#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 1.29 -0.25 1.61 0.15 -1.26 -5.13 113.70 110.12 2cql s SER -5 Ca 0.00 -0.40 -0.00 0.00 0.70 0.00 0.00 55.95 56.24 2cql s SER -5 Cb 0.00 -0.07 0.07 0.00 -1.71 0.00 0.00 66.02 64.31 2cql s SER -5 CO 0.00 -0.01 0.01 -0.55 1.20 0.00 0.00 173.24 173.89 2cql s SER -4 N -1.02 3.73 0.09 5.45 0.15 -1.26 -5.10 113.70 115.74 2cql s SER -4 Ca -0.01 -1.27 -0.35 0.00 0.70 0.00 0.00 55.95 55.02 2cql s SER -4 Cb -0.07 -1.00 -0.15 0.00 -1.71 0.00 0.00 66.02 63.09 2cql s SER -4 CO 0.01 -0.31 1.52 0.61 1.20 0.00 0.00 173.24 176.27 2cql n GLY -3 N 4.77 0.87 3.69 9.45 0.00 -1.26 -4.90 105.19 117.81 2cql n GLY -3 Ca -0.08 0.71 -0.42 0.00 0.00 0.00 0.00 46.02 46.23 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 1.14 7.09 -0.04 1.61 0.01 -1.26 -5.02 113.70 117.23 2cql s SER -2 Ca 0.83 1.78 -0.02 0.00 1.31 0.00 0.00 55.95 59.85 2cql s SER -2 Cb -0.81 -2.56 0.03 0.00 0.21 0.00 0.00 66.02 62.89 2cql s SER -2 CO 0.44 -0.54 0.08 -0.94 0.41 0.00 0.00 173.24 172.69 2cql s SER -1 N 1.37 0.40 0.00 2.44 1.04 -1.26 -4.75 113.70 112.95 2cql s SER -1 Ca 0.55 0.15 0.00 0.00 0.48 0.00 0.00 55.95 57.13 2cql s SER -1 Cb -0.24 0.02 0.00 0.00 0.10 0.00 0.00 66.02 65.90 2cql s SER -1 CO 0.22 -0.18 0.00 0.61 0.98 0.00 0.00 173.24 174.87 2cql n GLY 0 N 4.65 4.05 3.38 7.32 0.00 -1.26 -5.03 105.19 118.30 2cql n GLY 0 Ca -0.18 -0.86 -0.51 0.00 0.00 0.00 0.00 46.02 44.47 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 0.34 -3.58 1.61 -0.00 -1.26 -4.84 117.12 109.40 2cql n MET 1 Ca 0.00 0.07 -0.07 0.00 -0.00 0.00 0.00 57.70 57.71 2cql n MET 1 Cb 0.00 -1.87 -0.03 0.00 -0.00 0.00 0.00 33.22 31.32 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 6.96 0.47 -0.62 3.17 2.47 -1.26 -5.11 119.74 125.82 2cql s LYS 2 Ca 1.20 -0.07 0.05 0.00 -1.56 0.00 0.00 55.97 55.59 2cql s LYS 2 Cb -1.19 0.22 0.17 0.00 -1.46 0.00 0.00 37.83 35.57 2cql s LYS 2 CO 0.55 -0.18 0.45 -0.08 0.16 0.00 0.00 175.35 176.24 2cql s THR 3 N -2.04 2.17 -0.37 3.43 -1.32 -1.26 -4.77 115.64 111.47 2cql s THR 3 Ca 0.05 -3.81 0.02 0.00 -1.21 0.00 0.00 61.69 56.74 2cql s THR 3 Cb -0.01 -2.43 0.11 0.00 -1.51 0.00 0.00 72.50 68.66 2cql s THR 3 CO -0.04 -1.07 0.14 -0.63 -2.21 0.00 0.00 174.62 170.81 2cql s ILE 4 N -1.02 1.48 0.20 5.08 -1.09 -1.26 -5.10 121.20 119.50 2cql s ILE 4 Ca 0.27 -2.12 0.05 0.00 -2.23 0.00 0.00 60.65 56.61 2cql s ILE 4 Cb -0.02 -2.08 -0.02 0.00 -1.58 0.00 0.00 42.46 38.76 2cql s ILE 4 CO -0.17 -0.74 0.17 0.00 -1.23 0.00 0.00 174.94 172.96 2cql n LEU 5 N 4.17 0.00 -3.82 2.97 -0.00 -1.26 -4.98 117.00 114.07 2cql n LEU 5 Ca 0.03 -1.90 -0.14 0.00 -0.00 0.00 0.00 56.01 54.00 2cql n LEU 5 Cb 0.39 1.00 -0.15 0.00 -0.00 0.00 0.00 43.42 44.65 2cql n LEU 5 CO 0.20 -0.32 -0.36 -0.55 -0.00 0.00 0.00 177.39 176.36 2cql s SER 6 N -2.40 0.07 0.32 1.45 0.15 -1.26 -5.16 113.70 106.86 2cql s SER 6 Ca 0.24 0.02 0.06 0.00 0.70 0.00 0.00 55.95 56.96 2cql s SER 6 Cb 0.01 -0.05 -0.01 0.00 -1.71 0.00 0.00 66.02 64.26 2cql s SER 6 CO 0.17 -0.06 0.45 0.54 1.20 0.00 0.00 173.24 175.53 2cql s ASN 7 N 0.56 6.04 0.25 5.45 2.20 -1.26 -4.96 114.94 123.23 2cql s ASN 7 Ca -0.05 -0.13 0.11 0.00 -0.94 0.00 0.00 52.86 51.85 2cql s ASN 7 Cb -0.07 -1.37 -0.05 0.00 -2.00 0.00 0.00 41.25 37.77 2cql s ASN 7 CO -0.02 -0.36 -0.11 0.00 -2.94 0.00 0.00 177.10 173.68 2cql s GLN 8 N -4.14 1.97 0.05 3.55 -2.07 -0.87 -4.98 119.66 113.17 2cql s GLN 8 Ca 0.43 -1.54 0.08 0.00 -1.82 0.00 0.00 55.36 52.51 2cql s GLN 8 Cb -0.09 -1.99 -0.03 0.00 -1.09 0.00 0.00 33.01 29.81 2cql s GLN 8 CO 0.31 0.36 -0.24 0.95 -1.32 0.00 0.00 175.29 175.35 2cql s THR 9 N -2.26 1.91 0.05 3.63 -4.23 -1.26 -0.13 115.64 113.34 2cql s THR 9 Ca 0.29 -1.30 0.04 0.00 -1.18 0.00 0.00 61.69 59.54 2cql s THR 9 Cb -0.06 -1.65 -0.04 0.00 1.34 0.00 0.00 72.50 72.09 2cql s THR 9 CO 0.17 0.28 -0.05 -0.69 -0.54 0.00 0.00 174.62 173.79 2cql s VAL 10 N -0.81 3.73 -0.08 2.29 1.01 0.13 -4.95 120.40 121.73 2cql s VAL 10 Ca 0.10 -0.91 -0.00 0.00 0.00 0.00 0.00 61.98 61.16 2cql s VAL 10 Cb -0.09 -2.69 -0.03 0.00 0.00 0.00 0.00 36.38 33.56 2cql s VAL 10 CO 0.02 0.26 -0.06 -0.62 0.00 0.00 0.00 175.10 174.71 2cql s ASP 11 N -1.82 4.72 -0.06 3.32 2.15 -1.26 -1.85 116.67 121.87 2cql s ASP 11 Ca 0.20 -0.02 0.05 0.00 0.43 0.00 0.00 52.55 53.21 2cql s ASP 11 Cb -0.11 -1.28 -0.01 0.00 -0.30 0.00 0.00 42.92 41.22 2cql s ASP 11 CO 0.12 0.34 -0.21 -0.63 -0.17 0.00 0.00 175.17 174.62 2cql s ILE 12 N -0.67 1.76 0.06 4.11 1.01 -0.71 -5.00 121.20 121.76 2cql s ILE 12 Ca 0.10 -0.89 -0.01 0.00 0.00 0.00 0.00 60.65 59.85 2cql s ILE 12 Cb -0.11 -1.51 0.01 0.00 0.01 0.00 0.00 42.46 40.86 2cql s ILE 12 CO 0.02 0.50 0.05 -0.81 0.00 0.00 0.00 174.94 174.70 2cql n PRO 13 N 3.14 -1.13 -0.04 2.79 -0.04 -1.26 -4.42 135.00 134.03 2cql n PRO 13 Ca -0.18 -0.08 0.04 0.00 -0.04 0.00 0.00 63.50 63.23 2cql n PRO 13 Cb 0.52 -0.08 -0.16 0.00 -0.04 0.00 0.00 33.50 33.74 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 -1.67 0.68 -0.12 0.54 2.13 -1.26 -4.19 120.64 116.74 2cql n GLU 14 Ca 0.01 -0.13 0.03 0.00 0.66 0.00 0.00 57.16 57.72 2cql n GLU 14 Cb 0.03 -1.51 0.08 0.00 0.27 0.00 0.00 31.44 30.31 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 -2.42 1.27 -3.94 4.31 6.94 -1.26 -4.78 115.26 115.37 2cql n ASN 15 Ca -0.14 -2.06 -0.16 0.00 -0.02 0.00 0.00 54.58 52.20 2cql n ASN 15 Cb 0.77 -0.23 -0.15 0.00 -2.36 0.00 0.00 39.78 37.81 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 -1.68 0.40 -0.11 3.53 1.01 -1.26 -4.45 120.40 117.86 2cql s VAL 16 Ca 0.12 -0.19 0.03 0.00 0.00 0.00 0.00 61.98 61.94 2cql s VAL 16 Cb 0.07 -0.36 -0.01 0.00 0.00 0.00 0.00 36.38 36.09 2cql s VAL 16 CO 0.07 0.13 -0.20 -1.81 0.00 0.00 0.00 175.10 173.29 2cql s ASP 17 N 0.03 3.46 -0.08 3.32 1.11 -0.79 -4.75 116.67 118.97 2cql s ASP 17 Ca 0.00 -0.46 0.03 0.00 0.18 0.00 0.00 52.55 52.30 2cql s ASP 17 Cb -0.04 -1.41 0.01 0.00 1.07 0.00 0.00 42.92 42.55 2cql s ASP 17 CO -0.00 0.18 -0.15 -0.63 1.18 0.00 0.00 175.17 175.74 2cql s ILE 18 N 0.26 1.38 -0.17 0.77 1.09 -1.26 0.21 121.20 123.48 2cql s ILE 18 Ca -0.14 -0.62 -0.05 0.00 -1.10 0.00 0.00 60.65 58.74 2cql s ILE 18 Cb -0.17 -1.24 -0.03 0.00 -1.06 0.00 0.00 42.46 39.96 2cql s ILE 18 CO 0.07 0.41 0.01 -0.89 -0.10 0.00 0.00 174.94 174.44 2cql s THR 19 N 0.63 4.34 -0.25 2.92 2.01 0.33 -4.95 115.64 120.67 2cql s THR 19 Ca -0.15 -0.20 -0.08 0.00 0.31 0.00 0.00 61.69 61.58 2cql s THR 19 Cb -0.16 -2.93 -0.03 0.00 0.01 0.00 0.00 72.50 69.39 2cql s THR 19 CO 0.04 0.48 0.08 -0.76 -0.69 0.00 0.00 174.62 173.77 2cql s LEU 20 N 0.32 3.48 -0.32 4.42 1.43 -1.26 -0.83 118.68 125.92 2cql s LEU 20 Ca -0.00 -0.19 0.00 0.00 -1.03 0.00 0.00 54.13 52.91 2cql s LEU 20 Cb -0.13 -1.94 0.10 0.00 0.03 0.00 0.00 46.19 44.25 2cql s LEU 20 CO 0.02 -0.03 0.09 -0.54 0.23 0.00 0.00 176.35 176.11 2cql s LYS 21 N 1.62 0.87 4.60 1.70 1.02 -0.75 -5.02 119.74 123.79 2cql s LYS 21 Ca 0.06 -1.25 0.00 0.00 0.02 0.00 0.00 55.97 54.81 2cql s LYS 21 Cb -0.15 -2.25 0.00 0.00 -0.52 0.00 0.00 37.83 34.91 2cql s LYS 21 CO 0.04 -0.98 0.00 0.41 -0.92 0.00 0.00 175.35 173.90 2cql n GLY 22 N 4.72 0.67 0.44 -3.33 0.00 -1.26 -0.80 105.19 105.62 2cql n GLY 22 Ca -0.01 0.54 0.08 0.00 0.00 0.00 0.00 46.02 46.63 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 1.77 -4.95 1.61 1.74 -1.26 -4.99 116.66 110.58 2cql n ARG 23 Ca 0.00 -2.80 -0.32 0.00 -0.77 0.00 0.00 57.85 53.96 2cql n ARG 23 Cb 0.00 -1.63 -0.16 0.00 -1.02 0.00 0.00 32.46 29.65 2cql n ARG 23 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 2cql s THR 24 N -2.95 2.43 -0.30 0.55 2.01 0.02 -1.08 115.64 116.32 2cql s THR 24 Ca 0.36 -0.88 -0.09 0.00 0.31 0.00 0.00 61.69 61.40 2cql s THR 24 Cb 0.32 -1.98 -0.01 0.00 0.01 0.00 0.00 72.50 70.85 2cql s THR 24 CO 0.03 0.54 0.13 -0.69 -0.69 0.00 0.00 174.62 173.94 2cql s VAL 25 N 0.44 4.47 -0.17 3.82 1.01 0.73 -1.80 120.40 128.90 2cql s VAL 25 Ca -0.14 -0.43 -0.06 0.00 0.00 0.00 0.00 61.98 61.35 2cql s VAL 25 Cb -0.17 -3.26 -0.04 0.00 0.00 0.00 0.00 36.38 32.91 2cql s VAL 25 CO 0.06 0.10 0.04 -0.63 0.00 0.00 0.00 175.10 174.67 2cql s ILE 26 N 1.60 4.59 -0.07 2.22 1.01 -0.01 -0.16 121.20 130.38 2cql s ILE 26 Ca 0.04 -0.11 0.04 0.00 0.00 0.00 0.00 60.65 60.62 2cql s ILE 26 Cb -0.17 -3.04 0.00 0.00 0.01 0.00 0.00 42.46 39.26 2cql s ILE 26 CO 0.05 0.49 -0.19 -0.69 0.00 0.00 0.00 174.94 174.60 2cql s VAL 27 N 0.20 1.67 -0.08 2.92 1.01 0.17 -0.51 120.40 125.78 2cql s VAL 27 Ca 0.03 -0.81 0.03 0.00 0.00 0.00 0.00 61.98 61.23 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 0.01 0.47 -0.17 -0.75 0.00 0.00 0.00 175.10 174.66 2cql s LYS 28 N 0.29 2.25 0.16 2.72 2.20 0.13 -0.40 119.74 127.09 2cql s LYS 28 Ca -0.12 -0.61 0.02 0.00 -0.36 0.00 0.00 55.97 54.90 2cql s LYS 28 Cb -0.15 -1.77 -0.05 0.00 -1.51 0.00 0.00 37.83 34.35 2cql s LYS 28 CO 0.05 0.10 -0.00 0.20 -0.36 0.00 0.00 175.35 175.34 2cql s GLY 29 N 0.51 1.17 0.00 5.54 0.00 0.26 -1.88 107.32 112.93 2cql s GLY 29 Ca -0.16 -1.56 0.15 0.00 0.00 0.00 0.00 44.72 43.15 2cql s GLY 29 CO 0.06 -1.52 1.31 -1.55 0.00 0.00 0.00 173.10 171.40 2cql n PRO 30 N -0.22 0.48 0.00 2.90 -0.04 -0.97 -1.90 135.00 135.26 2cql n PRO 30 Ca -0.07 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.40 2cql n PRO 30 Cb 0.63 -1.48 -0.02 0.00 -0.04 0.00 0.00 33.50 32.59 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 -0.98 5.58 0.00 0.54 5.12 0.95 -5.01 116.66 122.85 2cql n ARG 31 Ca 0.11 -0.04 0.00 0.00 -1.93 0.00 0.00 57.85 55.99 2cql n ARG 31 Cb 0.05 -0.67 0.00 0.00 -1.16 0.00 0.00 32.46 30.68 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 1.02 2.11 3.22 -0.13 0.00 -0.80 -4.87 105.19 105.74 2cql n GLY 32 Ca 0.01 -1.10 -0.33 0.00 0.00 0.00 0.00 46.02 44.59 2cql n GLY 32 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2cql s THR 33 N -2.00 2.53 -0.03 2.61 2.01 -1.26 -0.57 115.64 118.92 2cql s THR 33 Ca 0.00 -0.80 0.04 0.00 0.31 0.00 0.00 61.69 61.24 2cql s THR 33 Cb 0.00 -2.08 -0.00 0.00 0.01 0.00 0.00 72.50 70.43 2cql s THR 33 CO 0.00 0.51 -0.14 -0.76 -0.69 0.00 0.00 174.62 173.54 2cql s LEU 34 N 1.07 1.89 0.07 4.42 1.43 0.46 -5.01 118.68 123.02 2cql s LEU 34 Ca -0.00 -0.29 0.01 0.00 -1.03 0.00 0.00 54.13 52.82 2cql s LEU 34 Cb -0.14 -0.81 -0.04 0.00 0.03 0.00 0.00 46.19 45.23 2cql s LEU 34 CO -0.05 0.13 -0.06 0.00 0.23 0.00 0.00 176.35 176.60 2cql s ARG 35 N 0.02 0.69 0.00 1.70 1.70 -1.26 0.46 118.95 122.26 2cql s ARG 35 Ca -0.02 -1.12 0.01 0.00 -0.47 0.00 0.00 55.73 54.12 2cql s ARG 35 Cb -0.10 -0.14 -0.00 0.00 -0.57 0.00 0.00 34.95 34.14 2cql s ARG 35 CO 0.01 -0.02 -0.02 0.50 -1.08 0.00 0.00 175.30 174.70 2cql s ARG 36 N -3.11 0.16 -0.17 3.89 6.06 0.77 -4.98 118.95 121.58 2cql s ARG 36 Ca 0.04 -0.14 -0.01 0.00 -2.50 0.00 0.00 55.73 53.11 2cql s ARG 36 Cb 0.01 -0.10 -0.01 0.00 0.06 0.00 0.00 34.95 34.91 2cql s ARG 36 CO -0.04 0.03 -0.12 0.34 -2.50 0.00 0.00 175.30 173.01 2cql s ASP 37 N -0.25 3.94 -0.16 -2.12 2.15 -1.26 -0.19 116.67 118.78 2cql s ASP 37 Ca -0.02 -0.40 0.16 0.00 0.43 0.00 0.00 52.55 52.72 2cql s ASP 37 Cb -0.02 -1.63 0.34 0.00 -0.30 0.00 0.00 42.92 41.32 2cql s ASP 37 CO -0.00 0.08 1.19 0.49 -0.17 0.00 0.00 175.17 176.76 2cql n PHE 38 N 4.11 0.07 0.12 -5.34 3.72 -0.24 -4.83 117.46 115.07 2cql n PHE 38 Ca -0.19 -1.16 -0.07 0.00 -0.05 0.00 0.00 57.45 55.99 2cql n PHE 38 Cb 0.52 -0.20 -0.03 0.00 -0.94 0.00 0.00 39.48 38.83 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 0.40 -0.46 -1.60 4.37 -0.73 -1.93 -1.90 115.58 113.73 2cql h ASN 39 Ca 0.01 0.03 0.46 0.00 1.87 0.00 0.00 56.30 58.67 2cql h ASN 39 Cb 1.03 0.14 -0.06 0.00 0.27 0.00 0.00 38.32 39.70 2cql h ASN 39 CO 0.02 -0.25 1.32 0.00 -0.37 0.00 0.00 177.43 178.16 2cql n HIS 40 N -3.35 0.00 -3.51 0.67 1.44 -1.26 -4.09 115.22 105.12 2cql n HIS 40 Ca -0.05 0.00 -0.37 0.00 -2.01 0.00 0.00 57.72 55.30 2cql n HIS 40 Cb 0.17 -0.40 -0.07 0.00 0.12 0.00 0.00 29.99 29.81 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 -4.65 5.26 -0.48 0.61 1.01 -0.71 -5.05 121.20 117.19 2cql s ILE 41 Ca -0.04 0.63 -0.19 0.00 0.00 0.00 0.00 60.65 61.06 2cql s ILE 41 Cb 0.22 -3.66 0.05 0.00 0.01 0.00 0.00 42.46 39.08 2cql s ILE 41 CO 0.72 0.41 0.58 0.20 0.00 0.00 0.00 174.94 176.85 2cql s ASN 42 N 0.25 6.22 0.17 3.58 0.01 -1.26 -4.92 114.94 119.00 2cql s ASN 42 Ca 0.19 -0.85 0.04 0.00 -0.71 0.00 0.00 52.86 51.52 2cql s ASN 42 Cb -0.14 -2.27 -0.01 0.00 0.41 0.00 0.00 41.25 39.24 2cql s ASN 42 CO 0.06 -0.81 0.14 1.33 -1.51 0.00 0.00 177.10 176.31 2cql n VAL 43 N 5.58 0.00 -4.93 1.60 0.24 -1.26 -4.76 118.33 114.79 2cql n VAL 43 Ca -0.07 -1.25 -0.33 0.00 -2.04 0.00 0.00 64.34 60.65 2cql n VAL 43 Cb 0.46 0.61 -0.15 0.00 -1.47 0.00 0.00 33.84 33.29 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 -2.71 3.11 -0.01 7.34 8.01 0.83 -5.02 118.70 130.24 2cql s GLU 44 Ca 0.20 -0.75 -0.03 0.00 0.01 0.00 0.00 54.97 54.40 2cql s GLU 44 Cb 0.01 -2.48 -0.00 0.00 -4.31 0.00 0.00 34.13 27.35 2cql s GLU 44 CO 0.14 0.29 0.06 -0.51 0.01 0.00 0.00 175.26 175.25 2cql s LEU 45 N 0.13 1.81 0.03 1.80 1.43 -1.26 -0.74 118.68 121.89 2cql s LEU 45 Ca -0.08 -0.08 -0.00 0.00 -1.03 0.00 0.00 54.13 52.93 2cql s LEU 45 Cb -0.15 0.30 -0.03 0.00 0.03 0.00 0.00 46.19 46.34 2cql s LEU 45 CO 0.05 -0.16 -0.03 -0.44 0.23 0.00 0.00 176.35 176.00 2cql s SER 46 N -0.60 0.37 -0.21 2.29 0.01 -0.91 -5.01 113.70 109.64 2cql s SER 46 Ca -0.07 -0.72 -0.07 0.00 1.31 0.00 0.00 55.95 56.40 2cql s SER 46 Cb -0.04 0.14 -0.04 0.00 0.21 0.00 0.00 66.02 66.29 2cql s SER 46 CO 0.00 -0.43 0.06 -0.22 0.41 0.00 0.00 173.24 173.06 2cql s LEU 47 N -2.11 3.63 -0.01 2.44 2.96 -1.26 0.00 118.68 124.33 2cql s LEU 47 Ca -0.06 -0.05 0.07 0.00 -0.22 0.00 0.00 54.13 53.87 2cql s LEU 47 Cb -0.02 -1.94 -0.02 0.00 0.50 0.00 0.00 46.19 44.71 2cql s LEU 47 CO -0.05 0.09 -0.21 -0.76 -1.32 0.00 0.00 176.35 174.10 2cql s LEU 48 N 0.89 2.06 -0.11 -0.68 1.43 -0.59 -4.94 118.68 116.73 2cql s LEU 48 Ca 0.03 -0.40 0.24 0.00 -1.03 0.00 0.00 54.13 52.98 2cql s LEU 48 Cb -0.14 -1.07 0.46 0.00 0.03 0.00 0.00 46.19 45.47 2cql s LEU 48 CO 0.03 0.25 1.15 0.61 0.23 0.00 0.00 176.35 178.61 2cql n GLY 49 N 2.47 1.34 0.35 -3.19 0.00 -1.26 0.04 105.19 104.94 2cql n GLY 49 Ca -0.15 -0.93 0.05 0.00 0.00 0.00 0.00 46.02 44.99 2cql n GLY 49 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2cql n LYS 50 N 0.00 -0.11 0.00 1.61 4.76 -1.26 -3.98 118.16 119.19 2cql n LYS 50 Ca 0.06 1.50 0.00 0.00 -2.87 0.00 0.00 58.31 57.00 2cql n LYS 50 Cb 0.99 -2.24 0.00 0.00 -1.84 0.00 0.00 35.03 31.94 2cql n LYS 50 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 2cql n LYS 51 N -5.55 0.00 -4.03 1.97 5.02 -1.26 -5.12 118.16 109.20 2cql n LYS 51 Ca 0.15 0.00 -0.08 0.00 -2.02 0.00 0.00 58.31 56.35 2cql n LYS 51 Cb 0.47 -0.65 -0.09 0.00 -0.02 0.00 0.00 35.03 34.73 2cql n LYS 51 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 2cql s LYS 52 N -1.73 0.80 -0.44 1.97 2.20 -1.26 -5.08 119.74 116.20 2cql s LYS 52 Ca 0.00 -1.19 -0.39 0.00 -0.36 0.00 0.00 55.97 54.02 2cql s LYS 52 Cb 0.00 0.27 -0.15 0.00 -1.51 0.00 0.00 37.83 36.44 2cql s LYS 52 CO 0.00 -0.22 2.18 1.63 -0.36 0.00 0.00 175.35 178.58 2cql n LYS 53 N -0.02 0.50 -4.24 4.03 5.02 -1.26 -4.36 118.16 117.84 2cql n LYS 53 Ca -0.12 0.13 -0.22 0.00 -2.02 0.00 0.00 58.31 56.09 2cql n LYS 53 Cb 0.62 -1.96 -0.12 0.00 -0.02 0.00 0.00 35.03 33.55 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 6.20 0.99 -0.12 1.97 0.52 0.11 -1.75 118.95 126.88 2cql s ARG 54 Ca 1.15 -1.07 0.03 0.00 -0.52 0.00 0.00 55.73 55.33 2cql s ARG 54 Cb -1.19 -1.15 0.00 0.00 0.52 0.00 0.00 34.95 33.14 2cql s ARG 54 CO 0.57 0.26 -0.23 -1.17 0.02 0.00 0.00 175.30 174.76 2cql s LEU 55 N -1.82 2.09 -0.21 2.53 2.96 -0.77 -1.54 118.68 121.92 2cql s LEU 55 Ca 0.03 -0.58 -0.17 0.00 -0.22 0.00 0.00 54.13 53.19 2cql s LEU 55 Cb -0.10 -1.42 -0.03 0.00 0.50 0.00 0.00 46.19 45.14 2cql s LEU 55 CO 0.03 0.12 0.46 -0.60 -1.32 0.00 0.00 176.35 175.05 2cql s ARG 56 N 0.56 4.17 -0.26 1.98 3.52 0.10 0.17 118.95 129.18 2cql s ARG 56 Ca -0.14 0.30 -0.09 0.00 -0.13 0.00 0.00 55.73 55.68 2cql s ARG 56 Cb -0.17 -3.56 -0.03 0.00 -1.56 0.00 0.00 34.95 29.63 2cql s ARG 56 CO 0.04 -0.13 0.11 0.08 -0.81 0.00 0.00 175.30 174.60 2cql s VAL 57 N 1.58 4.64 -0.07 7.11 1.01 0.82 -2.15 120.40 133.34 2cql s VAL 57 Ca 0.21 -0.09 -0.00 0.00 0.00 0.00 0.00 61.98 62.10 2cql s VAL 57 Cb -0.15 -3.20 0.02 0.00 0.00 0.00 0.00 36.38 33.05 2cql s VAL 57 CO 0.09 0.29 -0.03 -0.62 0.00 0.00 0.00 175.10 174.83 2cql s ASP 58 N 1.66 1.46 0.43 3.32 -1.08 0.08 -2.05 116.67 120.48 2cql s ASP 58 Ca 0.06 -0.14 0.08 0.00 -0.52 0.00 0.00 52.55 52.03 2cql s ASP 58 Cb -0.16 -0.52 -0.01 0.00 -1.46 0.00 0.00 42.92 40.78 2cql s ASP 58 CO 0.06 -0.13 0.44 -0.54 0.52 0.00 0.00 175.17 175.52 2cql s LYS 59 N 1.52 2.59 0.60 4.34 -0.14 -1.26 -0.12 119.74 127.28 2cql s LYS 59 Ca -0.01 -1.48 -0.17 0.00 -1.36 0.00 0.00 55.97 52.95 2cql s LYS 59 Cb -0.13 -2.47 -0.15 0.00 -1.68 0.00 0.00 37.83 33.40 2cql s LYS 59 CO -0.04 -0.24 -0.27 0.91 -0.76 0.00 0.00 175.35 174.95 2cql n TRP 60 N -1.65 -3.34 -3.46 3.18 7.02 -1.26 -4.79 117.44 113.14 2cql n TRP 60 Ca 0.05 0.34 -0.43 0.00 -1.02 0.00 0.00 57.50 56.44 2cql n TRP 60 Cb 0.61 -1.60 -0.06 0.00 -2.42 0.00 0.00 31.31 27.84 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 -1.96 3.43 0.00 -5.99 0.51 -1.26 -4.63 118.94 109.05 2cql s TRP 61 Ca 0.52 -1.80 0.00 0.00 -2.12 0.00 0.00 56.10 52.70 2cql s TRP 61 Cb -0.42 -3.62 0.00 0.00 -0.81 0.00 0.00 33.47 28.63 2cql s TRP 61 CO 0.68 -0.99 0.00 0.41 -0.51 0.00 0.00 176.95 176.54 2cql n GLY 62 N 4.72 1.14 2.05 0.98 0.00 -1.26 -4.90 105.19 107.92 2cql n GLY 62 Ca -0.05 0.34 -0.14 0.00 0.00 0.00 0.00 46.02 46.18 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 -2.80 -0.90 1.61 5.15 -1.26 -4.79 115.26 112.28 2cql n ASN 63 Ca 0.00 -0.40 -0.01 0.00 -0.60 0.00 0.00 54.58 53.57 2cql n ASN 63 Cb 0.00 -0.56 0.06 0.00 -0.53 0.00 0.00 39.78 38.74 2cql n ASN 63 CO 0.00 0.00 0.00 0.54 1.40 0.00 0.00 177.26 179.20 2cql n ARG 64 N -2.46 1.54 0.08 1.20 1.74 -1.26 -3.86 116.66 113.64 2cql n ARG 64 Ca 0.06 -0.54 -0.08 0.00 -0.77 0.00 0.00 57.85 56.52 2cql n ARG 64 Cb 0.28 -1.50 -0.06 0.00 -1.02 0.00 0.00 32.46 30.16 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 0.53 0.10 -0.80 5.56 1.63 -1.95 -3.25 116.57 118.39 2cql h LYS 65 Ca 0.04 -0.14 0.08 0.00 -0.85 0.00 0.00 60.65 59.77 2cql h LYS 65 Cb 0.94 0.05 -0.05 0.00 -0.60 0.00 0.00 32.23 32.57 2cql h LYS 65 CO 0.12 0.98 0.53 1.05 -3.45 0.00 0.00 179.45 178.68 2cql h GLU 66 N 0.04 0.79 -0.01 1.90 -0.00 -1.82 -0.59 114.58 114.88 2cql h GLU 66 Ca -0.04 -0.05 0.01 0.00 -0.00 0.00 0.00 59.36 59.28 2cql h GLU 66 Cb 1.66 -0.18 -0.01 0.00 -0.00 0.00 0.00 28.75 30.22 2cql h GLU 66 CO 0.14 0.52 -0.04 1.25 -0.00 0.00 0.00 179.01 180.88 2cql h LEU 67 N 0.81 -0.10 -0.50 3.06 5.85 -1.86 0.06 115.31 122.62 2cql h LEU 67 Ca 0.36 0.02 -0.07 0.00 0.84 0.00 0.00 57.88 59.03 2cql h LEU 67 Cb 0.34 0.05 -0.02 0.00 0.37 0.00 0.00 40.66 41.40 2cql h LEU 67 CO -0.13 -0.05 0.03 0.00 -0.34 0.00 0.00 178.44 177.95 2cql h ALA 68 N 0.95 0.67 -1.00 1.25 0.00 -1.54 -2.19 119.26 117.41 2cql h ALA 68 Ca 0.02 -0.27 0.02 0.00 0.00 0.00 0.00 54.91 54.68 2cql h ALA 68 Cb 0.08 -0.19 -0.05 0.00 0.00 0.00 0.00 17.79 17.64 2cql h ALA 68 CO -0.05 0.45 0.66 1.15 0.00 0.00 0.00 179.25 181.46 2cql h THR 69 N 0.73 1.24 -0.42 0.00 2.02 -0.89 -2.23 112.91 113.36 2cql h THR 69 Ca 0.15 -0.46 -0.13 0.00 0.77 0.00 0.00 66.41 66.74 2cql h THR 69 Cb 0.47 -0.21 -0.01 0.00 -1.74 0.00 0.00 68.15 66.66 2cql h THR 69 CO 0.02 0.24 -0.25 0.58 0.37 0.00 0.00 175.52 176.48 2cql h VAL 70 N 1.33 1.27 -0.66 3.16 2.07 -0.82 -2.44 116.25 120.17 2cql h VAL 70 Ca 0.37 -1.40 0.02 0.00 0.82 0.00 0.00 66.70 66.50 2cql h VAL 70 Cb -0.12 1.22 -0.04 0.00 -1.52 0.00 0.00 31.29 30.83 2cql h VAL 70 CO -0.09 0.47 0.43 0.03 0.02 0.00 0.00 177.57 178.43 2cql h ARG 71 N 0.76 0.83 0.06 1.57 2.47 -0.86 0.25 114.38 119.46 2cql h ARG 71 Ca 0.09 -0.05 -0.00 0.00 -1.26 0.00 0.00 59.98 58.76 2cql h ARG 71 Cb 0.81 -0.19 0.00 0.00 -1.65 0.00 0.00 29.97 28.94 2cql h ARG 71 CO 0.07 0.55 -0.03 1.15 0.56 0.00 0.00 179.97 182.27 2cql h THR 72 N 0.86 1.13 -0.18 2.04 2.02 -1.34 -2.05 112.91 115.39 2cql h THR 72 Ca 0.25 -0.63 -0.00 0.00 0.77 0.00 0.00 66.41 66.80 2cql h THR 72 Cb -0.05 1.54 -0.01 0.00 -1.74 0.00 0.00 68.15 67.89 2cql h THR 72 CO -0.07 0.16 0.11 0.40 0.37 0.00 0.00 175.52 176.48 2cql h ILE 73 N -0.35 1.08 -0.59 3.11 2.04 -1.27 -1.96 117.51 119.57 2cql h ILE 73 Ca -0.01 -0.19 0.09 0.00 1.00 0.00 0.00 64.86 65.75 2cql h ILE 73 Cb 0.32 0.88 -0.07 0.00 -0.74 0.00 0.00 36.82 37.20 2cql h ILE 73 CO 0.01 0.07 0.22 0.00 0.00 0.00 0.00 178.15 178.46 2cql h SER 75 N 0.41 0.82 0.07 0.00 0.87 -1.11 0.19 113.55 114.80 2cql h SER 75 Ca 0.29 -0.09 -0.00 0.00 -1.23 0.00 0.00 61.79 60.76 2cql h SER 75 Cb 0.34 -0.21 0.00 0.00 -0.44 0.00 0.00 62.40 62.10 2cql h SER 75 CO -0.29 0.70 -0.04 0.45 -0.53 0.00 0.00 176.83 177.13 2cql h HIS 76 N 0.90 -0.09 -0.04 2.24 -0.00 -0.41 0.24 115.15 117.99 2cql h HIS 76 Ca 0.22 -0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.59 2cql h HIS 76 Cb 0.11 0.03 -0.00 0.00 -0.00 0.00 0.00 27.41 27.55 2cql h HIS 76 CO 0.01 0.16 0.02 0.28 -0.00 0.00 0.00 177.93 178.39 2cql h VAL 77 N -0.34 1.13 -0.62 2.45 2.07 -1.01 -1.11 116.25 118.83 2cql h VAL 77 Ca -0.01 -0.39 -0.01 0.00 0.82 0.00 0.00 66.70 67.11 2cql h VAL 77 Cb 0.29 1.32 -0.03 0.00 -1.52 0.00 0.00 31.29 31.35 2cql h VAL 77 CO 0.02 0.11 0.33 1.56 0.02 0.00 0.00 177.57 179.60 2cql h GLN 78 N -0.09 0.87 -0.36 1.57 1.08 -0.98 -2.27 115.11 114.93 2cql h GLN 78 Ca 0.01 -0.11 -0.03 0.00 -1.45 0.00 0.00 58.65 57.08 2cql h GLN 78 Cb 0.16 -0.17 -0.02 0.00 -0.05 0.00 0.00 27.48 27.40 2cql h GLN 78 CO -0.00 0.67 0.09 -0.97 -0.95 0.00 0.00 178.83 177.67 2cql h ASN 79 N 0.84 0.47 -0.11 1.46 -1.24 -0.40 -2.29 115.58 114.32 2cql h ASN 79 Ca 0.22 -0.06 -0.02 0.00 0.71 0.00 0.00 56.30 57.15 2cql h ASN 79 Cb 0.06 -0.12 -0.00 0.00 0.73 0.00 0.00 38.32 38.98 2cql h ASN 79 CO -0.03 0.48 0.01 0.24 -1.29 0.00 0.00 177.43 176.83 2cql h MET 80 N 0.51 0.18 -0.18 6.67 2.86 -0.66 -0.33 114.93 123.98 2cql h MET 80 Ca 0.12 -0.06 0.02 0.00 -2.06 0.00 0.00 59.70 57.73 2cql h MET 80 Cb 0.19 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 31.81 2cql h MET 80 CO -0.00 0.42 0.03 0.82 1.06 0.00 0.00 176.91 179.23 2cql h ILE 81 N -0.08 0.91 -0.70 -1.22 2.04 -1.17 0.12 117.51 117.42 2cql h ILE 81 Ca 0.03 -0.03 -0.03 0.00 1.00 0.00 0.00 64.86 65.82 2cql h ILE 81 Cb 0.34 0.80 -0.03 0.00 -0.74 0.00 0.00 36.82 37.19 2cql h ILE 81 CO 0.00 0.02 0.31 0.11 0.00 0.00 0.00 178.15 178.59 2cql h LYS 82 N 0.10 1.02 -0.08 2.37 6.56 -1.41 0.22 116.57 125.35 2cql h LYS 82 Ca 0.08 -0.17 -0.08 0.00 -1.06 0.00 0.00 60.65 59.42 2cql h LYS 82 Cb 0.08 -0.18 -0.01 0.00 -0.57 0.00 0.00 32.23 31.55 2cql h LYS 82 CO -0.12 0.82 -0.33 0.78 -2.06 0.00 0.00 179.45 178.55 2cql h GLY 83 N 0.98 0.17 0.80 3.86 0.00 -0.63 1.20 103.07 109.45 2cql h GLY 83 Ca 0.24 -0.14 0.00 0.00 0.00 0.00 0.00 47.33 47.43 2cql h GLY 83 CO -0.03 0.12 -0.51 3.33 0.00 0.00 0.00 176.54 179.46 2cql n VAL 84 N -4.11 0.00 0.07 4.60 0.24 0.38 -1.58 118.33 117.93 2cql n VAL 84 Ca -0.01 -0.02 0.05 0.00 -2.04 0.00 0.00 64.34 62.31 2cql n VAL 84 Cb 0.40 0.34 -0.07 0.00 -1.47 0.00 0.00 33.84 33.04 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 -1.37 0.00 -0.03 3.34 -2.24 0.75 -0.04 114.28 114.68 2cql n THR 85 Ca 0.06 -0.23 -0.07 0.00 -2.27 0.00 0.00 64.05 61.55 2cql n THR 85 Cb 0.34 0.41 -0.03 0.00 -2.10 0.00 0.00 70.33 68.95 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 -1.72 0.81 0.00 3.22 4.77 0.41 -4.85 117.00 119.64 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 0.23 -0.20 0.00 0.00 -2.33 0.00 0.00 43.42 41.11 2cql n LEU 86 CO 0.19 0.20 0.00 0.61 -1.33 0.00 0.00 177.39 177.07 2cql n GLY 87 N 2.65 0.94 2.85 -0.72 0.00 -0.61 -5.02 105.19 105.27 2cql n GLY 87 Ca -0.13 -1.90 -0.30 0.00 0.00 0.00 0.00 46.02 43.68 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 -2.97 4.20 0.00 1.61 0.15 -1.26 -4.36 113.70 111.08 2cql s SER 88 Ca 0.00 -1.72 0.00 0.00 0.70 0.00 0.00 55.95 54.93 2cql s SER 88 Cb 0.00 -1.13 0.00 0.00 -1.71 0.00 0.00 66.02 63.18 2cql s SER 88 CO 0.00 -0.38 0.00 0.61 1.20 0.00 0.00 173.24 174.67 2cql n GLY 89 N 4.65 6.13 0.26 9.45 0.00 -1.26 -5.03 105.19 119.39 2cql n GLY 89 Ca -0.02 -1.63 0.15 0.00 0.00 0.00 0.00 46.02 44.52 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 -4.02 1.61 0.13 -2.07 -3.44 132.00 124.21 2cql h PRO 90 Ca 0.00 0.00 -0.34 0.00 -0.87 0.00 0.00 66.00 64.79 2cql h PRO 90 Cb 0.00 0.00 -0.08 0.00 0.13 0.00 0.00 31.00 31.05 2cql h PRO 90 CO 0.00 0.08 1.53 0.45 -0.23 0.00 0.00 178.00 179.83 2cql n SER 91 N -3.23 -0.50 -0.03 1.44 2.88 -1.26 -4.73 113.62 108.18 2cql n SER 91 Ca 0.00 -0.16 -0.09 0.00 -1.33 0.00 0.00 58.87 57.30 2cql n SER 91 Cb 0.33 -0.58 -0.02 0.00 -0.75 0.00 0.00 64.21 63.19 2cql n SER 91 CO 0.00 0.00 0.00 0.77 -1.23 0.00 0.00 175.04 174.58 2cql h SER 92 N 9.23 -0.77 0.00 -3.46 4.64 -2.06 -3.53 113.55 117.61 2cql h SER 92 Ca -0.00 0.13 0.00 0.00 -0.47 0.00 0.00 61.79 61.45 2cql h SER 92 Cb 0.98 0.36 0.00 0.00 -0.31 0.00 0.00 62.40 63.42 2cql h SER 92 CO 1.22 -0.28 0.00 0.61 -0.87 0.00 0.00 176.83 177.51