#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n8r s GLN 2 N 0.00 3.45 -0.26 3.17 -1.52 -1.26 -0.32 119.66 122.92 1n8r s GLN 2 Ca 0.00 -0.41 -0.12 0.00 -1.95 0.00 0.00 55.36 52.87 1n8r s GLN 2 Cb 0.00 -3.04 0.09 0.00 -0.22 0.00 0.00 33.01 29.85 1n8r s GLN 2 CO 0.00 0.61 0.61 1.41 -0.25 0.00 0.00 175.29 177.67 1n8r s MET 3 N -2.48 0.59 0.32 2.91 -2.45 0.05 -4.89 119.30 113.35 1n8r s MET 3 Ca 0.35 1.21 -0.29 0.00 -1.25 0.00 0.00 55.69 55.71 1n8r s MET 3 Cb -0.13 0.35 -0.12 0.00 1.25 0.00 0.00 34.83 36.18 1n8r s MET 3 CO 0.27 -0.18 1.35 -0.35 1.05 0.00 0.00 175.02 177.17 1n8r n PRO 4 N 4.75 2.21 -0.18 4.11 -0.04 -1.26 -0.57 135.00 144.02 1n8r n PRO 4 Ca -0.17 0.78 -0.07 0.00 -0.04 0.00 0.00 63.50 63.99 1n8r n PRO 4 Cb 0.55 -2.40 0.07 0.00 -0.04 0.00 0.00 33.50 31.68 1n8r n PRO 4 CO 0.00 0.00 0.00 -0.09 -0.04 0.00 0.00 175.50 175.37 1n8r h ARG 5 N 3.08 0.99 -5.61 0.54 9.65 -1.81 -3.43 114.38 117.80 1n8r h ARG 5 Ca -0.46 -0.29 -0.47 0.00 -1.10 0.00 0.00 59.98 57.66 1n8r h ARG 5 Cb 1.27 -0.10 -0.22 0.00 -1.39 0.00 0.00 29.97 29.53 1n8r h ARG 5 CO 0.67 0.97 -0.80 1.03 2.80 0.00 0.00 179.97 184.63 1n8r s ARG 6 N -5.04 0.94 -0.27 0.20 0.52 -1.26 -0.02 118.95 114.02 1n8r s ARG 6 Ca -0.11 -0.99 -0.29 0.00 -0.52 0.00 0.00 55.73 53.82 1n8r s ARG 6 Cb 0.14 -1.03 0.18 0.00 0.52 0.00 0.00 34.95 34.76 1n8r s ARG 6 CO 0.84 0.24 1.31 -0.59 0.02 0.00 0.00 175.30 177.12 1n8r s PHE 7 N -1.17 -0.09 0.20 -0.53 -0.12 -0.81 -4.99 117.98 110.47 1n8r s PHE 7 Ca 0.01 0.17 -0.30 0.00 -0.05 0.00 0.00 56.93 56.76 1n8r s PHE 7 Cb -0.10 0.49 -0.08 0.00 -0.63 0.00 0.00 43.02 42.69 1n8r s PHE 7 CO 0.03 -0.08 1.22 -0.80 -0.05 0.00 0.00 175.22 175.54 1n8r s ASN 8 N -0.91 7.03 -0.04 1.98 0.01 -1.26 -1.33 114.94 120.42 1n8r s ASN 8 Ca 0.07 2.30 -0.30 0.00 -0.71 0.00 0.00 52.86 54.22 1n8r s ASN 8 Cb -0.01 -2.61 0.11 0.00 0.41 0.00 0.00 41.25 39.15 1n8r s ASN 8 CO -0.07 -0.40 1.07 0.28 -1.51 0.00 0.00 177.10 176.46 1n8r s THR 9 N -0.14 0.00 0.25 1.60 -1.32 -1.07 -4.94 115.64 110.02 1n8r s THR 9 Ca 0.53 -0.15 -0.31 0.00 -1.21 0.00 0.00 61.69 60.55 1n8r s THR 9 Cb -0.34 -1.34 -0.11 0.00 -1.51 0.00 0.00 72.50 69.20 1n8r s THR 9 CO 0.38 0.00 1.63 -0.47 -2.21 0.00 0.00 174.62 173.95 1n8r s TYR 10 N -2.80 2.84 -0.29 9.09 5.04 -1.26 -2.26 117.35 127.71 1n8r s TYR 10 Ca 0.09 0.63 -0.02 0.00 -2.44 0.00 0.00 57.07 55.32 1n8r s TYR 10 Cb -0.00 -4.07 0.04 0.00 0.35 0.00 0.00 41.96 38.28 1n8r s TYR 10 CO -0.05 -3.80 -0.01 0.00 -1.34 0.00 0.00 175.55 170.36 1n8r h PRO 12 N 8.03 0.09 0.03 0.00 0.13 -1.95 1.01 132.00 139.35 1n8r h PRO 12 Ca -0.25 -0.01 -0.00 0.00 -0.87 0.00 0.00 66.00 64.87 1n8r h PRO 12 Cb 1.08 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.19 1n8r h PRO 12 CO 0.55 0.06 -0.02 0.45 -0.23 0.00 0.00 178.00 178.82 1n8r h HIS 13 N 0.09 -0.04 0.00 1.56 3.86 -1.94 -3.32 115.15 115.37 1n8r h HIS 13 Ca 0.50 -0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.71 1n8r h HIS 13 Cb 1.81 0.01 -0.00 0.00 1.06 0.00 0.00 27.41 30.29 1n8r h HIS 13 CO -0.00 -0.03 -0.00 0.00 0.86 0.00 0.00 177.93 178.76 1n8r n ASN 15 N -3.10 -4.65 -3.56 0.00 2.85 0.35 -5.00 115.26 102.14 1n8r n ASN 15 Ca -0.02 -0.36 -0.07 0.00 -0.11 0.00 0.00 54.58 54.02 1n8r n ASN 15 Cb 0.13 -3.51 -0.03 0.00 1.24 0.00 0.00 39.78 37.61 1n8r n ASN 15 CO 0.00 0.00 0.00 -1.83 -2.11 0.00 0.00 177.26 173.32 1n8r s GLU 16 N -5.78 0.52 0.00 1.20 -1.05 -1.13 -4.95 118.70 107.52 1n8r s GLU 16 Ca 0.35 -0.13 -0.30 0.00 -0.15 0.00 0.00 54.97 54.74 1n8r s GLU 16 Cb -0.16 0.24 -0.06 0.00 -0.44 0.00 0.00 34.13 33.72 1n8r s GLU 16 CO 0.48 -0.22 1.48 -1.01 0.95 0.00 0.00 175.26 176.95 1n8r s HIS 17 N -2.37 2.65 0.12 4.83 3.76 -1.26 -1.81 115.29 121.22 1n8r s HIS 17 Ca 0.06 0.64 -0.16 0.00 -0.15 0.00 0.00 55.06 55.45 1n8r s HIS 17 Cb -0.01 -3.76 0.03 0.00 1.11 0.00 0.00 32.58 29.96 1n8r s HIS 17 CO -0.05 -2.91 0.40 -0.65 -0.85 0.00 0.00 174.74 170.68 1n8r s GLN 18 N 2.69 1.05 0.04 1.40 -0.21 -0.96 -4.91 119.66 118.76 1n8r s GLN 18 Ca 0.67 -0.67 -0.30 0.00 0.02 0.00 0.00 55.36 55.07 1n8r s GLN 18 Cb -0.33 0.46 -0.08 0.00 1.00 0.00 0.00 33.01 34.06 1n8r s GLN 18 CO 0.28 -0.41 1.73 -2.00 -2.12 0.00 0.00 175.29 172.77 1n8r s GLU 19 N -3.67 4.18 0.04 2.91 2.12 -1.26 -2.59 118.70 120.43 1n8r s GLU 19 Ca 0.02 2.38 0.04 0.00 0.36 0.00 0.00 54.97 57.77 1n8r s GLU 19 Cb 0.02 -3.79 -0.04 0.00 0.26 0.00 0.00 34.13 30.57 1n8r s GLU 19 CO -0.11 -0.81 -0.04 -1.01 -0.54 0.00 0.00 175.26 172.75 1n8r s HIS 20 N 3.32 2.93 -0.19 5.30 3.76 -0.44 0.37 115.29 130.34 1n8r s HIS 20 Ca 0.77 -0.03 -0.04 0.00 -0.15 0.00 0.00 55.06 55.62 1n8r s HIS 20 Cb -0.39 -1.57 -0.02 0.00 1.11 0.00 0.00 32.58 31.70 1n8r s HIS 20 CO 0.34 0.43 -0.05 -2.00 -0.85 0.00 0.00 174.74 172.61 1n8r s GLU 21 N -1.82 3.48 -0.11 1.40 2.12 0.84 -1.93 118.70 122.68 1n8r s GLU 21 Ca 0.21 -0.59 -0.21 0.00 0.36 0.00 0.00 54.97 54.74 1n8r s GLU 21 Cb -0.11 -2.95 -0.04 0.00 0.26 0.00 0.00 34.13 31.29 1n8r s GLU 21 CO 0.12 -0.01 0.59 0.08 -0.54 0.00 0.00 175.26 175.50 1n8r s VAL 22 N 1.01 5.11 0.01 3.70 1.01 0.97 -1.75 120.40 130.46 1n8r s VAL 22 Ca 0.00 1.19 0.01 0.00 0.00 0.00 0.00 61.98 63.19 1n8r s VAL 22 Cb -0.15 -3.93 -0.01 0.00 0.00 0.00 0.00 36.38 32.29 1n8r s VAL 22 CO 0.00 0.27 -0.03 -0.70 0.00 0.00 0.00 175.10 174.64 1n8r s GLU 23 N 0.87 0.28 0.01 2.72 2.12 -0.87 -4.88 118.70 118.94 1n8r s GLU 23 Ca 0.31 -0.35 -0.30 0.00 0.36 0.00 0.00 54.97 54.99 1n8r s GLU 23 Cb -0.16 -0.11 -0.04 0.00 0.26 0.00 0.00 34.13 34.08 1n8r s GLU 23 CO 0.14 0.02 1.07 0.15 -0.54 0.00 0.00 175.26 176.10 1n8r s LYS 24 N -0.73 4.49 -0.35 4.30 1.02 -1.26 -0.67 119.74 126.53 1n8r s LYS 24 Ca -0.06 1.56 -0.27 0.00 0.02 0.00 0.00 55.97 57.22 1n8r s LYS 24 Cb -0.05 -3.43 -0.06 0.00 -0.52 0.00 0.00 37.83 33.77 1n8r s LYS 24 CO -0.00 -0.17 2.29 0.08 -0.92 0.00 0.00 175.35 176.63 1n8r s VAL 25 N 1.18 3.02 0.11 3.17 1.01 -0.99 -4.91 120.40 123.00 1n8r s VAL 25 Ca 0.54 0.02 -0.30 0.00 0.00 0.00 0.00 61.98 62.24 1n8r s VAL 25 Cb -0.24 -3.04 -0.06 0.00 0.00 0.00 0.00 36.38 33.04 1n8r s VAL 25 CO 0.27 -0.04 1.10 -0.13 0.00 0.00 0.00 175.10 176.31 1n8r s ARG 26 N 7.24 4.55 0.49 2.72 0.52 -1.26 -4.98 118.95 128.23 1n8r s ARG 26 Ca 0.98 1.66 -0.23 0.00 -0.52 0.00 0.00 55.73 57.62 1n8r s ARG 26 Cb -0.25 -3.33 -0.07 0.00 0.52 0.00 0.00 34.95 31.81 1n8r s ARG 26 CO 0.31 -0.03 1.31 0.43 0.02 0.00 0.00 175.30 177.33 1n8r n SER 27 N 3.12 2.59 -4.89 0.23 7.64 -1.26 -5.00 113.62 116.05 1n8r n SER 27 Ca 0.05 1.03 -0.34 0.00 1.01 0.00 0.00 58.87 60.62 1n8r n SER 27 Cb 0.47 -1.54 -0.05 0.00 -1.01 0.00 0.00 64.21 62.08 1n8r n SER 27 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1n8r s GLY 28 N -0.72 2.25 0.21 0.23 0.00 -1.26 -5.07 107.32 102.95 1n8r s GLY 28 Ca 0.66 -0.58 -0.30 0.00 0.00 0.00 0.00 44.72 44.50 1n8r s GLY 28 CO 0.54 -0.41 0.97 -1.60 0.00 0.00 0.00 173.10 172.61 1n8r s ARG 29 N -1.81 4.78 0.31 2.90 3.52 -1.26 -5.03 118.95 122.37 1n8r s ARG 29 Ca 0.28 1.53 -0.28 0.00 -0.13 0.00 0.00 55.73 57.14 1n8r s ARG 29 Cb -0.13 -3.29 -0.09 0.00 -1.56 0.00 0.00 34.95 29.87 1n8r s ARG 29 CO 0.17 0.38 1.05 -0.65 -0.81 0.00 0.00 175.30 175.44 1n8r s GLN 30 N -0.87 4.52 0.05 5.12 -0.21 -1.26 -4.97 119.66 122.04 1n8r s GLN 30 Ca 0.43 1.63 0.12 0.00 0.02 0.00 0.00 55.36 57.57 1n8r s GLN 30 Cb -0.26 -2.97 -0.18 0.00 1.00 0.00 0.00 33.01 30.59 1n8r s GLN 30 CO 0.33 0.15 0.94 1.79 -2.12 0.00 0.00 175.29 176.38 1n8r h THR 31 N 2.79 1.04 -0.95 -0.19 1.35 -2.03 -3.48 112.91 111.43 1n8r h THR 31 Ca -0.47 -2.75 -0.20 0.00 -0.55 0.00 0.00 66.41 62.43 1n8r h THR 31 Cb 1.21 2.48 -0.05 0.00 -1.73 0.00 0.00 68.15 70.06 1n8r h THR 31 CO 0.65 0.59 -0.22 0.61 -0.25 0.00 0.00 175.52 176.91 1n8r n GLY 32 N 1.44 0.57 0.03 5.82 0.00 -1.26 -4.89 105.19 106.89 1n8r n GLY 32 Ca -0.09 -0.52 0.00 0.00 0.00 0.00 0.00 46.02 45.42 1n8r n GLY 32 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1n8r n MET 33 N -2.35 -0.87 -0.74 1.61 2.81 -1.26 -4.78 117.12 111.55 1n8r n MET 33 Ca -0.11 -0.54 -0.29 0.00 -1.81 0.00 0.00 57.70 54.95 1n8r n MET 33 Cb 0.46 -1.01 0.21 0.00 -0.71 0.00 0.00 33.22 32.17 1n8r n MET 33 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 1n8r s LYS 34 N -0.06 -0.14 0.34 0.03 3.01 -1.26 -4.80 119.74 116.85 1n8r s LYS 34 Ca 0.01 0.92 0.03 0.00 -1.01 0.00 0.00 55.97 55.91 1n8r s LYS 34 Cb 0.01 -1.64 0.60 0.00 -1.01 0.00 0.00 37.83 35.79 1n8r s LYS 34 CO 0.01 -3.23 1.94 2.35 0.51 0.00 0.00 175.35 176.93 1n8r h TRP 35 N -2.27 0.71 -0.16 3.18 7.01 -2.00 -2.16 115.95 120.27 1n8r h TRP 35 Ca -0.56 -0.02 -0.07 0.00 2.11 0.00 0.00 58.89 60.34 1n8r h TRP 35 Cb 1.32 -0.23 -0.01 0.00 -2.10 0.00 0.00 29.16 28.14 1n8r h TRP 35 CO 0.33 0.54 -0.23 0.97 -2.79 0.00 0.00 178.44 177.26 1n8r h ILE 36 N 0.72 1.23 -0.12 2.65 6.09 -1.99 -0.43 117.51 125.66 1n8r h ILE 36 Ca 0.18 -1.09 -0.03 0.00 -1.37 0.00 0.00 64.86 62.55 1n8r h ILE 36 Cb 0.11 1.37 -0.00 0.00 0.47 0.00 0.00 36.82 38.76 1n8r h ILE 36 CO -0.02 0.34 -0.02 0.44 -3.07 0.00 0.00 178.15 175.81 1n8r h ASP 37 N 0.25 0.24 0.35 2.19 3.32 -1.74 -1.40 116.42 119.63 1n8r h ASP 37 Ca 0.04 -0.36 -0.14 0.00 0.02 0.00 0.00 57.03 56.60 1n8r h ASP 37 Cb 0.55 -0.06 -0.01 0.00 0.22 0.00 0.00 39.33 40.03 1n8r h ASP 37 CO 0.04 0.54 -0.59 0.03 -1.72 0.00 0.00 179.24 177.54 1n8r h ARG 38 N -0.07 0.24 -0.39 3.56 3.08 -1.30 -2.82 114.38 116.69 1n8r h ARG 38 Ca 0.03 -0.16 -0.09 0.00 0.07 0.00 0.00 59.98 59.84 1n8r h ARG 38 Cb 0.43 0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.48 1n8r h ARG 38 CO 0.01 0.76 -0.11 0.37 -1.07 0.00 0.00 179.97 179.92 1n8r h GLN 39 N 0.18 0.69 -0.42 0.04 4.15 -0.93 0.18 115.11 119.00 1n8r h GLN 39 Ca -0.00 -0.22 -0.04 0.00 0.77 0.00 0.00 58.65 59.15 1n8r h GLN 39 Cb 1.08 -0.06 -0.02 0.00 0.21 0.00 0.00 27.48 28.69 1n8r h GLN 39 CO 0.09 0.78 0.09 -0.09 -1.93 0.00 0.00 178.83 177.77 1n8r h ARG 40 N 0.63 0.69 0.43 1.69 2.43 -1.16 0.35 114.38 119.43 1n8r h ARG 40 Ca 0.11 -0.17 -0.02 0.00 -0.81 0.00 0.00 59.98 59.09 1n8r h ARG 40 Cb 0.56 -0.09 0.00 0.00 -0.42 0.00 0.00 29.97 30.03 1n8r h ARG 40 CO 0.03 0.71 -0.21 0.93 -1.51 0.00 0.00 179.97 179.93 1n8r h GLU 41 N 0.55 -0.56 -0.15 0.20 5.08 -1.23 -2.39 114.58 116.08 1n8r h GLU 41 Ca 0.13 0.04 0.05 0.00 -1.00 0.00 0.00 59.36 58.58 1n8r h GLU 41 Cb 0.34 0.13 -0.05 0.00 0.50 0.00 0.00 28.75 29.66 1n8r h GLU 41 CO 0.00 -0.28 -0.19 -0.09 -1.00 0.00 0.00 179.01 177.45 1n8r h ARG 42 N -0.77 -0.23 0.00 2.33 2.43 -0.52 -3.15 114.38 114.47 1n8r h ARG 42 Ca -0.06 0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.13 1n8r h ARG 42 Cb 0.53 0.05 0.00 0.00 -0.42 0.00 0.00 29.97 30.14 1n8r h ARG 42 CO 0.10 -0.15 -0.06 -0.91 -1.51 0.00 0.00 179.97 177.44 1n8r h ASN 43 N -0.24 0.00 -3.33 -3.80 4.21 -0.40 -3.46 115.58 108.57 1n8r h ASN 43 Ca 0.11 -0.02 -0.56 0.00 1.21 0.00 0.00 56.30 57.04 1n8r h ASN 43 Cb 0.39 0.00 -0.04 0.00 -1.12 0.00 0.00 38.32 37.55 1n8r h ASN 43 CO -0.29 0.01 0.42 -0.44 -1.29 0.00 0.00 177.43 175.84 1n8r s SER 44 N -4.59 7.22 0.00 5.81 0.01 -0.90 -4.96 113.70 116.29 1n8r s SER 44 Ca 0.10 1.48 0.00 0.00 1.31 0.00 0.00 55.95 58.84 1n8r s SER 44 Cb 0.12 -2.53 0.00 0.00 0.21 0.00 0.00 66.02 63.82 1n8r s SER 44 CO 0.61 -0.34 0.00 0.61 0.41 0.00 0.00 173.24 174.53 1n8r n GLY 45 N 3.08 4.54 3.74 3.44 0.00 -1.26 -4.99 105.19 113.74 1n8r n GLY 45 Ca 0.06 -0.77 -0.41 0.00 0.00 0.00 0.00 46.02 44.90 1n8r n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1n8r s ILE 46 N 0.27 2.79 0.05 -0.61 1.01 -1.26 -4.78 121.20 118.67 1n8r s ILE 46 Ca 0.00 0.64 0.00 0.00 0.00 0.00 0.00 60.65 61.29 1n8r s ILE 46 Cb 0.00 -3.41 0.00 0.00 0.01 0.00 0.00 42.46 39.06 1n8r s ILE 46 CO 0.00 0.09 0.00 0.61 0.00 0.00 0.00 174.94 175.64 1n8r n GLY 47 N 2.48 -1.89 3.32 6.18 0.00 -1.26 -4.92 105.19 109.10 1n8r n GLY 47 Ca 0.08 -1.33 -0.38 0.00 0.00 0.00 0.00 46.02 44.38 1n8r n GLY 47 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1n8r n ASN 48 N -1.13 -2.82 -0.98 1.61 5.15 -1.26 -4.94 115.26 110.89 1n8r n ASN 48 Ca 0.00 0.66 0.02 0.00 -0.60 0.00 0.00 54.58 54.66 1n8r n ASN 48 Cb 0.10 -0.96 0.22 0.00 -0.53 0.00 0.00 39.78 38.60 1n8r n ASN 48 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 1n8r n ASP 49 N 1.79 3.03 0.00 1.20 8.00 -1.26 -4.73 116.55 124.58 1n8r n ASP 49 Ca 0.09 -3.42 0.00 0.00 0.71 0.00 0.00 54.79 52.17 1n8r n ASP 49 Cb 0.48 -0.59 0.00 0.00 -0.02 0.00 0.00 41.12 40.99 1n8r n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1n8r n GLY 50 N -0.91 3.54 0.24 0.44 0.00 -1.26 -2.09 105.19 105.16 1n8r n GLY 50 Ca 0.27 0.06 -0.03 0.00 0.00 0.00 0.00 46.02 46.33 1n8r n GLY 50 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1n8r h LYS 51 N 0.00 -0.05 0.00 1.61 2.10 -1.99 0.55 116.57 118.79 1n8r h LYS 51 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1n8r h LYS 51 Cb 0.00 0.01 0.00 0.00 -0.90 0.00 0.00 32.23 31.34 1n8r h LYS 51 CO 0.00 -0.04 0.00 1.19 -2.00 0.00 0.00 179.45 178.60 1n8r n PHE 52 N -5.40 0.36 1.33 0.07 0.99 -0.89 -1.06 117.46 112.86 1n8r n PHE 52 Ca 0.05 0.18 0.13 0.00 -0.00 0.00 0.00 57.45 57.81 1n8r n PHE 52 Cb 0.30 -0.79 0.43 0.00 -1.00 0.00 0.00 39.48 38.42 1n8r n PHE 52 CO 0.00 0.00 0.00 0.43 -0.00 0.00 0.00 176.76 177.19 1n8r n SER 53 N -1.87 1.79 -4.88 4.37 7.64 0.19 -4.93 113.62 115.93 1n8r n SER 53 Ca -0.00 -1.62 -0.30 0.00 1.01 0.00 0.00 58.87 57.95 1n8r n SER 53 Cb 0.04 -0.04 -0.03 0.00 -1.01 0.00 0.00 64.21 63.17 1n8r n SER 53 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 1n8r s LYS 54 N -1.93 3.76 0.02 1.43 1.02 -0.22 -4.99 119.74 118.82 1n8r s LYS 54 Ca 0.36 0.44 0.05 0.00 0.02 0.00 0.00 55.97 56.84 1n8r s LYS 54 Cb 0.20 -2.40 -0.02 0.00 -0.52 0.00 0.00 37.83 35.10 1n8r s LYS 54 CO 0.31 -0.04 -0.16 0.14 -0.92 0.00 0.00 175.35 174.68 1n8r s VAL 55 N -2.39 1.28 -0.00 3.17 -7.23 -1.26 -5.09 120.40 108.87 1n8r s VAL 55 Ca 0.51 -0.91 -0.00 0.00 -1.81 0.00 0.00 61.98 59.76 1n8r s VAL 55 Cb -0.10 -1.11 -0.00 0.00 0.56 0.00 0.00 36.38 35.73 1n8r s VAL 55 CO 0.32 0.18 0.02 -2.65 -0.31 0.00 0.00 175.10 172.66 1n8r n PRO 56 N 2.19 0.00 0.00 4.82 -0.02 -1.26 -4.91 135.00 135.82 1n8r n PRO 56 Ca -0.16 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.32 1n8r n PRO 56 Cb 0.54 -0.01 0.00 0.00 -0.02 0.00 0.00 33.50 34.01 1n8r n PRO 56 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1n8r n GLY 57 N 0.05 -3.67 0.00 -1.23 0.00 -1.26 -5.03 105.19 94.06 1n8r n GLY 57 Ca 0.00 0.78 0.00 0.00 0.00 0.00 0.00 46.02 46.80 1n8r n GLY 57 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1n8r n GLY 58 N -0.99 -0.58 2.96 -0.02 0.00 -1.26 -5.16 105.19 100.14 1n8r n GLY 58 Ca 0.00 -0.69 -0.14 0.00 0.00 0.00 0.00 46.02 45.19 1n8r n GLY 58 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1n8r s ASP 59 N -4.00 0.50 0.02 1.61 1.01 -1.26 -5.14 116.67 109.42 1n8r s ASP 59 Ca 0.00 -0.22 -0.19 0.00 0.71 0.00 0.00 52.55 52.86 1n8r s ASP 59 Cb 0.00 -0.01 -0.06 0.00 1.01 0.00 0.00 42.92 43.86 1n8r s ASP 59 CO 0.00 -0.05 0.54 -0.75 0.21 0.00 0.00 175.17 175.13 1n8r s LYS 60 N -0.55 4.20 0.42 8.23 2.47 -1.26 -4.96 119.74 128.29 1n8r s LYS 60 Ca -0.03 0.66 0.27 0.00 -1.56 0.00 0.00 55.97 55.31 1n8r s LYS 60 Cb -0.04 -3.28 1.36 0.00 -1.46 0.00 0.00 37.83 34.41 1n8r s LYS 60 CO -0.00 0.54 1.64 -1.00 0.16 0.00 0.00 175.35 176.69 1n8r h PRO 61 N 5.04 0.13 -4.02 4.03 0.13 -2.07 -3.39 132.00 131.86 1n8r h PRO 61 Ca -0.48 -0.01 -0.24 0.00 -0.87 0.00 0.00 66.00 64.40 1n8r h PRO 61 Cb 1.21 -0.03 -0.25 0.00 0.13 0.00 0.00 31.00 32.05 1n8r h PRO 61 CO 0.66 0.09 -0.72 0.99 -0.23 0.00 0.00 178.00 178.78 1n8r s THR 62 N -5.35 0.18 0.14 1.56 2.01 -1.26 -5.03 115.64 107.88 1n8r s THR 62 Ca -0.08 -0.42 -0.02 0.00 0.31 0.00 0.00 61.69 61.48 1n8r s THR 62 Cb 0.29 -0.22 -0.05 0.00 0.01 0.00 0.00 72.50 72.54 1n8r s THR 62 CO 0.81 -0.16 0.33 -0.54 -0.69 0.00 0.00 174.62 174.38 1n8r s LYS 63 N -0.61 3.53 0.60 4.92 -0.14 -1.26 -4.95 119.74 121.84 1n8r s LYS 63 Ca -0.05 -0.29 -0.10 0.00 -1.36 0.00 0.00 55.97 54.17 1n8r s LYS 63 Cb -0.04 -2.91 -0.03 0.00 -1.68 0.00 0.00 37.83 33.17 1n8r s LYS 63 CO -0.00 0.49 0.99 0.15 -0.76 0.00 0.00 175.35 176.22 1n8r s LYS 64 N -2.83 3.52 0.03 1.68 1.02 -1.26 -2.10 119.74 119.80 1n8r s LYS 64 Ca 0.38 0.62 -0.30 0.00 0.02 0.00 0.00 55.97 56.69 1n8r s LYS 64 Cb -0.12 -2.13 -0.07 0.00 -0.52 0.00 0.00 37.83 35.00 1n8r s LYS 64 CO 0.27 -0.55 1.52 0.99 -0.92 0.00 0.00 175.35 176.66 1n8r s THR 65 N -3.12 3.39 -0.60 2.17 2.01 0.22 -4.78 115.64 114.93 1n8r s THR 65 Ca 0.54 0.81 0.02 0.00 0.31 0.00 0.00 61.69 63.37 1n8r s THR 65 Cb -0.11 -3.52 0.15 0.00 0.01 0.00 0.00 72.50 69.03 1n8r s THR 65 CO 0.52 -0.00 0.37 -0.62 -0.69 0.00 0.00 174.62 174.20 1n8r s ASP 66 N 2.10 4.69 0.45 3.53 2.15 -1.26 -3.74 116.67 124.60 1n8r s ASP 66 Ca 0.68 -3.17 0.04 0.00 0.43 0.00 0.00 52.55 50.53 1n8r s ASP 66 Cb -0.35 -1.70 -0.05 0.00 -0.30 0.00 0.00 42.92 40.52 1n8r s ASP 66 CO 0.29 -0.23 0.01 -0.76 -0.17 0.00 0.00 175.17 174.31 1n8r s LEU 67 N -0.52 2.57 -0.07 -1.34 1.43 -1.26 -2.33 118.68 117.16 1n8r s LEU 67 Ca 0.19 -1.50 0.00 0.00 -1.03 0.00 0.00 54.13 51.79 1n8r s LEU 67 Cb -0.20 -0.78 0.02 0.00 0.03 0.00 0.00 46.19 45.26 1n8r s LEU 67 CO -0.04 -0.65 -0.04 -0.54 0.23 0.00 0.00 176.35 175.31 1n8r s LYS 68 N -3.79 0.97 -0.40 1.70 1.02 0.15 -4.62 119.74 114.77 1n8r s LYS 68 Ca 0.22 -0.09 -0.12 0.00 0.02 0.00 0.00 55.97 56.00 1n8r s LYS 68 Cb 0.06 -1.08 0.04 0.00 -0.52 0.00 0.00 37.83 36.33 1n8r s LYS 68 CO 0.11 -0.18 0.25 0.71 -0.92 0.00 0.00 175.35 175.32 1n8r s TYR 69 N 1.41 3.26 -0.22 3.18 1.51 -0.69 -2.05 117.35 123.76 1n8r s TYR 69 Ca -0.03 -1.03 -0.11 0.00 -1.01 0.00 0.00 57.07 54.89 1n8r s TYR 69 Cb -0.13 -2.64 -0.05 0.00 -0.11 0.00 0.00 41.96 39.03 1n8r s TYR 69 CO -0.03 -0.70 0.17 1.03 -1.11 0.00 0.00 175.55 174.91 1n8r s ARG 70 N 1.55 4.14 0.27 -0.62 0.52 -0.72 -0.66 118.95 123.43 1n8r s ARG 70 Ca 0.03 -0.20 -0.29 0.00 -0.52 0.00 0.00 55.73 54.75 1n8r s ARG 70 Cb -0.20 -3.48 -0.09 0.00 0.52 0.00 0.00 34.95 31.69 1n8r s ARG 70 CO 0.06 0.16 0.99 0.00 0.02 0.00 0.00 175.30 176.53 1n8r h GLY 72 N 3.88 0.00 0.00 0.00 0.00 -0.42 -2.14 103.07 104.39 1n8r h GLY 72 Ca -0.46 0.00 -0.15 0.00 0.00 0.00 0.00 47.33 46.72 1n8r h GLY 72 CO 0.67 0.00 -1.57 -2.21 0.00 0.00 0.00 176.54 173.43 1n8r n GLU 73 N -2.75 0.93 0.10 4.80 2.13 -1.26 -4.64 120.64 119.95 1n8r n GLU 73 Ca 0.01 0.04 0.05 0.00 0.66 0.00 0.00 57.16 57.93 1n8r n GLU 73 Cb 0.28 -1.20 -0.00 0.00 0.27 0.00 0.00 31.44 30.78 1n8r n GLU 73 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1n8r n GLY 75 N 1.26 0.78 3.66 0.00 0.00 -0.81 -5.00 105.19 105.09 1n8r n GLY 75 Ca -0.03 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.60 1n8r n GLY 75 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1n8r s LYS 76 N -0.15 4.20 0.44 1.61 1.02 -1.26 -4.63 119.74 120.97 1n8r s LYS 76 Ca 0.00 0.48 -0.04 0.00 0.02 0.00 0.00 55.97 56.43 1n8r s LYS 76 Cb 0.00 -3.57 -0.04 0.00 -0.52 0.00 0.00 37.83 33.70 1n8r s LYS 76 CO 0.00 -0.18 0.73 0.00 -0.92 0.00 0.00 175.35 174.98 1n8r s ALA 77 N 1.73 3.47 0.01 5.17 0.00 -1.26 -2.09 121.76 128.79 1n8r s ALA 77 Ca 0.26 -0.57 -0.07 0.00 0.00 0.00 0.00 51.96 51.58 1n8r s ALA 77 Cb -0.16 -2.49 -0.00 0.00 0.00 0.00 0.00 23.12 20.47 1n8r s ALA 77 CO 0.10 -0.24 0.12 -3.38 0.00 0.00 0.00 175.76 172.36 1n8r s HIS 78 N -2.61 0.09 0.10 0.00 -3.43 0.17 -4.96 115.29 104.65 1n8r s HIS 78 Ca 0.46 -0.25 0.01 0.00 -0.80 0.00 0.00 55.06 54.47 1n8r s HIS 78 Cb -0.10 -0.08 -0.04 0.00 -1.43 0.00 0.00 32.58 30.93 1n8r s HIS 78 CO 0.42 -0.31 0.25 -0.51 -2.00 0.00 0.00 174.74 172.59 1n8r s LEU 79 N -1.60 4.34 0.12 5.38 1.43 -1.26 -1.70 118.68 125.40 1n8r s LEU 79 Ca -0.12 0.25 0.02 0.00 -1.03 0.00 0.00 54.13 53.25 1n8r s LEU 79 Cb -0.06 -2.97 -0.04 0.00 0.03 0.00 0.00 46.19 43.15 1n8r s LEU 79 CO -0.00 0.11 -0.05 -0.13 0.23 0.00 0.00 176.35 176.51 1n8r s ARG 80 N -2.82 0.94 0.30 1.70 0.52 -1.26 -5.03 118.95 113.30 1n8r s ARG 80 Ca 0.35 -1.41 -0.29 0.00 -0.52 0.00 0.00 55.73 53.86 1n8r s ARG 80 Cb -0.12 -0.25 -0.12 0.00 0.52 0.00 0.00 34.95 34.97 1n8r s ARG 80 CO 0.28 -0.05 1.41 0.39 0.02 0.00 0.00 175.30 177.36 1n8r n GLU 81 N -0.12 2.28 -3.34 3.54 1.02 -1.26 -4.84 120.64 117.93 1n8r n GLU 81 Ca -0.10 0.81 -0.22 0.00 -0.02 0.00 0.00 57.16 57.62 1n8r n GLU 81 Cb 0.62 -2.47 -0.00 0.00 -0.02 0.00 0.00 31.44 29.56 1n8r n GLU 81 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 1n8r s GLY 82 N 0.07 1.46 0.02 0.62 0.00 -1.25 -4.96 107.32 103.28 1n8r s GLY 82 Ca 0.61 -1.14 0.01 0.00 0.00 0.00 0.00 44.72 44.21 1n8r s GLY 82 CO 0.56 -1.04 -0.05 0.66 0.00 0.00 0.00 173.10 173.22 1n8r s TRP 83 N -2.32 0.47 -0.20 1.90 -2.14 -1.26 -4.63 118.94 110.76 1n8r s TRP 83 Ca 0.43 -0.31 -0.33 0.00 2.66 0.00 0.00 56.10 58.56 1n8r s TRP 83 Cb -0.10 -0.29 -0.10 0.00 -3.10 0.00 0.00 33.47 29.89 1n8r s TRP 83 CO 0.35 -0.06 2.07 0.54 -2.66 0.00 0.00 176.95 177.18 1n8r n ARG 84 N 2.16 1.83 -3.64 3.25 1.74 -1.26 -0.61 116.66 120.13 1n8r n ARG 84 Ca -0.18 0.59 -0.27 0.00 -0.77 0.00 0.00 57.85 57.21 1n8r n ARG 84 Cb 0.56 -2.77 -0.17 0.00 -1.02 0.00 0.00 32.46 29.06 1n8r n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1n8r s ALA 85 N 6.24 0.64 0.29 7.54 0.00 -0.89 -4.95 121.76 130.63 1n8r s ALA 85 Ca 1.00 -0.53 0.04 0.00 0.00 0.00 0.00 51.96 52.46 1n8r s ALA 85 Cb -0.63 -1.13 0.74 0.00 0.00 0.00 0.00 23.12 22.10 1n8r s ALA 85 CO 0.46 -1.23 1.68 0.78 0.00 0.00 0.00 175.76 177.45 1n8r h GLY 86 N 8.36 1.51 -4.68 0.00 0.00 -1.93 -3.42 103.07 102.89 1n8r h GLY 86 Ca -0.16 -0.13 -0.14 0.00 0.00 0.00 0.00 47.33 46.90 1n8r h GLY 86 CO 0.32 -0.30 -0.49 -1.60 0.00 0.00 0.00 176.54 174.47 1n8r s ARG 87 N -5.89 0.50 -0.14 4.80 3.52 -1.26 -4.91 118.95 115.56 1n8r s ARG 87 Ca -0.12 -0.44 -0.03 0.00 -0.13 0.00 0.00 55.73 55.01 1n8r s ARG 87 Cb 0.26 0.20 0.05 0.00 -1.56 0.00 0.00 34.95 33.90 1n8r s ARG 87 CO 0.78 -0.12 0.06 -1.17 -0.81 0.00 0.00 175.30 174.04 1n8r s LEU 88 N -1.46 0.55 -0.15 -0.88 2.96 -1.26 0.12 118.68 118.56 1n8r s LEU 88 Ca -0.14 -0.48 0.01 0.00 -0.22 0.00 0.00 54.13 53.30 1n8r s LEU 88 Cb -0.07 -0.34 0.00 0.00 0.50 0.00 0.00 46.19 46.28 1n8r s LEU 88 CO 0.01 -0.30 -0.17 -1.61 -1.32 0.00 0.00 176.35 172.96 1n8r s GLU 89 N 2.05 3.15 0.37 1.98 2.02 0.57 -4.97 118.70 123.87 1n8r s GLU 89 Ca 0.02 -0.78 -0.24 0.00 0.02 0.00 0.00 54.97 53.99 1n8r s GLU 89 Cb -0.15 -2.58 -0.10 0.00 0.10 0.00 0.00 34.13 31.40 1n8r s GLU 89 CO -0.07 -0.02 0.96 -0.06 0.02 0.00 0.00 175.26 176.09 1n8r s PHE 90 N 0.87 3.49 -0.54 1.61 0.40 -1.25 -0.77 117.98 121.80 1n8r s PHE 90 Ca -0.05 1.70 -0.15 0.00 -0.60 0.00 0.00 56.93 57.84 1n8r s PHE 90 Cb -0.15 -2.93 0.13 0.00 0.51 0.00 0.00 43.02 40.58 1n8r s PHE 90 CO -0.02 -0.03 0.48 -0.65 0.70 0.00 0.00 175.22 175.70 1n8r s GLN 91 N -2.51 2.93 0.00 0.44 -0.21 0.27 -4.82 119.66 115.76 1n8r s GLN 91 Ca 0.55 -1.73 0.00 0.00 0.02 0.00 0.00 55.36 54.20 1n8r s GLN 91 Cb -0.16 -4.25 0.00 0.00 1.00 0.00 0.00 33.01 29.60 1n8r s GLN 91 CO 0.21 -1.31 0.00 0.39 -2.12 0.00 0.00 175.29 172.45