#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jpf s GLN 2 N 0.00 1.43 -0.15 9.51 -0.21 -1.26 -4.81 119.66 124.17 1jpf s GLN 2 Ca 0.00 -1.11 -0.01 0.00 0.02 0.00 0.00 55.36 54.26 1jpf s GLN 2 Cb 0.00 -1.67 -0.01 0.00 1.00 0.00 0.00 33.01 32.33 1jpf s GLN 2 CO 0.00 0.41 -0.12 0.15 -2.12 0.00 0.00 175.29 173.61 1jpf s LYS 3 N -1.54 3.36 0.13 2.91 1.02 -0.97 -4.96 119.74 119.69 1jpf s LYS 3 Ca 0.10 -0.68 -0.30 0.00 0.02 0.00 0.00 55.97 55.10 1jpf s LYS 3 Cb -0.10 -2.69 -0.07 0.00 -0.52 0.00 0.00 37.83 34.45 1jpf s LYS 3 CO 0.03 0.11 1.12 0.99 -0.92 0.00 0.00 175.35 176.69 1jpf s THR 4 N 0.61 3.99 0.50 2.17 2.01 -1.26 -2.56 115.64 121.10 1jpf s THR 4 Ca -0.07 1.59 -0.22 0.00 0.31 0.00 0.00 61.69 63.30 1jpf s THR 4 Cb -0.15 -4.02 -0.06 0.00 0.01 0.00 0.00 72.50 68.28 1jpf s THR 4 CO 0.03 0.21 1.20 -2.16 -0.69 0.00 0.00 174.62 173.22 1jpf s PRO 5 N 0.19 3.49 -0.00 4.92 0.04 -1.26 -4.51 135.00 137.87 1jpf s PRO 5 Ca 0.53 1.85 -0.02 0.00 0.04 0.00 0.00 61.00 63.39 1jpf s PRO 5 Cb -0.29 -2.26 -0.04 0.00 0.04 0.00 0.00 34.50 31.95 1jpf s PRO 5 CO 0.33 -0.80 0.17 -0.65 0.04 0.00 0.00 177.00 176.09 1jpf s GLN 6 N -2.90 3.40 -0.04 4.56 -0.21 0.35 -4.94 119.66 119.87 1jpf s GLN 6 Ca 0.68 -0.35 0.00 0.00 0.02 0.00 0.00 55.36 55.72 1jpf s GLN 6 Cb -0.30 -3.07 0.02 0.00 1.00 0.00 0.00 33.01 30.66 1jpf s GLN 6 CO 0.36 0.67 -0.02 0.42 -2.12 0.00 0.00 175.29 174.60 1jpf s ILE 7 N -1.32 0.36 -0.07 1.08 1.01 -1.26 -1.55 121.20 119.44 1jpf s ILE 7 Ca 0.27 0.01 0.05 0.00 0.00 0.00 0.00 60.65 60.98 1jpf s ILE 7 Cb -0.13 -0.44 -0.00 0.00 0.01 0.00 0.00 42.46 41.90 1jpf s ILE 7 CO 0.19 0.20 -0.21 -1.10 0.00 0.00 0.00 174.94 174.02 1jpf s GLN 8 N 1.18 2.37 -0.15 2.79 -0.21 -0.40 -5.00 119.66 120.24 1jpf s GLN 8 Ca -0.07 -0.75 0.01 0.00 0.02 0.00 0.00 55.36 54.57 1jpf s GLN 8 Cb -0.14 -1.93 0.02 0.00 1.00 0.00 0.00 33.01 31.96 1jpf s GLN 8 CO -0.02 0.24 -0.19 0.08 -2.12 0.00 0.00 175.29 173.29 1jpf s VAL 9 N 0.14 1.89 0.25 1.09 1.01 -1.26 -0.83 120.40 122.70 1jpf s VAL 9 Ca -0.10 -0.85 -0.21 0.00 0.00 0.00 0.00 61.98 60.83 1jpf s VAL 9 Cb -0.15 -1.71 0.03 0.00 0.00 0.00 0.00 36.38 34.55 1jpf s VAL 9 CO 0.05 0.51 0.69 -0.72 0.00 0.00 0.00 175.10 175.63 1jpf s TYR 10 N 1.18 -0.24 0.03 5.22 1.13 -0.41 -4.45 117.35 119.81 1jpf s TYR 10 Ca 0.01 -0.17 -0.02 0.00 -1.41 0.00 0.00 57.07 55.48 1jpf s TYR 10 Cb -0.14 0.66 -0.04 0.00 -1.10 0.00 0.00 41.96 41.34 1jpf s TYR 10 CO -0.08 -1.15 0.21 -1.54 -2.51 0.00 0.00 175.55 170.48 1jpf s SER 11 N -2.89 6.38 0.11 -0.18 1.04 -1.26 0.11 113.70 117.01 1jpf s SER 11 Ca 0.09 0.35 -0.20 0.00 0.48 0.00 0.00 55.95 56.67 1jpf s SER 11 Cb -0.05 -2.00 -0.09 0.00 0.10 0.00 0.00 66.02 63.99 1jpf s SER 11 CO 0.03 0.21 1.73 -0.09 0.98 0.00 0.00 173.24 176.10 1jpf h ARG 12 N 3.47 0.23 -6.32 4.02 2.43 -1.12 -3.44 114.38 113.64 1jpf h ARG 12 Ca -0.47 -0.02 -0.61 0.00 -0.81 0.00 0.00 59.98 58.07 1jpf h ARG 12 Cb 1.18 -0.05 -0.11 0.00 -0.42 0.00 0.00 29.97 30.57 1jpf h ARG 12 CO 0.72 0.19 -0.65 -1.01 -1.51 0.00 0.00 179.97 177.72 1jpf s HIS 13 N -6.00 2.90 0.27 2.20 3.76 -1.26 -5.05 115.29 112.11 1jpf s HIS 13 Ca -0.13 -0.11 -0.30 0.00 -0.15 0.00 0.00 55.06 54.36 1jpf s HIS 13 Cb 0.08 -1.41 -0.13 0.00 1.11 0.00 0.00 32.58 32.23 1jpf s HIS 13 CO 0.69 0.51 1.46 -0.35 -0.85 0.00 0.00 174.74 176.20 1jpf n PRO 14 N -0.07 2.29 -2.40 8.40 -0.04 -1.26 -4.89 135.00 137.03 1jpf n PRO 14 Ca -0.10 0.81 -0.41 0.00 -0.04 0.00 0.00 63.50 63.77 1jpf n PRO 14 Cb 0.55 -2.50 -0.04 0.00 -0.04 0.00 0.00 33.50 31.47 1jpf n PRO 14 CO 0.00 0.00 0.00 -1.25 -0.04 0.00 0.00 175.50 174.21 1jpf s PRO 15 N -0.67 4.52 -0.09 0.54 0.04 -1.26 -5.07 135.00 133.01 1jpf s PRO 15 Ca 0.65 1.85 -0.02 0.00 0.04 0.00 0.00 61.00 63.52 1jpf s PRO 15 Cb -0.58 -3.24 0.03 0.00 0.04 0.00 0.00 34.50 30.75 1jpf s PRO 15 CO 0.51 -0.03 0.01 -1.21 0.04 0.00 0.00 177.00 176.33 1jpf s GLU 16 N -0.43 0.54 0.15 4.56 2.02 -1.26 -5.11 118.70 119.17 1jpf s GLU 16 Ca 0.51 0.05 -0.34 0.00 0.02 0.00 0.00 54.97 55.20 1jpf s GLU 16 Cb -0.32 -1.14 -0.15 0.00 0.10 0.00 0.00 34.13 32.63 1jpf s GLU 16 CO 0.37 -0.37 1.49 0.09 0.02 0.00 0.00 175.26 176.87 1jpf n ASN 17 N 5.15 2.67 0.00 -0.19 3.02 -1.26 -1.19 115.26 123.46 1jpf n ASN 17 Ca -0.07 1.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.58 1jpf n ASN 17 Cb 0.50 -1.37 0.00 0.00 -0.61 0.00 0.00 39.78 38.30 1jpf n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jpf n GLY 18 N 3.03 0.95 3.58 7.41 0.00 0.05 -4.98 105.19 115.24 1jpf n GLY 18 Ca 0.17 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.85 1jpf n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1jpf s LYS 19 N -0.75 3.68 0.42 1.61 2.36 -0.33 -4.98 119.74 121.74 1jpf s LYS 19 Ca 0.00 -0.44 -0.26 0.00 -2.55 0.00 0.00 55.97 52.73 1jpf s LYS 19 Cb 0.00 -3.00 -0.10 0.00 -1.05 0.00 0.00 37.83 33.68 1jpf s LYS 19 CO 0.00 0.33 1.29 -2.30 1.55 0.00 0.00 175.35 176.21 1jpf n PRO 20 N 3.30 1.97 -2.24 4.03 -0.02 -1.26 -4.10 135.00 136.68 1jpf n PRO 20 Ca -0.17 0.70 -0.04 0.00 -2.02 0.00 0.00 63.50 61.96 1jpf n PRO 20 Cb 0.53 -2.40 0.00 0.00 -0.02 0.00 0.00 33.50 31.60 1jpf n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1jpf n ASN 21 N 0.19 -0.72 -4.17 2.55 2.85 -0.34 -5.00 115.26 110.63 1jpf n ASN 21 Ca 0.06 -1.66 -0.29 0.00 -0.11 0.00 0.00 54.58 52.59 1jpf n ASN 21 Cb 0.40 1.24 -0.16 0.00 1.24 0.00 0.00 39.78 42.49 1jpf n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1jpf s ILE 22 N -2.63 1.68 -0.20 -1.44 -1.09 -1.26 -2.14 121.20 114.13 1jpf s ILE 22 Ca 0.08 -0.83 -0.08 0.00 -2.23 0.00 0.00 60.65 57.59 1jpf s ILE 22 Cb -0.01 -1.45 -0.04 0.00 -1.58 0.00 0.00 42.46 39.38 1jpf s ILE 22 CO 0.06 0.48 0.09 -0.22 -1.23 0.00 0.00 174.94 174.11 1jpf s LEU 23 N 0.18 3.91 0.02 2.97 2.96 0.11 -0.43 118.68 128.41 1jpf s LEU 23 Ca -0.10 0.10 0.03 0.00 -0.22 0.00 0.00 54.13 53.95 1jpf s LEU 23 Cb -0.14 -2.00 -0.04 0.00 0.50 0.00 0.00 46.19 44.51 1jpf s LEU 23 CO 0.05 0.15 -0.04 0.20 -1.32 0.00 0.00 176.35 175.39 1jpf s ASN 24 N 0.51 4.84 -0.30 3.68 0.01 0.30 -1.36 114.94 122.62 1jpf s ASN 24 Ca 0.05 -0.11 -0.01 0.00 -0.71 0.00 0.00 52.86 52.07 1jpf s ASN 24 Cb -0.12 -1.17 0.10 0.00 0.41 0.00 0.00 41.25 40.46 1jpf s ASN 24 CO 0.00 0.26 0.10 0.00 -1.51 0.00 0.00 177.10 175.95 1jpf s TYR 26 N 1.69 3.21 -0.20 0.00 5.04 -0.01 -0.89 117.35 126.19 1jpf s TYR 26 Ca 0.09 -0.21 -0.03 0.00 -2.44 0.00 0.00 57.07 54.48 1jpf s TYR 26 Cb -0.17 -2.66 -0.01 0.00 0.35 0.00 0.00 41.96 39.46 1jpf s TYR 26 CO -0.25 -0.49 -0.05 0.08 -1.34 0.00 0.00 175.55 173.49 1jpf s VAL 27 N 1.93 3.46 0.34 3.14 1.01 -0.66 -1.27 120.40 128.35 1jpf s VAL 27 Ca 0.10 -0.48 0.05 0.00 0.00 0.00 0.00 61.98 61.65 1jpf s VAL 27 Cb -0.17 -2.55 -0.03 0.00 0.00 0.00 0.00 36.38 33.63 1jpf s VAL 27 CO 0.12 0.45 0.21 0.42 0.00 0.00 0.00 175.10 176.29 1jpf s THR 28 N 1.11 0.22 -1.59 3.92 -4.23 -0.60 -0.94 115.64 113.53 1jpf s THR 28 Ca 0.01 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.52 1jpf s THR 28 Cb -0.15 -2.45 0.00 0.00 1.34 0.00 0.00 72.50 71.24 1jpf s THR 28 CO -0.00 0.00 0.00 1.67 -0.54 0.00 0.00 174.62 175.75 1jpf n GLN 29 N -0.68 -1.31 -4.28 3.99 -0.06 -0.78 -0.50 117.38 113.76 1jpf n GLN 29 Ca 0.02 0.92 -0.24 0.00 -2.00 0.00 0.00 57.00 55.71 1jpf n GLN 29 Cb 0.64 -5.30 -0.08 0.00 -4.06 0.00 0.00 30.24 21.44 1jpf n GLN 29 CO 0.00 0.00 0.00 -0.59 -0.20 0.00 0.00 177.06 176.27 1jpf s PHE 30 N -2.78 2.61 -0.28 3.69 -0.12 -1.13 -4.19 117.98 115.78 1jpf s PHE 30 Ca 0.00 -0.35 -0.20 0.00 -0.05 0.00 0.00 56.93 56.33 1jpf s PHE 30 Cb 0.00 -1.40 0.11 0.00 -0.63 0.00 0.00 43.02 41.10 1jpf s PHE 30 CO 0.00 0.51 0.87 -1.58 -0.05 0.00 0.00 175.22 174.97 1jpf s HIS 31 N -2.43 -0.71 1.23 3.49 2.46 -1.06 -1.29 115.29 116.98 1jpf s HIS 31 Ca 0.34 1.55 -0.17 0.00 0.47 0.00 0.00 55.06 57.25 1jpf s HIS 31 Cb -0.03 0.41 0.30 0.00 -0.13 0.00 0.00 32.58 33.13 1jpf s HIS 31 CO 0.20 -0.35 1.02 -2.14 -2.47 0.00 0.00 174.74 171.00 1jpf s PRO 32 N 0.89 -1.45 0.37 2.88 0.02 -1.26 -2.28 135.00 134.16 1jpf s PRO 32 Ca -0.04 0.43 0.19 0.00 0.02 0.00 0.00 61.00 61.60 1jpf s PRO 32 Cb -0.05 -1.52 0.63 0.00 0.02 0.00 0.00 34.50 33.57 1jpf s PRO 32 CO -0.10 -3.97 1.71 -1.00 -0.33 0.00 0.00 177.00 173.30 1jpf h PRO 33 N -2.79 0.00 -6.68 5.54 0.13 -2.00 -3.44 132.00 122.77 1jpf h PRO 33 Ca -0.53 0.00 -0.52 0.00 -0.87 0.00 0.00 66.00 64.07 1jpf h PRO 33 Cb 1.33 0.00 0.06 0.00 0.13 0.00 0.00 31.00 32.52 1jpf h PRO 33 CO 0.43 0.38 0.87 -1.58 -0.23 0.00 0.00 178.00 177.88 1jpf s HIS 34 N -3.54 2.98 0.03 1.56 2.46 -1.26 -4.96 115.29 112.56 1jpf s HIS 34 Ca 0.00 0.70 -0.26 0.00 0.47 0.00 0.00 55.06 55.97 1jpf s HIS 34 Cb 0.11 -3.96 0.06 0.00 -0.13 0.00 0.00 32.58 28.66 1jpf s HIS 34 CO 0.69 -3.42 0.60 -1.50 -2.47 0.00 0.00 174.74 168.64 1jpf s ILE 35 N 0.70 0.01 -0.10 0.89 2.07 -1.26 -4.71 121.20 118.79 1jpf s ILE 35 Ca 0.67 -0.10 0.01 0.00 -1.41 0.00 0.00 60.65 59.83 1jpf s ILE 35 Cb -0.45 -0.98 0.02 0.00 0.13 0.00 0.00 42.46 41.18 1jpf s ILE 35 CO 0.37 -0.05 -0.11 -1.61 -1.91 0.00 0.00 174.94 171.62 1jpf s GLU 36 N -2.18 1.82 -0.06 3.50 2.02 -0.73 -5.02 118.70 118.06 1jpf s GLU 36 Ca -0.06 -0.40 0.05 0.00 0.02 0.00 0.00 54.97 54.57 1jpf s GLU 36 Cb -0.01 -1.67 -0.00 0.00 0.10 0.00 0.00 34.13 32.55 1jpf s GLU 36 CO 0.01 -0.14 -0.20 0.42 0.02 0.00 0.00 175.26 175.36 1jpf s ILE 37 N 1.26 1.71 0.03 -1.63 1.01 -1.26 -0.55 121.20 121.76 1jpf s ILE 37 Ca -0.03 -0.86 0.06 0.00 0.00 0.00 0.00 60.65 59.82 1jpf s ILE 37 Cb -0.14 -1.47 -0.02 0.00 0.01 0.00 0.00 42.46 40.84 1jpf s ILE 37 CO -0.04 0.48 -0.18 -1.10 0.00 0.00 0.00 174.94 174.10 1jpf s GLN 38 N 0.06 1.27 -0.11 2.79 -0.21 0.19 -4.98 119.66 118.67 1jpf s GLN 38 Ca -0.07 -0.81 0.02 0.00 0.02 0.00 0.00 55.36 54.53 1jpf s GLN 38 Cb -0.14 -1.32 -0.01 0.00 1.00 0.00 0.00 33.01 32.55 1jpf s GLN 38 CO 0.04 0.34 -0.18 -1.64 -2.12 0.00 0.00 175.29 171.73 1jpf s MET 39 N -0.96 3.18 0.05 2.91 -1.94 -1.26 0.34 119.30 121.62 1jpf s MET 39 Ca 0.06 -0.77 0.09 0.00 -1.71 0.00 0.00 55.69 53.36 1jpf s MET 39 Cb -0.08 -2.47 -0.03 0.00 2.01 0.00 0.00 34.83 34.26 1jpf s MET 39 CO 0.01 0.23 -0.25 -0.51 -0.01 0.00 0.00 175.02 174.49 1jpf s LEU 40 N 0.27 2.17 -0.24 -0.03 1.43 0.17 -0.18 118.68 122.27 1jpf s LEU 40 Ca -0.13 -0.58 0.00 0.00 -1.03 0.00 0.00 54.13 52.40 1jpf s LEU 40 Cb -0.16 -1.20 0.04 0.00 0.03 0.00 0.00 46.19 44.89 1jpf s LEU 40 CO 0.07 0.23 -0.11 -0.75 0.23 0.00 0.00 176.35 176.02 1jpf s LYS 41 N -1.26 2.67 -1.49 1.70 2.20 -0.28 -1.12 119.74 122.17 1jpf s LYS 41 Ca 0.11 -1.07 -0.12 0.00 -0.36 0.00 0.00 55.97 54.53 1jpf s LYS 41 Cb -0.10 -2.87 0.07 0.00 -1.51 0.00 0.00 37.83 33.43 1jpf s LYS 41 CO 0.02 -0.42 0.97 0.09 -0.36 0.00 0.00 175.35 175.65 1jpf n ASN 42 N 4.58 -4.49 -0.34 1.43 3.02 0.45 -1.51 115.26 118.41 1jpf n ASN 42 Ca -0.17 -0.76 -0.04 0.00 -0.03 0.00 0.00 54.58 53.58 1jpf n ASN 42 Cb 0.46 -4.02 -0.02 0.00 -0.61 0.00 0.00 39.78 35.59 1jpf n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jpf n GLY 43 N -1.71 0.68 3.21 7.41 0.00 -1.26 -5.01 105.19 108.51 1jpf n GLY 43 Ca -0.01 -0.32 -0.33 0.00 0.00 0.00 0.00 46.02 45.37 1jpf n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1jpf s LYS 44 N -1.80 3.09 0.19 1.61 2.47 -0.57 -5.06 119.74 119.67 1jpf s LYS 44 Ca 0.00 -0.82 -0.33 0.00 -1.56 0.00 0.00 55.97 53.26 1jpf s LYS 44 Cb 0.00 -2.47 -0.14 0.00 -1.46 0.00 0.00 37.83 33.76 1jpf s LYS 44 CO 0.00 0.04 1.48 1.17 0.16 0.00 0.00 175.35 178.20 1jpf n LYS 45 N 3.95 2.01 -2.88 4.03 4.81 -1.26 -1.12 118.16 127.69 1jpf n LYS 45 Ca -0.19 0.72 -0.41 0.00 -0.87 0.00 0.00 58.31 57.55 1jpf n LYS 45 Cb 0.52 -2.43 -0.04 0.00 0.02 0.00 0.00 35.03 33.10 1jpf n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1jpf s ILE 46 N 0.47 4.91 0.12 3.15 1.01 0.74 -4.84 121.20 126.75 1jpf s ILE 46 Ca 0.75 1.68 -0.24 0.00 0.00 0.00 0.00 60.65 62.84 1jpf s ILE 46 Cb -0.69 -4.15 -0.06 0.00 0.01 0.00 0.00 42.46 37.56 1jpf s ILE 46 CO 0.43 0.09 1.42 1.55 0.00 0.00 0.00 174.94 178.43 1jpf h PRO 47 N 7.11 -0.08 -2.64 2.79 0.13 -1.91 -3.33 132.00 134.07 1jpf h PRO 47 Ca -0.34 0.01 -0.73 0.00 -0.87 0.00 0.00 66.00 64.07 1jpf h PRO 47 Cb 1.16 0.02 -0.33 0.00 0.13 0.00 0.00 31.00 31.98 1jpf h PRO 47 CO 0.81 -0.05 0.29 1.63 -0.23 0.00 0.00 178.00 180.45 1jpf n LYS 48 N -4.74 3.81 -2.79 0.86 5.02 -1.26 -5.00 118.16 114.06 1jpf n LYS 48 Ca 0.00 -4.61 -0.42 0.00 -2.02 0.00 0.00 58.31 51.26 1jpf n LYS 48 Cb 0.22 -2.42 -0.03 0.00 -0.02 0.00 0.00 35.03 32.77 1jpf n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1jpf s VAL 49 N -2.73 4.65 0.34 -0.18 1.01 -1.25 -4.71 120.40 117.52 1jpf s VAL 49 Ca 0.34 1.46 -0.19 0.00 0.00 0.00 0.00 61.98 63.59 1jpf s VAL 49 Cb 0.09 -4.29 -0.10 0.00 0.00 0.00 0.00 36.38 32.09 1jpf s VAL 49 CO 0.06 -0.37 0.84 -1.61 0.00 0.00 0.00 175.10 174.02 1jpf s GLU 50 N 3.31 4.21 -0.11 2.72 0.41 -0.07 -4.90 118.70 124.27 1jpf s GLU 50 Ca 0.39 0.95 0.02 0.00 -0.41 0.00 0.00 54.97 55.93 1jpf s GLU 50 Cb -0.13 -2.48 0.01 0.00 -1.78 0.00 0.00 34.13 29.75 1jpf s GLU 50 CO 0.14 0.15 -0.18 1.41 -0.49 0.00 0.00 175.26 176.29 1jpf s MET 51 N -2.73 2.50 1.03 1.61 1.75 -1.26 -1.59 119.30 120.61 1jpf s MET 51 Ca 0.54 -0.67 -0.13 0.00 -1.25 0.00 0.00 55.69 54.18 1jpf s MET 51 Cb -0.12 -2.02 0.21 0.00 2.84 0.00 0.00 34.83 35.73 1jpf s MET 51 CO 0.18 0.02 1.10 -1.54 -0.65 0.00 0.00 175.02 174.12 1jpf s SER 52 N 0.75 2.33 0.64 1.11 1.04 0.22 -5.00 113.70 114.79 1jpf s SER 52 Ca -0.11 1.09 -0.12 0.00 0.48 0.00 0.00 55.95 57.29 1jpf s SER 52 Cb -0.16 -1.71 -0.02 0.00 0.10 0.00 0.00 66.02 64.23 1jpf s SER 52 CO 0.02 -3.30 1.04 -1.81 0.98 0.00 0.00 173.24 170.17 1jpf s ASP 53 N -3.52 5.80 0.39 7.02 1.01 -1.26 -4.67 116.67 121.44 1jpf s ASP 53 Ca 0.66 1.61 -0.24 0.00 0.71 0.00 0.00 52.55 55.29 1jpf s ASP 53 Cb -0.18 -2.50 -0.09 0.00 1.01 0.00 0.00 42.92 41.16 1jpf s ASP 53 CO 0.57 -1.16 1.01 -0.04 0.21 0.00 0.00 175.17 175.76 1jpf s MET 54 N -4.77 4.26 0.32 8.23 -1.94 -1.26 -4.67 119.30 119.47 1jpf s MET 54 Ca 0.59 1.40 -0.03 0.00 -1.71 0.00 0.00 55.69 55.93 1jpf s MET 54 Cb -0.13 -2.53 -0.00 0.00 2.01 0.00 0.00 34.83 34.17 1jpf s MET 54 CO 0.48 -0.03 0.43 -1.12 -0.01 0.00 0.00 175.02 174.77 1jpf s SER 55 N -1.69 0.76 0.03 3.03 0.01 -0.85 -5.03 113.70 109.97 1jpf s SER 55 Ca 0.57 -1.42 -0.07 0.00 1.31 0.00 0.00 55.95 56.34 1jpf s SER 55 Cb -0.19 0.62 -0.00 0.00 0.21 0.00 0.00 66.02 66.66 1jpf s SER 55 CO 0.24 -1.22 0.13 0.72 0.41 0.00 0.00 173.24 173.51 1jpf s PHE 56 N -3.31 0.12 0.50 2.43 -0.12 -1.26 -0.99 117.98 115.35 1jpf s PHE 56 Ca 0.31 -0.34 0.07 0.00 -0.05 0.00 0.00 56.93 56.92 1jpf s PHE 56 Cb 0.00 -0.09 0.04 0.00 -0.63 0.00 0.00 43.02 42.35 1jpf s PHE 56 CO 0.18 -0.35 0.68 -1.54 -0.05 0.00 0.00 175.22 174.15 1jpf s SER 57 N -1.85 5.38 0.66 1.98 1.04 -0.33 -4.95 113.70 115.61 1jpf s SER 57 Ca -0.09 -0.51 0.28 0.00 0.48 0.00 0.00 55.95 56.12 1jpf s SER 57 Cb -0.04 -0.35 1.53 0.00 0.10 0.00 0.00 66.02 67.27 1jpf s SER 57 CO -0.02 -1.04 1.87 0.11 0.98 0.00 0.00 173.24 175.14 1jpf h LYS 58 N 0.37 0.00 -0.63 4.02 1.57 -2.02 0.50 116.57 120.38 1jpf h LYS 58 Ca -0.37 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.41 1jpf h LYS 58 Cb 1.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.59 1jpf h LYS 58 CO 0.44 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 178.92 1jpf n ASP 59 N -2.95 3.79 0.00 0.86 5.68 -1.26 -4.92 116.55 117.75 1jpf n ASP 59 Ca -0.01 -2.36 0.00 0.00 -0.50 0.00 0.00 54.79 51.92 1jpf n ASP 59 Cb 0.44 -0.51 0.00 0.00 -1.14 0.00 0.00 41.12 39.91 1jpf n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1jpf n TRP 60 N 0.78 0.00 -1.99 2.11 7.02 0.17 -5.01 117.44 120.53 1jpf n TRP 60 Ca 0.20 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.30 1jpf n TRP 60 Cb 0.73 -0.09 0.02 0.00 -2.42 0.00 0.00 31.31 29.55 1jpf n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1jpf s SER 61 N -1.63 5.65 0.39 -0.99 1.04 -1.25 -4.60 113.70 112.30 1jpf s SER 61 Ca 0.00 2.57 -0.06 0.00 0.48 0.00 0.00 55.95 58.94 1jpf s SER 61 Cb 0.00 -2.62 -0.05 0.00 0.10 0.00 0.00 66.02 63.45 1jpf s SER 61 CO 0.00 -1.30 0.68 -0.36 0.98 0.00 0.00 173.24 173.25 1jpf s PHE 62 N -1.41 3.50 0.09 5.02 0.40 -0.41 -1.19 117.98 123.98 1jpf s PHE 62 Ca 0.68 0.77 -0.10 0.00 -0.60 0.00 0.00 56.93 57.68 1jpf s PHE 62 Cb -0.35 -2.23 0.01 0.00 0.51 0.00 0.00 43.02 40.95 1jpf s PHE 62 CO 0.42 -0.05 0.23 1.52 0.70 0.00 0.00 175.22 178.04 1jpf s TYR 63 N -2.39 0.08 0.12 0.36 1.13 -0.16 -1.87 117.35 114.63 1jpf s TYR 63 Ca 0.47 -0.48 -0.24 0.00 -1.41 0.00 0.00 57.07 55.40 1jpf s TYR 63 Cb -0.10 0.00 0.08 0.00 -1.10 0.00 0.00 41.96 40.84 1jpf s TYR 63 CO 0.36 -0.57 0.65 -1.50 -2.51 0.00 0.00 175.55 171.98 1jpf s ILE 64 N -3.82 0.00 -0.14 -3.49 2.07 -0.12 -2.00 121.20 113.70 1jpf s ILE 64 Ca 0.04 0.00 -0.00 0.00 -1.41 0.00 0.00 60.65 59.28 1jpf s ILE 64 Cb 0.04 -1.00 0.03 0.00 0.13 0.00 0.00 42.46 41.66 1jpf s ILE 64 CO -0.11 0.00 -0.08 -0.22 -1.91 0.00 0.00 174.94 172.62 1jpf s LEU 65 N -2.65 1.49 0.02 8.50 2.96 -1.26 -1.65 118.68 126.09 1jpf s LEU 65 Ca 0.01 -0.51 -0.00 0.00 -0.22 0.00 0.00 54.13 53.41 1jpf s LEU 65 Cb -0.01 -0.94 -0.04 0.00 0.50 0.00 0.00 46.19 45.70 1jpf s LEU 65 CO -0.12 -0.14 0.12 0.00 -1.32 0.00 0.00 176.35 174.89 1jpf s ALA 66 N 1.63 3.71 0.11 5.97 0.00 -0.07 -0.61 121.76 132.49 1jpf s ALA 66 Ca 0.03 -0.87 -0.19 0.00 0.00 0.00 0.00 51.96 50.93 1jpf s ALA 66 Cb -0.14 -1.65 0.05 0.00 0.00 0.00 0.00 23.12 21.38 1jpf s ALA 66 CO -0.08 0.73 0.46 -3.38 0.00 0.00 0.00 175.76 173.49 1jpf s HIS 67 N -1.29 -0.32 0.14 0.00 -3.43 -0.62 -0.20 115.29 109.57 1jpf s HIS 67 Ca 0.26 0.12 -0.24 0.00 -0.80 0.00 0.00 55.06 54.40 1jpf s HIS 67 Cb -0.12 0.33 0.07 0.00 -1.43 0.00 0.00 32.58 31.43 1jpf s HIS 67 CO 0.18 -0.70 0.68 -0.08 -2.00 0.00 0.00 174.74 172.82 1jpf s THR 68 N -3.38 0.00 0.34 -5.38 -1.32 -0.46 -0.89 115.64 104.54 1jpf s THR 68 Ca 0.00 -0.11 -0.26 0.00 -1.21 0.00 0.00 61.69 60.11 1jpf s THR 68 Cb 0.01 -1.12 -0.09 0.00 -1.51 0.00 0.00 72.50 69.78 1jpf s THR 68 CO -0.09 0.00 1.00 -1.61 -2.21 0.00 0.00 174.62 171.71 1jpf s GLU 69 N -3.62 4.46 0.14 7.08 0.41 -1.26 0.08 118.70 125.98 1jpf s GLU 69 Ca 0.03 1.47 -0.24 0.00 -0.41 0.00 0.00 54.97 55.82 1jpf s GLU 69 Cb -0.01 -2.79 0.07 0.00 -1.78 0.00 0.00 34.13 29.62 1jpf s GLU 69 CO -0.10 0.13 0.65 -0.59 -0.49 0.00 0.00 175.26 174.86 1jpf s PHE 70 N -1.54 -0.50 -0.25 1.61 -0.71 -0.91 -4.85 117.98 110.83 1jpf s PHE 70 Ca 0.52 0.29 0.02 0.00 -1.04 0.00 0.00 56.93 56.72 1jpf s PHE 70 Cb -0.22 0.56 0.06 0.00 -1.21 0.00 0.00 43.02 42.21 1jpf s PHE 70 CO 0.28 -0.81 -0.09 0.99 -1.34 0.00 0.00 175.22 174.25 1jpf s THR 71 N -3.65 1.92 0.50 -4.49 2.01 -1.26 -1.20 115.64 109.46 1jpf s THR 71 Ca 0.02 -1.46 -0.21 0.00 0.31 0.00 0.00 61.69 60.34 1jpf s THR 71 Cb -0.01 -2.08 -0.07 0.00 0.01 0.00 0.00 72.50 70.35 1jpf s THR 71 CO -0.12 -0.05 1.15 -2.16 -0.69 0.00 0.00 174.62 172.76 1jpf s PRO 72 N 1.22 3.57 0.32 4.92 0.04 -1.26 -4.82 135.00 138.99 1jpf s PRO 72 Ca -0.08 1.71 0.07 0.00 0.04 0.00 0.00 61.00 62.74 1jpf s PRO 72 Cb -0.19 -2.23 -0.03 0.00 0.04 0.00 0.00 34.50 32.09 1jpf s PRO 72 CO -0.06 -0.69 0.24 0.25 0.04 0.00 0.00 177.00 176.79 1jpf n THR 73 N -0.84 0.00 -0.07 1.26 -2.24 -1.26 -0.77 114.28 110.36 1jpf n THR 73 Ca 0.09 -2.25 -0.15 0.00 -2.27 0.00 0.00 64.05 59.48 1jpf n THR 73 Cb 0.49 1.08 -0.06 0.00 -2.10 0.00 0.00 70.33 69.74 1jpf n THR 73 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 1jpf h GLU 74 N 0.00 0.72 0.00 -0.78 4.81 -1.96 -3.39 114.58 113.97 1jpf h GLU 74 Ca -0.23 -0.46 0.00 0.00 -0.13 0.00 0.00 59.36 58.54 1jpf h GLU 74 Cb 1.11 0.06 0.00 0.00 0.63 0.00 0.00 28.75 30.55 1jpf h GLU 74 CO 0.34 1.09 -1.49 0.25 -0.73 0.00 0.00 179.01 178.47 1jpf n THR 75 N -4.16 0.00 -2.38 0.32 -2.24 -1.26 -5.00 114.28 99.57 1jpf n THR 75 Ca -0.05 -0.30 -0.40 0.00 -2.27 0.00 0.00 64.05 61.02 1jpf n THR 75 Cb 0.57 0.31 -0.04 0.00 -2.10 0.00 0.00 70.33 69.08 1jpf n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1jpf s ASP 76 N -3.43 7.05 0.14 3.42 1.01 -1.26 -5.04 116.67 118.55 1jpf s ASP 76 Ca -0.03 2.36 0.05 0.00 0.71 0.00 0.00 52.55 55.63 1jpf s ASP 76 Cb 0.09 -2.63 -0.04 0.00 1.01 0.00 0.00 42.92 41.36 1jpf s ASP 76 CO 0.60 -0.31 0.08 0.42 0.21 0.00 0.00 175.17 176.17 1jpf s THR 77 N -1.21 4.29 0.02 -1.27 -4.23 -1.26 -4.70 115.64 107.28 1jpf s THR 77 Ca 0.48 -1.05 0.03 0.00 -1.18 0.00 0.00 61.69 59.97 1jpf s THR 77 Cb -0.33 -3.14 -0.02 0.00 1.34 0.00 0.00 72.50 70.36 1jpf s THR 77 CO 0.43 -0.02 -0.10 -0.31 -0.54 0.00 0.00 174.62 174.07 1jpf s TYR 78 N -1.60 0.89 0.22 3.99 1.51 -1.26 -0.41 117.35 120.70 1jpf s TYR 78 Ca 0.29 -0.31 -0.17 0.00 -1.01 0.00 0.00 57.07 55.87 1jpf s TYR 78 Cb -0.11 -0.54 0.02 0.00 -0.11 0.00 0.00 41.96 41.22 1jpf s TYR 78 CO 0.21 -0.01 0.56 0.00 -1.11 0.00 0.00 175.55 175.20 1jpf s ALA 79 N -0.73 -0.87 -0.10 3.71 0.00 -0.27 0.13 121.76 123.63 1jpf s ALA 79 Ca -0.01 -0.36 0.02 0.00 0.00 0.00 0.00 51.96 51.62 1jpf s ALA 79 Cb -0.07 0.90 0.01 0.00 0.00 0.00 0.00 23.12 23.96 1jpf s ALA 79 CO 0.00 -0.87 -0.17 0.00 0.00 0.00 0.00 175.76 174.73 1jpf s ARG 81 N 0.74 3.45 -0.19 0.00 3.52 0.15 -1.19 118.95 125.43 1jpf s ARG 81 Ca -0.12 -0.62 -0.00 0.00 -0.13 0.00 0.00 55.73 54.86 1jpf s ARG 81 Cb -0.16 -2.87 0.01 0.00 -1.56 0.00 0.00 34.95 30.38 1jpf s ARG 81 CO 0.02 0.04 -0.16 0.08 -0.81 0.00 0.00 175.30 174.48 1jpf s VAL 82 N 0.85 2.42 -0.21 7.11 1.01 0.13 -0.64 120.40 131.07 1jpf s VAL 82 Ca -0.02 -0.83 -0.07 0.00 0.00 0.00 0.00 61.98 61.06 1jpf s VAL 82 Cb -0.15 -2.05 -0.03 0.00 0.00 0.00 0.00 36.38 34.15 1jpf s VAL 82 CO 0.01 0.50 0.05 -0.75 0.00 0.00 0.00 175.10 174.90 1jpf s LYS 83 N 1.34 3.75 -0.06 2.72 2.20 0.28 -1.26 119.74 128.71 1jpf s LYS 83 Ca 0.05 -0.45 -0.12 0.00 -0.36 0.00 0.00 55.97 55.09 1jpf s LYS 83 Cb -0.13 -3.21 0.02 0.00 -1.51 0.00 0.00 37.83 33.00 1jpf s LYS 83 CO -0.10 0.03 0.30 -1.58 -0.36 0.00 0.00 175.35 173.63 1jpf s HIS 84 N 1.01 -0.24 0.26 4.03 2.46 -1.26 -1.76 115.29 119.78 1jpf s HIS 84 Ca 0.03 0.51 0.25 0.00 0.47 0.00 0.00 55.06 56.33 1jpf s HIS 84 Cb -0.14 0.09 1.37 0.00 -0.13 0.00 0.00 32.58 33.77 1jpf s HIS 84 CO 0.03 -0.27 1.74 -0.44 -2.47 0.00 0.00 174.74 173.33 1jpf h ASP 85 N 4.77 0.00 1.34 9.88 3.32 -1.93 -1.21 116.42 132.59 1jpf h ASP 85 Ca -0.28 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.77 1jpf h ASP 85 Cb 1.18 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.73 1jpf h ASP 85 CO 0.36 0.00 0.00 0.77 -1.72 0.00 0.00 179.24 178.65 1jpf h SER 86 N 0.00 0.00 -3.95 6.45 4.64 -1.87 -3.45 113.55 115.37 1jpf h SER 86 Ca 0.00 0.00 -0.69 0.00 -0.47 0.00 0.00 61.79 60.63 1jpf h SER 86 Cb 0.38 0.00 -0.22 0.00 -0.31 0.00 0.00 62.40 62.25 1jpf h SER 86 CO 0.00 0.00 -0.78 -0.04 -0.87 0.00 0.00 176.83 175.14 1jpf s MET 87 N -3.36 2.26 0.41 4.77 -1.94 -0.46 -4.90 119.30 116.08 1jpf s MET 87 Ca 0.05 -0.87 0.19 0.00 -1.71 0.00 0.00 55.69 53.36 1jpf s MET 87 Cb 0.08 -2.28 0.87 0.00 2.01 0.00 0.00 34.83 35.52 1jpf s MET 87 CO 0.56 0.57 1.84 0.00 -0.01 0.00 0.00 175.02 177.98 1jpf h ALA 88 N 4.77 1.17 -2.40 3.03 0.00 -1.87 -3.45 119.26 120.51 1jpf h ALA 88 Ca -0.47 -0.29 -0.11 0.00 0.00 0.00 0.00 54.91 54.04 1jpf h ALA 88 Cb 1.15 -0.05 -0.15 0.00 0.00 0.00 0.00 17.79 18.74 1jpf h ALA 88 CO 0.49 0.39 -0.55 -1.83 0.00 0.00 0.00 179.25 177.76 1jpf s GLU 89 N -3.90 0.69 0.31 0.00 -1.05 -1.26 -5.13 118.70 108.35 1jpf s GLU 89 Ca -0.01 -1.05 -0.29 0.00 -0.15 0.00 0.00 54.97 53.47 1jpf s GLU 89 Cb 0.12 0.26 -0.12 0.00 -0.44 0.00 0.00 34.13 33.95 1jpf s GLU 89 CO 0.67 -0.17 1.44 -2.30 0.95 0.00 0.00 175.26 175.85 1jpf n PRO 90 N 0.17 2.36 -3.82 -4.83 -0.02 -1.26 -4.86 135.00 122.74 1jpf n PRO 90 Ca -0.15 0.83 -0.35 0.00 -2.02 0.00 0.00 63.50 61.81 1jpf n PRO 90 Cb 0.61 -2.52 -0.08 0.00 -0.02 0.00 0.00 33.50 31.49 1jpf n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1jpf s LYS 91 N -1.16 4.06 -0.18 -0.52 2.47 -0.39 -4.91 119.74 119.12 1jpf s LYS 91 Ca 0.61 -0.25 -0.00 0.00 -1.56 0.00 0.00 55.97 54.77 1jpf s LYS 91 Cb -0.55 -3.34 0.00 0.00 -1.46 0.00 0.00 37.83 32.48 1jpf s LYS 91 CO 0.55 0.34 -0.14 0.99 0.16 0.00 0.00 175.35 177.25 1jpf s THR 92 N 0.23 2.62 -0.16 3.43 2.01 -1.26 0.23 115.64 122.73 1jpf s THR 92 Ca 0.07 -0.77 0.01 0.00 0.31 0.00 0.00 61.69 61.31 1jpf s THR 92 Cb -0.11 -2.13 0.00 0.00 0.01 0.00 0.00 72.50 70.27 1jpf s THR 92 CO -0.01 0.50 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.57 1jpf s VAL 93 N 1.14 2.50 0.33 3.82 1.01 -0.33 -4.96 120.40 123.92 1jpf s VAL 93 Ca 0.01 -0.82 -0.23 0.00 0.00 0.00 0.00 61.98 60.94 1jpf s VAL 93 Cb -0.14 -2.05 -0.10 0.00 0.00 0.00 0.00 36.38 34.09 1jpf s VAL 93 CO -0.05 0.52 0.89 -0.31 0.00 0.00 0.00 175.10 176.14 1jpf s TYR 94 N 0.90 3.55 0.13 5.22 1.51 -1.26 -1.24 117.35 126.16 1jpf s TYR 94 Ca -0.04 1.61 -0.30 0.00 -1.01 0.00 0.00 57.07 57.33 1jpf s TYR 94 Cb -0.15 -2.81 -0.07 0.00 -0.11 0.00 0.00 41.96 38.82 1jpf s TYR 94 CO -0.02 0.14 1.19 -0.46 -1.11 0.00 0.00 175.55 175.29 1jpf s TRP 95 N -1.79 3.44 -0.25 2.71 -0.00 0.12 -4.86 118.94 118.32 1jpf s TRP 95 Ca 0.52 1.37 0.00 0.00 -0.00 0.00 0.00 56.10 58.00 1jpf s TRP 95 Cb -0.15 -3.42 0.07 0.00 -0.00 0.00 0.00 33.47 29.97 1jpf s TRP 95 CO 0.20 -1.21 -0.01 0.34 -0.00 0.00 0.00 176.95 176.26 1jpf s ASP 96 N 0.53 3.85 0.23 5.86 3.68 -1.26 -4.78 116.67 124.77 1jpf s ASP 96 Ca 0.55 -1.29 0.14 0.00 2.13 0.00 0.00 52.55 54.08 1jpf s ASP 96 Cb -0.31 -1.11 0.77 0.00 -1.45 0.00 0.00 42.92 40.82 1jpf s ASP 96 CO 0.33 -0.28 1.41 -2.11 0.13 0.00 0.00 175.17 174.64 1jpf n ARG 97 N 4.70 0.09 -0.08 4.34 1.85 -1.26 -0.48 116.66 125.82 1jpf n ARG 97 Ca -0.09 0.58 0.10 0.00 -1.00 0.00 0.00 57.85 57.44 1jpf n ARG 97 Cb 0.44 -1.86 0.38 0.00 -1.05 0.00 0.00 32.46 30.36 1jpf n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1jpf n ASP 98 N -2.00 1.64 0.00 2.89 8.00 -1.26 -4.97 116.55 120.84 1jpf n ASP 98 Ca -0.01 -1.70 0.00 0.00 0.71 0.00 0.00 54.79 53.79 1jpf n ASP 98 Cb 0.08 -0.10 0.00 0.00 -0.02 0.00 0.00 41.12 41.08 1jpf n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04