#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 4.46 0.25 1.61 0.15 -1.26 -5.01 113.70 113.90 2cql s SER -5 Ca 0.00 -0.20 -0.06 0.00 0.70 0.00 0.00 55.95 56.39 2cql s SER -5 Cb 0.00 -1.65 0.46 0.00 -1.71 0.00 0.00 66.02 63.12 2cql s SER -5 CO 0.00 0.19 1.66 0.77 1.20 0.00 0.00 173.24 177.06 2cql h SER -4 N 6.56 -0.15 0.00 5.45 4.64 -2.12 -3.47 113.55 124.46 2cql h SER -4 Ca -0.30 0.17 0.00 0.00 -0.47 0.00 0.00 61.79 61.18 2cql h SER -4 Cb 1.20 0.26 0.00 0.00 -0.31 0.00 0.00 62.40 63.55 2cql h SER -4 CO 0.59 -0.11 0.00 0.61 -0.87 0.00 0.00 176.83 177.05 2cql n GLY -3 N -1.38 1.03 3.52 -0.77 0.00 -1.26 -4.95 105.19 101.38 2cql n GLY -3 Ca 0.14 -1.09 -0.25 0.00 0.00 0.00 0.00 46.02 44.82 2cql n GLY -3 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cql s SER -2 N -4.00 3.70 -0.18 1.61 1.04 -1.26 -5.15 113.70 109.46 2cql s SER -2 Ca 0.00 -1.10 -0.19 0.00 0.48 0.00 0.00 55.95 55.13 2cql s SER -2 Cb 0.00 -0.34 0.05 0.00 0.10 0.00 0.00 66.02 65.83 2cql s SER -2 CO 0.00 -0.09 0.53 -0.44 0.98 0.00 0.00 173.24 174.23 2cql s SER -1 N -3.57 -0.54 0.00 7.02 0.01 -1.26 -5.17 113.70 110.19 2cql s SER -1 Ca 0.31 0.98 0.00 0.00 1.31 0.00 0.00 55.95 58.55 2cql s SER -1 Cb -0.01 1.00 0.00 0.00 0.21 0.00 0.00 66.02 67.21 2cql s SER -1 CO 0.16 -0.24 0.00 0.61 0.41 0.00 0.00 173.24 174.18 2cql n GLY 0 N 2.52 0.94 3.83 3.44 0.00 -1.26 -5.05 105.19 109.60 2cql n GLY 0 Ca -0.15 -1.45 -0.36 0.00 0.00 0.00 0.00 46.02 44.06 2cql n GLY 0 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 2cql s MET 1 N 0.18 3.30 -0.02 1.61 1.00 -1.26 -5.11 119.30 119.00 2cql s MET 1 Ca 0.00 -0.24 0.05 0.00 0.00 0.00 0.00 55.69 55.50 2cql s MET 1 Cb 0.00 -3.06 -0.03 0.00 0.00 0.00 0.00 34.83 31.74 2cql s MET 1 CO 0.00 0.74 -0.17 -1.59 0.00 0.00 0.00 175.02 174.00 2cql s LYS 2 N -1.12 2.35 -0.50 2.03 -2.85 -1.26 -5.04 119.74 113.35 2cql s LYS 2 Ca 0.16 -0.80 0.03 0.00 -1.00 0.00 0.00 55.97 54.37 2cql s LYS 2 Cb -0.12 -2.28 0.43 0.00 -2.06 0.00 0.00 37.83 33.80 2cql s LYS 2 CO 0.06 0.60 1.49 0.25 0.10 0.00 0.00 175.35 177.84 2cql n THR 3 N 2.15 2.91 0.21 3.79 -2.24 -1.26 -4.54 114.28 115.30 2cql n THR 3 Ca -0.17 -4.11 0.12 0.00 -2.27 0.00 0.00 64.05 57.62 2cql n THR 3 Cb 0.52 -1.19 0.16 0.00 -2.10 0.00 0.00 70.33 67.72 2cql n THR 3 CO 0.00 0.00 0.00 0.40 -0.57 0.00 0.00 175.07 174.90 2cql h ILE 4 N 1.98 0.00 -2.53 2.28 1.08 -1.97 -3.47 117.51 114.89 2cql h ILE 4 Ca 0.44 -1.00 -0.54 0.00 -0.39 0.00 0.00 64.86 63.37 2cql h ILE 4 Cb 0.99 1.96 0.23 0.00 -3.07 0.00 0.00 36.82 36.93 2cql h ILE 4 CO 1.08 0.00 -1.37 0.00 -0.69 0.00 0.00 178.15 177.17 2cql n LEU 5 N -3.07 -3.55 -4.65 1.44 -0.00 -1.26 -5.00 117.00 100.91 2cql n LEU 5 Ca 0.04 0.22 -0.24 0.00 -0.00 0.00 0.00 56.01 56.03 2cql n LEU 5 Cb 0.53 -0.93 -0.08 0.00 -0.00 0.00 0.00 43.42 42.94 2cql n LEU 5 CO 0.34 -4.90 -0.28 -0.44 -0.00 0.00 0.00 177.39 172.12 2cql s SER 6 N -1.42 4.32 0.02 1.45 0.01 -1.26 -5.14 113.70 111.67 2cql s SER 6 Ca 0.47 -0.92 0.04 0.00 1.31 0.00 0.00 55.95 56.85 2cql s SER 6 Cb -0.18 -0.60 -0.03 0.00 0.21 0.00 0.00 66.02 65.42 2cql s SER 6 CO 0.76 -0.23 -0.07 0.54 0.41 0.00 0.00 173.24 174.64 2cql s ASN 7 N -3.74 4.58 0.05 2.44 2.20 -1.26 -4.82 114.94 114.39 2cql s ASN 7 Ca 0.35 -0.18 0.00 0.00 -0.94 0.00 0.00 52.86 52.09 2cql s ASN 7 Cb -0.01 -1.04 -0.04 0.00 -2.00 0.00 0.00 41.25 38.16 2cql s ASN 7 CO 0.20 0.26 0.17 -1.10 -2.94 0.00 0.00 177.10 173.69 2cql s GLN 8 N -1.55 3.28 0.00 3.55 -0.21 -0.76 -5.00 119.66 118.97 2cql s GLN 8 Ca 0.18 -0.50 0.07 0.00 0.02 0.00 0.00 55.36 55.13 2cql s GLN 8 Cb -0.11 -2.96 -0.02 0.00 1.00 0.00 0.00 33.01 30.92 2cql s GLN 8 CO 0.09 0.61 -0.22 0.95 -2.12 0.00 0.00 175.29 174.59 2cql s THR 9 N -1.44 1.76 0.07 -0.19 -4.23 -1.26 -0.72 115.64 109.62 2cql s THR 9 Ca 0.32 -1.04 0.05 0.00 -1.18 0.00 0.00 61.69 59.85 2cql s THR 9 Cb -0.13 -1.48 -0.04 0.00 1.34 0.00 0.00 72.50 72.20 2cql s THR 9 CO 0.25 0.42 -0.07 -0.69 -0.54 0.00 0.00 174.62 173.99 2cql s VAL 10 N -0.60 3.58 -0.02 2.29 1.01 0.13 -4.97 120.40 121.83 2cql s VAL 10 Ca 0.09 -1.04 0.02 0.00 0.00 0.00 0.00 61.98 61.05 2cql s VAL 10 Cb -0.09 -2.64 -0.03 0.00 0.00 0.00 0.00 36.38 33.62 2cql s VAL 10 CO -0.00 0.21 -0.06 -0.62 0.00 0.00 0.00 175.10 174.64 2cql s ASP 11 N -1.94 4.71 -0.01 3.32 -1.08 -1.26 -1.64 116.67 118.76 2cql s ASP 11 Ca 0.21 -0.09 0.03 0.00 -0.52 0.00 0.00 52.55 52.17 2cql s ASP 11 Cb -0.11 -1.14 -0.00 0.00 -1.46 0.00 0.00 42.92 40.20 2cql s ASP 11 CO 0.12 0.30 -0.09 -0.63 0.52 0.00 0.00 175.17 175.40 2cql s ILE 12 N -0.96 0.74 0.00 4.11 1.01 -0.58 -4.96 121.20 120.56 2cql s ILE 12 Ca 0.16 -0.37 0.00 0.00 0.00 0.00 0.00 60.65 60.44 2cql s ILE 12 Cb -0.11 -0.63 0.00 0.00 0.01 0.00 0.00 42.46 41.73 2cql s ILE 12 CO 0.06 0.22 0.00 -0.81 0.00 0.00 0.00 174.94 174.41 2cql n PRO 13 N 3.02 -0.49 -0.01 2.79 -0.04 -1.26 -4.30 135.00 134.71 2cql n PRO 13 Ca -0.15 0.00 0.08 0.00 -0.04 0.00 0.00 63.50 63.39 2cql n PRO 13 Cb 0.56 0.00 -0.12 0.00 -0.04 0.00 0.00 33.50 33.90 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 -1.11 0.78 -0.02 0.54 0.28 -1.26 -4.30 120.64 115.55 2cql n GLU 14 Ca 0.00 -0.11 0.12 0.00 -0.16 0.00 0.00 57.16 57.00 2cql n GLU 14 Cb 0.00 -1.35 0.58 0.00 1.43 0.00 0.00 31.44 32.10 2cql n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.16 0.00 0.00 177.13 175.26 2cql n ASN 15 N -1.91 0.77 -4.22 -1.84 5.15 -1.26 -4.81 115.26 107.15 2cql n ASN 15 Ca -0.02 -1.43 -0.25 0.00 -0.60 0.00 0.00 54.58 52.29 2cql n ASN 15 Cb 0.38 -0.03 -0.14 0.00 -0.53 0.00 0.00 39.78 39.46 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 -1.94 1.54 -0.14 3.44 1.01 -1.26 -4.49 120.40 118.56 2cql s VAL 16 Ca 0.35 -1.03 0.02 0.00 0.00 0.00 0.00 61.98 61.33 2cql s VAL 16 Cb 0.18 -1.32 0.01 0.00 0.00 0.00 0.00 36.38 35.24 2cql s VAL 16 CO 0.28 0.26 -0.22 -1.81 0.00 0.00 0.00 175.10 173.62 2cql s ASP 17 N -0.91 3.15 -0.07 3.32 1.11 -0.72 -4.81 116.67 117.74 2cql s ASP 17 Ca 0.07 -0.59 0.05 0.00 0.18 0.00 0.00 52.55 52.25 2cql s ASP 17 Cb -0.08 -1.45 -0.01 0.00 1.07 0.00 0.00 42.92 42.45 2cql s ASP 17 CO 0.01 0.09 -0.22 -0.63 1.18 0.00 0.00 175.17 175.59 2cql s ILE 18 N 0.77 2.28 -0.17 0.77 1.09 -1.26 -0.23 121.20 124.45 2cql s ILE 18 Ca -0.08 -0.97 0.01 0.00 -1.10 0.00 0.00 60.65 58.50 2cql s ILE 18 Cb -0.16 -1.86 0.01 0.00 -1.06 0.00 0.00 42.46 39.39 2cql s ILE 18 CO -0.01 0.56 -0.17 -0.89 -0.10 0.00 0.00 174.94 174.33 2cql s THR 19 N -0.05 2.35 -0.27 2.92 2.01 0.59 -4.97 115.64 118.23 2cql s THR 19 Ca -0.06 -0.86 -0.10 0.00 0.31 0.00 0.00 61.69 60.98 2cql s THR 19 Cb -0.15 -1.99 -0.04 0.00 0.01 0.00 0.00 72.50 70.33 2cql s THR 19 CO 0.05 0.52 0.16 -0.76 -0.69 0.00 0.00 174.62 173.89 2cql s LEU 20 N 1.13 3.86 -0.36 4.42 1.43 -1.26 -0.62 118.68 127.27 2cql s LEU 20 Ca 0.01 -0.06 0.03 0.00 -1.03 0.00 0.00 54.13 53.07 2cql s LEU 20 Cb -0.14 -2.07 0.11 0.00 0.03 0.00 0.00 46.19 44.12 2cql s LEU 20 CO -0.07 -0.04 0.10 -0.54 0.23 0.00 0.00 176.35 176.03 2cql s LYS 21 N 1.71 1.31 2.68 1.70 1.02 -0.31 -4.99 119.74 122.86 2cql s LYS 21 Ca 0.07 -1.76 0.00 0.00 0.02 0.00 0.00 55.97 54.30 2cql s LYS 21 Cb -0.16 -2.81 0.00 0.00 -0.52 0.00 0.00 37.83 34.34 2cql s LYS 21 CO 0.09 -0.99 0.00 0.41 -0.92 0.00 0.00 175.35 173.94 2cql n GLY 22 N 4.21 0.56 0.24 -3.33 0.00 -1.26 -1.00 105.19 104.62 2cql n GLY 22 Ca 0.03 0.56 0.07 0.00 0.00 0.00 0.00 46.02 46.68 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 0.96 -5.06 1.61 5.12 -1.26 -5.02 116.66 113.01 2cql n ARG 23 Ca 0.00 -2.23 -0.32 0.00 -1.93 0.00 0.00 57.85 53.37 2cql n ARG 23 Cb 0.00 -1.23 -0.17 0.00 -1.16 0.00 0.00 32.46 29.91 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 -2.13 2.17 -0.28 0.55 2.01 -0.17 -0.51 115.64 117.27 2cql s THR 24 Ca 0.25 -0.97 -0.09 0.00 0.31 0.00 0.00 61.69 61.19 2cql s THR 24 Cb 0.22 -1.84 -0.02 0.00 0.01 0.00 0.00 72.50 70.87 2cql s THR 24 CO 0.01 0.55 0.12 -0.69 -0.69 0.00 0.00 174.62 173.92 2cql s VAL 25 N 0.45 4.50 -0.15 3.82 1.01 0.24 -1.16 120.40 129.09 2cql s VAL 25 Ca -0.16 -0.29 -0.05 0.00 0.00 0.00 0.00 61.98 61.48 2cql s VAL 25 Cb -0.17 -3.21 -0.03 0.00 0.00 0.00 0.00 36.38 32.97 2cql s VAL 25 CO 0.06 0.19 0.01 -0.63 0.00 0.00 0.00 175.10 174.73 2cql s ILE 26 N 1.62 4.32 -0.09 2.22 1.01 0.21 -0.79 121.20 129.70 2cql s ILE 26 Ca 0.05 -0.21 0.04 0.00 0.00 0.00 0.00 60.65 60.53 2cql s ILE 26 Cb -0.16 -2.90 0.00 0.00 0.01 0.00 0.00 42.46 39.41 2cql s ILE 26 CO 0.05 0.50 -0.22 -0.69 0.00 0.00 0.00 174.94 174.58 2cql s VAL 27 N 0.16 1.89 -0.14 2.92 1.01 0.18 -0.30 120.40 126.12 2cql s VAL 27 Ca 0.01 -0.93 0.01 0.00 0.00 0.00 0.00 61.98 61.07 2cql s VAL 27 Cb -0.13 -1.64 0.02 0.00 0.00 0.00 0.00 36.38 34.63 2cql s VAL 27 CO 0.02 0.52 -0.16 -0.75 0.00 0.00 0.00 175.10 174.74 2cql s LYS 28 N 0.32 2.41 0.25 2.72 2.20 0.68 -0.60 119.74 127.73 2cql s LYS 28 Ca -0.16 -0.61 0.06 0.00 -0.36 0.00 0.00 55.97 54.90 2cql s LYS 28 Cb -0.17 -2.14 -0.05 0.00 -1.51 0.00 0.00 37.83 33.96 2cql s LYS 28 CO 0.07 -0.19 -0.06 0.20 -0.36 0.00 0.00 175.35 175.01 2cql s GLY 29 N 1.33 1.68 0.00 5.54 0.00 0.74 -1.75 107.32 114.86 2cql s GLY 29 Ca 0.02 -1.82 0.11 0.00 0.00 0.00 0.00 44.72 43.03 2cql s GLY 29 CO -0.09 -1.78 1.10 -1.55 0.00 0.00 0.00 173.10 170.78 2cql n PRO 30 N -0.50 0.49 0.00 2.90 -0.04 -0.87 -1.81 135.00 135.16 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 3.08 0.00 0.54 5.12 0.22 -4.99 116.66 119.77 2cql n ARG 31 Ca 0.08 -0.23 0.00 0.00 -1.93 0.00 0.00 57.85 55.78 2cql n ARG 31 Cb 0.04 -0.71 0.00 0.00 -1.16 0.00 0.00 32.46 30.62 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 0.50 0.36 3.03 -0.13 0.00 -0.75 -4.86 105.19 103.35 2cql n GLY 32 Ca 0.00 -1.36 -0.29 0.00 0.00 0.00 0.00 46.02 44.37 2cql n GLY 32 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2cql s THR 33 N -1.89 1.48 -0.03 2.61 2.01 -1.26 -0.18 115.64 118.38 2cql s THR 33 Ca 0.00 -0.61 0.05 0.00 0.31 0.00 0.00 61.69 61.44 2cql s THR 33 Cb 0.00 -1.38 -0.01 0.00 0.01 0.00 0.00 72.50 71.12 2cql s THR 33 CO 0.00 0.44 -0.18 -0.76 -0.69 0.00 0.00 174.62 173.43 2cql s LEU 34 N 1.23 1.98 0.10 4.42 1.43 0.23 -5.01 118.68 123.06 2cql s LEU 34 Ca -0.01 -0.35 0.02 0.00 -1.03 0.00 0.00 54.13 52.75 2cql s LEU 34 Cb -0.14 -0.99 -0.04 0.00 0.03 0.00 0.00 46.19 45.05 2cql s LEU 34 CO -0.06 0.19 -0.07 0.00 0.23 0.00 0.00 176.35 176.65 2cql s ARG 35 N -0.20 0.82 -0.06 1.70 1.70 -1.26 0.51 118.95 122.15 2cql s ARG 35 Ca 0.01 -1.27 -0.08 0.00 -0.47 0.00 0.00 55.73 53.92 2cql s ARG 35 Cb -0.10 -0.25 0.02 0.00 -0.57 0.00 0.00 34.95 34.05 2cql s ARG 35 CO 0.01 -0.00 0.21 0.50 -1.08 0.00 0.00 175.30 174.94 2cql s ARG 36 N -3.55 0.31 -0.17 3.89 6.06 0.03 -4.99 118.95 120.53 2cql s ARG 36 Ca 0.10 0.16 -0.04 0.00 -2.50 0.00 0.00 55.73 53.45 2cql s ARG 36 Cb 0.03 0.15 -0.02 0.00 0.06 0.00 0.00 34.95 35.16 2cql s ARG 36 CO -0.04 -0.05 -0.04 0.34 -2.50 0.00 0.00 175.30 173.02 2cql s ASP 37 N -0.21 4.69 -0.22 -2.12 2.15 -1.26 -0.59 116.67 119.10 2cql s ASP 37 Ca -0.03 -0.20 0.12 0.00 0.43 0.00 0.00 52.55 52.87 2cql s ASP 37 Cb -0.03 -1.78 0.44 0.00 -0.30 0.00 0.00 42.92 41.26 2cql s ASP 37 CO 0.01 0.12 1.20 0.49 -0.17 0.00 0.00 175.17 176.81 2cql n PHE 38 N 3.87 1.04 0.02 -5.34 3.72 0.33 -4.80 117.46 116.30 2cql n PHE 38 Ca -0.17 -1.70 -0.12 0.00 -0.05 0.00 0.00 57.45 55.41 2cql n PHE 38 Cb 0.52 -0.27 -0.09 0.00 -0.94 0.00 0.00 39.48 38.70 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 1.51 -0.11 -0.69 4.37 -1.24 -1.94 -3.15 115.58 114.35 2cql h ASN 39 Ca 0.10 -0.48 0.20 0.00 0.71 0.00 0.00 56.30 56.83 2cql h ASN 39 Cb 1.29 0.03 -0.03 0.00 0.73 0.00 0.00 38.32 40.34 2cql h ASN 39 CO 0.29 0.50 0.95 1.12 -1.29 0.00 0.00 177.43 178.99 2cql h HIS 40 N -0.79 0.00 -3.24 0.67 2.07 -1.94 -3.36 115.15 108.56 2cql h HIS 40 Ca -0.01 0.00 -0.64 0.00 -2.85 0.00 0.00 60.37 56.87 2cql h HIS 40 Cb 0.58 0.00 -0.16 0.00 2.57 0.00 0.00 27.41 30.40 2cql h HIS 40 CO 0.12 0.00 -0.59 0.42 -3.07 0.00 0.00 177.93 174.81 2cql s ILE 41 N -4.40 4.58 -0.63 6.12 1.01 -1.19 -5.06 121.20 121.62 2cql s ILE 41 Ca -0.03 -0.12 -0.20 0.00 0.00 0.00 0.00 60.65 60.30 2cql s ILE 41 Cb 0.12 -3.01 0.10 0.00 0.01 0.00 0.00 42.46 39.68 2cql s ILE 41 CO 0.41 0.52 0.81 0.21 0.00 0.00 0.00 174.94 176.89 2cql s ASN 42 N -0.07 6.21 0.22 3.58 2.47 -1.26 -4.95 114.94 121.13 2cql s ASN 42 Ca 0.05 -1.34 0.02 0.00 0.42 0.00 0.00 52.86 52.01 2cql s ASN 42 Cb -0.12 -2.34 -0.01 0.00 -1.45 0.00 0.00 41.25 37.33 2cql s ASN 42 CO 0.01 -1.21 0.07 1.33 -3.72 0.00 0.00 177.10 173.59 2cql n VAL 43 N 5.64 0.00 -4.94 -5.21 0.24 -1.26 -4.78 118.33 108.02 2cql n VAL 43 Ca -0.06 -1.26 -0.33 0.00 -2.04 0.00 0.00 64.34 60.66 2cql n VAL 43 Cb 0.44 0.44 -0.15 0.00 -1.47 0.00 0.00 33.84 33.10 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 -2.83 3.06 0.02 7.34 0.41 -0.09 -5.04 118.70 121.56 2cql s GLU 44 Ca 0.10 -0.75 0.00 0.00 -0.41 0.00 0.00 54.97 53.92 2cql s GLU 44 Cb 0.01 -2.46 -0.02 0.00 -1.78 0.00 0.00 34.13 29.87 2cql s GLU 44 CO 0.07 0.31 -0.03 -0.51 -0.49 0.00 0.00 175.26 174.61 2cql s LEU 45 N 0.08 2.20 -0.01 1.80 1.43 -1.26 -0.85 118.68 122.07 2cql s LEU 45 Ca -0.07 -0.41 -0.14 0.00 -1.03 0.00 0.00 54.13 52.47 2cql s LEU 45 Cb -0.15 0.04 0.02 0.00 0.03 0.00 0.00 46.19 46.13 2cql s LEU 45 CO 0.05 -0.23 0.30 -0.44 0.23 0.00 0.00 176.35 176.27 2cql s SER 46 N -1.20 -0.17 -0.17 2.29 0.01 -0.78 -5.01 113.70 108.68 2cql s SER 46 Ca -0.12 0.03 -0.08 0.00 1.31 0.00 0.00 55.95 57.09 2cql s SER 46 Cb -0.08 0.31 -0.04 0.00 0.21 0.00 0.00 66.02 66.42 2cql s SER 46 CO -0.01 -0.47 0.11 -0.22 0.41 0.00 0.00 173.24 173.07 2cql s LEU 47 N -1.44 4.15 -0.07 2.44 0.20 -1.26 -0.38 118.68 122.32 2cql s LEU 47 Ca -0.12 0.27 0.03 0.00 0.69 0.00 0.00 54.13 54.99 2cql s LEU 47 Cb -0.05 -2.05 0.01 0.00 -0.43 0.00 0.00 46.19 43.68 2cql s LEU 47 CO 0.03 0.25 -0.15 -0.76 -0.29 0.00 0.00 176.35 175.44 2cql s LEU 48 N -0.10 1.74 -0.29 -0.68 1.43 -0.87 -4.93 118.68 114.98 2cql s LEU 48 Ca 0.09 -0.35 0.21 0.00 -1.03 0.00 0.00 54.13 53.05 2cql s LEU 48 Cb -0.12 -0.94 0.49 0.00 0.03 0.00 0.00 46.19 45.66 2cql s LEU 48 CO 0.00 0.06 1.04 0.61 0.23 0.00 0.00 176.35 178.29 2cql n GLY 49 N 3.73 1.73 0.30 -3.19 0.00 -1.26 -1.54 105.19 104.97 2cql n GLY 49 Ca -0.22 -1.19 -0.03 0.00 0.00 0.00 0.00 46.02 44.58 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 2.78 0.97 0.00 1.61 1.63 -1.97 -3.41 116.57 118.18 2cql h LYS 50 Ca -0.11 -0.06 0.00 0.00 -0.85 0.00 0.00 60.65 59.63 2cql h LYS 50 Cb 1.23 -0.22 0.00 0.00 -0.60 0.00 0.00 32.23 32.64 2cql h LYS 50 CO 0.33 0.64 -0.42 1.17 -3.45 0.00 0.00 179.45 177.72 2cql n LYS 51 N -4.59 0.00 -4.33 1.90 3.00 -1.26 -5.13 118.16 107.75 2cql n LYS 51 Ca 0.09 0.00 -0.17 0.00 -0.00 0.00 0.00 58.31 58.23 2cql n LYS 51 Cb 0.07 -0.21 -0.10 0.00 0.00 0.00 0.00 35.03 34.78 2cql n LYS 51 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.40 177.55 2cql s LYS 52 N -2.00 1.43 -0.26 1.64 1.02 -1.26 -5.09 119.74 115.23 2cql s LYS 52 Ca 0.00 -1.78 -0.28 0.00 0.02 0.00 0.00 55.97 53.93 2cql s LYS 52 Cb 0.00 -0.35 -0.04 0.00 -0.52 0.00 0.00 37.83 36.92 2cql s LYS 52 CO 0.00 -0.27 2.15 0.15 -0.92 0.00 0.00 175.35 176.46 2cql s LYS 53 N -4.01 3.11 0.03 1.68 1.02 -1.26 -4.34 119.74 115.97 2cql s LYS 53 Ca 0.37 1.88 0.05 0.00 0.02 0.00 0.00 55.97 58.29 2cql s LYS 53 Cb 0.08 -4.35 -0.02 0.00 -0.52 0.00 0.00 37.83 33.02 2cql s LYS 53 CO 0.14 -2.13 -0.14 1.03 -0.92 0.00 0.00 175.35 173.32 2cql s ARG 54 N 6.33 0.98 -0.17 1.68 0.52 -0.59 -1.53 118.95 126.18 2cql s ARG 54 Ca 0.96 -0.72 -0.02 0.00 -0.52 0.00 0.00 55.73 55.43 2cql s ARG 54 Cb -0.30 -0.98 -0.01 0.00 0.52 0.00 0.00 34.95 34.17 2cql s ARG 54 CO 0.34 0.25 -0.09 -1.17 0.02 0.00 0.00 175.30 174.65 2cql s LEU 55 N -1.01 2.85 -0.31 2.53 2.96 -0.65 -2.05 118.68 122.99 2cql s LEU 55 Ca 0.02 -0.32 -0.18 0.00 -0.22 0.00 0.00 54.13 53.43 2cql s LEU 55 Cb -0.07 -1.68 -0.01 0.00 0.50 0.00 0.00 46.19 44.92 2cql s LEU 55 CO 0.01 0.10 0.52 -0.60 -1.32 0.00 0.00 176.35 175.06 2cql s ARG 56 N 0.76 3.82 -0.25 1.98 3.52 0.48 0.19 118.95 129.45 2cql s ARG 56 Ca -0.04 0.07 -0.07 0.00 -0.13 0.00 0.00 55.73 55.56 2cql s ARG 56 Cb -0.15 -3.74 -0.02 0.00 -1.56 0.00 0.00 34.95 29.48 2cql s ARG 56 CO 0.02 -0.52 0.05 0.08 -0.81 0.00 0.00 175.30 174.11 2cql s VAL 57 N 2.38 4.05 -0.13 7.11 1.01 0.10 -1.86 120.40 133.06 2cql s VAL 57 Ca 0.20 -0.35 0.00 0.00 0.00 0.00 0.00 61.98 61.84 2cql s VAL 57 Cb -0.15 -2.93 0.02 0.00 0.00 0.00 0.00 36.38 33.32 2cql s VAL 57 CO 0.12 0.30 -0.12 -1.81 0.00 0.00 0.00 175.10 173.59 2cql s ASP 58 N 1.56 2.49 0.57 3.32 1.11 -0.03 -1.83 116.67 123.86 2cql s ASP 58 Ca 0.05 -0.42 0.00 0.00 0.18 0.00 0.00 52.55 52.37 2cql s ASP 58 Cb -0.15 -1.05 0.04 0.00 1.07 0.00 0.00 42.92 42.82 2cql s ASP 58 CO 0.02 -0.07 0.81 -0.54 1.18 0.00 0.00 175.17 176.57 2cql s LYS 59 N 1.53 2.49 0.89 8.23 3.01 -1.26 -0.92 119.74 133.71 2cql s LYS 59 Ca 0.04 -0.72 -0.17 0.00 -1.01 0.00 0.00 55.97 54.12 2cql s LYS 59 Cb -0.13 -2.44 -0.12 0.00 -1.01 0.00 0.00 37.83 34.13 2cql s LYS 59 CO -0.09 -0.79 -0.44 0.91 0.51 0.00 0.00 175.35 175.45 2cql n TRP 60 N -2.42 -4.04 -3.62 3.18 7.02 -1.26 -4.78 117.44 111.51 2cql n TRP 60 Ca 0.08 0.11 -0.40 0.00 -1.02 0.00 0.00 57.50 56.27 2cql n TRP 60 Cb 0.60 -1.55 -0.10 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 -2.05 3.41 0.00 -5.99 0.51 -1.26 -4.73 118.94 108.83 2cql s TRP 61 Ca 0.47 -1.81 0.00 0.00 -2.12 0.00 0.00 56.10 52.64 2cql s TRP 61 Cb -0.25 -3.18 0.00 0.00 -0.81 0.00 0.00 33.47 29.24 2cql s TRP 61 CO 0.76 -0.92 0.00 0.41 -0.51 0.00 0.00 176.95 176.69 2cql n GLY 62 N 4.85 -0.36 3.06 0.98 0.00 -1.26 -4.87 105.19 107.60 2cql n GLY 62 Ca -0.08 0.44 -0.21 0.00 0.00 0.00 0.00 46.02 46.17 2cql n GLY 62 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 2cql n ASN 63 N 0.00 -3.09 -0.97 1.61 5.15 -1.26 -4.79 115.26 111.91 2cql n ASN 63 Ca 0.00 -0.42 -0.01 0.00 -0.60 0.00 0.00 54.58 53.55 2cql n ASN 63 Cb 0.00 -0.81 0.06 0.00 -0.53 0.00 0.00 39.78 38.50 2cql n ASN 63 CO 0.00 0.00 0.00 -2.11 1.40 0.00 0.00 177.26 176.55 2cql n ARG 64 N -2.30 1.55 0.07 1.20 1.85 -1.26 -3.87 116.66 113.90 2cql n ARG 64 Ca 0.06 -0.61 -0.07 0.00 -1.00 0.00 0.00 57.85 56.23 2cql n ARG 64 Cb 0.40 -1.48 -0.09 0.00 -1.05 0.00 0.00 32.46 30.25 2cql n ARG 64 CO 0.00 0.00 0.00 -0.22 -0.01 0.00 0.00 177.63 177.40 2cql h LYS 65 N 0.54 0.03 -0.13 2.89 3.64 -1.97 -3.21 116.57 118.36 2cql h LYS 65 Ca 0.05 -0.04 0.04 0.00 -1.27 0.00 0.00 60.65 59.43 2cql h LYS 65 Cb 1.03 0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.86 2cql h LYS 65 CO 0.15 0.98 0.19 1.05 -2.27 0.00 0.00 179.45 179.55 2cql h GLU 66 N 0.01 0.00 0.05 1.90 4.11 -1.85 -1.77 114.58 117.03 2cql h GLU 66 Ca -0.02 0.00 -0.00 0.00 0.07 0.00 0.00 59.36 59.41 2cql h GLU 66 Cb 1.72 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.97 2cql h GLU 66 CO 0.13 0.00 -0.03 1.25 0.07 0.00 0.00 179.01 180.43 2cql h LEU 67 N 0.00 -0.06 -0.47 3.06 6.46 -1.87 -1.32 115.31 121.12 2cql h LEU 67 Ca 0.06 -0.25 -0.05 0.00 -0.12 0.00 0.00 57.88 57.52 2cql h LEU 67 Cb 0.44 0.02 -0.02 0.00 -0.73 0.00 0.00 40.66 40.37 2cql h LEU 67 CO -0.00 0.22 0.08 0.00 -0.62 0.00 0.00 178.44 178.12 2cql h ALA 68 N 0.58 0.62 -0.90 1.25 0.00 -1.52 -2.23 119.26 117.06 2cql h ALA 68 Ca -0.01 -0.23 0.02 0.00 0.00 0.00 0.00 54.91 54.69 2cql h ALA 68 Cb 0.31 -0.18 -0.05 0.00 0.00 0.00 0.00 17.79 17.87 2cql h ALA 68 CO 0.01 0.34 0.60 1.15 0.00 0.00 0.00 179.25 181.35 2cql h THR 69 N 0.64 1.21 -0.43 0.00 2.02 -1.43 -2.17 112.91 112.74 2cql h THR 69 Ca 0.14 -0.41 -0.13 0.00 0.77 0.00 0.00 66.41 66.79 2cql h THR 69 Cb 0.38 -0.09 -0.01 0.00 -1.74 0.00 0.00 68.15 66.69 2cql h THR 69 CO 0.01 0.22 -0.23 0.58 0.37 0.00 0.00 175.52 176.46 2cql h VAL 70 N 1.19 1.27 -0.84 3.16 2.07 -1.03 -1.27 116.25 120.80 2cql h VAL 70 Ca 0.34 -1.38 -0.01 0.00 0.82 0.00 0.00 66.70 66.47 2cql h VAL 70 Cb -0.09 1.18 -0.04 0.00 -1.52 0.00 0.00 31.29 30.82 2cql h VAL 70 CO -0.08 0.47 0.50 0.03 0.02 0.00 0.00 177.57 178.51 2cql h ARG 71 N 0.77 1.15 -0.01 1.57 2.47 -0.80 0.31 114.38 119.83 2cql h ARG 71 Ca 0.10 -0.11 -0.01 0.00 -1.26 0.00 0.00 59.98 58.70 2cql h ARG 71 Cb 0.79 -0.24 0.00 0.00 -1.65 0.00 0.00 29.97 28.87 2cql h ARG 71 CO 0.07 0.81 -0.03 1.15 0.56 0.00 0.00 179.97 182.53 2cql h THR 72 N 1.16 1.49 -0.17 2.04 2.02 -1.31 -1.93 112.91 116.21 2cql h THR 72 Ca 0.30 -1.50 -0.00 0.00 0.77 0.00 0.00 66.41 65.99 2cql h THR 72 Cb -0.03 2.48 -0.01 0.00 -1.74 0.00 0.00 68.15 68.84 2cql h THR 72 CO -0.06 0.39 0.10 0.40 0.37 0.00 0.00 175.52 176.73 2cql h ILE 73 N -0.57 1.07 -0.70 3.11 2.04 -1.13 -1.32 117.51 120.01 2cql h ILE 73 Ca -0.00 -0.18 -0.00 0.00 1.00 0.00 0.00 64.86 65.68 2cql h ILE 73 Cb 0.66 0.89 -0.03 0.00 -0.74 0.00 0.00 36.82 37.60 2cql h ILE 73 CO 0.01 0.07 0.44 0.00 0.00 0.00 0.00 178.15 178.66 2cql h SER 75 N 0.96 0.89 0.08 0.00 0.87 -1.09 -1.23 113.55 114.02 2cql h SER 75 Ca 0.25 -0.09 -0.00 0.00 -1.23 0.00 0.00 61.79 60.72 2cql h SER 75 Cb -0.05 -0.23 0.00 0.00 -0.44 0.00 0.00 62.40 61.68 2cql h SER 75 CO -0.05 0.75 -0.04 0.45 -0.53 0.00 0.00 176.83 177.41 2cql h HIS 76 N 0.98 -0.10 -0.26 2.24 -0.00 -0.71 0.88 115.15 118.19 2cql h HIS 76 Ca 0.24 -0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.61 2cql h HIS 76 Cb 0.09 0.03 -0.01 0.00 -0.00 0.00 0.00 27.41 27.52 2cql h HIS 76 CO 0.01 0.05 0.16 0.28 -0.00 0.00 0.00 177.93 178.43 2cql h VAL 77 N -0.22 1.09 -0.74 2.45 2.07 -1.22 -0.92 116.25 118.76 2cql h VAL 77 Ca -0.01 -0.20 -0.01 0.00 0.82 0.00 0.00 66.70 67.30 2cql h VAL 77 Cb 0.19 0.75 -0.03 0.00 -1.52 0.00 0.00 31.29 30.68 2cql h VAL 77 CO 0.02 0.09 0.41 1.56 0.02 0.00 0.00 177.57 179.66 2cql h GLN 78 N 0.34 1.02 -0.58 1.57 1.08 -1.16 -2.27 115.11 115.11 2cql h GLN 78 Ca 0.09 -0.12 -0.05 0.00 -1.45 0.00 0.00 58.65 57.13 2cql h GLN 78 Cb -0.00 -0.20 -0.03 0.00 -0.05 0.00 0.00 27.48 27.20 2cql h GLN 78 CO -0.02 0.76 0.15 -0.97 -0.95 0.00 0.00 178.83 177.79 2cql h ASN 79 N 1.01 0.83 -0.18 1.46 -1.24 -0.53 -2.32 115.58 114.61 2cql h ASN 79 Ca 0.26 -0.15 -0.01 0.00 0.71 0.00 0.00 56.30 57.11 2cql h ASN 79 Cb 0.02 -0.22 -0.01 0.00 0.73 0.00 0.00 38.32 38.85 2cql h ASN 79 CO -0.04 0.80 0.09 0.24 -1.29 0.00 0.00 177.43 177.23 2cql h MET 80 N 0.86 0.27 0.11 6.67 2.86 -0.70 0.22 114.93 125.22 2cql h MET 80 Ca 0.19 -0.04 0.00 0.00 -2.06 0.00 0.00 59.70 57.79 2cql h MET 80 Cb 0.30 -0.05 -0.01 0.00 0.06 0.00 0.00 31.60 31.90 2cql h MET 80 CO -0.00 0.30 -0.11 0.82 1.06 0.00 0.00 176.91 178.98 2cql h ILE 81 N 0.16 0.75 -0.36 -1.22 2.04 -1.24 0.62 117.51 118.26 2cql h ILE 81 Ca 0.06 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.91 2cql h ILE 81 Cb 0.13 0.75 -0.02 0.00 -0.74 0.00 0.00 36.82 36.94 2cql h ILE 81 CO -0.01 0.00 0.16 0.11 0.00 0.00 0.00 178.15 178.41 2cql h LYS 82 N -0.25 0.50 -0.12 2.37 1.57 -1.36 0.16 116.57 119.44 2cql h LYS 82 Ca 0.00 -0.05 -0.16 0.00 -1.87 0.00 0.00 60.65 58.57 2cql h LYS 82 Cb 0.24 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.44 2cql h LYS 82 CO -0.03 0.40 -0.62 0.78 -0.57 0.00 0.00 179.45 179.41 2cql h GLY 83 N 0.63 0.46 0.89 3.86 0.00 -0.39 0.48 103.07 109.00 2cql h GLY 83 Ca 0.13 -0.58 0.00 0.00 0.00 0.00 0.00 47.33 46.87 2cql h GLY 83 CO -0.02 0.52 -0.36 3.33 0.00 0.00 0.00 176.54 180.01 2cql n VAL 84 N -3.90 0.00 0.15 4.60 0.24 0.16 -0.93 118.33 118.65 2cql n VAL 84 Ca -0.03 -0.04 0.05 0.00 -2.04 0.00 0.00 64.34 62.28 2cql n VAL 84 Cb 0.64 0.19 -0.07 0.00 -1.47 0.00 0.00 33.84 33.13 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 -1.24 0.00 0.00 3.34 -2.24 0.51 0.72 114.28 115.36 2cql n THR 85 Ca 0.08 -0.24 0.00 0.00 -2.27 0.00 0.00 64.05 61.62 2cql n THR 85 Cb 0.33 0.51 0.00 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 -1.64 0.85 0.00 3.22 4.77 0.17 -4.84 117.00 119.52 2cql n LEU 86 Ca -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.97 2cql n LEU 86 Cb 0.22 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.31 2cql n LEU 86 CO 0.20 0.12 0.00 0.61 -1.33 0.00 0.00 177.39 177.00 2cql n GLY 87 N 3.05 0.34 3.65 -0.72 0.00 -0.10 -5.02 105.19 106.38 2cql n GLY 87 Ca 0.00 -0.69 -0.02 0.00 0.00 0.00 0.00 46.02 45.32 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 -0.22 0.00 1.61 0.15 -1.23 -5.02 113.70 108.99 2cql s SER 88 Ca 0.00 0.37 0.00 0.00 0.70 0.00 0.00 55.95 57.02 2cql s SER 88 Cb 0.00 0.82 0.00 0.00 -1.71 0.00 0.00 66.02 65.13 2cql s SER 88 CO 0.00 -0.06 0.00 0.61 1.20 0.00 0.00 173.24 174.99 2cql n GLY 89 N 2.76 1.57 0.08 9.45 0.00 -1.26 -4.51 105.19 113.27 2cql n GLY 89 Ca -0.15 -0.02 -0.13 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.06 -5.44 1.61 0.13 -2.02 -3.41 132.00 122.80 2cql h PRO 90 Ca 0.00 0.00 -0.65 0.00 -0.87 0.00 0.00 66.00 64.48 2cql h PRO 90 Cb 0.00 0.01 -0.15 0.00 0.13 0.00 0.00 31.00 30.99 2cql h PRO 90 CO 0.00 0.41 0.14 0.45 -0.23 0.00 0.00 178.00 178.77 2cql s SER 91 N -5.61 6.34 -0.83 1.44 0.15 -1.26 -4.98 113.70 108.95 2cql s SER 91 Ca -0.15 -0.25 -0.25 0.00 0.70 0.00 0.00 55.95 55.99 2cql s SER 91 Cb 0.02 -2.32 -0.08 0.00 -1.71 0.00 0.00 66.02 61.92 2cql s SER 91 CO 0.64 -0.76 2.12 -0.44 1.20 0.00 0.00 173.24 176.00 2cql s SER 92 N 1.98 4.68 0.00 5.45 0.01 -1.26 -5.19 113.70 119.37 2cql s SER 92 Ca 0.23 -0.31 0.00 0.00 1.31 0.00 0.00 55.95 57.19 2cql s SER 92 Cb -0.14 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 63.54 2cql s SER 92 CO 0.19 -3.13 0.00 0.61 0.41 0.00 0.00 173.24 171.32