#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1frt s GLN 2 N 0.00 4.29 -0.11 9.51 -0.21 -1.26 -4.78 119.66 127.10 1frt s GLN 2 Ca 0.00 1.10 -0.04 0.00 0.02 0.00 0.00 55.36 56.44 1frt s GLN 2 Cb 0.00 -2.40 0.05 0.00 1.00 0.00 0.00 33.01 31.67 1frt s GLN 2 CO 0.00 0.09 0.23 0.15 -2.12 0.00 0.00 175.29 173.63 1frt s LYS 3 N -2.82 0.14 0.40 2.91 1.02 -0.57 -4.95 119.74 115.86 1frt s LYS 3 Ca 0.57 0.61 -0.25 0.00 0.02 0.00 0.00 55.97 56.93 1frt s LYS 3 Cb -0.12 -0.12 -0.09 0.00 -0.52 0.00 0.00 37.83 36.98 1frt s LYS 3 CO 0.17 -0.24 1.10 0.95 -0.92 0.00 0.00 175.35 176.40 1frt s THR 4 N 1.93 3.47 0.68 2.17 -4.23 -1.26 -2.18 115.64 116.21 1frt s THR 4 Ca -0.03 1.18 -0.11 0.00 -1.18 0.00 0.00 61.69 61.55 1frt s THR 4 Cb -0.11 -3.64 0.00 0.00 1.34 0.00 0.00 72.50 70.09 1frt s THR 4 CO -0.08 0.06 1.06 -2.16 -0.54 0.00 0.00 174.62 172.96 1frt s PRO 5 N -2.37 3.01 -0.11 3.99 0.04 -1.26 -4.51 135.00 133.79 1frt s PRO 5 Ca 0.57 0.97 -0.03 0.00 0.04 0.00 0.00 61.00 62.55 1frt s PRO 5 Cb -0.26 -2.00 -0.03 0.00 0.04 0.00 0.00 34.50 32.25 1frt s PRO 5 CO 0.33 -1.04 0.03 -1.14 0.04 0.00 0.00 177.00 175.21 1frt s GLN 6 N -4.95 3.20 -0.09 4.56 0.74 -0.15 -4.98 119.66 118.00 1frt s GLN 6 Ca 0.58 -0.36 0.01 0.00 0.05 0.00 0.00 55.36 55.64 1frt s GLN 6 Cb -0.14 -2.91 0.02 0.00 1.10 0.00 0.00 33.01 31.08 1frt s GLN 6 CO 0.53 0.64 -0.11 0.42 -0.55 0.00 0.00 175.29 176.22 1frt s ILE 7 N -0.69 1.11 -0.16 -2.34 1.01 -1.26 -1.52 121.20 117.35 1frt s ILE 7 Ca 0.11 -0.41 -0.02 0.00 0.00 0.00 0.00 60.65 60.33 1frt s ILE 7 Cb -0.12 -1.06 0.05 0.00 0.01 0.00 0.00 42.46 41.34 1frt s ILE 7 CO 0.02 0.36 0.01 -1.10 0.00 0.00 0.00 174.94 174.24 1frt s GLN 8 N 1.11 0.81 -0.11 2.79 -0.21 -0.75 -5.02 119.66 118.28 1frt s GLN 8 Ca -0.06 -0.32 -0.08 0.00 0.02 0.00 0.00 55.36 54.93 1frt s GLN 8 Cb -0.14 -1.81 -0.04 0.00 1.00 0.00 0.00 33.01 32.01 1frt s GLN 8 CO -0.02 -0.52 0.17 0.08 -2.12 0.00 0.00 175.29 172.88 1frt s VAL 9 N 1.84 5.46 0.27 1.09 1.01 -1.26 -1.31 120.40 127.49 1frt s VAL 9 Ca 0.01 0.27 -0.20 0.00 0.00 0.00 0.00 61.98 62.06 1frt s VAL 9 Cb -0.16 -3.43 0.06 0.00 0.00 0.00 0.00 36.38 32.85 1frt s VAL 9 CO -0.07 0.60 0.89 -0.72 0.00 0.00 0.00 175.10 175.80 1frt s TYR 10 N -0.95 0.01 0.25 5.22 1.13 -0.10 -4.63 117.35 118.28 1frt s TYR 10 Ca 0.15 -0.50 0.11 0.00 -1.41 0.00 0.00 57.07 55.43 1frt s TYR 10 Cb -0.12 0.74 -0.05 0.00 -1.10 0.00 0.00 41.96 41.43 1frt s TYR 10 CO 0.05 -1.19 -0.19 -1.54 -2.51 0.00 0.00 175.55 170.16 1frt s SER 11 N -3.12 3.64 0.01 -0.18 1.04 -1.26 -1.27 113.70 112.55 1frt s SER 11 Ca 0.16 -0.93 -0.25 0.00 0.48 0.00 0.00 55.95 55.41 1frt s SER 11 Cb -0.04 -0.34 -0.14 0.00 0.10 0.00 0.00 66.02 65.60 1frt s SER 11 CO 0.07 0.07 1.09 -0.09 0.98 0.00 0.00 173.24 175.35 1frt h ARG 12 N 2.58 -0.88 -6.21 4.02 2.43 -1.90 -3.46 114.38 110.96 1frt h ARG 12 Ca -0.43 0.06 -0.47 0.00 -0.81 0.00 0.00 59.98 58.33 1frt h ARG 12 Cb 1.24 0.20 -0.02 0.00 -0.42 0.00 0.00 29.97 30.97 1frt h ARG 12 CO 0.56 -0.58 -0.45 -1.01 -1.51 0.00 0.00 179.97 176.98 1frt s HIS 13 N -4.55 3.29 0.05 2.20 3.76 -1.26 -5.05 115.29 113.73 1frt s HIS 13 Ca -0.13 -0.09 -0.32 0.00 -0.15 0.00 0.00 55.06 54.37 1frt s HIS 13 Cb 0.01 -1.59 -0.11 0.00 1.11 0.00 0.00 32.58 32.00 1frt s HIS 13 CO 0.40 0.39 1.84 -2.30 -0.85 0.00 0.00 174.74 174.22 1frt n PRO 14 N -1.38 2.55 -1.92 8.40 -0.02 -1.26 -4.91 135.00 136.47 1frt n PRO 14 Ca -0.07 0.93 -0.37 0.00 -2.02 0.00 0.00 63.50 61.97 1frt n PRO 14 Cb 0.58 -2.81 0.04 0.00 -0.02 0.00 0.00 33.50 31.28 1frt n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1frt s PRO 15 N 3.22 3.08 -0.27 0.52 0.04 -1.26 -5.06 135.00 135.27 1frt s PRO 15 Ca 0.86 2.01 -0.07 0.00 0.04 0.00 0.00 61.00 63.84 1frt s PRO 15 Cb -0.56 -2.10 0.13 0.00 0.04 0.00 0.00 34.50 32.01 1frt s PRO 15 CO 0.42 -1.17 0.55 -1.21 0.04 0.00 0.00 177.00 175.63 1frt s GLU 16 N -3.09 0.48 0.37 4.56 2.02 -1.26 -5.14 118.70 116.64 1frt s GLU 16 Ca 0.74 1.16 -0.24 0.00 0.02 0.00 0.00 54.97 56.65 1frt s GLU 16 Cb -0.35 0.52 -0.13 0.00 0.10 0.00 0.00 34.13 34.28 1frt s GLU 16 CO 0.40 -0.34 0.74 0.09 0.02 0.00 0.00 175.26 176.17 1frt n ASN 17 N 5.42 0.02 0.00 -0.19 3.02 -1.26 -1.94 115.26 120.33 1frt n ASN 17 Ca -0.08 1.01 0.00 0.00 -0.03 0.00 0.00 54.58 55.48 1frt n ASN 17 Cb 0.50 -1.19 0.00 0.00 -0.61 0.00 0.00 39.78 38.48 1frt n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1frt n GLY 18 N 1.55 0.56 3.27 7.41 0.00 -0.04 -4.98 105.19 112.97 1frt n GLY 18 Ca 0.11 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.80 1frt n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1frt s LYS 19 N -0.45 3.25 0.16 1.61 2.20 -0.82 -5.03 119.74 120.67 1frt s LYS 19 Ca 0.00 -0.72 -0.34 0.00 -0.36 0.00 0.00 55.97 54.55 1frt s LYS 19 Cb 0.00 -2.70 -0.15 0.00 -1.51 0.00 0.00 37.83 33.47 1frt s LYS 19 CO 0.00 -0.03 1.38 -2.30 -0.36 0.00 0.00 175.35 174.04 1frt n PRO 20 N 4.21 1.62 -0.43 4.03 -0.02 -1.26 -4.39 135.00 138.78 1frt n PRO 20 Ca -0.19 0.58 0.00 0.00 -2.02 0.00 0.00 63.50 61.87 1frt n PRO 20 Cb 0.51 -2.23 0.00 0.00 -0.02 0.00 0.00 33.50 31.76 1frt n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1frt n ASN 21 N 2.56 0.00 -3.81 2.55 2.85 0.33 -5.01 115.26 114.73 1frt n ASN 21 Ca 0.16 -0.29 -0.19 0.00 -0.11 0.00 0.00 54.58 54.15 1frt n ASN 21 Cb 0.26 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.11 1frt n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1frt s PHE 22 N -3.07 0.41 -0.03 1.20 0.40 -1.26 -1.66 117.98 113.97 1frt s PHE 22 Ca 0.00 -0.03 -0.19 0.00 -0.60 0.00 0.00 56.93 56.10 1frt s PHE 22 Cb 0.00 -0.51 -0.05 0.00 0.51 0.00 0.00 43.02 42.97 1frt s PHE 22 CO 0.00 -0.17 0.55 -1.17 0.70 0.00 0.00 175.22 175.13 1frt s LEU 23 N 1.24 4.39 -0.13 -0.37 2.96 0.91 -2.64 118.68 125.05 1frt s LEU 23 Ca -0.07 1.07 0.02 0.00 -0.22 0.00 0.00 54.13 54.93 1frt s LEU 23 Cb -0.13 -2.84 0.01 0.00 0.50 0.00 0.00 46.19 43.73 1frt s LEU 23 CO -0.02 0.10 -0.18 0.20 -1.32 0.00 0.00 176.35 175.14 1frt s ASN 24 N -0.11 2.76 -0.23 3.68 0.01 -0.40 -1.97 114.94 118.68 1frt s ASN 24 Ca 0.29 -0.51 -0.03 0.00 -0.71 0.00 0.00 52.86 51.90 1frt s ASN 24 Cb -0.17 -1.26 0.01 0.00 0.41 0.00 0.00 41.25 40.24 1frt s ASN 24 CO 0.15 0.03 -0.05 0.00 -1.51 0.00 0.00 177.10 175.72 1frt s TYR 26 N 1.42 3.29 -0.23 0.00 5.04 -0.43 -1.65 117.35 124.79 1frt s TYR 26 Ca 0.04 -1.51 -0.09 0.00 -2.44 0.00 0.00 57.07 53.07 1frt s TYR 26 Cb -0.15 -2.48 -0.04 0.00 0.35 0.00 0.00 41.96 39.63 1frt s TYR 26 CO -0.04 -0.77 0.12 0.08 -1.34 0.00 0.00 175.55 173.60 1frt s VAL 27 N 1.39 5.02 0.27 3.14 1.01 -0.94 -1.81 120.40 128.47 1frt s VAL 27 Ca -0.00 0.06 0.02 0.00 0.00 0.00 0.00 61.98 62.06 1frt s VAL 27 Cb -0.20 -3.33 -0.01 0.00 0.00 0.00 0.00 36.38 32.84 1frt s VAL 27 CO 0.02 0.36 0.31 -1.54 0.00 0.00 0.00 175.10 174.25 1frt n SER 28 N 4.35 -0.84 -1.45 3.32 3.41 -0.58 -1.29 113.62 120.55 1frt n SER 28 Ca -0.15 -2.59 -0.19 0.00 -0.26 0.00 0.00 58.87 55.68 1frt n SER 28 Cb 0.52 1.69 -0.08 0.00 -0.26 0.00 0.00 64.21 66.08 1frt n SER 28 CO 0.00 0.00 0.00 1.67 -0.16 0.00 0.00 175.04 176.55 1frt n GLN 29 N -0.47 -1.33 -4.08 4.33 -0.06 -0.57 -0.98 117.38 114.22 1frt n GLN 29 Ca 0.03 1.16 -0.24 0.00 -2.00 0.00 0.00 57.00 55.95 1frt n GLN 29 Cb 0.47 -5.47 -0.05 0.00 -4.06 0.00 0.00 30.24 21.12 1frt n GLN 29 CO 0.00 0.00 0.00 -0.59 -0.20 0.00 0.00 177.06 176.27 1frt s PHE 30 N -2.69 3.17 -0.27 3.69 -0.71 -1.12 -4.51 117.98 115.54 1frt s PHE 30 Ca 0.00 -0.05 -0.15 0.00 -1.04 0.00 0.00 56.93 55.69 1frt s PHE 30 Cb 0.00 -1.48 0.08 0.00 -1.21 0.00 0.00 43.02 40.41 1frt s PHE 30 CO 0.00 0.52 0.66 -1.58 -1.34 0.00 0.00 175.22 173.48 1frt s HIS 31 N -1.92 -1.05 1.14 3.49 2.46 -0.93 -1.26 115.29 117.22 1frt s HIS 31 Ca 0.32 2.08 -0.17 0.00 0.47 0.00 0.00 55.06 57.77 1frt s HIS 31 Cb -0.09 0.62 0.25 0.00 -0.13 0.00 0.00 32.58 33.23 1frt s HIS 31 CO 0.25 -0.53 1.10 -1.25 -2.47 0.00 0.00 174.74 171.84 1frt s PRO 32 N 1.74 -0.69 0.00 2.88 0.04 -1.26 -1.51 135.00 136.20 1frt s PRO 32 Ca -0.10 0.16 0.31 0.00 0.04 0.00 0.00 61.00 61.41 1frt s PRO 32 Cb -0.06 -1.64 1.71 0.00 0.04 0.00 0.00 34.50 34.55 1frt s PRO 32 CO -0.19 -3.40 2.13 -0.35 0.04 0.00 0.00 177.00 175.23 1frt n PRO 33 N -4.58 0.72 -2.72 0.56 -0.04 -1.26 -4.77 135.00 122.91 1frt n PRO 33 Ca 0.10 0.00 -0.43 0.00 -0.04 0.00 0.00 63.50 63.13 1frt n PRO 33 Cb 0.59 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.52 1frt n PRO 33 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 1frt s GLN 34 N -2.27 4.01 -0.00 0.54 1.11 -1.26 -4.99 119.66 116.80 1frt s GLN 34 Ca 0.38 0.91 -0.17 0.00 0.01 0.00 0.00 55.36 56.49 1frt s GLN 34 Cb 0.21 -3.75 0.03 0.00 -1.01 0.00 0.00 33.01 28.49 1frt s GLN 34 CO 0.41 -0.88 0.37 -1.50 0.01 0.00 0.00 175.29 173.70 1frt s ILE 35 N 3.52 0.05 -0.06 1.08 2.07 -1.26 -4.73 121.20 121.86 1frt s ILE 35 Ca 0.42 -0.44 0.02 0.00 -1.41 0.00 0.00 60.65 59.25 1frt s ILE 35 Cb -0.12 -0.76 -0.03 0.00 0.13 0.00 0.00 42.46 41.68 1frt s ILE 35 CO 0.16 -0.24 -0.12 -1.61 -1.91 0.00 0.00 174.94 171.21 1frt s GLU 36 N -1.66 2.67 -0.09 3.50 8.01 -0.62 -4.99 118.70 125.52 1frt s GLU 36 Ca -0.11 -0.65 -0.04 0.00 0.01 0.00 0.00 54.97 54.19 1frt s GLU 36 Cb -0.03 -2.47 0.05 0.00 -4.31 0.00 0.00 34.13 27.37 1frt s GLU 36 CO 0.03 0.59 0.17 0.42 0.01 0.00 0.00 175.26 176.48 1frt s ILE 37 N -0.64 -0.28 0.08 -1.63 1.01 -1.26 -2.21 121.20 116.27 1frt s ILE 37 Ca 0.09 0.35 0.05 0.00 0.00 0.00 0.00 60.65 61.15 1frt s ILE 37 Cb -0.11 -0.31 -0.03 0.00 0.01 0.00 0.00 42.46 42.01 1frt s ILE 37 CO 0.01 0.15 -0.14 -1.83 0.00 0.00 0.00 174.94 173.12 1frt s GLU 38 N 2.31 0.85 -0.22 2.79 -1.05 -0.14 -5.00 118.70 118.24 1frt s GLU 38 Ca 0.03 -0.99 -0.17 0.00 -0.15 0.00 0.00 54.97 53.69 1frt s GLU 38 Cb -0.12 -0.86 -0.03 0.00 -0.44 0.00 0.00 34.13 32.68 1frt s GLU 38 CO -0.06 0.19 0.46 -0.51 0.95 0.00 0.00 175.26 176.28 1frt s LEU 39 N -1.82 4.12 -0.00 1.83 1.43 -1.26 -1.79 118.68 121.18 1frt s LEU 39 Ca -0.01 0.54 0.00 0.00 -1.03 0.00 0.00 54.13 53.63 1frt s LEU 39 Cb -0.09 -2.59 -0.04 0.00 0.03 0.00 0.00 46.19 43.50 1frt s LEU 39 CO 0.02 -0.17 0.06 -0.76 0.23 0.00 0.00 176.35 175.74 1frt s LEU 40 N 1.71 3.82 -0.27 1.79 1.43 -0.70 0.08 118.68 126.55 1frt s LEU 40 Ca 0.20 0.11 0.01 0.00 -1.03 0.00 0.00 54.13 53.43 1frt s LEU 40 Cb -0.15 -2.22 0.08 0.00 0.03 0.00 0.00 46.19 43.92 1frt s LEU 40 CO 0.09 0.27 -0.00 -0.75 0.23 0.00 0.00 176.35 176.19 1frt s LYS 41 N -1.71 1.42 -1.13 1.70 2.20 -0.92 -2.17 119.74 119.13 1frt s LYS 41 Ca 0.22 -1.17 -0.06 0.00 -0.36 0.00 0.00 55.97 54.60 1frt s LYS 41 Cb -0.12 -2.59 0.01 0.00 -1.51 0.00 0.00 37.83 33.61 1frt s LYS 41 CO 0.13 -0.74 0.98 0.09 -0.36 0.00 0.00 175.35 175.46 1frt n ASN 42 N 4.63 -5.03 0.00 1.43 3.02 0.93 -2.54 115.26 117.70 1frt n ASN 42 Ca -0.07 -0.47 0.00 0.00 -0.03 0.00 0.00 54.58 54.01 1frt n ASN 42 Cb 0.43 -4.38 0.00 0.00 -0.61 0.00 0.00 39.78 35.22 1frt n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1frt n GLY 43 N -1.66 0.96 3.29 7.41 0.00 -1.26 -5.00 105.19 108.93 1frt n GLY 43 Ca -0.04 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.65 1frt n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1frt s LYS 44 N -0.25 3.25 -0.11 1.61 -0.14 -1.05 -5.04 119.74 118.01 1frt s LYS 44 Ca 0.00 -0.74 -0.41 0.00 -1.36 0.00 0.00 55.97 53.46 1frt s LYS 44 Cb 0.00 -2.61 -0.20 0.00 -1.68 0.00 0.00 37.83 33.34 1frt s LYS 44 CO 0.00 0.08 1.22 1.17 -0.76 0.00 0.00 175.35 177.06 1frt n LYS 45 N 3.89 0.10 -3.16 1.68 4.81 -1.26 -2.16 118.16 122.05 1frt n LYS 45 Ca -0.19 0.03 -0.39 0.00 -0.87 0.00 0.00 58.31 56.90 1frt n LYS 45 Cb 0.52 -1.55 -0.06 0.00 0.02 0.00 0.00 35.03 33.97 1frt n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1frt s ILE 46 N 0.78 4.86 0.16 3.15 1.01 0.11 -4.88 121.20 126.39 1frt s ILE 46 Ca 0.94 1.33 -0.21 0.00 0.00 0.00 0.00 60.65 62.71 1frt s ILE 46 Cb -1.30 -3.97 -0.08 0.00 0.01 0.00 0.00 42.46 37.12 1frt s ILE 46 CO 0.62 0.41 0.69 -2.16 0.00 0.00 0.00 174.94 174.51 1frt s PRO 47 N -0.21 4.34 -0.59 2.79 0.04 -1.26 -4.57 135.00 135.54 1frt s PRO 47 Ca 0.33 0.92 -0.00 0.00 0.04 0.00 0.00 61.00 62.28 1frt s PRO 47 Cb -0.19 -3.12 -0.00 0.00 0.04 0.00 0.00 34.50 31.23 1frt s PRO 47 CO 0.19 0.53 0.50 0.09 0.04 0.00 0.00 177.00 178.34 1frt n ASN 48 N 1.31 -2.16 -4.73 6.66 3.02 -1.26 -5.07 115.26 113.04 1frt n ASN 48 Ca -0.06 -0.31 -0.24 0.00 -0.03 0.00 0.00 54.58 53.94 1frt n ASN 48 Cb 0.50 -2.81 0.09 0.00 -0.61 0.00 0.00 39.78 36.96 1frt n ASN 48 CO 0.00 0.00 0.00 0.27 -2.62 0.00 0.00 177.26 174.91 1frt s ILE 49 N -3.18 2.26 0.32 2.41 -4.36 -1.26 -5.04 121.20 112.35 1frt s ILE 49 Ca 0.01 -0.47 0.09 0.00 -0.26 0.00 0.00 60.65 60.02 1frt s ILE 49 Cb -0.00 -2.78 -0.04 0.00 1.25 0.00 0.00 42.46 40.88 1frt s ILE 49 CO 0.36 0.00 0.08 -1.61 0.24 0.00 0.00 174.94 174.01 1frt s GLU 50 N -5.17 2.29 -0.02 0.37 2.02 -0.65 -4.99 118.70 112.55 1frt s GLU 50 Ca 0.64 -1.56 -0.13 0.00 0.02 0.00 0.00 54.97 53.94 1frt s GLU 50 Cb -0.07 -2.12 0.02 0.00 0.10 0.00 0.00 34.13 32.06 1frt s GLU 50 CO 0.44 0.17 0.28 -1.64 0.02 0.00 0.00 175.26 174.54 1frt s MET 51 N -3.78 0.62 0.59 1.61 -1.94 -1.26 -1.42 119.30 113.71 1frt s MET 51 Ca 0.36 -0.18 -0.06 0.00 -1.71 0.00 0.00 55.69 54.10 1frt s MET 51 Cb -0.03 0.27 0.13 0.00 2.01 0.00 0.00 34.83 37.21 1frt s MET 51 CO 0.21 -0.16 0.80 -1.13 -0.01 0.00 0.00 175.02 174.73 1frt n SER 52 N 1.43 0.52 -4.77 3.03 3.41 -0.62 -5.01 113.62 111.61 1frt n SER 52 Ca -0.21 -1.57 -0.38 0.00 -0.26 0.00 0.00 58.87 56.45 1frt n SER 52 Cb 0.56 -0.57 -0.05 0.00 -0.26 0.00 0.00 64.21 63.89 1frt n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1frt s ASP 53 N -4.07 7.15 0.05 4.04 1.01 -1.26 -4.76 116.67 118.83 1frt s ASP 53 Ca 0.49 2.08 -0.30 0.00 0.71 0.00 0.00 52.55 55.52 1frt s ASP 53 Cb -0.02 -2.60 -0.05 0.00 1.01 0.00 0.00 42.92 41.26 1frt s ASP 53 CO 0.33 -0.21 1.07 -0.22 0.21 0.00 0.00 175.17 176.35 1frt s LEU 54 N -1.92 4.40 0.00 1.23 2.96 -1.26 -4.77 118.68 119.31 1frt s LEU 54 Ca 0.49 1.85 0.00 0.00 -0.22 0.00 0.00 54.13 56.25 1frt s LEU 54 Cb -0.26 -3.58 0.00 0.00 0.50 0.00 0.00 46.19 42.86 1frt s LEU 54 CO 0.32 -0.31 0.00 -0.24 -1.32 0.00 0.00 176.35 174.80 1frt n SER 55 N 3.64 0.41 -3.80 3.68 2.88 -0.91 -5.03 113.62 114.49 1frt n SER 55 Ca 0.06 -0.57 -0.07 0.00 -1.33 0.00 0.00 58.87 56.96 1frt n SER 55 Cb 0.49 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.93 1frt n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1frt s PHE 56 N -1.28 -0.22 0.48 0.66 -0.12 -1.26 -1.90 117.98 114.34 1frt s PHE 56 Ca 0.00 -0.19 0.05 0.00 -0.05 0.00 0.00 56.93 56.74 1frt s PHE 56 Cb 0.00 0.68 -0.01 0.00 -0.63 0.00 0.00 43.02 43.06 1frt s PHE 56 CO 0.00 -1.14 0.22 -1.12 -0.05 0.00 0.00 175.22 173.13 1frt s SER 57 N -2.90 4.43 0.64 1.98 0.01 -0.73 -4.95 113.70 112.17 1frt s SER 57 Ca 0.10 -1.27 0.21 0.00 1.31 0.00 0.00 55.95 56.30 1frt s SER 57 Cb -0.05 0.06 1.13 0.00 0.21 0.00 0.00 66.02 67.37 1frt s SER 57 CO 0.04 -0.81 1.63 0.50 0.41 0.00 0.00 173.24 175.01 1frt h LYS 58 N 1.18 0.00 -0.54 12.44 3.64 -2.03 0.96 116.57 132.21 1frt h LYS 58 Ca -0.41 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.97 1frt h LYS 58 Cb 1.28 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.10 1frt h LYS 58 CO 0.67 0.00 0.00 -0.40 -2.27 0.00 0.00 179.45 177.45 1frt n ASP 59 N -2.71 4.05 0.00 4.20 5.75 -1.26 -4.97 116.55 121.60 1frt n ASP 59 Ca -0.01 -2.32 0.00 0.00 -0.01 0.00 0.00 54.79 52.45 1frt n ASP 59 Cb 0.54 -0.47 0.00 0.00 -1.03 0.00 0.00 41.12 40.16 1frt n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1frt n TRP 60 N 0.88 0.00 -1.89 2.11 7.02 0.33 -5.01 117.44 120.88 1frt n TRP 60 Ca 0.21 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.31 1frt n TRP 60 Cb 0.72 0.00 0.02 0.00 -2.42 0.00 0.00 31.31 29.64 1frt n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1frt s SER 61 N -0.56 5.60 0.53 -0.99 1.04 -1.26 -4.53 113.70 113.53 1frt s SER 61 Ca 0.00 2.70 -0.08 0.00 0.48 0.00 0.00 55.95 59.04 1frt s SER 61 Cb 0.00 -2.63 -0.04 0.00 0.10 0.00 0.00 66.02 63.45 1frt s SER 61 CO 0.00 -1.34 0.88 -0.36 0.98 0.00 0.00 173.24 173.40 1frt s PHE 62 N -1.33 3.58 -0.08 5.02 0.40 -0.39 -1.78 117.98 123.40 1frt s PHE 62 Ca 0.67 1.03 -0.20 0.00 -0.60 0.00 0.00 56.93 57.84 1frt s PHE 62 Cb -0.39 -2.48 0.04 0.00 0.51 0.00 0.00 43.02 40.70 1frt s PHE 62 CO 0.47 -0.42 0.46 1.52 0.70 0.00 0.00 175.22 177.95 1frt s TYR 63 N -2.87 -0.42 0.13 0.36 -0.85 -0.80 -1.51 117.35 111.40 1frt s TYR 63 Ca 0.51 0.83 -0.24 0.00 -0.52 0.00 0.00 57.07 57.65 1frt s TYR 63 Cb -0.11 0.20 0.07 0.00 0.38 0.00 0.00 41.96 42.51 1frt s TYR 63 CO 0.47 -0.40 0.62 -1.50 -1.52 0.00 0.00 175.55 173.21 1frt s ILE 64 N -0.77 0.00 -0.27 -3.49 2.07 -0.41 -2.14 121.20 116.19 1frt s ILE 64 Ca -0.08 0.00 0.03 0.00 -1.41 0.00 0.00 60.65 59.18 1frt s ILE 64 Cb -0.03 -1.00 0.06 0.00 0.13 0.00 0.00 42.46 41.62 1frt s ILE 64 CO 0.05 0.00 -0.08 -0.22 -1.91 0.00 0.00 174.94 172.78 1frt s LEU 65 N -2.58 3.65 0.09 8.50 2.96 -1.26 -2.22 118.68 127.82 1frt s LEU 65 Ca -0.00 -1.47 -0.16 0.00 -0.22 0.00 0.00 54.13 52.27 1frt s LEU 65 Cb -0.01 -1.58 -0.07 0.00 0.50 0.00 0.00 46.19 45.04 1frt s LEU 65 CO -0.10 -0.22 0.53 0.00 -1.32 0.00 0.00 176.35 175.24 1frt s ALA 66 N 1.10 3.60 0.25 5.97 0.00 -0.66 -1.59 121.76 130.43 1frt s ALA 66 Ca -0.06 -0.08 -0.22 0.00 0.00 0.00 0.00 51.96 51.60 1frt s ALA 66 Cb -0.20 -2.55 0.03 0.00 0.00 0.00 0.00 23.12 20.41 1frt s ALA 66 CO -0.05 0.44 0.70 -3.38 0.00 0.00 0.00 175.76 173.47 1frt s HIS 67 N -1.25 -0.27 -0.01 0.00 -0.00 -0.51 -1.25 115.29 112.00 1frt s HIS 67 Ca 0.32 -0.12 -0.30 0.00 -0.00 0.00 0.00 55.06 54.96 1frt s HIS 67 Cb -0.17 0.67 0.10 0.00 -0.00 0.00 0.00 32.58 33.18 1frt s HIS 67 CO 0.18 -1.13 1.08 -0.08 -0.00 0.00 0.00 174.74 174.79 1frt s THR 68 N -3.86 0.00 -0.01 -5.38 -1.32 -0.83 -1.63 115.64 102.61 1frt s THR 68 Ca 0.09 -0.24 -0.26 0.00 -1.21 0.00 0.00 61.69 60.07 1frt s THR 68 Cb -0.05 -1.52 -0.04 0.00 -1.51 0.00 0.00 72.50 69.38 1frt s THR 68 CO 0.02 0.00 0.81 -0.70 -2.21 0.00 0.00 174.62 172.54 1frt s GLU 69 N -2.83 4.50 0.11 7.08 2.56 -1.26 -0.06 118.70 128.79 1frt s GLU 69 Ca 0.10 1.11 -0.13 0.00 0.00 0.00 0.00 54.97 56.06 1frt s GLU 69 Cb 0.00 -3.43 0.02 0.00 2.00 0.00 0.00 34.13 32.73 1frt s GLU 69 CO -0.04 0.10 0.31 -0.59 -0.56 0.00 0.00 175.26 174.48 1frt s PHE 70 N 0.60 -0.05 -0.25 5.30 -0.71 -0.66 -4.86 117.98 117.34 1frt s PHE 70 Ca 0.42 -0.31 0.02 0.00 -1.04 0.00 0.00 56.93 56.02 1frt s PHE 70 Cb -0.20 0.12 0.06 0.00 -1.21 0.00 0.00 43.02 41.79 1frt s PHE 70 CO 0.23 -0.63 -0.09 0.99 -1.34 0.00 0.00 175.22 174.38 1frt s THR 71 N -3.81 1.98 0.49 -4.49 2.01 -1.26 -0.52 115.64 110.04 1frt s THR 71 Ca 0.04 -1.52 -0.23 0.00 0.31 0.00 0.00 61.69 60.29 1frt s THR 71 Cb 0.03 -2.14 -0.07 0.00 0.01 0.00 0.00 72.50 70.34 1frt s THR 71 CO -0.11 -0.06 1.25 -2.84 -0.69 0.00 0.00 174.62 172.16 1frt s PRO 72 N 1.19 3.56 0.34 4.92 0.02 -1.26 -4.78 135.00 138.99 1frt s PRO 72 Ca -0.08 1.98 0.03 0.00 0.02 0.00 0.00 61.00 62.95 1frt s PRO 72 Cb -0.20 -2.39 -0.04 0.00 0.02 0.00 0.00 34.50 31.89 1frt s PRO 72 CO -0.05 -0.78 0.11 0.95 -0.33 0.00 0.00 177.00 176.90 1frt s THR 73 N -1.43 0.72 0.10 0.99 -4.23 -1.26 -0.86 115.64 109.67 1frt s THR 73 Ca 0.66 -2.00 0.09 0.00 -1.18 0.00 0.00 61.69 59.25 1frt s THR 73 Cb -0.34 -2.56 -0.15 0.00 1.34 0.00 0.00 72.50 70.80 1frt s THR 73 CO 0.41 0.00 1.35 1.05 -0.54 0.00 0.00 174.62 176.89 1frt h GLU 74 N 2.06 0.00 0.00 3.99 4.11 -1.99 -3.38 114.58 119.36 1frt h GLU 74 Ca -0.37 0.00 -0.30 0.00 0.07 0.00 0.00 59.36 58.76 1frt h GLU 74 Cb 1.26 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.45 1frt h GLU 74 CO 0.60 0.88 -1.88 0.25 0.07 0.00 0.00 179.01 178.93 1frt n THR 75 N -3.39 1.48 -2.18 -1.06 -2.24 -1.26 -4.98 114.28 100.65 1frt n THR 75 Ca 0.00 -0.80 -0.42 0.00 -2.27 0.00 0.00 64.05 60.56 1frt n THR 75 Cb 0.87 -0.83 -0.03 0.00 -2.10 0.00 0.00 70.33 68.24 1frt n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1frt s ASP 76 N -5.86 6.81 -0.18 3.42 1.01 -1.26 -5.04 116.67 115.57 1frt s ASP 76 Ca -0.06 2.13 -0.16 0.00 0.71 0.00 0.00 52.55 55.17 1frt s ASP 76 Cb 0.08 -2.56 -0.04 0.00 1.01 0.00 0.00 42.92 41.41 1frt s ASP 76 CO 0.83 -0.76 0.42 -0.69 0.21 0.00 0.00 175.17 175.17 1frt s VAL 77 N 2.71 5.20 -0.08 -1.27 1.01 -1.26 -4.79 120.40 121.91 1frt s VAL 77 Ca 0.65 0.78 0.03 0.00 0.00 0.00 0.00 61.98 63.44 1frt s VAL 77 Cb -0.32 -3.75 -0.02 0.00 0.00 0.00 0.00 36.38 32.29 1frt s VAL 77 CO 0.26 0.27 -0.17 -0.31 0.00 0.00 0.00 175.10 175.16 1frt s TYR 78 N 1.10 2.67 0.21 5.22 2.02 -1.26 -0.05 117.35 127.25 1frt s TYR 78 Ca 0.21 -0.52 0.03 0.00 -0.37 0.00 0.00 57.07 56.42 1frt s TYR 78 Cb -0.15 -1.71 -0.01 0.00 -0.40 0.00 0.00 41.96 39.70 1frt s TYR 78 CO 0.08 -0.09 0.22 0.00 -1.57 0.00 0.00 175.55 174.19 1frt n ALA 79 N 2.97 0.21 -3.64 3.71 0.00 -0.92 0.12 120.51 122.97 1frt n ALA 79 Ca -0.18 -1.11 -0.25 0.00 0.00 0.00 0.00 53.44 51.90 1frt n ALA 79 Cb 0.52 0.90 -0.17 0.00 0.00 0.00 0.00 19.45 20.70 1frt n ALA 79 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1frt s ARG 81 N 2.12 4.00 -0.05 0.00 3.52 -0.74 -1.79 118.95 126.01 1frt s ARG 81 Ca 0.02 -0.00 0.02 0.00 -0.13 0.00 0.00 55.73 55.64 1frt s ARG 81 Cb -0.15 -3.34 0.02 0.00 -1.56 0.00 0.00 34.95 29.91 1frt s ARG 81 CO -0.08 0.44 -0.08 0.08 -0.81 0.00 0.00 175.30 174.85 1frt s VAL 82 N -0.11 0.83 -0.06 7.11 1.01 -0.69 -0.97 120.40 127.51 1frt s VAL 82 Ca 0.15 -0.30 0.04 0.00 0.00 0.00 0.00 61.98 61.87 1frt s VAL 82 Cb -0.13 -0.79 -0.02 0.00 0.00 0.00 0.00 36.38 35.44 1frt s VAL 82 CO 0.04 0.29 -0.17 -0.54 0.00 0.00 0.00 175.10 174.71 1frt s LYS 83 N 0.79 2.61 0.02 2.72 1.02 -0.94 -2.44 119.74 123.52 1frt s LYS 83 Ca -0.13 -0.76 -0.28 0.00 0.02 0.00 0.00 55.97 54.82 1frt s LYS 83 Cb -0.15 -2.34 0.07 0.00 -0.52 0.00 0.00 37.83 34.89 1frt s LYS 83 CO 0.02 0.51 0.65 -1.58 -0.92 0.00 0.00 175.35 174.03 1frt s HIS 84 N -0.44 -0.62 0.34 3.18 2.46 -1.26 -1.59 115.29 117.36 1frt s HIS 84 Ca 0.05 0.87 0.10 0.00 0.47 0.00 0.00 55.06 56.55 1frt s HIS 84 Cb -0.12 0.45 0.86 0.00 -0.13 0.00 0.00 32.58 33.65 1frt s HIS 84 CO 0.02 -0.68 1.78 -0.39 -2.47 0.00 0.00 174.74 173.00 1frt h VAL 85 N 2.69 0.66 0.00 0.89 -1.51 -1.96 0.19 116.25 117.21 1frt h VAL 85 Ca -0.29 -0.22 0.00 0.00 -1.23 0.00 0.00 66.70 64.96 1frt h VAL 85 Cb 1.19 -0.03 0.00 0.00 -2.13 0.00 0.00 31.29 30.32 1frt h VAL 85 CO 0.39 0.12 0.00 0.35 -1.23 0.00 0.00 177.57 177.19 1frt n THR 86 N -4.72 1.36 -3.73 7.19 -2.24 -1.26 -4.57 114.28 106.31 1frt n THR 86 Ca 0.23 0.35 -0.38 0.00 -2.27 0.00 0.00 64.05 61.99 1frt n THR 86 Cb 0.66 -1.21 -0.12 0.00 -2.10 0.00 0.00 70.33 67.55 1frt n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1frt s LEU 87 N -3.10 3.95 0.15 3.22 1.43 0.66 -4.97 118.68 120.02 1frt s LEU 87 Ca 0.04 -0.70 -0.12 0.00 -1.03 0.00 0.00 54.13 52.33 1frt s LEU 87 Cb 0.06 -1.91 0.01 0.00 0.03 0.00 0.00 46.19 44.38 1frt s LEU 87 CO 0.17 -0.20 1.57 0.50 0.23 0.00 0.00 176.35 178.62 1frt h LYS 88 N 8.27 0.90 -6.43 1.70 3.64 -1.83 -3.43 116.57 119.40 1frt h LYS 88 Ca -0.31 -0.33 -0.63 0.00 -1.27 0.00 0.00 60.65 58.11 1frt h LYS 88 Cb 1.13 -0.06 -0.25 0.00 -0.41 0.00 0.00 32.23 32.64 1frt h LYS 88 CO 0.61 0.98 -0.86 -1.21 -2.27 0.00 0.00 179.45 176.70 1frt s GLU 89 N -4.86 1.52 0.98 1.90 2.02 -1.26 -5.13 118.70 113.87 1frt s GLU 89 Ca -0.12 -1.07 -0.11 0.00 0.02 0.00 0.00 54.97 53.69 1frt s GLU 89 Cb 0.12 -1.71 0.17 0.00 0.10 0.00 0.00 34.13 32.80 1frt s GLU 89 CO 0.84 0.43 1.03 -2.30 0.02 0.00 0.00 175.26 175.28 1frt n PRO 90 N 1.65 -0.89 -4.54 0.39 -0.02 -1.26 -5.01 135.00 125.31 1frt n PRO 90 Ca -0.17 -0.20 -0.34 0.00 -2.02 0.00 0.00 63.50 60.77 1frt n PRO 90 Cb 0.53 -2.28 -0.12 0.00 -0.02 0.00 0.00 33.50 31.61 1frt n PRO 90 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 1frt s LYS 91 N -4.48 3.41 -0.15 -0.52 1.02 -1.02 -5.00 119.74 113.01 1frt s LYS 91 Ca 0.66 -0.56 0.00 0.00 0.02 0.00 0.00 55.97 56.09 1frt s LYS 91 Cb -0.23 -2.78 -0.01 0.00 -0.52 0.00 0.00 37.83 34.30 1frt s LYS 91 CO 0.60 0.33 -0.14 0.99 -0.92 0.00 0.00 175.35 176.21 1frt s THR 92 N 0.10 2.79 -0.13 2.17 2.01 -1.26 -1.71 115.64 119.61 1frt s THR 92 Ca -0.02 -0.73 0.03 0.00 0.31 0.00 0.00 61.69 61.27 1frt s THR 92 Cb -0.14 -2.18 0.01 0.00 0.01 0.00 0.00 72.50 70.20 1frt s THR 92 CO 0.03 0.52 -0.22 -0.69 -0.69 0.00 0.00 174.62 173.56 1frt s VAL 93 N 0.68 2.06 0.12 3.82 1.01 -0.74 -4.96 120.40 122.39 1frt s VAL 93 Ca -0.07 -0.99 -0.19 0.00 0.00 0.00 0.00 61.98 60.73 1frt s VAL 93 Cb -0.16 -1.81 -0.07 0.00 0.00 0.00 0.00 36.38 34.34 1frt s VAL 93 CO 0.02 0.55 0.61 -0.89 0.00 0.00 0.00 175.10 175.40 1frt s THR 94 N 0.71 4.69 0.08 3.92 2.01 -1.26 -1.23 115.64 124.56 1frt s THR 94 Ca -0.10 1.22 -0.31 0.00 0.31 0.00 0.00 61.69 62.82 1frt s THR 94 Cb -0.16 -3.90 -0.08 0.00 0.01 0.00 0.00 72.50 68.37 1frt s THR 94 CO 0.00 0.45 1.56 0.86 -0.69 0.00 0.00 174.62 176.80 1frt s TRP 95 N -1.23 2.73 -0.37 4.92 -0.00 0.12 -4.90 118.94 120.20 1frt s TRP 95 Ca 0.33 0.55 -0.11 0.00 -0.00 0.00 0.00 56.10 56.87 1frt s TRP 95 Cb -0.19 -3.87 0.03 0.00 -0.00 0.00 0.00 33.47 29.44 1frt s TRP 95 CO 0.20 -3.35 0.21 0.34 -0.00 0.00 0.00 176.95 174.35 1frt s ASP 96 N 1.90 5.74 0.34 5.86 2.15 -1.26 -4.88 116.67 126.52 1frt s ASP 96 Ca 0.70 -0.97 0.17 0.00 0.43 0.00 0.00 52.55 52.88 1frt s ASP 96 Cb -0.39 -2.03 0.95 0.00 -0.30 0.00 0.00 42.92 41.15 1frt s ASP 96 CO 0.31 -0.38 1.48 0.03 -0.17 0.00 0.00 175.17 176.43 1frt h ARG 97 N 8.44 0.00 -0.01 4.34 3.08 -1.95 -2.13 114.38 126.15 1frt h ARG 97 Ca -0.26 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.79 1frt h ARG 97 Cb 1.11 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.16 1frt h ARG 97 CO 0.67 0.00 -0.35 -0.25 -1.07 0.00 0.00 179.97 178.97 1frt n ASP 98 N -2.17 1.01 0.00 7.04 8.00 -1.26 -4.91 116.55 124.26 1frt n ASP 98 Ca -0.01 -0.83 0.08 0.00 0.71 0.00 0.00 54.79 54.74 1frt n ASP 98 Cb 0.20 0.21 0.45 0.00 -0.02 0.00 0.00 41.12 41.97 1frt n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61