 0.30 -3.25 0.67 1.44 -1.26 -4.05 115.22 104.82 2cql n HIS 40 Ca -0.03 0.31 -0.38 0.00 -2.01 0.00 0.00 57.72 55.60 2cql n HIS 40 Cb 0.09 -0.70 -0.06 0.00 0.12 0.00 0.00 29.99 29.45 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 -4.66 5.02 -0.43 0.61 1.01 -1.24 -5.04 121.20 116.47 2cql s ILE 41 Ca -0.05 1.13 -0.21 0.00 0.00 0.00 0.00 60.65 61.52 2cql s ILE 41 Cb 0.22 -3.88 0.02 0.00 0.01 0.00 0.00 42.46 38.83 2cql s ILE 41 CO 0.65 0.39 0.68 0.21 0.00 0.00 0.00 174.94 176.87 2cql s ASN 42 N 0.05 6.36 0.38 3.58 2.47 -1.26 -4.98 114.94 121.54 2cql s ASN 42 Ca 0.29 -0.23 -0.07 0.00 0.42 0.00 0.00 52.86 53.28 2cql s ASN 42 Cb -0.17 -2.34 0.03 0.00 -1.45 0.00 0.00 41.25 37.32 2cql s ASN 42 CO 0.15 -0.80 0.61 0.68 -3.72 0.00 0.00 177.10 174.02 2cql s VAL 43 N 2.94 0.00 -0.08 -5.21 -7.23 -1.26 -4.38 120.40 105.17 2cql s VAL 43 Ca 0.25 -1.37 0.03 0.00 -1.81 0.00 0.00 61.98 59.08 2cql s VAL 43 Cb -0.14 -2.82 -0.02 0.00 0.56 0.00 0.00 36.38 33.97 2cql s VAL 43 CO 0.20 0.00 -0.17 -1.61 -0.31 0.00 0.00 175.10 173.20 2cql s GLU 44 N -2.57 2.86 0.06 4.82 0.41 0.20 -4.95 118.70 119.53 2cql s GLU 44 Ca 0.25 -0.76 0.02 0.00 -0.41 0.00 0.00 54.97 54.08 2cql s GLU 44 Cb -0.02 -2.41 -0.03 0.00 -1.78 0.00 0.00 34.13 29.89 2cql s GLU 44 CO 0.18 0.39 -0.08 -0.51 -0.49 0.00 0.00 175.26 174.75 2cql s LEU 45 N -0.14 2.31 0.20 1.80 1.43 -1.26 0.16 118.68 123.17 2cql s LEU 45 Ca -0.02 -0.64 -0.12 0.00 -1.03 0.00 0.00 54.13 52.31 2cql s LEU 45 Cb -0.14 -0.19 0.00 0.00 0.03 0.00 0.00 46.19 45.90 2cql s LEU 45 CO 0.04 -0.24 0.39 -0.44 0.23 0.00 0.00 176.35 176.33 2cql s SER 46 N -1.88 -0.07 -0.11 2.29 0.01 -0.86 -5.00 113.70 108.08 2cql s SER 46 Ca -0.05 -0.80 -0.01 0.00 1.31 0.00 0.00 55.95 56.40 2cql s SER 46 Cb -0.07 0.51 -0.03 0.00 0.21 0.00 0.00 66.02 66.64 2cql s SER 46 CO -0.00 -1.00 -0.07 -0.22 0.41 0.00 0.00 173.24 172.36 2cql s LEU 47 N -2.96 3.11 0.01 2.44 0.20 -1.26 -1.62 118.68 118.59 2cql s LEU 47 Ca 0.17 -0.12 0.05 0.00 0.69 0.00 0.00 54.13 54.92 2cql s LEU 47 Cb 0.01 -1.70 -0.02 0.00 -0.43 0.00 0.00 46.19 44.05 2cql s LEU 47 CO 0.02 0.26 -0.15 -0.76 -0.29 0.00 0.00 176.35 175.43 2cql s LEU 48 N -0.19 2.10 -0.39 -0.68 1.43 -0.83 -4.92 118.68 115.20 2cql s LEU 48 Ca 0.02 -0.37 0.09 0.00 -1.03 0.00 0.00 54.13 52.85 2cql s LEU 48 Cb -0.13 -0.72 0.38 0.00 0.03 0.00 0.00 46.19 45.75 2cql s LEU 48 CO 0.03 0.12 1.36 0.61 0.23 0.00 0.00 176.35 178.70 2cql n GLY 49 N 2.30 1.31 0.21 -3.19 0.00 -1.26 -1.36 105.19 103.20 2cql n GLY 49 Ca -0.16 -0.12 0.08 0.00 0.00 0.00 0.00 46.02 45.82 2cql n GLY 49 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 2cql h LYS 50 N 1.85 0.00 0.00 1.61 2.10 -1.97 -3.39 116.57 116.78 2cql h LYS 50 Ca -0.31 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.34 2cql h LYS 50 Cb 1.30 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.63 2cql h LYS 50 CO -0.09 0.30 -0.29 1.63 -2.00 0.00 0.00 179.45 179.00 2cql n LYS 51 N -3.48 0.25 -3.83 0.07 5.02 -1.26 -5.14 118.16 109.79 2cql n LYS 51 Ca -0.00 0.00 -0.08 0.00 -2.02 0.00 0.00 58.31 56.21 2cql n LYS 51 Cb 0.46 -0.64 0.01 0.00 -0.02 0.00 0.00 35.03 34.84 2cql n LYS 51 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 2cql s LYS 52 N -1.29 2.09 -0.34 1.97 -2.85 -1.26 -5.10 119.74 112.97 2cql s LYS 52 Ca 0.00 -1.30 -0.28 0.00 -1.00 0.00 0.00 55.97 53.39 2cql s LYS 52 Cb 0.00 0.62 -0.06 0.00 -2.06 0.00 0.00 37.83 36.32 2cql s LYS 52 CO 0.00 -0.97 2.30 1.63 0.10 0.00 0.00 175.35 178.41 2cql n LYS 53 N -0.51 1.54 -4.30 1.78 4.76 -1.26 -4.11 118.16 116.06 2cql n LYS 53 Ca -0.07 0.31 -0.20 0.00 -2.87 0.00 0.00 58.31 55.49 2cql n LYS 53 Cb 0.60 -3.24 -0.13 0.00 -1.84 0.00 0.00 35.03 30.42 2cql n LYS 53 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 2cql s ARG 54 N 7.10 0.91 -0.08 1.97 0.52 -0.47 -0.06 118.95 128.85 2cql s ARG 54 Ca 1.01 -0.83 0.02 0.00 -0.52 0.00 0.00 55.73 55.41 2cql s ARG 54 Cb -0.33 -0.93 -0.02 0.00 0.52 0.00 0.00 34.95 34.19 2cql s ARG 54 CO 0.33 0.22 -0.12 -1.17 0.02 0.00 0.00 175.30 174.59 2cql s LEU 55 N -1.33 2.85 -0.30 2.53 2.96 -0.74 -1.96 118.68 122.70 2cql s LEU 55 Ca 0.01 -0.19 -0.09 0.00 -0.22 0.00 0.00 54.13 53.63 2cql s LEU 55 Cb -0.09 -1.61 -0.02 0.00 0.50 0.00 0.00 46.19 44.97 2cql s LEU 55 CO 0.02 0.29 0.15 -0.60 -1.32 0.00 0.00 176.35 174.88 2cql s ARG 56 N -0.38 3.50 -0.25 1.98 3.52 -0.64 -0.18 118.95 126.50 2cql s ARG 56 Ca 0.04 -0.61 -0.08 0.00 -0.13 0.00 0.00 55.73 54.96 2cql s ARG 56 Cb -0.12 -3.54 -0.03 0.00 -1.56 0.00 0.00 34.95 29.69 2cql s ARG 56 CO 0.02 -0.34 0.08 0.08 -0.81 0.00 0.00 175.30 174.34 2cql s VAL 57 N 1.64 4.41 -0.02 7.11 1.01 0.68 -2.03 120.40 133.20 2cql s VAL 57 Ca 0.05 -0.14 0.03 0.00 0.00 0.00 0.00 61.98 61.93 2cql s VAL 57 Cb -0.17 -3.07 -0.00 0.00 0.00 0.00 0.00 36.38 33.14 2cql s VAL 57 CO 0.07 0.33 -0.11 -0.62 0.00 0.00 0.00 175.10 174.77 2cql s ASP 58 N 1.62 1.35 0.42 3.32 -1.08 0.12 -1.13 116.67 121.28 2cql s ASP 58 Ca 0.06 -0.21 0.07 0.00 -0.52 0.00 0.00 52.55 51.96 2cql s ASP 58 Cb -0.15 -0.23 -0.04 0.00 -1.46 0.00 0.00 42.92 41.03 2cql s ASP 58 CO 0.04 0.12 0.23 -0.54 0.52 0.00 0.00 175.17 175.54 2cql s LYS 59 N -0.11 2.29 -0.59 4.34 3.01 -1.26 0.61 119.74 128.03 2cql s LYS 59 Ca 0.02 -1.78 -0.28 0.00 -1.01 0.00 0.00 55.97 52.92 2cql s LYS 59 Cb -0.06 -2.07 -0.11 0.00 -1.01 0.00 0.00 37.83 34.58 2cql s LYS 59 CO -0.00 -0.14 2.47 -2.67 0.51 0.00 0.00 175.35 175.52 2cql n TRP 60 N -1.31 1.25 -1.37 3.18 2.14 -1.26 -4.66 117.44 115.40 2cql n TRP 60 Ca -0.00 0.18 -0.56 0.00 2.07 0.00 0.00 57.50 59.19 2cql n TRP 60 Cb 0.64 -2.58 -0.09 0.00 -0.81 0.00 0.00 31.31 28.47 2cql n TRP 60 CO 0.00 0.00 0.00 0.91 2.07 0.00 0.00 177.69 180.67 2cql n TRP 61 N 14.40 1.42 0.00 -2.67 8.01 -1.26 -4.59 117.44 132.75 2cql n TRP 61 Ca 0.44 0.54 0.00 0.00 -1.31 0.00 0.00 57.50 57.16 2cql n TRP 61 Cb 0.42 -2.41 0.00 0.00 -2.01 0.00 0.00 31.31 27.31 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 6.83 0.40 3.20 6.99 0.00 -1.15 -4.81 105.19 116.65 2cql n GLY 62 Ca 0.47 0.40 -0.26 0.00 0.00 0.00 0.00 46.02 46.63 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 -2.97 -1.22 1.61 4.13 -1.26 -4.40 115.26 111.15 2cql n ASN 63 Ca 0.00 -0.41 -0.05 0.00 1.68 0.00 0.00 54.58 55.80 2cql n ASN 63 Cb 0.00 -0.94 0.04 0.00 -1.54 0.00 0.00 39.78 37.34 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 -3.29 1.33 0.15 3.52 0.63 -1.26 -3.98 116.66 113.76 2cql n ARG 64 Ca 0.06 -0.65 0.04 0.00 -0.92 0.00 0.00 57.85 56.37 2cql n ARG 64 Cb 0.51 -1.29 0.08 0.00 0.45 0.00 0.00 32.46 32.21 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 0.28 0.00 -0.14 -0.14 1.63 -1.96 -3.21 116.57 113.04 2cql h LYS 65 Ca 0.12 0.00 0.04 0.00 -0.85 0.00 0.00 60.65 59.96 2cql h LYS 65 Cb 1.35 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 32.97 2cql h LYS 65 CO 0.23 0.43 0.20 0.93 -3.45 0.00 0.00 179.45 177.79 2cql h GLU 66 N 0.00 0.00 0.01 1.90 5.08 -1.92 -1.67 114.58 117.98 2cql h GLU 66 Ca -0.00 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2cql h GLU 66 Cb 1.29 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.54 2cql h GLU 66 CO 0.06 0.00 -0.00 -0.07 -1.00 0.00 0.00 179.01 177.99 2cql h LEU 67 N 0.00 -0.01 -0.30 1.33 3.38 -1.87 0.34 115.31 118.18 2cql h LEU 67 Ca 0.06 -0.16 -0.10 0.00 0.09 0.00 0.00 57.88 57.77 2cql h LEU 67 Cb 0.47 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.21 2cql h LEU 67 CO -0.00 0.16 -0.22 0.00 0.09 0.00 0.00 178.44 178.47 2cql h ALA 68 N 0.82 0.43 -0.64 1.53 0.00 -1.54 -2.33 119.26 117.52 2cql h ALA 68 Ca -0.00 -0.37 -0.06 0.00 0.00 0.00 0.00 54.91 54.48 2cql h ALA 68 Cb 0.17 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 2cql h ALA 68 CO 0.00 0.38 0.17 1.15 0.00 0.00 0.00 179.25 180.95 2cql h THR 69 N 0.42 1.25 -0.35 0.00 2.02 -1.38 -1.96 112.91 112.91 2cql h THR 69 Ca 0.06 -0.92 -0.02 0.00 0.77 0.00 0.00 66.41 66.30 2cql h THR 69 Cb 0.77 0.62 -0.02 0.00 -1.74 0.00 0.00 68.15 67.78 2cql h THR 69 CO 0.06 0.35 0.15 0.58 0.37 0.00 0.00 175.52 177.03 2cql h VAL 70 N 0.95 1.18 -0.54 3.16 2.07 -0.30 -0.45 116.25 122.31 2cql h VAL 70 Ca 0.20 -0.54 -0.03 0.00 0.82 0.00 0.00 66.70 67.16 2cql h VAL 70 Cb 0.35 0.88 -0.03 0.00 -1.52 0.00 0.00 31.29 30.97 2cql h VAL 70 CO 0.00 0.19 0.22 0.03 0.02 0.00 0.00 177.57 178.04 2cql h ARG 71 N 0.42 0.78 0.01 1.57 3.08 -1.29 0.21 114.38 119.17 2cql h ARG 71 Ca 0.12 -0.11 -0.00 0.00 0.07 0.00 0.00 59.98 60.06 2cql h ARG 71 Cb 0.16 -0.14 0.00 0.00 0.08 0.00 0.00 29.97 30.07 2cql h ARG 71 CO -0.01 0.63 -0.01 1.15 -1.07 0.00 0.00 179.97 180.66 2cql h THR 72 N 0.77 1.37 -0.14 2.04 2.02 -1.04 -1.62 112.91 116.32 2cql h THR 72 Ca 0.19 -1.18 -0.01 0.00 0.77 0.00 0.00 66.41 66.17 2cql h THR 72 Cb 0.14 2.17 -0.01 0.00 -1.74 0.00 0.00 68.15 68.71 2cql h THR 72 CO -0.02 0.30 0.04 0.40 0.37 0.00 0.00 175.52 176.61 2cql h ILE 73 N -0.53 1.19 -0.64 3.11 2.04 -0.94 -2.08 117.51 119.67 2cql h ILE 73 Ca -0.00 -0.60 0.04 0.00 1.00 0.00 0.00 64.86 65.29 2cql h ILE 73 Cb 0.51 1.33 -0.04 0.00 -0.74 0.00 0.00 36.82 37.88 2cql h ILE 73 CO 0.00 0.18 0.38 0.00 0.00 0.00 0.00 178.15 178.71 2cql h SER 75 N 0.73 0.89 0.03 0.00 0.87 -1.18 0.15 113.55 115.05 2cql h SER 75 Ca 0.26 -0.05 -0.00 0.00 -1.23 0.00 0.00 61.79 60.77 2cql h SER 75 Cb 0.07 -0.22 0.00 0.00 -0.44 0.00 0.00 62.40 61.81 2cql h SER 75 CO -0.13 0.68 -0.01 0.45 -0.53 0.00 0.00 176.83 177.29 2cql h HIS 76 N 1.02 -0.04 -0.09 2.24 -0.00 -0.79 0.21 115.15 117.70 2cql h HIS 76 Ca 0.27 -0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.64 2cql h HIS 76 Cb -0.06 0.01 -0.00 0.00 -0.00 0.00 0.00 27.41 27.36 2cql h HIS 76 CO -0.01 0.03 0.05 0.28 -0.00 0.00 0.00 177.93 178.28 2cql h VAL 77 N -0.10 1.08 -0.80 2.45 2.07 -1.10 -0.75 116.25 119.09 2cql h VAL 77 Ca -0.00 -0.23 -0.01 0.00 0.82 0.00 0.00 66.70 67.28 2cql h VAL 77 Cb 0.08 1.07 -0.04 0.00 -1.52 0.00 0.00 31.29 30.88 2cql h VAL 77 CO 0.01 0.07 0.48 1.56 0.02 0.00 0.00 177.57 179.71 2cql h GLN 78 N 0.06 1.09 -0.40 1.57 1.08 -0.88 -2.18 115.11 115.45 2cql h GLN 78 Ca 0.03 -0.10 -0.06 0.00 -1.45 0.00 0.00 58.65 57.07 2cql h GLN 78 Cb 0.07 -0.23 -0.02 0.00 -0.05 0.00 0.00 27.48 27.25 2cql h GLN 78 CO -0.01 0.78 -0.01 -0.97 -0.95 0.00 0.00 178.83 177.67 2cql h ASN 79 N 1.10 0.60 -0.08 1.46 -0.73 -0.36 -2.43 115.58 115.15 2cql h ASN 79 Ca 0.29 -0.13 -0.01 0.00 1.87 0.00 0.00 56.30 58.32 2cql h ASN 79 Cb -0.03 -0.16 -0.00 0.00 0.27 0.00 0.00 38.32 38.39 2cql h ASN 79 CO -0.05 0.68 0.03 0.24 -0.37 0.00 0.00 177.43 177.96 2cql h MET 80 N 0.60 0.13 -0.09 6.67 2.86 -0.54 -0.62 114.93 123.94 2cql h MET 80 Ca 0.12 -0.03 0.02 0.00 -2.06 0.00 0.00 59.70 57.76 2cql h MET 80 Cb 0.40 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 32.02 2cql h MET 80 CO 0.02 0.27 -0.03 0.82 1.06 0.00 0.00 176.91 179.05 2cql h ILE 81 N -0.04 0.89 -0.42 -1.22 2.04 -1.28 0.41 117.51 117.90 2cql h ILE 81 Ca 0.03 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.87 2cql h ILE 81 Cb 0.20 0.89 -0.02 0.00 -0.74 0.00 0.00 36.82 37.15 2cql h ILE 81 CO -0.00 0.00 0.20 0.11 0.00 0.00 0.00 178.15 178.46 2cql h LYS 82 N -0.01 0.58 -0.04 2.37 1.57 -1.39 0.24 116.57 119.88 2cql h LYS 82 Ca 0.05 -0.06 -0.15 0.00 -1.87 0.00 0.00 60.65 58.61 2cql h LYS 82 Cb 0.08 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.26 2cql h LYS 82 CO -0.10 0.45 -0.67 0.78 -0.57 0.00 0.00 179.45 179.33 2cql h GLY 83 N 0.69 0.18 0.09 3.86 0.00 -0.43 0.31 103.07 107.78 2cql h GLY 83 Ca 0.15 -0.25 0.00 0.00 0.00 0.00 0.00 47.33 47.23 2cql h GLY 83 CO -0.02 0.22 -0.37 3.33 0.00 0.00 0.00 176.54 179.71 2cql n VAL 84 N -3.80 0.00 0.04 4.60 0.24 0.07 0.23 118.33 119.71 2cql n VAL 84 Ca -0.02 -0.13 0.04 0.00 -2.04 0.00 0.00 64.34 62.19 2cql n VAL 84 Cb 0.66 0.57 -0.06 0.00 -1.47 0.00 0.00 33.84 33.54 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 -0.68 0.00 -0.06 3.34 -2.24 0.78 -0.49 114.28 114.93 2cql n THR 85 Ca 0.10 -0.21 -0.11 0.00 -2.27 0.00 0.00 64.05 61.57 2cql n THR 85 Cb 0.37 0.38 -0.05 0.00 -2.10 0.00 0.00 70.33 68.94 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 -1.73 1.60 0.00 3.22 4.77 0.11 -4.88 117.00 120.08 2cql n LEU 86 Ca -0.01 0.07 0.00 0.00 -0.03 0.00 0.00 56.01 56.04 2cql n LEU 86 Cb 0.21 -0.36 0.00 0.00 -2.33 0.00 0.00 43.42 40.95 2cql n LEU 86 CO 0.18 0.40 0.00 0.61 -1.33 0.00 0.00 177.39 177.25 2cql n GLY 87 N 2.52 0.38 3.42 -0.72 0.00 -0.79 -5.05 105.19 104.94 2cql n GLY 87 Ca -0.22 -0.30 -0.29 0.00 0.00 0.00 0.00 46.02 45.21 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 0.11 0.09 1.61 0.15 0.13 -5.00 113.70 110.79 2cql s SER 88 Ca 0.00 1.19 -0.06 0.00 0.70 0.00 0.00 55.95 57.79 2cql s SER 88 Cb 0.00 -1.80 0.02 0.00 -1.71 0.00 0.00 66.02 62.53 2cql s SER 88 CO 0.00 -4.69 0.28 0.61 1.20 0.00 0.00 173.24 170.64 2cql n GLY 89 N 0.94 1.38 0.18 9.45 0.00 -1.26 -5.02 105.19 110.87 2cql n GLY 89 Ca 0.07 -1.04 0.14 0.00 0.00 0.00 0.00 46.02 45.19 2cql n GLY 89 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cql h PRO 90 N 0.00 0.00 -6.04 1.61 0.13 -1.97 -3.44 132.00 122.30 2cql h PRO 90 Ca -0.09 0.00 -0.60 0.00 -0.87 0.00 0.00 66.00 64.43 2cql h PRO 90 Cb 0.37 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 31.45 2cql h PRO 90 CO 0.12 0.00 -0.28 -1.54 -0.23 0.00 0.00 178.00 176.07 2cql s SER 91 N -4.73 6.62 0.76 1.44 1.04 -1.26 -5.04 113.70 112.52 2cql s SER 91 Ca 0.03 0.75 -0.17 0.00 0.48 0.00 0.00 55.95 57.04 2cql s SER 91 Cb 0.09 -2.16 -0.14 0.00 0.10 0.00 0.00 66.02 63.91 2cql s SER 91 CO 0.44 0.22 -0.50 -1.54 0.98 0.00 0.00 173.24 172.84 2cql n SER 92 N 1.10 -4.83 0.00 7.02 3.41 -1.26 -5.09 113.62 113.97 2cql n SER 92 Ca -0.10 0.36 0.00 0.00 -0.26 0.00 0.00 58.87 58.88 2cql n SER 92 Cb 0.52 -0.76 0.00 0.00 -0.26 0.00 0.00 64.21 63.71 2cql n SER 92 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49