#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3g6e s GLN 2 N 0.00 3.81 -0.03 3.17 -1.52 -1.26 -1.61 119.66 122.21 3g6e s GLN 2 Ca 0.00 0.25 0.02 0.00 -1.95 0.00 0.00 55.36 53.68 3g6e s GLN 2 Cb 0.00 -3.22 0.01 0.00 -0.22 0.00 0.00 33.01 29.58 3g6e s GLN 2 CO 0.00 0.69 -0.06 1.41 -0.25 0.00 0.00 175.29 177.08 3g6e s MET 3 N -0.98 0.78 0.05 2.91 -2.45 -0.13 -4.95 119.30 114.53 3g6e s MET 3 Ca 0.21 -0.17 -0.30 0.00 -1.25 0.00 0.00 55.69 54.18 3g6e s MET 3 Cb -0.15 -0.77 -0.05 0.00 1.25 0.00 0.00 34.83 35.11 3g6e s MET 3 CO 0.10 0.01 1.17 -1.25 1.05 0.00 0.00 175.02 176.10 3g6e s PRO 4 N 0.53 4.45 0.19 4.11 0.04 -1.26 -0.49 135.00 142.57 3g6e s PRO 4 Ca -0.07 1.71 -0.12 0.00 0.04 0.00 0.00 61.00 62.56 3g6e s PRO 4 Cb -0.11 -3.37 0.13 0.00 0.04 0.00 0.00 34.50 31.19 3g6e s PRO 4 CO 0.00 -0.23 1.85 -0.09 0.04 0.00 0.00 177.00 178.57 3g6e h ARG 5 N 6.83 0.82 -5.20 4.56 9.65 -1.81 -3.43 114.38 125.80 3g6e h ARG 5 Ca -0.41 -0.05 -0.57 0.00 -1.10 0.00 0.00 59.98 57.85 3g6e h ARG 5 Cb 1.21 -0.19 -0.32 0.00 -1.39 0.00 0.00 29.97 29.29 3g6e h ARG 5 CO 0.81 0.54 -0.84 1.03 2.80 0.00 0.00 179.97 184.31 3g6e s ARG 6 N -6.14 1.89 0.04 0.20 0.52 -1.26 -0.59 118.95 113.61 3g6e s ARG 6 Ca -0.13 -0.61 -0.27 0.00 -0.52 0.00 0.00 55.73 54.20 3g6e s ARG 6 Cb 0.14 -1.60 0.08 0.00 0.52 0.00 0.00 34.95 34.09 3g6e s ARG 6 CO 0.76 0.21 0.68 -0.59 0.02 0.00 0.00 175.30 176.38 3g6e s PHE 7 N 0.15 -0.56 -0.13 -0.53 -0.12 -0.72 -4.99 117.98 111.08 3g6e s PHE 7 Ca -0.07 0.65 -0.28 0.00 -0.05 0.00 0.00 56.93 57.18 3g6e s PHE 7 Cb -0.13 0.49 -0.01 0.00 -0.63 0.00 0.00 43.02 42.74 3g6e s PHE 7 CO 0.03 -0.70 0.96 -0.80 -0.05 0.00 0.00 175.22 174.66 3g6e s ASN 8 N -2.01 7.15 0.30 1.98 0.01 -1.26 -0.48 114.94 120.63 3g6e s ASN 8 Ca -0.04 1.41 -0.17 0.00 -0.71 0.00 0.00 52.86 53.36 3g6e s ASN 8 Cb -0.01 -2.52 0.02 0.00 0.41 0.00 0.00 41.25 39.15 3g6e s ASN 8 CO -0.03 -0.45 0.67 0.28 -1.51 0.00 0.00 177.10 176.06 3g6e s THR 9 N 2.14 0.00 0.33 1.60 -1.32 -0.65 -4.95 115.64 112.80 3g6e s THR 9 Ca 0.45 -1.12 -0.28 0.00 -1.21 0.00 0.00 61.69 59.53 3g6e s THR 9 Cb -0.17 -2.27 -0.10 0.00 -1.51 0.00 0.00 72.50 68.44 3g6e s THR 9 CO 0.15 0.00 1.25 -0.47 -2.21 0.00 0.00 174.62 173.34 3g6e s TYR 10 N -3.54 3.14 -0.24 9.09 5.04 -1.26 -1.69 117.35 127.89 3g6e s TYR 10 Ca 0.16 1.49 -0.01 0.00 -2.44 0.00 0.00 57.07 56.26 3g6e s TYR 10 Cb -0.04 -3.57 0.03 0.00 0.35 0.00 0.00 41.96 38.72 3g6e s TYR 10 CO 0.09 -1.56 -0.09 0.00 -1.34 0.00 0.00 175.55 172.65 3g6e n PRO 12 N 4.65 0.04 -0.11 0.00 -0.04 -1.26 -1.60 135.00 136.68 3g6e n PRO 12 Ca -0.17 0.25 -0.23 0.00 -0.04 0.00 0.00 63.50 63.31 3g6e n PRO 12 Cb 0.47 -1.58 -0.11 0.00 -0.04 0.00 0.00 33.50 32.24 3g6e n PRO 12 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 3g6e n HIS 13 N -1.66 0.86 0.27 0.54 8.25 -1.26 -4.34 115.22 117.88 3g6e n HIS 13 Ca 0.04 0.37 0.14 0.00 -0.26 0.00 0.00 57.72 58.01 3g6e n HIS 13 Cb 0.21 -1.08 0.36 0.00 1.12 0.00 0.00 29.99 30.59 3g6e n HIS 13 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3g6e n ASN 15 N -3.02 -4.60 -3.76 0.00 2.85 -0.63 -4.99 115.26 101.12 3g6e n ASN 15 Ca 0.03 0.16 -0.10 0.00 -0.11 0.00 0.00 54.58 54.56 3g6e n ASN 15 Cb 0.44 -3.58 -0.04 0.00 1.24 0.00 0.00 39.78 37.84 3g6e n ASN 15 CO 0.00 0.00 0.00 -1.83 -2.11 0.00 0.00 177.26 173.32 3g6e s GLU 16 N -4.05 1.31 0.11 1.20 -1.05 -1.22 -4.99 118.70 110.00 3g6e s GLU 16 Ca 0.00 -0.89 -0.30 0.00 -0.15 0.00 0.00 54.97 53.63 3g6e s GLU 16 Cb 0.00 0.49 -0.07 0.00 -0.44 0.00 0.00 34.13 34.12 3g6e s GLU 16 CO 0.00 -0.54 1.22 -1.01 0.95 0.00 0.00 175.26 175.88 3g6e s HIS 17 N -3.88 3.41 0.15 4.83 3.76 -1.26 -2.69 115.29 119.61 3g6e s HIS 17 Ca 0.10 1.29 -0.04 0.00 -0.15 0.00 0.00 55.06 56.26 3g6e s HIS 17 Cb -0.00 -3.46 -0.03 0.00 1.11 0.00 0.00 32.58 30.20 3g6e s HIS 17 CO -0.03 -1.40 0.16 -1.14 -0.85 0.00 0.00 174.74 171.47 3g6e s GLN 18 N 0.64 1.06 -0.49 1.40 2.00 -0.68 -4.95 119.66 118.64 3g6e s GLN 18 Ca 0.58 -1.36 -0.27 0.00 -2.00 0.00 0.00 55.36 52.31 3g6e s GLN 18 Cb -0.31 0.30 0.03 0.00 0.80 0.00 0.00 33.01 33.83 3g6e s GLN 18 CO 0.32 -0.35 1.02 -2.00 -0.50 0.00 0.00 175.29 173.78 3g6e s GLU 19 N -4.03 3.56 0.21 1.67 2.12 -1.26 -1.64 118.70 119.34 3g6e s GLU 19 Ca 0.23 0.24 -0.05 0.00 0.36 0.00 0.00 54.97 55.75 3g6e s GLU 19 Cb 0.06 -3.95 -0.06 0.00 0.26 0.00 0.00 34.13 30.44 3g6e s GLU 19 CO 0.03 -1.36 0.47 -1.01 -0.54 0.00 0.00 175.26 172.85 3g6e s HIS 20 N 4.13 3.46 -0.11 5.30 3.76 0.37 -1.38 115.29 130.83 3g6e s HIS 20 Ca 0.40 0.62 -0.01 0.00 -0.15 0.00 0.00 55.06 55.93 3g6e s HIS 20 Cb -0.09 -2.07 -0.02 0.00 1.11 0.00 0.00 32.58 31.51 3g6e s HIS 20 CO 0.27 0.32 -0.08 -2.00 -0.85 0.00 0.00 174.74 172.40 3g6e s GLU 21 N -3.04 3.17 -0.19 1.40 2.12 0.13 -1.76 118.70 120.53 3g6e s GLU 21 Ca 0.43 -0.59 -0.09 0.00 0.36 0.00 0.00 54.97 55.08 3g6e s GLU 21 Cb -0.11 -2.68 -0.05 0.00 0.26 0.00 0.00 34.13 31.55 3g6e s GLU 21 CO 0.26 0.42 0.12 0.08 -0.54 0.00 0.00 175.26 175.60 3g6e s VAL 22 N -0.16 5.35 0.02 3.70 1.01 0.24 -0.53 120.40 130.03 3g6e s VAL 22 Ca 0.01 0.17 0.01 0.00 0.00 0.00 0.00 61.98 62.17 3g6e s VAL 22 Cb -0.13 -3.43 -0.01 0.00 0.00 0.00 0.00 36.38 32.81 3g6e s VAL 22 CO 0.03 0.46 -0.04 -0.70 0.00 0.00 0.00 175.10 174.85 3g6e s GLU 23 N 0.21 0.34 0.14 2.72 2.12 -0.53 -4.90 118.70 118.80 3g6e s GLU 23 Ca 0.08 -0.43 -0.30 0.00 0.36 0.00 0.00 54.97 54.68 3g6e s GLU 23 Cb -0.11 -0.16 -0.07 0.00 0.26 0.00 0.00 34.13 34.05 3g6e s GLU 23 CO -0.01 0.03 0.96 0.15 -0.54 0.00 0.00 175.26 175.85 3g6e s LYS 24 N -0.89 4.73 -0.34 4.30 1.02 -1.26 -0.09 119.74 127.21 3g6e s LYS 24 Ca -0.07 1.47 -0.28 0.00 0.02 0.00 0.00 55.97 57.11 3g6e s LYS 24 Cb -0.06 -3.35 -0.02 0.00 -0.52 0.00 0.00 37.83 33.88 3g6e s LYS 24 CO -0.00 0.28 1.80 0.08 -0.92 0.00 0.00 175.35 176.58 3g6e s VAL 25 N -0.28 3.48 0.07 3.17 1.01 -0.98 -4.86 120.40 122.01 3g6e s VAL 25 Ca 0.46 0.48 -0.29 0.00 0.00 0.00 0.00 61.98 62.62 3g6e s VAL 25 Cb -0.24 -3.67 -0.05 0.00 0.00 0.00 0.00 36.38 32.42 3g6e s VAL 25 CO 0.30 -0.44 0.93 -0.13 0.00 0.00 0.00 175.10 175.77 3g6e s ARG 26 N 5.71 4.63 -0.00 2.72 0.52 -1.26 -4.99 118.95 126.27 3g6e s ARG 26 Ca 0.79 1.37 -0.30 0.00 -0.52 0.00 0.00 55.73 57.07 3g6e s ARG 26 Cb -0.22 -3.40 -0.07 0.00 0.52 0.00 0.00 34.95 31.78 3g6e s ARG 26 CO 0.33 0.16 1.78 -1.12 0.02 0.00 0.00 175.30 176.46 3g6e s SER 27 N 0.25 6.57 0.16 0.23 0.01 -1.26 -4.98 113.70 114.69 3g6e s SER 27 Ca 0.47 2.44 -0.30 0.00 1.31 0.00 0.00 55.95 59.86 3g6e s SER 27 Cb -0.22 -2.54 -0.07 0.00 0.21 0.00 0.00 66.02 63.40 3g6e s SER 27 CO 0.28 -0.97 1.05 -0.83 0.41 0.00 0.00 173.24 173.18 3g6e s GLY 28 N 3.65 2.90 0.41 3.44 0.00 -1.26 -5.01 107.32 111.46 3g6e s GLY 28 Ca 0.79 0.73 -0.26 0.00 0.00 0.00 0.00 44.72 45.98 3g6e s GLY 28 CO 0.34 1.58 1.33 -1.60 0.00 0.00 0.00 173.10 174.76 3g6e s ARG 29 N -0.26 3.94 0.37 2.90 3.52 -1.26 -5.01 118.95 123.15 3g6e s ARG 29 Ca 0.48 2.22 -0.24 0.00 -0.13 0.00 0.00 55.73 58.07 3g6e s ARG 29 Cb -0.27 -2.76 -0.10 0.00 -1.56 0.00 0.00 34.95 30.26 3g6e s ARG 29 CO 0.33 -0.54 0.95 -0.65 -0.81 0.00 0.00 175.30 174.58 3g6e s GLN 30 N -2.26 4.42 -0.04 5.12 -0.21 -1.26 -5.00 119.66 120.43 3g6e s GLN 30 Ca 0.57 1.27 0.03 0.00 0.02 0.00 0.00 55.36 57.24 3g6e s GLN 30 Cb -0.39 -2.55 -0.25 0.00 1.00 0.00 0.00 33.01 30.81 3g6e s GLN 30 CO 0.51 0.13 0.67 1.79 -2.12 0.00 0.00 175.29 176.28 3g6e h THR 31 N 2.32 0.92 -0.21 -0.19 1.35 -2.03 -3.48 112.91 111.58 3g6e h THR 31 Ca -0.48 -2.67 -0.06 0.00 -0.55 0.00 0.00 66.41 62.66 3g6e h THR 31 Cb 1.19 2.56 -0.02 0.00 -1.73 0.00 0.00 68.15 70.15 3g6e h THR 31 CO 0.63 0.72 -0.06 0.61 -0.25 0.00 0.00 175.52 177.17 3g6e n GLY 32 N 1.69 0.49 0.00 5.82 0.00 -1.26 -4.92 105.19 107.01 3g6e n GLY 32 Ca -0.20 -0.90 0.00 0.00 0.00 0.00 0.00 46.02 44.92 3g6e n GLY 32 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 3g6e n MET 33 N -2.42 1.06 -1.71 1.61 2.81 -1.26 -4.83 117.12 112.38 3g6e n MET 33 Ca -0.03 -0.99 -0.29 0.00 -1.81 0.00 0.00 57.70 54.59 3g6e n MET 33 Cb 0.22 -0.97 0.11 0.00 -0.71 0.00 0.00 33.22 31.87 3g6e n MET 33 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 3g6e s LYS 34 N -0.50 1.56 0.26 0.03 3.01 -1.26 -4.90 119.74 117.93 3g6e s LYS 34 Ca 0.00 0.21 -0.03 0.00 -1.01 0.00 0.00 55.97 55.15 3g6e s LYS 34 Cb 0.00 -1.89 0.41 0.00 -1.01 0.00 0.00 37.83 35.33 3g6e s LYS 34 CO 0.00 -1.89 1.86 2.35 0.51 0.00 0.00 175.35 178.17 3g6e h TRP 35 N -1.28 1.08 -0.16 3.18 7.01 -1.99 -2.43 115.95 121.36 3g6e h TRP 35 Ca -0.48 0.03 -0.04 0.00 2.11 0.00 0.00 58.89 60.51 3g6e h TRP 35 Cb 1.33 -0.35 -0.01 0.00 -2.10 0.00 0.00 29.16 28.03 3g6e h TRP 35 CO 0.31 0.52 -0.07 0.97 -2.79 0.00 0.00 178.44 177.38 3g6e h ILE 36 N 1.04 1.15 -0.04 2.65 6.09 -1.99 -0.92 117.51 125.49 3g6e h ILE 36 Ca 0.42 -0.63 -0.16 0.00 -1.37 0.00 0.00 64.86 63.12 3g6e h ILE 36 Cb 0.25 1.11 -0.01 0.00 0.47 0.00 0.00 36.82 38.63 3g6e h ILE 36 CO -0.20 0.20 -0.70 0.44 -3.07 0.00 0.00 178.15 174.82 3g6e h ASP 37 N 0.24 0.24 0.90 2.19 3.32 -1.78 -1.70 116.42 119.82 3g6e h ASP 37 Ca 0.05 -0.16 -0.17 0.00 0.02 0.00 0.00 57.03 56.78 3g6e h ASP 37 Cb 0.28 -0.07 -0.02 0.00 0.22 0.00 0.00 39.33 39.74 3g6e h ASP 37 CO 0.01 0.87 -0.80 0.03 -1.72 0.00 0.00 179.24 177.63 3g6e h ARG 38 N 0.14 0.00 0.00 3.56 3.08 -1.27 -3.06 114.38 116.83 3g6e h ARG 38 Ca -0.02 0.00 -0.19 0.00 0.07 0.00 0.00 59.98 59.85 3g6e h ARG 38 Cb 1.25 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 31.28 3g6e h ARG 38 CO 0.11 0.80 -0.86 0.37 -1.07 0.00 0.00 179.97 179.31 3g6e h GLN 39 N 0.00 0.07 -0.31 0.04 4.15 -0.95 -2.18 115.11 115.94 3g6e h GLN 39 Ca -0.01 -0.09 -0.09 0.00 0.77 0.00 0.00 58.65 59.23 3g6e h GLN 39 Cb 1.46 0.03 -0.01 0.00 0.21 0.00 0.00 27.48 29.16 3g6e h GLN 39 CO 0.10 0.88 -0.20 -0.09 -1.93 0.00 0.00 178.83 177.60 3g6e h ARG 40 N 0.04 0.58 -0.03 1.69 2.43 -1.29 -0.05 114.38 117.76 3g6e h ARG 40 Ca -0.02 -0.21 -0.16 0.00 -0.81 0.00 0.00 59.98 58.78 3g6e h ARG 40 Cb 1.50 -0.04 0.01 0.00 -0.42 0.00 0.00 29.97 31.02 3g6e h ARG 40 CO 0.12 0.75 -0.60 0.93 -1.51 0.00 0.00 179.97 179.65 3g6e h GLU 41 N 0.52 0.45 0.20 0.20 5.08 -1.49 -3.25 114.58 116.29 3g6e h GLU 41 Ca 0.08 -0.45 -0.01 0.00 -1.00 0.00 0.00 59.36 57.98 3g6e h GLU 41 Cb 0.63 0.12 0.00 0.00 0.50 0.00 0.00 28.75 30.01 3g6e h GLU 41 CO 0.04 1.10 -0.10 0.00 -1.00 0.00 0.00 179.01 179.06 3g6e h ARG 42 N -0.02 -0.26 -0.13 2.33 3.08 -1.28 -3.30 114.38 114.81 3g6e h ARG 42 Ca -0.07 0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.00 3g6e h ARG 42 Cb 1.29 0.06 0.00 0.00 0.08 0.00 0.00 29.97 31.40 3g6e h ARG 42 CO 0.12 0.10 0.00 0.09 -1.07 0.00 0.00 179.97 179.21 3g6e n ASN 43 N -5.03 0.24 -4.34 7.04 4.13 -0.04 -4.76 115.26 112.49 3g6e n ASN 43 Ca -0.09 -2.00 -0.37 0.00 1.68 0.00 0.00 54.58 53.79 3g6e n ASN 43 Cb 0.25 -0.07 -0.12 0.00 -1.54 0.00 0.00 39.78 38.30 3g6e n ASN 43 CO 0.00 0.00 0.00 -0.44 0.28 0.00 0.00 177.26 177.10 3g6e s SER 44 N -0.90 5.19 0.00 6.41 0.01 -1.23 -4.84 113.70 118.34 3g6e s SER 44 Ca 0.02 -0.75 0.00 0.00 1.31 0.00 0.00 55.95 56.53 3g6e s SER 44 Cb 0.01 -1.89 0.00 0.00 0.21 0.00 0.00 66.02 64.35 3g6e s SER 44 CO 0.01 -0.21 0.00 0.61 0.41 0.00 0.00 173.24 174.06 3g6e n GLY 45 N 4.87 5.50 3.73 3.44 0.00 -1.26 -4.99 105.19 116.48 3g6e n GLY 45 Ca -0.14 -0.92 -0.41 0.00 0.00 0.00 0.00 46.02 44.55 3g6e n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3g6e s ILE 46 N 2.50 4.06 0.00 -0.61 1.01 -1.26 -4.84 121.20 122.06 3g6e s ILE 46 Ca 0.00 1.70 0.00 0.00 0.00 0.00 0.00 60.65 62.35 3g6e s ILE 46 Cb 0.00 -4.09 0.00 0.00 0.01 0.00 0.00 42.46 38.38 3g6e s ILE 46 CO 0.00 0.26 0.00 0.61 0.00 0.00 0.00 174.94 175.81 3g6e n GLY 47 N 2.29 -0.70 3.77 6.18 0.00 -1.26 -4.90 105.19 110.56 3g6e n GLY 47 Ca 0.04 -1.28 -0.37 0.00 0.00 0.00 0.00 46.02 44.41 3g6e n GLY 47 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3g6e s ASN 48 N -4.00 5.88 -0.05 1.61 2.47 -1.26 -4.97 114.94 114.63 3g6e s ASN 48 Ca 0.00 2.39 0.14 0.00 0.42 0.00 0.00 52.86 55.81 3g6e s ASN 48 Cb 0.00 -2.61 0.45 0.00 -1.45 0.00 0.00 41.25 37.64 3g6e s ASN 48 CO 0.00 -1.12 1.38 0.47 -3.72 0.00 0.00 177.10 174.10 3g6e n ASP 49 N -0.75 3.49 0.00 -4.21 8.00 -1.26 -4.81 116.55 117.01 3g6e n ASP 49 Ca 0.09 -2.24 0.00 0.00 0.71 0.00 0.00 54.79 53.35 3g6e n ASP 49 Cb 0.48 -0.37 0.00 0.00 -0.02 0.00 0.00 41.12 41.21 3g6e n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3g6e n GLY 50 N 0.57 3.29 0.26 0.44 0.00 -1.26 -2.89 105.19 105.60 3g6e n GLY 50 Ca 0.17 -0.16 0.09 0.00 0.00 0.00 0.00 46.02 46.12 3g6e n GLY 50 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3g6e h LYS 51 N 0.00 0.00 -0.01 1.61 2.10 -1.98 -1.73 116.57 116.56 3g6e h LYS 51 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3g6e h LYS 51 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 3g6e h LYS 51 CO 0.00 0.09 0.00 1.19 -2.00 0.00 0.00 179.45 178.73 3g6e n PHE 52 N -4.17 0.01 0.83 0.07 3.01 -1.14 -2.73 117.46 113.35 3g6e n PHE 52 Ca -0.03 -0.01 0.10 0.00 1.01 0.00 0.00 57.45 58.52 3g6e n PHE 52 Cb 0.17 0.00 0.04 0.00 -0.01 0.00 0.00 39.48 39.68 3g6e n PHE 52 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 3g6e n SER 53 N -0.73 2.19 -4.79 4.37 7.64 -0.65 -4.90 113.62 116.76 3g6e n SER 53 Ca 0.20 -1.60 -0.38 0.00 1.01 0.00 0.00 58.87 58.11 3g6e n SER 53 Cb 0.14 0.25 -0.06 0.00 -1.01 0.00 0.00 64.21 63.53 3g6e n SER 53 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 3g6e s LYS 54 N -1.91 4.50 -0.05 1.43 1.02 -1.10 -5.02 119.74 118.61 3g6e s LYS 54 Ca 0.19 1.16 -0.01 0.00 0.02 0.00 0.00 55.97 57.33 3g6e s LYS 54 Cb 0.16 -2.98 -0.04 0.00 -0.52 0.00 0.00 37.83 34.45 3g6e s LYS 54 CO 0.37 0.41 0.03 0.14 -0.92 0.00 0.00 175.35 175.37 3g6e s VAL 55 N -1.43 4.43 0.07 3.17 -7.23 -1.26 -5.07 120.40 113.08 3g6e s VAL 55 Ca 0.44 -0.34 -0.37 0.00 -1.81 0.00 0.00 61.98 59.89 3g6e s VAL 55 Cb -0.20 -2.93 -0.18 0.00 0.56 0.00 0.00 36.38 33.64 3g6e s VAL 55 CO 0.24 0.50 1.23 -2.65 -0.31 0.00 0.00 175.10 174.11 3g6e n PRO 56 N 1.75 0.78 -0.34 4.82 -0.02 -1.26 -4.99 135.00 135.74 3g6e n PRO 56 Ca -0.17 0.28 -0.10 0.00 -2.02 0.00 0.00 63.50 61.50 3g6e n PRO 56 Cb 0.53 -1.86 0.08 0.00 -0.02 0.00 0.00 33.50 32.24 3g6e n PRO 56 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3g6e n GLY 57 N 2.16 -2.54 0.00 -1.23 0.00 -1.26 -5.09 105.19 97.23 3g6e n GLY 57 Ca 0.19 -1.46 0.00 0.00 0.00 0.00 0.00 46.02 44.74 3g6e n GLY 57 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3g6e n GLY 58 N 0.15 -1.86 3.22 -0.02 0.00 -1.26 -5.11 105.19 100.30 3g6e n GLY 58 Ca 0.05 -1.47 -0.19 0.00 0.00 0.00 0.00 46.02 44.41 3g6e n GLY 58 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3g6e s ASP 59 N -1.38 1.95 0.32 1.61 1.01 -1.26 -5.15 116.67 113.78 3g6e s ASP 59 Ca 0.00 -0.72 -0.21 0.00 0.71 0.00 0.00 52.55 52.33 3g6e s ASP 59 Cb 0.00 -0.07 -0.10 0.00 1.01 0.00 0.00 42.92 43.76 3g6e s ASP 59 CO 0.00 -0.09 0.84 -0.75 0.21 0.00 0.00 175.17 175.38 3g6e s LYS 60 N -2.22 4.28 0.57 8.23 2.47 -1.26 -4.96 119.74 126.86 3g6e s LYS 60 Ca 0.04 1.01 0.28 0.00 -1.56 0.00 0.00 55.97 55.74 3g6e s LYS 60 Cb -0.07 -2.59 1.51 0.00 -1.46 0.00 0.00 37.83 35.21 3g6e s LYS 60 CO 0.03 0.21 1.99 -1.00 0.16 0.00 0.00 175.35 176.74 3g6e h PRO 61 N 2.73 0.00 -3.13 4.03 0.13 -2.05 -3.40 132.00 130.31 3g6e h PRO 61 Ca -0.48 0.00 -0.21 0.00 -0.87 0.00 0.00 66.00 64.44 3g6e h PRO 61 Cb 1.19 0.00 -0.30 0.00 0.13 0.00 0.00 31.00 32.01 3g6e h PRO 61 CO 0.64 0.00 -0.53 0.99 -0.23 0.00 0.00 178.00 178.87 3g6e s THR 62 N -4.74 -0.04 0.37 1.56 2.01 -1.26 -5.03 115.64 108.51 3g6e s THR 62 Ca -0.05 0.15 0.00 0.00 0.31 0.00 0.00 61.69 62.11 3g6e s THR 62 Cb 0.17 -0.32 -0.03 0.00 0.01 0.00 0.00 72.50 72.33 3g6e s THR 62 CO 0.60 0.06 0.58 -0.54 -0.69 0.00 0.00 174.62 174.63 3g6e s LYS 63 N 1.15 3.44 0.65 4.92 -0.14 -1.26 -4.90 119.74 123.60 3g6e s LYS 63 Ca -0.09 -0.32 -0.07 0.00 -1.36 0.00 0.00 55.97 54.13 3g6e s LYS 63 Cb -0.10 -2.63 0.02 0.00 -1.68 0.00 0.00 37.83 33.44 3g6e s LYS 63 CO -0.07 0.08 0.98 0.15 -0.76 0.00 0.00 175.35 175.72 3g6e s LYS 64 N -4.37 2.70 -0.10 1.68 1.02 -1.26 -2.64 119.74 116.76 3g6e s LYS 64 Ca 0.41 0.03 -0.30 0.00 0.02 0.00 0.00 55.97 56.14 3g6e s LYS 64 Cb -0.10 -2.19 -0.02 0.00 -0.52 0.00 0.00 37.83 35.00 3g6e s LYS 64 CO 0.37 -0.93 1.15 0.95 -0.92 0.00 0.00 175.35 175.98 3g6e s THR 65 N -3.14 4.41 -0.67 2.17 -4.23 -0.66 -4.85 115.64 108.66 3g6e s THR 65 Ca 0.56 1.72 -0.07 0.00 -1.18 0.00 0.00 61.69 62.73 3g6e s THR 65 Cb -0.11 -4.10 0.18 0.00 1.34 0.00 0.00 72.50 69.80 3g6e s THR 65 CO 0.46 -0.04 0.53 -0.62 -0.54 0.00 0.00 174.62 174.42 3g6e s ASP 66 N 1.45 5.73 0.22 3.99 2.15 -1.26 -4.10 116.67 124.84 3g6e s ASP 66 Ca 0.53 -2.74 0.10 0.00 0.43 0.00 0.00 52.55 50.87 3g6e s ASP 66 Cb -0.22 -1.97 -0.05 0.00 -0.30 0.00 0.00 42.92 40.38 3g6e s ASP 66 CO 0.19 -0.45 -0.20 -0.76 -0.17 0.00 0.00 175.17 173.77 3g6e s LEU 67 N 0.10 2.50 -0.09 -1.34 1.43 -1.26 -2.31 118.68 117.71 3g6e s LEU 67 Ca 0.16 -0.94 0.04 0.00 -1.03 0.00 0.00 54.13 52.37 3g6e s LEU 67 Cb -0.18 -1.01 -0.00 0.00 0.03 0.00 0.00 46.19 45.04 3g6e s LEU 67 CO -0.05 0.02 -0.24 -0.54 0.23 0.00 0.00 176.35 175.78 3g6e s LYS 68 N -3.09 2.93 -0.42 1.70 1.02 0.87 -4.56 119.74 118.19 3g6e s LYS 68 Ca 0.23 -0.86 -0.05 0.00 0.02 0.00 0.00 55.97 55.31 3g6e s LYS 68 Cb -0.06 -2.24 0.11 0.00 -0.52 0.00 0.00 37.83 35.12 3g6e s LYS 68 CO 0.10 0.20 0.24 0.71 -0.92 0.00 0.00 175.35 175.68 3g6e s TYR 69 N 0.30 3.51 -0.24 3.18 1.51 -0.94 -1.46 117.35 123.20 3g6e s TYR 69 Ca -0.17 -2.16 -0.18 0.00 -1.01 0.00 0.00 57.07 53.56 3g6e s TYR 69 Cb -0.17 -3.21 -0.03 0.00 -0.11 0.00 0.00 41.96 38.44 3g6e s TYR 69 CO 0.08 -0.96 0.49 1.03 -1.11 0.00 0.00 175.55 175.09 3g6e s ARG 70 N 1.23 4.10 0.32 -0.62 0.52 0.31 -1.69 118.95 123.13 3g6e s ARG 70 Ca 0.06 0.31 -0.29 0.00 -0.52 0.00 0.00 55.73 55.29 3g6e s ARG 70 Cb -0.24 -3.62 -0.10 0.00 0.52 0.00 0.00 34.95 31.51 3g6e s ARG 70 CO -0.03 -0.27 1.30 0.00 0.02 0.00 0.00 175.30 176.32 3g6e h GLY 72 N 3.54 0.10 0.00 0.00 0.00 -1.58 -3.01 103.07 102.13 3g6e h GLY 72 Ca -0.49 -0.13 -0.35 0.00 0.00 0.00 0.00 47.33 46.36 3g6e h GLY 72 CO 0.66 0.12 -2.14 -2.21 0.00 0.00 0.00 176.54 172.97 3g6e n GLU 73 N -3.78 0.55 0.15 4.80 2.13 -1.26 -4.62 120.64 118.61 3g6e n GLU 73 Ca -0.02 0.24 0.13 0.00 0.66 0.00 0.00 57.16 58.17 3g6e n GLU 73 Cb 0.66 -1.44 0.33 0.00 0.27 0.00 0.00 31.44 31.26 3g6e n GLU 73 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3g6e n GLY 75 N 1.18 1.11 3.74 0.00 0.00 -1.13 -5.03 105.19 105.04 3g6e n GLY 75 Ca 0.05 -0.49 -0.31 0.00 0.00 0.00 0.00 46.02 45.27 3g6e n GLY 75 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3g6e s LYS 76 N -3.14 2.80 0.21 1.61 1.02 -1.26 -4.80 119.74 116.18 3g6e s LYS 76 Ca 0.00 -0.69 0.06 0.00 0.02 0.00 0.00 55.97 55.35 3g6e s LYS 76 Cb 0.00 -2.68 -0.04 0.00 -0.52 0.00 0.00 37.83 34.59 3g6e s LYS 76 CO 0.00 0.58 0.21 0.00 -0.92 0.00 0.00 175.35 175.22 3g6e s ALA 77 N -1.29 3.68 0.03 5.17 0.00 -1.26 -1.66 121.76 126.43 3g6e s ALA 77 Ca 0.26 -1.28 -0.01 0.00 0.00 0.00 0.00 51.96 50.93 3g6e s ALA 77 Cb -0.12 -1.44 -0.02 0.00 0.00 0.00 0.00 23.12 21.54 3g6e s ALA 77 CO 0.18 0.37 -0.01 -3.38 0.00 0.00 0.00 175.76 172.92 3g6e s HIS 78 N -1.94 0.31 0.03 0.00 -3.43 -0.68 -4.98 115.29 104.61 3g6e s HIS 78 Ca 0.33 -0.65 0.00 0.00 -0.80 0.00 0.00 55.06 53.94 3g6e s HIS 78 Cb -0.09 -0.23 -0.04 0.00 -1.43 0.00 0.00 32.58 30.79 3g6e s HIS 78 CO 0.25 -0.26 0.12 -0.51 -2.00 0.00 0.00 174.74 172.34 3g6e s LEU 79 N -1.89 4.02 0.32 5.38 1.43 -1.26 -2.21 118.68 124.46 3g6e s LEU 79 Ca -0.09 0.16 0.04 0.00 -1.03 0.00 0.00 54.13 53.21 3g6e s LEU 79 Cb -0.04 -2.49 -0.06 0.00 0.03 0.00 0.00 46.19 43.62 3g6e s LEU 79 CO -0.04 0.23 0.04 -0.13 0.23 0.00 0.00 176.35 176.68 3g6e s ARG 80 N -2.06 1.63 0.10 1.70 0.52 -1.26 -5.06 118.95 114.51 3g6e s ARG 80 Ca 0.27 -1.89 -0.30 0.00 -0.52 0.00 0.00 55.73 53.29 3g6e s ARG 80 Cb -0.12 -0.90 -0.06 0.00 0.52 0.00 0.00 34.95 34.38 3g6e s ARG 80 CO 0.19 -0.15 1.21 -2.00 0.02 0.00 0.00 175.30 174.56 3g6e s GLU 81 N -3.87 4.45 0.67 3.54 2.12 -1.26 -4.90 118.70 119.46 3g6e s GLU 81 Ca 0.35 1.81 -0.07 0.00 0.36 0.00 0.00 54.97 57.42 3g6e s GLU 81 Cb 0.08 -3.31 0.04 0.00 0.26 0.00 0.00 34.13 31.20 3g6e s GLU 81 CO 0.15 -0.22 1.00 0.20 -0.54 0.00 0.00 175.26 175.85 3g6e s GLY 82 N 0.80 1.65 0.02 -1.50 0.00 -1.26 -5.00 107.32 102.03 3g6e s GLY 82 Ca 0.57 -0.78 0.02 0.00 0.00 0.00 0.00 44.72 44.54 3g6e s GLY 82 CO 0.31 -0.41 -0.07 0.66 0.00 0.00 0.00 173.10 173.59 3g6e s TRP 83 N -3.20 0.65 -0.01 1.90 -2.14 -1.26 -4.75 118.94 110.13 3g6e s TRP 83 Ca 0.58 -0.29 -0.30 0.00 2.66 0.00 0.00 56.10 58.75 3g6e s TRP 83 Cb -0.11 -0.40 -0.08 0.00 -3.10 0.00 0.00 33.47 29.78 3g6e s TRP 83 CO 0.46 -0.03 2.01 1.03 -2.66 0.00 0.00 176.95 177.75 3g6e s ARG 84 N -0.84 3.95 -0.10 3.25 0.52 -1.26 -1.65 118.95 122.82 3g6e s ARG 84 Ca -0.03 2.49 -0.04 0.00 -0.52 0.00 0.00 55.73 57.64 3g6e s ARG 84 Cb -0.06 -4.20 0.05 0.00 0.52 0.00 0.00 34.95 31.26 3g6e s ARG 84 CO 0.00 -1.17 0.20 0.00 0.02 0.00 0.00 175.30 174.34 3g6e s ALA 85 N 5.19 -0.32 0.44 2.13 0.00 -1.08 -4.97 121.76 123.16 3g6e s ALA 85 Ca 0.91 0.71 0.14 0.00 0.00 0.00 0.00 51.96 53.72 3g6e s ALA 85 Cb -0.41 -0.83 0.99 0.00 0.00 0.00 0.00 23.12 22.87 3g6e s ALA 85 CO 0.40 -0.52 1.99 0.78 0.00 0.00 0.00 175.76 178.41 3g6e h GLY 86 N 8.15 0.04 -4.79 0.00 0.00 -1.94 -3.41 103.07 101.12 3g6e h GLY 86 Ca -0.18 -0.02 -0.11 0.00 0.00 0.00 0.00 47.33 47.02 3g6e h GLY 86 CO 0.18 0.02 -0.16 -1.60 0.00 0.00 0.00 176.54 174.98 3g6e s ARG 87 N -4.69 0.65 -0.23 4.80 3.52 -1.26 -4.97 118.95 116.77 3g6e s ARG 87 Ca -0.04 0.29 -0.03 0.00 -0.13 0.00 0.00 55.73 55.82 3g6e s ARG 87 Cb 0.16 0.31 0.07 0.00 -1.56 0.00 0.00 34.95 33.93 3g6e s ARG 87 CO 0.70 -0.14 0.07 -1.17 -0.81 0.00 0.00 175.30 173.95 3g6e s LEU 88 N -0.51 1.13 -0.04 -0.88 2.96 -1.26 0.34 118.68 120.42 3g6e s LEU 88 Ca -0.06 -1.01 0.01 0.00 -0.22 0.00 0.00 54.13 52.85 3g6e s LEU 88 Cb -0.03 -0.55 -0.03 0.00 0.50 0.00 0.00 46.19 46.08 3g6e s LEU 88 CO 0.03 -0.36 -0.06 -1.61 -1.32 0.00 0.00 176.35 173.04 3g6e s GLU 89 N 1.90 2.72 0.17 1.98 2.02 -0.63 -4.99 118.70 121.86 3g6e s GLU 89 Ca 0.03 -0.59 -0.07 0.00 0.02 0.00 0.00 54.97 54.37 3g6e s GLU 89 Cb -0.17 -2.59 -0.06 0.00 0.10 0.00 0.00 34.13 31.41 3g6e s GLU 89 CO -0.16 0.65 0.43 -0.06 0.02 0.00 0.00 175.26 176.14 3g6e s PHE 90 N -0.89 3.47 -0.34 1.61 0.40 -1.26 -0.96 117.98 120.01 3g6e s PHE 90 Ca 0.14 0.67 -0.11 0.00 -0.60 0.00 0.00 56.93 57.04 3g6e s PHE 90 Cb -0.11 -2.10 0.00 0.00 0.51 0.00 0.00 43.02 41.33 3g6e s PHE 90 CO 0.04 0.39 0.19 -0.65 0.70 0.00 0.00 175.22 175.88 3g6e s GLN 91 N -2.66 3.19 0.00 0.44 -0.21 0.35 -4.87 119.66 115.90 3g6e s GLN 91 Ca 0.43 -0.83 0.00 0.00 0.02 0.00 0.00 55.36 54.97 3g6e s GLN 91 Cb -0.12 -3.66 0.00 0.00 1.00 0.00 0.00 33.01 30.23 3g6e s GLN 91 CO 0.23 -0.52 0.00 0.39 -2.12 0.00 0.00 175.29 173.27