#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cxc s GLN 2 N 0.00 3.46 -0.22 3.17 -1.52 -1.26 -1.17 119.66 122.12 3cxc s GLN 2 Ca 0.00 -0.58 -0.11 0.00 -1.95 0.00 0.00 55.36 52.73 3cxc s GLN 2 Cb 0.00 -2.91 0.08 0.00 -0.22 0.00 0.00 33.01 29.95 3cxc s GLN 2 CO 0.00 0.46 0.51 1.41 -0.25 0.00 0.00 175.29 177.43 3cxc s MET 3 N -3.46 0.48 0.40 2.91 -2.45 0.16 -4.86 119.30 112.48 3cxc s MET 3 Ca 0.35 1.03 -0.27 0.00 -1.25 0.00 0.00 55.69 55.55 3cxc s MET 3 Cb -0.11 0.18 -0.10 0.00 1.25 0.00 0.00 34.83 36.05 3cxc s MET 3 CO 0.29 -0.18 1.49 -1.25 1.05 0.00 0.00 175.02 176.42 3cxc s PRO 4 N 1.86 4.00 0.45 4.11 0.04 -1.26 -0.32 135.00 143.87 3cxc s PRO 4 Ca -0.08 2.56 0.25 0.00 0.04 0.00 0.00 61.00 63.77 3cxc s PRO 4 Cb -0.09 -2.89 0.89 0.00 0.04 0.00 0.00 34.50 32.45 3cxc s PRO 4 CO -0.15 -0.62 1.81 -0.09 0.04 0.00 0.00 177.00 177.98 3cxc h ARG 5 N 2.82 0.00 -3.51 4.56 9.65 -1.74 -3.44 114.38 122.72 3cxc h ARG 5 Ca -0.51 0.00 -0.16 0.00 -1.10 0.00 0.00 59.98 58.21 3cxc h ARG 5 Cb 1.25 0.00 -0.22 0.00 -1.39 0.00 0.00 29.97 29.61 3cxc h ARG 5 CO 0.63 0.20 -0.52 1.03 2.80 0.00 0.00 179.97 184.12 3cxc s ARG 6 N -3.58 0.41 -0.22 0.20 0.52 -1.26 -1.77 118.95 113.24 3cxc s ARG 6 Ca 0.01 -0.28 -0.36 0.00 -0.52 0.00 0.00 55.73 54.58 3cxc s ARG 6 Cb 0.10 0.17 0.14 0.00 0.52 0.00 0.00 34.95 35.88 3cxc s ARG 6 CO 0.63 -0.09 1.27 -0.59 0.02 0.00 0.00 175.30 176.54 3cxc s PHE 7 N -1.07 -0.09 0.53 -0.53 -0.12 -0.94 -4.99 117.98 110.77 3cxc s PHE 7 Ca -0.12 0.05 -0.17 0.00 -0.05 0.00 0.00 56.93 56.65 3cxc s PHE 7 Cb -0.06 0.51 -0.07 0.00 -0.63 0.00 0.00 43.02 42.77 3cxc s PHE 7 CO 0.01 -0.14 1.01 -0.80 -0.05 0.00 0.00 175.22 175.25 3cxc s ASN 8 N -2.16 6.35 0.00 1.98 0.01 -1.26 -0.89 114.94 118.97 3cxc s ASN 8 Ca 0.10 1.69 0.00 0.00 -0.71 0.00 0.00 52.86 53.95 3cxc s ASN 8 Cb -0.01 -2.52 0.00 0.00 0.41 0.00 0.00 41.25 39.13 3cxc s ASN 8 CO -0.04 -0.77 0.00 1.07 -1.51 0.00 0.00 177.10 175.85 3cxc n THR 9 N -1.59 0.00 -1.70 1.60 5.66 -0.11 -4.87 114.28 113.27 3cxc n THR 9 Ca 0.08 0.00 -0.43 0.00 -3.05 0.00 0.00 64.05 60.64 3cxc n THR 9 Cb 0.53 0.00 -0.02 0.00 -1.55 0.00 0.00 70.33 69.29 3cxc n THR 9 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 3cxc n TYR 10 N -0.30 2.45 -3.76 1.09 9.36 -1.26 -2.43 117.16 122.30 3cxc n TYR 10 Ca 0.00 0.35 -0.37 0.00 3.32 0.00 0.00 57.90 61.20 3cxc n TYR 10 Cb 0.00 -2.52 -0.12 0.00 -0.63 0.00 0.00 39.34 36.07 3cxc n TYR 10 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 3cxc h PRO 12 N 8.15 0.00 0.06 0.00 0.13 -1.93 0.63 132.00 139.03 3cxc h PRO 12 Ca -0.19 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.94 3cxc h PRO 12 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 3cxc h PRO 12 CO 0.66 0.00 -0.03 0.45 -0.23 0.00 0.00 178.00 178.85 3cxc h HIS 13 N 0.00 -0.07 -0.91 1.56 3.86 -1.95 -3.31 115.15 114.33 3cxc h HIS 13 Ca 0.32 -0.00 0.20 0.00 -1.16 0.00 0.00 60.37 59.72 3cxc h HIS 13 Cb 1.42 0.02 -0.07 0.00 1.06 0.00 0.00 27.41 29.84 3cxc h HIS 13 CO 0.00 -0.04 0.60 0.00 0.86 0.00 0.00 177.93 179.34 3cxc n ASN 15 N -4.54 -3.37 -3.59 0.00 2.85 0.22 -5.00 115.26 101.84 3cxc n ASN 15 Ca 0.19 -0.06 -0.13 0.00 -0.11 0.00 0.00 54.58 54.48 3cxc n ASN 15 Cb 0.67 -2.49 -0.06 0.00 1.24 0.00 0.00 39.78 39.13 3cxc n ASN 15 CO 0.00 0.00 0.00 -1.83 -2.11 0.00 0.00 177.26 173.32 3cxc s GLU 16 N -4.71 0.72 0.39 1.20 -1.05 -1.23 -5.00 118.70 109.02 3cxc s GLU 16 Ca 0.06 0.48 -0.27 0.00 -0.15 0.00 0.00 54.97 55.08 3cxc s GLU 16 Cb -0.02 0.35 -0.11 0.00 -0.44 0.00 0.00 34.13 33.90 3cxc s GLU 16 CO 0.07 -0.16 1.38 0.72 0.95 0.00 0.00 175.26 178.22 3cxc n HIS 17 N 1.61 2.59 -3.82 4.83 8.25 -1.26 -3.57 115.22 123.85 3cxc n HIS 17 Ca -0.14 0.48 -0.06 0.00 -0.26 0.00 0.00 57.72 57.75 3cxc n HIS 17 Cb 0.56 -2.46 -0.01 0.00 1.12 0.00 0.00 29.99 29.21 3cxc n HIS 17 CO 0.00 0.00 0.00 -0.65 0.64 0.00 0.00 176.34 176.33 3cxc s GLN 18 N -2.12 1.59 -0.19 -0.41 -0.21 -1.02 -4.91 119.66 112.40 3cxc s GLN 18 Ca 0.56 -0.92 -0.29 0.00 0.02 0.00 0.00 55.36 54.74 3cxc s GLN 18 Cb -0.50 0.52 0.00 0.00 1.00 0.00 0.00 33.01 34.03 3cxc s GLN 18 CO 0.61 -0.73 1.01 -2.00 -2.12 0.00 0.00 175.29 172.05 3cxc s GLU 19 N -3.36 4.31 0.22 2.91 2.12 -1.26 -0.94 118.70 122.70 3cxc s GLU 19 Ca 0.13 1.33 0.07 0.00 0.36 0.00 0.00 54.97 56.85 3cxc s GLU 19 Cb -0.04 -3.61 -0.04 0.00 0.26 0.00 0.00 34.13 30.71 3cxc s GLU 19 CO 0.06 -0.51 0.11 -1.01 -0.54 0.00 0.00 175.26 173.38 3cxc s HIS 20 N 2.74 3.01 -0.14 5.30 3.76 -0.07 0.57 115.29 130.46 3cxc s HIS 20 Ca 0.45 -0.11 0.02 0.00 -0.15 0.00 0.00 55.06 55.27 3cxc s HIS 20 Cb -0.16 -1.39 0.01 0.00 1.11 0.00 0.00 32.58 32.15 3cxc s HIS 20 CO 0.10 0.54 -0.21 -2.00 -0.85 0.00 0.00 174.74 172.32 3cxc s GLU 21 N -3.47 2.94 -0.02 1.40 2.12 0.18 -2.21 118.70 119.63 3cxc s GLU 21 Ca 0.31 -0.83 -0.21 0.00 0.36 0.00 0.00 54.97 54.60 3cxc s GLU 21 Cb -0.08 -2.39 -0.05 0.00 0.26 0.00 0.00 34.13 31.86 3cxc s GLU 21 CO 0.23 -0.03 0.62 0.08 -0.54 0.00 0.00 175.26 175.61 3cxc s VAL 22 N 0.86 4.95 0.01 3.70 1.01 -0.73 -1.56 120.40 128.65 3cxc s VAL 22 Ca -0.06 1.28 0.00 0.00 0.00 0.00 0.00 61.98 63.21 3cxc s VAL 22 Cb -0.15 -3.96 -0.01 0.00 0.00 0.00 0.00 36.38 32.26 3cxc s VAL 22 CO -0.03 0.37 -0.02 -0.70 0.00 0.00 0.00 175.10 174.72 3cxc s GLU 23 N 0.10 0.20 -0.12 2.72 2.12 -0.83 -4.94 118.70 117.95 3cxc s GLU 23 Ca 0.32 -0.35 -0.29 0.00 0.36 0.00 0.00 54.97 55.01 3cxc s GLU 23 Cb -0.18 0.01 -0.01 0.00 0.26 0.00 0.00 34.13 34.21 3cxc s GLU 23 CO 0.17 -0.02 1.06 0.15 -0.54 0.00 0.00 175.26 176.08 3cxc s LYS 24 N -0.80 4.37 0.01 4.30 1.02 -1.26 0.19 119.74 127.57 3cxc s LYS 24 Ca -0.08 1.45 -0.31 0.00 0.02 0.00 0.00 55.97 57.04 3cxc s LYS 24 Cb -0.05 -3.57 -0.10 0.00 -0.52 0.00 0.00 37.83 33.58 3cxc s LYS 24 CO -0.00 -0.41 1.93 0.28 -0.92 0.00 0.00 175.35 176.23 3cxc n VAL 25 N 4.73 0.67 -3.29 3.17 0.31 -0.79 -4.91 118.33 118.22 3cxc n VAL 25 Ca 0.10 -0.12 -0.38 0.00 -0.01 0.00 0.00 64.34 63.92 3cxc n VAL 25 Cb 0.48 -2.16 -0.06 0.00 -0.91 0.00 0.00 33.84 31.19 3cxc n VAL 25 CO 0.00 0.00 0.00 -0.13 -1.32 0.00 0.00 176.83 175.38 3cxc s ARG 26 N 4.13 4.21 0.23 5.55 0.52 -1.26 -5.03 118.95 127.30 3cxc s ARG 26 Ca 0.89 0.65 -0.30 0.00 -0.52 0.00 0.00 55.73 56.45 3cxc s ARG 26 Cb -0.52 -3.30 -0.10 0.00 0.52 0.00 0.00 34.95 31.56 3cxc s ARG 26 CO 0.44 0.50 1.41 -1.12 0.02 0.00 0.00 175.30 176.55 3cxc s SER 27 N -0.58 6.72 0.60 0.23 0.01 -1.26 -5.00 113.70 114.41 3cxc s SER 27 Ca 0.28 2.58 -0.14 0.00 1.31 0.00 0.00 55.95 59.99 3cxc s SER 27 Cb -0.18 -2.62 -0.04 0.00 0.21 0.00 0.00 66.02 63.39 3cxc s SER 27 CO 0.16 -0.66 1.03 -0.83 0.41 0.00 0.00 173.24 173.35 3cxc s GLY 28 N 0.43 1.93 0.28 3.44 0.00 -1.26 -5.04 107.32 107.11 3cxc s GLY 28 Ca 0.59 0.18 -0.07 0.00 0.00 0.00 0.00 44.72 45.42 3cxc s GLY 28 CO 0.41 0.48 0.58 -1.60 0.00 0.00 0.00 173.10 172.96 3cxc s ARG 29 N -4.47 3.71 0.31 2.90 3.52 -1.26 -5.08 118.95 118.59 3cxc s ARG 29 Ca 0.60 0.17 -0.18 0.00 -0.13 0.00 0.00 55.73 56.18 3cxc s ARG 29 Cb -0.13 -2.61 -0.09 0.00 -1.56 0.00 0.00 34.95 30.56 3cxc s ARG 29 CO 0.42 0.22 0.77 -0.65 -0.81 0.00 0.00 175.30 175.25 3cxc s GLN 30 N -3.32 4.14 0.03 5.12 -0.21 -1.26 -4.98 119.66 119.18 3cxc s GLN 30 Ca 0.46 0.82 0.12 0.00 0.02 0.00 0.00 55.36 56.78 3cxc s GLN 30 Cb -0.11 -2.54 -0.20 0.00 1.00 0.00 0.00 33.01 31.16 3cxc s GLN 30 CO 0.27 0.20 0.89 1.79 -2.12 0.00 0.00 175.29 176.33 3cxc h THR 31 N 2.21 1.06 -0.97 -0.19 1.35 -2.03 -3.48 112.91 110.86 3cxc h THR 31 Ca -0.48 -2.81 -0.15 0.00 -0.55 0.00 0.00 66.41 62.41 3cxc h THR 31 Cb 1.18 2.50 -0.02 0.00 -1.73 0.00 0.00 68.15 70.09 3cxc h THR 31 CO 0.65 0.60 -0.19 0.61 -0.25 0.00 0.00 175.52 176.94 3cxc n GLY 32 N 1.46 0.21 0.00 5.82 0.00 -1.26 -4.89 105.19 106.54 3cxc n GLY 32 Ca -0.10 -0.59 0.00 0.00 0.00 0.00 0.00 46.02 45.33 3cxc n GLY 32 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 3cxc n MET 33 N -1.92 0.45 -0.88 1.61 2.81 -1.26 -4.85 117.12 113.08 3cxc n MET 33 Ca -0.09 -0.64 -0.29 0.00 -1.81 0.00 0.00 57.70 54.87 3cxc n MET 33 Cb 0.51 -0.79 0.21 0.00 -0.71 0.00 0.00 33.22 32.44 3cxc n MET 33 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 3cxc s LYS 34 N -0.26 -0.07 0.49 0.03 3.01 -1.26 -4.82 119.74 116.86 3cxc s LYS 34 Ca 0.00 0.74 0.17 0.00 -1.01 0.00 0.00 55.97 55.86 3cxc s LYS 34 Cb 0.00 -1.66 1.19 0.00 -1.01 0.00 0.00 37.83 36.35 3cxc s LYS 34 CO 0.00 -3.13 2.07 2.35 0.51 0.00 0.00 175.35 177.16 3cxc h TRP 35 N -2.19 0.00 -0.04 3.18 7.01 -2.00 -1.68 115.95 120.23 3cxc h TRP 35 Ca -0.57 0.00 -0.22 0.00 2.11 0.00 0.00 58.89 60.21 3cxc h TRP 35 Cb 1.32 0.00 0.00 0.00 -2.10 0.00 0.00 29.16 28.39 3cxc h TRP 35 CO 0.30 0.10 -0.88 0.97 -2.79 0.00 0.00 178.44 176.14 3cxc h ILE 36 N 0.00 1.36 -0.17 2.65 6.09 -1.99 -2.23 117.51 123.22 3cxc h ILE 36 Ca -0.00 -2.27 -0.01 0.00 -1.37 0.00 0.00 64.86 61.21 3cxc h ILE 36 Cb 0.18 2.26 -0.01 0.00 0.47 0.00 0.00 36.82 39.72 3cxc h ILE 36 CO 0.01 0.69 0.04 0.44 -3.07 0.00 0.00 178.15 176.26 3cxc h ASP 37 N 0.31 0.20 0.53 2.19 3.32 -1.65 -0.76 116.42 120.57 3cxc h ASP 37 Ca -0.07 -0.02 -0.29 0.00 0.02 0.00 0.00 57.03 56.68 3cxc h ASP 37 Cb 1.50 -0.05 0.01 0.00 0.22 0.00 0.00 39.33 41.01 3cxc h ASP 37 CO 0.16 0.21 -1.29 0.03 -1.72 0.00 0.00 179.24 176.64 3cxc h ARG 38 N 0.23 0.34 -0.45 3.56 3.08 -1.36 -3.06 114.38 116.72 3cxc h ARG 38 Ca 0.06 -0.57 -0.10 0.00 0.07 0.00 0.00 59.98 59.43 3cxc h ARG 38 Cb 0.09 0.21 -0.02 0.00 0.08 0.00 0.00 29.97 30.34 3cxc h ARG 38 CO -0.00 1.27 -0.14 0.37 -1.07 0.00 0.00 179.97 180.40 3cxc h GLN 39 N 0.10 0.84 0.03 0.04 4.15 -0.75 0.36 115.11 119.87 3cxc h GLN 39 Ca -0.16 -0.30 0.00 0.00 0.77 0.00 0.00 58.65 58.96 3cxc h GLN 39 Cb 2.00 -0.06 -0.01 0.00 0.21 0.00 0.00 27.48 29.63 3cxc h GLN 39 CO 0.22 0.93 -0.04 -0.09 -1.93 0.00 0.00 178.83 177.92 3cxc h ARG 40 N 0.75 -0.09 0.65 1.69 2.43 -1.22 0.56 114.38 119.15 3cxc h ARG 40 Ca 0.12 0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.26 3cxc h ARG 40 Cb 0.65 0.02 0.01 0.00 -0.42 0.00 0.00 29.97 30.23 3cxc h ARG 40 CO 0.05 -0.06 -0.31 0.93 -1.51 0.00 0.00 179.97 179.06 3cxc h GLU 41 N -0.09 -0.84 -0.53 0.20 5.08 -1.40 -2.34 114.58 114.67 3cxc h GLU 41 Ca 0.01 0.06 0.10 0.00 -1.00 0.00 0.00 59.36 58.53 3cxc h GLU 41 Cb 0.10 0.19 -0.09 0.00 0.50 0.00 0.00 28.75 29.45 3cxc h GLU 41 CO -0.03 -0.56 0.01 -0.09 -1.00 0.00 0.00 179.01 177.35 3cxc h ARG 42 N -0.88 0.13 -0.03 2.33 2.43 -0.04 -3.00 114.38 115.31 3cxc h ARG 42 Ca -0.09 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.07 3cxc h ARG 42 Cb 0.67 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.19 3cxc h ARG 42 CO 0.15 0.08 0.00 0.09 -1.51 0.00 0.00 179.97 178.78 3cxc n ASN 43 N -5.23 1.39 -4.66 -3.80 4.13 0.19 -4.85 115.26 102.43 3cxc n ASN 43 Ca 0.06 -1.48 -0.38 0.00 1.68 0.00 0.00 54.58 54.46 3cxc n ASN 43 Cb 0.29 -0.01 -0.08 0.00 -1.54 0.00 0.00 39.78 38.44 3cxc n ASN 43 CO 0.00 0.00 0.00 -0.44 0.28 0.00 0.00 177.26 177.10 3cxc s SER 44 N -1.96 6.37 0.00 6.41 0.01 -0.88 -4.95 113.70 118.70 3cxc s SER 44 Ca 0.38 0.43 0.00 0.00 1.31 0.00 0.00 55.95 58.08 3cxc s SER 44 Cb 0.21 -2.21 0.00 0.00 0.21 0.00 0.00 66.02 64.22 3cxc s SER 44 CO 0.33 -0.08 0.00 0.61 0.41 0.00 0.00 173.24 174.52 3cxc n GLY 45 N 4.07 5.22 3.75 3.44 0.00 -1.26 -4.99 105.19 115.43 3cxc n GLY 45 Ca -0.09 -0.99 -0.41 0.00 0.00 0.00 0.00 46.02 44.53 3cxc n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3cxc s ILE 46 N 0.96 2.27 0.06 -0.61 1.01 -1.26 -4.77 121.20 118.86 3cxc s ILE 46 Ca 0.00 0.23 0.00 0.00 0.00 0.00 0.00 60.65 60.88 3cxc s ILE 46 Cb 0.00 -3.15 0.00 0.00 0.01 0.00 0.00 42.46 39.32 3cxc s ILE 46 CO 0.00 0.04 0.00 0.61 0.00 0.00 0.00 174.94 175.59 3cxc n GLY 47 N 2.15 -1.92 3.52 6.18 0.00 -1.26 -4.88 105.19 108.99 3cxc n GLY 47 Ca 0.08 -1.34 -0.51 0.00 0.00 0.00 0.00 46.02 44.24 3cxc n GLY 47 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3cxc n ASN 48 N -1.31 0.45 -2.27 1.61 5.15 -1.26 -4.90 115.26 112.73 3cxc n ASN 48 Ca 0.00 1.14 -0.31 0.00 -0.60 0.00 0.00 54.58 54.81 3cxc n ASN 48 Cb 0.12 -1.08 0.10 0.00 -0.53 0.00 0.00 39.78 38.39 3cxc n ASN 48 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 3cxc n ASP 49 N 1.88 6.65 0.00 1.20 8.00 -1.26 -4.87 116.55 128.14 3cxc n ASP 49 Ca 0.17 -3.75 0.00 0.00 0.71 0.00 0.00 54.79 51.92 3cxc n ASP 49 Cb 0.20 -0.91 0.00 0.00 -0.02 0.00 0.00 41.12 40.39 3cxc n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3cxc n GLY 50 N -0.96 3.37 0.37 0.44 0.00 -1.26 -2.29 105.19 104.86 3cxc n GLY 50 Ca 0.61 -0.02 0.01 0.00 0.00 0.00 0.00 46.02 46.62 3cxc n GLY 50 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3cxc h LYS 51 N 0.00 1.17 0.00 1.61 2.10 -2.00 -1.84 116.57 117.61 3cxc h LYS 51 Ca 0.00 -0.07 0.00 0.00 -2.00 0.00 0.00 60.65 58.58 3cxc h LYS 51 Cb 0.00 -0.26 0.00 0.00 -0.90 0.00 0.00 32.23 31.07 3cxc h LYS 51 CO 0.00 0.78 0.00 1.19 -2.00 0.00 0.00 179.45 179.42 3cxc n PHE 52 N -4.45 0.00 0.80 0.07 3.01 -0.97 -2.40 117.46 113.52 3cxc n PHE 52 Ca 0.13 0.00 0.09 0.00 1.01 0.00 0.00 57.45 58.68 3cxc n PHE 52 Cb 0.11 0.00 -0.11 0.00 -0.01 0.00 0.00 39.48 39.47 3cxc n PHE 52 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 3cxc n SER 53 N -0.78 0.85 -4.88 4.37 7.64 -0.69 -4.92 113.62 115.21 3cxc n SER 53 Ca 0.06 -0.84 -0.30 0.00 1.01 0.00 0.00 58.87 58.80 3cxc n SER 53 Cb 0.03 1.10 0.04 0.00 -1.01 0.00 0.00 64.21 64.38 3cxc n SER 53 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 3cxc s LYS 54 N -2.87 2.92 -0.07 1.43 1.02 -1.01 -5.00 119.74 116.15 3cxc s LYS 54 Ca 0.06 0.50 0.05 0.00 0.02 0.00 0.00 55.97 56.60 3cxc s LYS 54 Cb 0.14 -2.02 -0.00 0.00 -0.52 0.00 0.00 37.83 35.42 3cxc s LYS 54 CO 0.79 -1.00 -0.22 0.14 -0.92 0.00 0.00 175.35 174.14 3cxc s VAL 55 N -3.33 1.87 0.00 3.17 -7.23 -1.26 -5.07 120.40 108.55 3cxc s VAL 55 Ca 0.58 -0.94 0.00 0.00 -1.81 0.00 0.00 61.98 59.81 3cxc s VAL 55 Cb -0.11 -1.61 0.00 0.00 0.56 0.00 0.00 36.38 35.22 3cxc s VAL 55 CO 0.52 0.52 0.00 -2.65 -0.31 0.00 0.00 175.10 173.18 3cxc n PRO 56 N 3.28 0.00 0.00 4.82 -0.02 -1.26 -4.93 135.00 136.89 3cxc n PRO 56 Ca -0.19 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.29 3cxc n PRO 56 Cb 0.52 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.00 3cxc n PRO 56 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3cxc n GLY 57 N 0.00 -3.05 0.00 -1.23 0.00 -1.26 -5.08 105.19 94.57 3cxc n GLY 57 Ca 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.77 3cxc n GLY 57 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3cxc n GLY 58 N 0.11 4.55 3.14 -0.02 0.00 -1.26 -5.18 105.19 106.52 3cxc n GLY 58 Ca 0.00 -1.07 -0.10 0.00 0.00 0.00 0.00 46.02 44.85 3cxc n GLY 58 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3cxc s ASP 59 N 1.35 1.01 0.22 1.61 1.01 -1.26 -5.15 116.67 115.46 3cxc s ASP 59 Ca 0.00 -0.94 -0.05 0.00 0.71 0.00 0.00 52.55 52.27 3cxc s ASP 59 Cb 0.00 0.10 -0.06 0.00 1.01 0.00 0.00 42.92 43.98 3cxc s ASP 59 CO 0.00 -0.45 0.47 -0.75 0.21 0.00 0.00 175.17 174.65 3cxc s LYS 60 N -3.53 3.64 0.61 8.23 2.47 -1.26 -4.97 119.74 124.93 3cxc s LYS 60 Ca 0.08 -0.03 0.37 0.00 -1.56 0.00 0.00 55.97 54.83 3cxc s LYS 60 Cb 0.04 -2.74 2.02 0.00 -1.46 0.00 0.00 37.83 35.69 3cxc s LYS 60 CO -0.05 0.35 2.26 -1.00 0.16 0.00 0.00 175.35 177.07 3cxc h PRO 61 N 2.26 0.00 -2.76 4.03 0.13 -2.06 -3.42 132.00 130.18 3cxc h PRO 61 Ca -0.47 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.54 3cxc h PRO 61 Cb 1.18 0.00 -0.25 0.00 0.13 0.00 0.00 31.00 32.06 3cxc h PRO 61 CO 0.69 0.02 -0.27 0.99 -0.23 0.00 0.00 178.00 179.20 3cxc s THR 62 N -4.21 -0.01 0.35 1.56 2.01 -1.26 -5.03 115.64 109.05 3cxc s THR 62 Ca -0.04 0.02 0.01 0.00 0.31 0.00 0.00 61.69 61.99 3cxc s THR 62 Cb 0.13 -0.56 -0.03 0.00 0.01 0.00 0.00 72.50 72.05 3cxc s THR 62 CO 0.48 0.01 0.56 -0.54 -0.69 0.00 0.00 174.62 174.44 3cxc s LYS 63 N 0.46 3.45 0.61 4.92 -0.14 -1.26 -4.87 119.74 122.90 3cxc s LYS 63 Ca -0.02 -0.35 -0.09 0.00 -1.36 0.00 0.00 55.97 54.14 3cxc s LYS 63 Cb -0.04 -2.66 -0.02 0.00 -1.68 0.00 0.00 37.83 33.44 3cxc s LYS 63 CO -0.02 0.12 0.99 0.15 -0.76 0.00 0.00 175.35 175.82 3cxc s LYS 64 N -4.33 3.29 -0.12 1.68 1.02 -1.26 -2.04 119.74 117.97 3cxc s LYS 64 Ca 0.41 0.46 -0.29 0.00 0.02 0.00 0.00 55.97 56.57 3cxc s LYS 64 Cb -0.10 -2.14 -0.03 0.00 -0.52 0.00 0.00 37.83 35.04 3cxc s LYS 64 CO 0.36 -0.65 1.42 0.99 -0.92 0.00 0.00 175.35 176.55 3cxc s THR 65 N -3.13 4.00 -0.78 2.17 2.01 -0.91 -4.82 115.64 114.18 3cxc s THR 65 Ca 0.54 1.20 -0.01 0.00 0.31 0.00 0.00 61.69 63.74 3cxc s THR 65 Cb -0.11 -3.78 0.19 0.00 0.01 0.00 0.00 72.50 68.81 3cxc s THR 65 CO 0.50 -0.11 0.63 -0.62 -0.69 0.00 0.00 174.62 174.33 3cxc s ASP 66 N 2.56 5.57 0.37 3.53 2.15 -1.26 -3.83 116.67 125.76 3cxc s ASP 66 Ca 0.62 -3.48 0.09 0.00 0.43 0.00 0.00 52.55 50.21 3cxc s ASP 66 Cb -0.26 -1.85 -0.06 0.00 -0.30 0.00 0.00 42.92 40.45 3cxc s ASP 66 CO 0.21 -0.22 -0.01 -0.76 -0.17 0.00 0.00 175.17 174.21 3cxc s LEU 67 N -0.98 2.88 -0.06 -1.34 1.43 -1.26 -1.88 118.68 117.47 3cxc s LEU 67 Ca 0.24 -1.17 0.06 0.00 -1.03 0.00 0.00 54.13 52.23 3cxc s LEU 67 Cb -0.11 -1.12 -0.01 0.00 0.03 0.00 0.00 46.19 44.98 3cxc s LEU 67 CO -0.10 -0.31 -0.24 -0.54 0.23 0.00 0.00 176.35 175.39 3cxc s LYS 68 N -3.69 2.58 -0.28 1.70 1.02 0.13 -4.52 119.74 116.68 3cxc s LYS 68 Ca 0.35 -0.89 -0.07 0.00 0.02 0.00 0.00 55.97 55.38 3cxc s LYS 68 Cb 0.04 -2.19 -0.00 0.00 -0.52 0.00 0.00 37.83 35.16 3cxc s LYS 68 CO 0.18 0.38 0.07 0.71 -0.92 0.00 0.00 175.35 175.77 3cxc s TYR 69 N -0.16 3.11 -0.30 3.18 1.51 0.07 -1.97 117.35 122.79 3cxc s TYR 69 Ca -0.04 -0.83 -0.07 0.00 -1.01 0.00 0.00 57.07 55.12 3cxc s TYR 69 Cb -0.14 -2.24 0.01 0.00 -0.11 0.00 0.00 41.96 39.48 3cxc s TYR 69 CO 0.04 -0.52 0.10 1.03 -1.11 0.00 0.00 175.55 175.09 3cxc s ARG 70 N 1.53 3.10 -0.16 -0.62 0.52 -0.60 0.12 118.95 122.84 3cxc s ARG 70 Ca 0.04 -0.86 -0.29 0.00 -0.52 0.00 0.00 55.73 54.10 3cxc s ARG 70 Cb -0.16 -3.42 -0.05 0.00 0.52 0.00 0.00 34.95 31.84 3cxc s ARG 70 CO 0.02 -0.46 1.82 0.00 0.02 0.00 0.00 175.30 176.70 3cxc h GLY 72 N 12.08 0.51 0.17 0.00 0.00 -0.22 0.63 103.07 116.24 3cxc h GLY 72 Ca -0.39 -0.09 -0.38 0.00 0.00 0.00 0.00 47.33 46.47 3cxc h GLY 72 CO 0.98 -0.05 -2.23 -2.21 0.00 0.00 0.00 176.54 173.03 3cxc n GLU 73 N -4.39 0.66 0.10 4.80 2.13 -1.26 -4.51 120.64 118.17 3cxc n GLU 73 Ca 0.23 0.25 0.12 0.00 0.66 0.00 0.00 57.16 58.42 3cxc n GLU 73 Cb 1.01 -1.59 0.05 0.00 0.27 0.00 0.00 31.44 31.17 3cxc n GLU 73 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3cxc n GLY 75 N 1.22 2.88 3.75 0.00 0.00 0.21 -5.01 105.19 108.24 3cxc n GLY 75 Ca 0.01 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.63 3cxc n GLY 75 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3cxc s LYS 76 N -0.11 4.72 0.36 1.61 1.02 -1.26 -4.62 119.74 121.45 3cxc s LYS 76 Ca 0.00 1.68 0.07 0.00 0.02 0.00 0.00 55.97 57.74 3cxc s LYS 76 Cb 0.00 -3.23 -0.01 0.00 -0.52 0.00 0.00 37.83 34.07 3cxc s LYS 76 CO 0.00 0.31 0.45 0.00 -0.92 0.00 0.00 175.35 175.19 3cxc s ALA 77 N -1.07 4.20 0.06 5.17 0.00 -1.25 -2.63 121.76 126.23 3cxc s ALA 77 Ca 0.44 -1.57 -0.05 0.00 0.00 0.00 0.00 51.96 50.77 3cxc s ALA 77 Cb -0.29 -1.51 -0.02 0.00 0.00 0.00 0.00 23.12 21.30 3cxc s ALA 77 CO 0.37 -0.09 0.09 -3.38 0.00 0.00 0.00 175.76 172.76 3cxc s HIS 78 N -2.26 0.26 0.20 0.00 -3.43 0.12 -4.91 115.29 105.28 3cxc s HIS 78 Ca 0.46 -0.67 0.05 0.00 -0.80 0.00 0.00 55.06 54.11 3cxc s HIS 78 Cb -0.08 -0.18 -0.04 0.00 -1.43 0.00 0.00 32.58 30.85 3cxc s HIS 78 CO 0.30 -0.43 0.23 -0.51 -2.00 0.00 0.00 174.74 172.34 3cxc s LEU 79 N -2.55 4.02 0.04 5.38 1.43 -1.26 -0.75 118.68 124.98 3cxc s LEU 79 Ca 0.01 -0.07 -0.03 0.00 -1.03 0.00 0.00 54.13 53.01 3cxc s LEU 79 Cb 0.03 -2.58 -0.02 0.00 0.03 0.00 0.00 46.19 43.65 3cxc s LEU 79 CO -0.08 0.00 0.04 -0.13 0.23 0.00 0.00 176.35 176.42 3cxc s ARG 80 N -3.53 0.54 0.32 1.70 0.52 -1.26 -5.01 118.95 112.23 3cxc s ARG 80 Ca 0.33 -0.84 -0.28 0.00 -0.52 0.00 0.00 55.73 54.42 3cxc s ARG 80 Cb -0.09 0.20 -0.13 0.00 0.52 0.00 0.00 34.95 35.45 3cxc s ARG 80 CO 0.26 -0.12 1.12 0.39 0.02 0.00 0.00 175.30 176.96 3cxc n GLU 81 N 0.76 1.65 -3.05 3.54 1.02 -1.26 -4.83 120.64 118.46 3cxc n GLU 81 Ca -0.19 0.58 -0.19 0.00 -0.02 0.00 0.00 57.16 57.35 3cxc n GLU 81 Cb 0.58 -2.05 0.04 0.00 -0.02 0.00 0.00 31.44 30.00 3cxc n GLU 81 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3cxc s GLY 82 N -0.48 1.84 -0.04 0.62 0.00 -1.25 -4.98 107.32 103.02 3cxc s GLY 82 Ca 0.58 -1.93 -0.03 0.00 0.00 0.00 0.00 44.72 43.33 3cxc s GLY 82 CO 0.61 -1.61 0.10 0.66 0.00 0.00 0.00 173.10 172.86 3cxc s TRP 83 N -2.54 -0.11 0.01 1.90 -2.14 -1.26 -4.67 118.94 110.13 3cxc s TRP 83 Ca 0.58 0.30 -0.37 0.00 2.66 0.00 0.00 56.10 59.27 3cxc s TRP 83 Cb -0.07 -0.01 -0.17 0.00 -3.10 0.00 0.00 33.47 30.12 3cxc s TRP 83 CO 0.36 -0.08 1.41 0.54 -2.66 0.00 0.00 176.95 176.52 3cxc n ARG 84 N 3.40 1.12 -3.66 3.25 1.74 -1.26 -2.15 116.66 119.10 3cxc n ARG 84 Ca -0.17 0.41 -0.08 0.00 -0.77 0.00 0.00 57.85 57.23 3cxc n ARG 84 Cb 0.57 -2.05 -0.09 0.00 -1.02 0.00 0.00 32.46 29.86 3cxc n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3cxc s ALA 85 N 1.08 -1.18 0.33 7.54 0.00 -0.86 -4.91 121.76 123.76 3cxc s ALA 85 Ca 0.87 1.54 0.09 0.00 0.00 0.00 0.00 51.96 54.46 3cxc s ALA 85 Cb -0.99 -1.32 0.81 0.00 0.00 0.00 0.00 23.12 21.62 3cxc s ALA 85 CO 0.51 -0.74 1.81 0.78 0.00 0.00 0.00 175.76 178.12 3cxc h GLY 86 N 8.11 1.48 -4.78 0.00 0.00 -1.93 -3.41 103.07 102.53 3cxc h GLY 86 Ca -0.17 -0.32 -0.07 0.00 0.00 0.00 0.00 47.33 46.77 3cxc h GLY 86 CO 0.13 -0.00 0.01 -1.60 0.00 0.00 0.00 176.54 175.07 3cxc s ARG 87 N -5.74 0.78 -0.11 4.80 3.52 -1.26 -4.93 118.95 116.01 3cxc s ARG 87 Ca -0.10 0.60 0.01 0.00 -0.13 0.00 0.00 55.73 56.11 3cxc s ARG 87 Cb 0.24 0.37 0.02 0.00 -1.56 0.00 0.00 34.95 34.02 3cxc s ARG 87 CO 0.80 -0.15 -0.13 -1.17 -0.81 0.00 0.00 175.30 173.84 3cxc s LEU 88 N -0.19 1.57 -0.03 -0.88 2.96 -1.26 0.75 118.68 121.59 3cxc s LEU 88 Ca -0.04 -0.38 0.04 0.00 -0.22 0.00 0.00 54.13 53.54 3cxc s LEU 88 Cb -0.03 -0.99 -0.01 0.00 0.50 0.00 0.00 46.19 45.66 3cxc s LEU 88 CO 0.03 -0.02 -0.16 -1.61 -1.32 0.00 0.00 176.35 173.27 3cxc s GLU 89 N 1.17 1.58 0.25 1.98 2.02 -0.31 -4.97 118.70 120.42 3cxc s GLU 89 Ca -0.04 -0.58 -0.10 0.00 0.02 0.00 0.00 54.97 54.28 3cxc s GLU 89 Cb -0.14 -1.42 -0.07 0.00 0.10 0.00 0.00 34.13 32.60 3cxc s GLU 89 CO -0.03 0.26 0.58 -0.06 0.02 0.00 0.00 175.26 176.03 3cxc s PHE 90 N -0.07 3.42 -0.31 1.61 0.40 -1.25 0.38 117.98 122.15 3cxc s PHE 90 Ca -0.01 0.91 -0.09 0.00 -0.60 0.00 0.00 56.93 57.14 3cxc s PHE 90 Cb -0.10 -2.29 0.00 0.00 0.51 0.00 0.00 43.02 41.14 3cxc s PHE 90 CO 0.01 0.23 0.14 -0.65 0.70 0.00 0.00 175.22 175.65 3cxc s GLN 91 N -2.91 3.23 0.00 0.44 -0.21 0.56 -4.81 119.66 115.96 3cxc s GLN 91 Ca 0.48 -0.79 0.00 0.00 0.02 0.00 0.00 55.36 55.07 3cxc s GLN 91 Cb -0.11 -3.54 0.00 0.00 1.00 0.00 0.00 33.01 30.36 3cxc s GLN 91 CO 0.21 -0.45 0.00 0.39 -2.12 0.00 0.00 175.29 173.32