#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s72 s GLN 2 N 0.00 3.08 -0.24 3.17 -1.52 -1.26 -1.31 119.66 121.58 1s72 s GLN 2 Ca 0.00 -0.88 -0.16 0.00 -1.95 0.00 0.00 55.36 52.37 1s72 s GLN 2 Cb 0.00 -2.70 0.07 0.00 -0.22 0.00 0.00 33.01 30.16 1s72 s GLN 2 CO 0.00 0.45 0.62 1.41 -0.25 0.00 0.00 175.29 177.52 1s72 s MET 3 N -3.53 0.65 0.34 2.91 -2.45 -0.11 -4.88 119.30 112.23 1s72 s MET 3 Ca 0.33 1.04 -0.29 0.00 -1.25 0.00 0.00 55.69 55.52 1s72 s MET 3 Cb -0.09 0.17 -0.11 0.00 1.25 0.00 0.00 34.83 36.05 1s72 s MET 3 CO 0.26 -0.13 1.37 -1.25 1.05 0.00 0.00 175.02 176.31 1s72 s PRO 4 N 1.22 4.27 0.30 4.11 0.04 -1.26 -0.26 135.00 143.42 1s72 s PRO 4 Ca -0.07 2.33 0.03 0.00 0.04 0.00 0.00 61.00 63.33 1s72 s PRO 4 Cb -0.06 -3.04 0.47 0.00 0.04 0.00 0.00 34.50 31.92 1s72 s PRO 4 CO -0.13 -0.31 1.77 -0.09 0.04 0.00 0.00 177.00 178.29 1s72 h ARG 5 N 3.32 0.48 -4.70 4.56 9.65 -1.83 -3.44 114.38 122.43 1s72 h ARG 5 Ca -0.49 -0.16 -0.34 0.00 -1.10 0.00 0.00 59.98 57.89 1s72 h ARG 5 Cb 1.23 -0.04 -0.24 0.00 -1.39 0.00 0.00 29.97 29.52 1s72 h ARG 5 CO 0.65 0.65 -0.76 1.03 2.80 0.00 0.00 179.97 184.35 1s72 s ARG 6 N -4.63 0.61 -0.10 0.20 0.52 -1.26 -0.28 118.95 114.01 1s72 s ARG 6 Ca -0.07 -0.59 -0.30 0.00 -0.52 0.00 0.00 55.73 54.25 1s72 s ARG 6 Cb 0.14 -0.51 0.12 0.00 0.52 0.00 0.00 34.95 35.22 1s72 s ARG 6 CO 0.78 0.12 0.99 -0.59 0.02 0.00 0.00 175.30 176.63 1s72 s PHE 7 N -0.85 -0.31 0.19 -0.53 -0.12 -0.87 -4.97 117.98 110.51 1s72 s PHE 7 Ca -0.03 0.36 -0.30 0.00 -0.05 0.00 0.00 56.93 56.91 1s72 s PHE 7 Cb -0.07 0.50 -0.08 0.00 -0.63 0.00 0.00 43.02 42.74 1s72 s PHE 7 CO 0.00 -0.40 0.93 -0.80 -0.05 0.00 0.00 175.22 174.91 1s72 s ASN 8 N -1.84 7.57 0.07 1.98 0.01 -1.26 -0.67 114.94 120.80 1s72 s ASN 8 Ca 0.03 1.87 -0.27 0.00 -0.71 0.00 0.00 52.86 53.77 1s72 s ASN 8 Cb -0.01 -2.59 0.09 0.00 0.41 0.00 0.00 41.25 39.15 1s72 s ASN 8 CO -0.04 0.08 1.13 0.28 -1.51 0.00 0.00 177.10 177.04 1s72 s THR 9 N -0.76 0.00 0.23 1.60 -1.32 -0.86 -4.94 115.64 109.59 1s72 s THR 9 Ca 0.43 -0.44 -0.30 0.00 -1.21 0.00 0.00 61.69 60.16 1s72 s THR 9 Cb -0.25 -2.09 -0.10 0.00 -1.51 0.00 0.00 72.50 68.56 1s72 s THR 9 CO 0.31 0.00 1.42 -0.47 -2.21 0.00 0.00 174.62 173.67 1s72 s TYR 10 N -2.77 3.08 -0.30 9.09 5.04 -1.26 -1.57 117.35 128.65 1s72 s TYR 10 Ca 0.14 1.03 -0.05 0.00 -2.44 0.00 0.00 57.07 55.76 1s72 s TYR 10 Cb 0.01 -3.78 0.03 0.00 0.35 0.00 0.00 41.96 38.57 1s72 s TYR 10 CO -0.00 -2.55 0.04 0.00 -1.34 0.00 0.00 175.55 171.70 1s72 n PRO 12 N 4.77 0.16 -0.07 0.00 -0.04 -1.26 0.28 135.00 138.83 1s72 n PRO 12 Ca -0.14 0.55 -0.06 0.00 -0.04 0.00 0.00 63.50 63.81 1s72 n PRO 12 Cb 0.46 -1.92 -0.03 0.00 -0.04 0.00 0.00 33.50 31.98 1s72 n PRO 12 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1s72 h HIS 13 N 0.00 0.00 -0.17 0.54 3.86 -1.94 -3.36 115.15 114.07 1s72 h HIS 13 Ca 0.00 0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.19 1s72 h HIS 13 Cb 0.15 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.61 1s72 h HIS 13 CO 0.00 0.15 0.03 0.00 0.86 0.00 0.00 177.93 178.97 1s72 n ASN 15 N -4.42 -3.03 -3.56 0.00 2.85 0.14 -5.02 115.26 102.22 1s72 n ASN 15 Ca -0.00 -0.10 -0.10 0.00 -0.11 0.00 0.00 54.58 54.27 1s72 n ASN 15 Cb 0.15 -1.95 -0.04 0.00 1.24 0.00 0.00 39.78 39.18 1s72 n ASN 15 CO 0.00 0.00 0.00 -1.83 -2.11 0.00 0.00 177.26 173.32 1s72 s GLU 16 N -4.92 0.65 0.32 1.20 -1.05 -1.18 -4.96 118.70 108.76 1s72 s GLU 16 Ca 0.10 0.02 -0.29 0.00 -0.15 0.00 0.00 54.97 54.65 1s72 s GLU 16 Cb -0.04 0.31 -0.11 0.00 -0.44 0.00 0.00 34.13 33.84 1s72 s GLU 16 CO 0.12 -0.23 1.55 -1.01 0.95 0.00 0.00 175.26 176.64 1s72 s HIS 17 N -1.68 2.73 0.19 4.83 3.76 -1.26 -3.07 115.29 120.78 1s72 s HIS 17 Ca 0.00 0.92 -0.21 0.00 -0.15 0.00 0.00 55.06 55.63 1s72 s HIS 17 Cb -0.01 -4.03 0.05 0.00 1.11 0.00 0.00 32.58 29.70 1s72 s HIS 17 CO -0.01 -3.32 0.59 -0.65 -0.85 0.00 0.00 174.74 170.50 1s72 s GLN 18 N -0.99 1.41 0.09 1.40 -0.21 -0.61 -4.91 119.66 115.84 1s72 s GLN 18 Ca 0.60 -0.71 -0.31 0.00 0.02 0.00 0.00 55.36 54.96 1s72 s GLN 18 Cb -0.47 0.57 -0.08 0.00 1.00 0.00 0.00 33.01 34.03 1s72 s GLN 18 CO 0.52 -0.62 1.44 -2.00 -2.12 0.00 0.00 175.29 172.51 1s72 s GLU 19 N -3.82 4.29 0.26 2.91 2.12 -1.26 -2.03 118.70 121.16 1s72 s GLU 19 Ca 0.06 2.10 0.10 0.00 0.36 0.00 0.00 54.97 57.59 1s72 s GLU 19 Cb -0.02 -3.36 -0.04 0.00 0.26 0.00 0.00 34.13 30.97 1s72 s GLU 19 CO -0.06 -0.52 -0.04 -1.01 -0.54 0.00 0.00 175.26 173.09 1s72 s HIS 20 N 1.58 2.64 -0.09 5.30 3.76 0.15 0.14 115.29 128.77 1s72 s HIS 20 Ca 0.66 -0.24 0.04 0.00 -0.15 0.00 0.00 55.06 55.38 1s72 s HIS 20 Cb -0.37 -1.18 -0.00 0.00 1.11 0.00 0.00 32.58 32.14 1s72 s HIS 20 CO 0.30 0.62 -0.23 -2.00 -0.85 0.00 0.00 174.74 172.58 1s72 s GLU 21 N -3.55 2.94 -0.16 1.40 2.12 0.53 -2.06 118.70 119.92 1s72 s GLU 21 Ca 0.30 -0.87 -0.10 0.00 0.36 0.00 0.00 54.97 54.66 1s72 s GLU 21 Cb -0.06 -2.29 -0.05 0.00 0.26 0.00 0.00 34.13 31.99 1s72 s GLU 21 CO 0.19 0.24 0.17 0.08 -0.54 0.00 0.00 175.26 175.40 1s72 s VAL 22 N 0.20 5.40 0.00 3.70 1.01 0.61 -0.73 120.40 130.60 1s72 s VAL 22 Ca -0.14 0.29 -0.02 0.00 0.00 0.00 0.00 61.98 62.11 1s72 s VAL 22 Cb -0.17 -3.49 -0.01 0.00 0.00 0.00 0.00 36.38 32.71 1s72 s VAL 22 CO 0.07 0.48 0.02 -0.70 0.00 0.00 0.00 175.10 174.98 1s72 s GLU 23 N -0.04 0.24 0.08 2.72 2.12 -0.60 -4.89 118.70 118.32 1s72 s GLU 23 Ca 0.12 -0.32 -0.30 0.00 0.36 0.00 0.00 54.97 54.83 1s72 s GLU 23 Cb -0.12 0.09 -0.05 0.00 0.26 0.00 0.00 34.13 34.31 1s72 s GLU 23 CO 0.01 -0.04 1.06 0.15 -0.54 0.00 0.00 175.26 175.90 1s72 s LYS 24 N -0.89 4.56 -0.12 4.30 1.02 -1.26 -0.24 119.74 127.10 1s72 s LYS 24 Ca -0.10 1.59 -0.29 0.00 0.02 0.00 0.00 55.97 57.19 1s72 s LYS 24 Cb -0.06 -3.37 -0.06 0.00 -0.52 0.00 0.00 37.83 33.82 1s72 s LYS 24 CO -0.00 -0.03 2.03 0.08 -0.92 0.00 0.00 175.35 176.51 1s72 s VAL 25 N 0.56 3.12 0.06 3.17 1.01 -0.78 -4.88 120.40 122.66 1s72 s VAL 25 Ca 0.52 0.13 -0.27 0.00 0.00 0.00 0.00 61.98 62.37 1s72 s VAL 25 Cb -0.26 -3.13 -0.05 0.00 0.00 0.00 0.00 36.38 32.95 1s72 s VAL 25 CO 0.30 -0.05 0.84 -0.13 0.00 0.00 0.00 175.10 176.06 1s72 s ARG 26 N 5.39 4.56 0.36 2.72 0.52 -1.26 -5.01 118.95 126.23 1s72 s ARG 26 Ca 0.91 1.21 -0.28 0.00 -0.52 0.00 0.00 55.73 57.05 1s72 s ARG 26 Cb -0.35 -3.38 -0.11 0.00 0.52 0.00 0.00 34.95 31.63 1s72 s ARG 26 CO 0.37 0.22 1.47 -1.12 0.02 0.00 0.00 175.30 176.26 1s72 s SER 27 N 0.10 6.41 0.29 0.23 0.01 -1.26 -5.00 113.70 114.49 1s72 s SER 27 Ca 0.42 2.98 -0.12 0.00 1.31 0.00 0.00 55.95 60.54 1s72 s SER 27 Cb -0.21 -2.66 -0.08 0.00 0.21 0.00 0.00 66.02 63.28 1s72 s SER 27 CO 0.25 -0.83 0.66 -0.83 0.41 0.00 0.00 173.24 172.91 1s72 s GLY 28 N -0.10 2.27 0.25 3.44 0.00 -1.26 -5.05 107.32 106.87 1s72 s GLY 28 Ca 0.54 -0.11 -0.28 0.00 0.00 0.00 0.00 44.72 44.87 1s72 s GLY 28 CO 0.59 0.07 0.91 -1.60 0.00 0.00 0.00 173.10 173.07 1s72 s ARG 29 N -3.00 4.73 0.42 2.90 3.52 -1.26 -5.04 118.95 121.22 1s72 s ARG 29 Ca 0.51 1.38 -0.21 0.00 -0.13 0.00 0.00 55.73 57.28 1s72 s ARG 29 Cb -0.11 -3.16 -0.11 0.00 -1.56 0.00 0.00 34.95 30.02 1s72 s ARG 29 CO 0.20 0.47 0.94 -0.65 -0.81 0.00 0.00 175.30 175.46 1s72 s GLN 30 N -1.39 4.23 0.03 5.12 -0.21 -1.26 -4.98 119.66 121.20 1s72 s GLN 30 Ca 0.42 1.11 0.20 0.00 0.02 0.00 0.00 55.36 57.11 1s72 s GLN 30 Cb -0.24 -2.20 -0.18 0.00 1.00 0.00 0.00 33.01 31.39 1s72 s GLN 30 CO 0.29 -0.02 0.66 0.25 -2.12 0.00 0.00 175.29 174.36 1s72 n THR 31 N -0.60 0.76 -1.10 -0.19 -2.24 -1.26 -4.98 114.28 104.66 1s72 n THR 31 Ca 0.07 -0.63 -0.04 0.00 -2.27 0.00 0.00 64.05 61.18 1s72 n THR 31 Cb 0.54 -0.40 -0.02 0.00 -2.10 0.00 0.00 70.33 68.35 1s72 n THR 31 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1s72 n GLY 32 N 1.36 0.66 0.02 3.38 0.00 -1.26 -4.90 105.19 104.45 1s72 n GLY 32 Ca -0.09 -0.84 0.02 0.00 0.00 0.00 0.00 46.02 45.11 1s72 n GLY 32 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1s72 n MET 33 N -2.85 2.50 -1.57 1.61 2.81 -1.26 -4.81 117.12 113.55 1s72 n MET 33 Ca -0.04 -1.71 -0.30 0.00 -1.81 0.00 0.00 57.70 53.84 1s72 n MET 33 Cb 0.12 -1.09 0.08 0.00 -0.71 0.00 0.00 33.22 31.62 1s72 n MET 33 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 1s72 s LYS 34 N -1.39 2.23 0.21 0.03 3.01 -1.26 -4.88 119.74 117.69 1s72 s LYS 34 Ca 0.07 0.67 -0.09 0.00 -1.01 0.00 0.00 55.97 55.61 1s72 s LYS 34 Cb 0.06 -1.93 0.25 0.00 -1.01 0.00 0.00 37.83 35.20 1s72 s LYS 34 CO 0.01 -1.53 1.81 2.35 0.51 0.00 0.00 175.35 178.50 1s72 h TRP 35 N -1.02 0.70 -0.44 3.18 7.01 -2.00 -1.34 115.95 122.04 1s72 h TRP 35 Ca -0.46 0.03 0.01 0.00 2.11 0.00 0.00 58.89 60.57 1s72 h TRP 35 Cb 1.26 -0.21 -0.02 0.00 -2.10 0.00 0.00 29.16 28.09 1s72 h TRP 35 CO 0.48 0.33 0.29 0.97 -2.79 0.00 0.00 178.44 177.73 1s72 h ILE 36 N 0.70 1.10 -0.60 2.65 6.09 -1.99 -0.05 117.51 125.41 1s72 h ILE 36 Ca 0.31 -0.20 -0.09 0.00 -1.37 0.00 0.00 64.86 63.51 1s72 h ILE 36 Cb 0.20 0.47 -0.02 0.00 0.47 0.00 0.00 36.82 37.93 1s72 h ILE 36 CO -0.19 0.11 0.04 0.44 -3.07 0.00 0.00 178.15 175.48 1s72 h ASP 37 N 0.58 0.99 0.46 2.19 3.32 -1.59 -1.46 116.42 120.90 1s72 h ASP 37 Ca 0.16 -0.26 -0.15 0.00 0.02 0.00 0.00 57.03 56.81 1s72 h ASP 37 Cb -0.04 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.23 1s72 h ASP 37 CO -0.04 1.02 -0.64 0.03 -1.72 0.00 0.00 179.24 177.89 1s72 h ARG 38 N 0.94 0.17 -0.10 3.56 3.08 -0.92 -2.87 114.38 118.25 1s72 h ARG 38 Ca 0.18 -0.13 -0.14 0.00 0.07 0.00 0.00 59.98 59.96 1s72 h ARG 38 Cb 0.49 0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.55 1s72 h ARG 38 CO 0.02 0.76 -0.56 0.37 -1.07 0.00 0.00 179.97 179.49 1s72 h GLN 39 N 0.12 0.30 0.02 0.04 4.15 -0.74 -0.59 115.11 118.42 1s72 h GLN 39 Ca -0.01 -0.19 -0.00 0.00 0.77 0.00 0.00 58.65 59.22 1s72 h GLN 39 Cb 1.16 0.02 0.00 0.00 0.21 0.00 0.00 27.48 28.87 1s72 h GLN 39 CO 0.10 0.78 -0.01 -0.09 -1.93 0.00 0.00 178.83 177.67 1s72 h ARG 40 N 0.23 -0.03 -0.05 1.69 2.43 -1.15 0.18 114.38 117.68 1s72 h ARG 40 Ca 0.00 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1s72 h ARG 40 Cb 1.05 0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 30.60 1s72 h ARG 40 CO 0.09 0.16 0.03 0.93 -1.51 0.00 0.00 179.97 179.67 1s72 h GLU 41 N -0.21 0.07 0.23 0.20 5.08 -1.44 -2.38 114.58 116.13 1s72 h GLU 41 Ca -0.00 -0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1s72 h GLU 41 Cb 0.20 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 1s72 h GLU 41 CO 0.00 0.15 -0.18 -0.09 -1.00 0.00 0.00 179.01 177.90 1s72 h ARG 42 N -0.02 -0.40 -0.00 2.33 2.43 -1.05 -3.24 114.38 114.43 1s72 h ARG 42 Ca 0.02 0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.22 1s72 h ARG 42 Cb 0.10 0.09 0.00 0.00 -0.42 0.00 0.00 29.97 29.74 1s72 h ARG 42 CO -0.00 -0.27 -0.00 0.09 -1.51 0.00 0.00 179.97 178.28 1s72 n ASN 43 N -5.30 0.00 -4.68 -3.80 4.13 0.04 -4.82 115.26 100.83 1s72 n ASN 43 Ca -0.09 0.43 -0.41 0.00 1.68 0.00 0.00 54.58 56.19 1s72 n ASN 43 Cb 0.21 -0.47 -0.04 0.00 -1.54 0.00 0.00 39.78 37.94 1s72 n ASN 43 CO 0.00 0.00 0.00 -0.44 0.28 0.00 0.00 177.26 177.10 1s72 s SER 44 N -2.95 7.02 0.00 6.41 0.01 -0.90 -4.95 113.70 118.34 1s72 s SER 44 Ca 0.16 1.25 0.00 0.00 1.31 0.00 0.00 55.95 58.66 1s72 s SER 44 Cb 0.19 -2.47 0.00 0.00 0.21 0.00 0.00 66.02 63.96 1s72 s SER 44 CO 0.52 -0.34 0.00 0.61 0.41 0.00 0.00 173.24 174.44 1s72 n GLY 45 N 3.32 4.99 3.75 3.44 0.00 -1.26 -4.99 105.19 114.43 1s72 n GLY 45 Ca 0.04 -0.62 -0.41 0.00 0.00 0.00 0.00 46.02 45.03 1s72 n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1s72 s ILE 46 N 1.41 3.83 0.00 -0.61 1.01 -1.26 -4.82 121.20 120.76 1s72 s ILE 46 Ca 0.00 1.71 0.00 0.00 0.00 0.00 0.00 60.65 62.36 1s72 s ILE 46 Cb 0.00 -4.09 0.00 0.00 0.01 0.00 0.00 42.46 38.38 1s72 s ILE 46 CO 0.00 0.35 0.00 0.61 0.00 0.00 0.00 174.94 175.90 1s72 n GLY 47 N 1.68 -1.84 3.77 6.18 0.00 -1.26 -4.89 105.19 108.83 1s72 n GLY 47 Ca 0.01 -1.47 -0.40 0.00 0.00 0.00 0.00 46.02 44.15 1s72 n GLY 47 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1s72 s ASN 48 N -4.00 6.08 -0.44 1.61 2.47 -1.26 -4.94 114.94 114.47 1s72 s ASN 48 Ca 0.00 2.94 0.04 0.00 0.42 0.00 0.00 52.86 56.26 1s72 s ASN 48 Cb 0.00 -2.66 0.64 0.00 -1.45 0.00 0.00 41.25 37.79 1s72 s ASN 48 CO 0.00 -1.04 1.87 0.47 -3.72 0.00 0.00 177.10 174.69 1s72 n ASP 49 N 0.07 3.76 0.00 -4.21 8.00 -1.26 -4.83 116.55 118.08 1s72 n ASP 49 Ca 0.03 -3.64 0.00 0.00 0.71 0.00 0.00 54.79 51.90 1s72 n ASP 49 Cb 0.41 -0.82 0.00 0.00 -0.02 0.00 0.00 41.12 40.69 1s72 n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1s72 n GLY 50 N -1.14 3.17 0.40 0.44 0.00 -1.26 -1.58 105.19 105.22 1s72 n GLY 50 Ca 0.57 -0.11 0.21 0.00 0.00 0.00 0.00 46.02 46.69 1s72 n GLY 50 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1s72 h LYS 51 N 0.00 0.09 0.00 1.61 2.10 -2.00 -0.07 116.57 118.30 1s72 h LYS 51 Ca 0.00 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.64 1s72 h LYS 51 Cb 0.00 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 31.31 1s72 h LYS 51 CO 0.00 0.06 0.00 1.19 -2.00 0.00 0.00 179.45 178.70 1s72 n PHE 52 N -4.38 0.00 0.41 0.07 3.01 -0.61 -2.54 117.46 113.41 1s72 n PHE 52 Ca 0.13 0.00 0.11 0.00 1.01 0.00 0.00 57.45 58.69 1s72 n PHE 52 Cb 0.66 0.00 0.17 0.00 -0.01 0.00 0.00 39.48 40.30 1s72 n PHE 52 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1s72 n SER 53 N -0.90 3.18 -4.87 4.37 7.64 -0.04 -4.89 113.62 118.10 1s72 n SER 53 Ca 0.17 -1.93 -0.30 0.00 1.01 0.00 0.00 58.87 57.81 1s72 n SER 53 Cb 0.08 -0.17 -0.01 0.00 -1.01 0.00 0.00 64.21 63.09 1s72 n SER 53 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 1s72 s LYS 54 N -1.48 3.69 0.06 1.43 1.02 -1.05 -5.01 119.74 118.39 1s72 s LYS 54 Ca 0.33 0.60 0.05 0.00 0.02 0.00 0.00 55.97 56.96 1s72 s LYS 54 Cb 0.20 -2.22 -0.03 0.00 -0.52 0.00 0.00 37.83 35.26 1s72 s LYS 54 CO 0.28 -0.32 -0.14 0.14 -0.92 0.00 0.00 175.35 174.39 1s72 s VAL 55 N -2.81 1.11 0.00 3.17 -7.23 -1.26 -5.08 120.40 108.30 1s72 s VAL 55 Ca 0.53 -1.18 0.00 0.00 -1.81 0.00 0.00 61.98 59.52 1s72 s VAL 55 Cb -0.10 -1.05 0.00 0.00 0.56 0.00 0.00 36.38 35.79 1s72 s VAL 55 CO 0.43 -0.13 0.00 -2.65 -0.31 0.00 0.00 175.10 172.44 1s72 n PRO 56 N 1.53 0.00 0.00 4.82 -0.02 -1.26 -4.93 135.00 135.14 1s72 n PRO 56 Ca -0.20 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.28 1s72 n PRO 56 Cb 0.54 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.02 1s72 n PRO 56 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1s72 n GLY 57 N 0.00 -1.84 0.00 -1.23 0.00 -1.26 -5.01 105.19 95.85 1s72 n GLY 57 Ca 0.00 0.39 0.00 0.00 0.00 0.00 0.00 46.02 46.41 1s72 n GLY 57 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1s72 n GLY 58 N -0.69 -0.56 2.89 -0.02 0.00 -1.26 -5.16 105.19 100.40 1s72 n GLY 58 Ca 0.00 -0.76 -0.13 0.00 0.00 0.00 0.00 46.02 45.13 1s72 n GLY 58 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1s72 s ASP 59 N -4.00 0.17 0.36 1.61 1.01 -1.26 -5.14 116.67 109.42 1s72 s ASP 59 Ca 0.00 -0.03 -0.18 0.00 0.71 0.00 0.00 52.55 53.05 1s72 s ASP 59 Cb 0.00 -0.02 -0.10 0.00 1.01 0.00 0.00 42.92 43.82 1s72 s ASP 59 CO 0.00 0.01 0.83 -0.75 0.21 0.00 0.00 175.17 175.47 1s72 s LYS 60 N -0.05 4.13 0.42 8.23 2.47 -1.26 -4.97 119.74 128.71 1s72 s LYS 60 Ca 0.00 0.89 0.15 0.00 -1.56 0.00 0.00 55.97 55.45 1s72 s LYS 60 Cb -0.01 -2.37 1.02 0.00 -1.46 0.00 0.00 37.83 35.02 1s72 s LYS 60 CO -0.00 0.10 1.91 -1.00 0.16 0.00 0.00 175.35 176.52 1s72 h PRO 61 N 2.21 0.44 -3.59 4.03 0.13 -2.06 -3.41 132.00 129.74 1s72 h PRO 61 Ca -0.48 -0.03 -0.23 0.00 -0.87 0.00 0.00 66.00 64.39 1s72 h PRO 61 Cb 1.18 -0.10 -0.29 0.00 0.13 0.00 0.00 31.00 31.92 1s72 h PRO 61 CO 0.64 0.29 -0.68 0.99 -0.23 0.00 0.00 178.00 179.01 1s72 s THR 62 N -5.44 -0.01 0.31 1.56 2.01 -1.26 -5.03 115.64 107.77 1s72 s THR 62 Ca -0.08 0.05 0.02 0.00 0.31 0.00 0.00 61.69 61.99 1s72 s THR 62 Cb 0.21 -0.08 -0.03 0.00 0.01 0.00 0.00 72.50 72.61 1s72 s THR 62 CO 0.77 0.02 0.48 -0.54 -0.69 0.00 0.00 174.62 174.66 1s72 s LYS 63 N 0.26 3.46 0.52 4.92 -0.14 -1.26 -4.89 119.74 122.61 1s72 s LYS 63 Ca -0.02 -0.51 -0.08 0.00 -1.36 0.00 0.00 55.97 54.00 1s72 s LYS 63 Cb -0.03 -2.75 -0.04 0.00 -1.68 0.00 0.00 37.83 33.33 1s72 s LYS 63 CO -0.01 0.25 0.88 0.15 -0.76 0.00 0.00 175.35 175.86 1s72 s LYS 64 N -4.19 3.62 0.20 1.68 1.02 -1.26 -2.49 119.74 118.32 1s72 s LYS 64 Ca 0.38 0.46 -0.32 0.00 0.02 0.00 0.00 55.97 56.52 1s72 s LYS 64 Cb -0.09 -2.26 -0.11 0.00 -0.52 0.00 0.00 37.83 34.84 1s72 s LYS 64 CO 0.33 -0.31 1.66 0.99 -0.92 0.00 0.00 175.35 177.11 1s72 s THR 65 N -2.83 2.21 -0.56 2.17 2.01 0.44 -4.81 115.64 114.27 1s72 s THR 65 Ca 0.51 0.15 0.04 0.00 0.31 0.00 0.00 61.69 62.71 1s72 s THR 65 Cb -0.11 -3.10 0.15 0.00 0.01 0.00 0.00 72.50 69.45 1s72 s THR 65 CO 0.45 0.01 0.33 -0.62 -0.69 0.00 0.00 174.62 174.11 1s72 s ASP 66 N 1.09 4.23 0.27 3.53 2.15 -1.26 -4.04 116.67 122.65 1s72 s ASP 66 Ca 0.72 -3.22 0.09 0.00 0.43 0.00 0.00 52.55 50.57 1s72 s ASP 66 Cb -0.48 -1.48 -0.05 0.00 -0.30 0.00 0.00 42.92 40.61 1s72 s ASP 66 CO 0.33 -0.19 -0.14 -0.76 -0.17 0.00 0.00 175.17 174.25 1s72 s LEU 67 N -0.54 2.59 -0.09 -1.34 1.43 -1.26 -1.86 118.68 117.60 1s72 s LEU 67 Ca 0.20 -1.09 0.04 0.00 -1.03 0.00 0.00 54.13 52.26 1s72 s LEU 67 Cb -0.17 -0.89 -0.00 0.00 0.03 0.00 0.00 46.19 45.15 1s72 s LEU 67 CO -0.06 -0.13 -0.24 -0.54 0.23 0.00 0.00 176.35 175.61 1s72 s LYS 68 N -3.60 2.95 -0.31 1.70 1.02 0.66 -4.50 119.74 117.66 1s72 s LYS 68 Ca 0.28 -0.88 -0.05 0.00 0.02 0.00 0.00 55.97 55.35 1s72 s LYS 68 Cb -0.01 -2.29 0.04 0.00 -0.52 0.00 0.00 37.83 35.05 1s72 s LYS 68 CO 0.13 0.23 0.06 0.71 -0.92 0.00 0.00 175.35 175.55 1s72 s TYR 69 N 0.22 3.23 -0.25 3.18 1.51 -0.89 -1.56 117.35 122.78 1s72 s TYR 69 Ca -0.15 -1.50 -0.09 0.00 -1.01 0.00 0.00 57.07 54.31 1s72 s TYR 69 Cb -0.17 -2.21 -0.04 0.00 -0.11 0.00 0.00 41.96 39.43 1s72 s TYR 69 CO 0.08 -0.73 0.13 1.03 -1.11 0.00 0.00 175.55 174.94 1s72 s ARG 70 N 1.37 3.85 0.20 -0.62 0.52 0.10 -0.81 118.95 123.55 1s72 s ARG 70 Ca -0.02 -0.38 -0.31 0.00 -0.52 0.00 0.00 55.73 54.50 1s72 s ARG 70 Cb -0.19 -3.47 -0.10 0.00 0.52 0.00 0.00 34.95 31.70 1s72 s ARG 70 CO 0.01 -0.11 1.54 0.00 0.02 0.00 0.00 175.30 176.76 1s72 n GLY 72 N 3.21 -1.20 0.02 0.00 0.00 0.12 -2.09 105.19 105.25 1s72 n GLY 72 Ca 0.12 -0.09 -0.02 0.00 0.00 0.00 0.00 46.02 46.02 1s72 n GLY 72 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1s72 n GLU 73 N -1.41 2.79 0.00 1.61 2.13 -1.26 -4.69 120.64 119.81 1s72 n GLU 73 Ca 0.08 0.00 0.09 0.00 0.66 0.00 0.00 57.16 57.99 1s72 n GLU 73 Cb 0.24 -1.08 -0.03 0.00 0.27 0.00 0.00 31.44 30.84 1s72 n GLU 73 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1s72 n GLY 75 N 1.30 0.36 3.77 0.00 0.00 -0.89 -4.99 105.19 104.74 1s72 n GLY 75 Ca 0.07 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.70 1s72 n GLY 75 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1s72 s LYS 76 N -0.71 4.26 0.38 1.61 1.02 -1.26 -4.69 119.74 120.35 1s72 s LYS 76 Ca 0.00 0.63 0.04 0.00 0.02 0.00 0.00 55.97 56.66 1s72 s LYS 76 Cb 0.00 -3.34 -0.01 0.00 -0.52 0.00 0.00 37.83 33.97 1s72 s LYS 76 CO 0.00 0.39 0.55 0.00 -0.92 0.00 0.00 175.35 175.37 1s72 s ALA 77 N -0.21 4.03 0.09 5.17 0.00 -1.26 -1.90 121.76 127.68 1s72 s ALA 77 Ca 0.29 -1.29 -0.04 0.00 0.00 0.00 0.00 51.96 50.92 1s72 s ALA 77 Cb -0.17 -1.87 -0.03 0.00 0.00 0.00 0.00 23.12 21.05 1s72 s ALA 77 CO 0.15 -0.17 0.09 -3.38 0.00 0.00 0.00 175.76 172.46 1s72 s HIS 78 N -2.32 0.47 0.17 0.00 -3.43 0.01 -4.96 115.29 105.22 1s72 s HIS 78 Ca 0.46 -0.93 0.07 0.00 -0.80 0.00 0.00 55.06 53.86 1s72 s HIS 78 Cb -0.10 -0.27 -0.04 0.00 -1.43 0.00 0.00 32.58 30.74 1s72 s HIS 78 CO 0.34 -0.50 0.02 -0.51 -2.00 0.00 0.00 174.74 172.09 1s72 s LEU 79 N -2.94 3.39 0.22 5.38 1.43 -1.26 -2.10 118.68 122.80 1s72 s LEU 79 Ca 0.11 -0.35 0.02 0.00 -1.03 0.00 0.00 54.13 52.89 1s72 s LEU 79 Cb 0.06 -2.04 -0.05 0.00 0.03 0.00 0.00 46.19 44.19 1s72 s LEU 79 CO -0.07 0.09 0.02 -0.13 0.23 0.00 0.00 176.35 176.50 1s72 s ARG 80 N -2.93 1.27 0.57 1.70 0.52 -1.26 -5.04 118.95 113.77 1s72 s ARG 80 Ca 0.28 -1.64 -0.21 0.00 -0.52 0.00 0.00 55.73 53.64 1s72 s ARG 80 Cb -0.09 -0.41 -0.04 0.00 0.52 0.00 0.00 34.95 34.93 1s72 s ARG 80 CO 0.19 -0.15 1.31 -1.21 0.02 0.00 0.00 175.30 175.46 1s72 s GLU 81 N -3.92 3.04 0.43 3.54 2.02 -1.26 -4.87 118.70 117.69 1s72 s GLU 81 Ca 0.29 2.11 0.08 0.00 0.02 0.00 0.00 54.97 57.46 1s72 s GLU 81 Cb 0.06 -2.14 0.00 0.00 0.10 0.00 0.00 34.13 32.16 1s72 s GLU 81 CO 0.08 -1.23 0.49 0.20 0.02 0.00 0.00 175.26 174.82 1s72 s GLY 82 N -1.16 2.04 0.03 -1.39 0.00 -1.26 -4.97 107.32 100.61 1s72 s GLY 82 Ca 0.74 -1.79 0.01 0.00 0.00 0.00 0.00 44.72 43.68 1s72 s GLY 82 CO 0.43 -1.62 -0.05 0.66 0.00 0.00 0.00 173.10 172.52 1s72 s TRP 83 N -2.45 0.47 0.21 1.90 -2.14 -1.26 -4.70 118.94 110.97 1s72 s TRP 83 Ca 0.51 -0.52 -0.32 0.00 2.66 0.00 0.00 56.10 58.44 1s72 s TRP 83 Cb -0.06 -0.30 -0.12 0.00 -3.10 0.00 0.00 33.47 29.89 1s72 s TRP 83 CO 0.30 -0.14 1.73 0.54 -2.66 0.00 0.00 176.95 176.73 1s72 n ARG 84 N 1.52 2.80 -3.58 3.25 1.74 -1.26 -0.42 116.66 120.70 1s72 n ARG 84 Ca -0.23 1.01 -0.08 0.00 -0.77 0.00 0.00 57.85 57.78 1s72 n ARG 84 Cb 0.55 -2.86 -0.09 0.00 -1.02 0.00 0.00 32.46 29.04 1s72 n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1s72 s ALA 85 N 1.25 -1.21 0.37 7.54 0.00 -1.04 -4.90 121.76 123.77 1s72 s ALA 85 Ca 0.75 1.43 0.07 0.00 0.00 0.00 0.00 51.96 54.21 1s72 s ALA 85 Cb -0.50 -1.43 0.77 0.00 0.00 0.00 0.00 23.12 21.96 1s72 s ALA 85 CO 0.32 -0.88 1.96 0.78 0.00 0.00 0.00 175.76 177.95 1s72 h GLY 86 N 8.16 0.92 -4.67 0.00 0.00 -1.94 -3.41 103.07 102.14 1s72 h GLY 86 Ca -0.17 -0.29 -0.11 0.00 0.00 0.00 0.00 47.33 46.77 1s72 h GLY 86 CO 0.15 0.21 -0.16 -1.60 0.00 0.00 0.00 176.54 175.14 1s72 s ARG 87 N -5.64 0.69 -0.14 4.80 3.52 -1.26 -4.95 118.95 115.96 1s72 s ARG 87 Ca -0.09 0.18 -0.02 0.00 -0.13 0.00 0.00 55.73 55.67 1s72 s ARG 87 Cb 0.19 0.32 0.04 0.00 -1.56 0.00 0.00 34.95 33.94 1s72 s ARG 87 CO 0.77 -0.17 -0.00 -1.17 -0.81 0.00 0.00 175.30 173.92 1s72 s LEU 88 N -0.75 1.11 -0.07 -0.88 2.96 -1.26 0.12 118.68 119.91 1s72 s LEU 88 Ca -0.08 -0.52 0.05 0.00 -0.22 0.00 0.00 54.13 53.36 1s72 s LEU 88 Cb -0.04 -0.64 -0.01 0.00 0.50 0.00 0.00 46.19 46.00 1s72 s LEU 88 CO 0.04 -0.23 -0.24 -1.61 -1.32 0.00 0.00 176.35 172.99 1s72 s GLU 89 N 1.83 2.68 0.26 1.98 2.02 -0.42 -4.97 118.70 122.07 1s72 s GLU 89 Ca 0.02 -0.88 -0.13 0.00 0.02 0.00 0.00 54.97 53.99 1s72 s GLU 89 Cb -0.15 -2.22 -0.08 0.00 0.10 0.00 0.00 34.13 31.78 1s72 s GLU 89 CO -0.07 0.35 0.65 -0.06 0.02 0.00 0.00 175.26 176.15 1s72 s PHE 90 N -0.08 3.44 -0.46 1.61 0.40 -1.26 -0.94 117.98 120.70 1s72 s PHE 90 Ca -0.06 1.09 -0.14 0.00 -0.60 0.00 0.00 56.93 57.22 1s72 s PHE 90 Cb -0.14 -2.43 0.07 0.00 0.51 0.00 0.00 43.02 41.03 1s72 s PHE 90 CO 0.05 0.22 0.36 -0.65 0.70 0.00 0.00 175.22 175.90 1s72 s GLN 91 N -2.71 2.93 0.00 0.44 -0.21 0.64 -4.84 119.66 115.90 1s72 s GLN 91 Ca 0.49 -1.33 0.00 0.00 0.02 0.00 0.00 55.36 54.54 1s72 s GLN 91 Cb -0.12 -4.06 0.00 0.00 1.00 0.00 0.00 33.01 29.83 1s72 s GLN 91 CO 0.19 -0.99 0.00 0.39 -2.12 0.00 0.00 175.29 172.77