#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fac s LYS 2 N 0.00 4.14 0.04 0.03 2.20 -1.26 -0.76 119.74 124.12 3fac s LYS 2 Ca 0.00 0.74 0.01 0.00 -0.36 0.00 0.00 55.97 56.37 3fac s LYS 2 Cb 0.00 -2.77 -0.02 0.00 -1.51 0.00 0.00 37.83 33.53 3fac s LYS 2 CO 0.00 0.35 -0.06 0.20 -0.36 0.00 0.00 175.35 175.48 3fac s GLY 3 N -1.84 0.43 0.05 5.54 0.00 0.41 -1.66 107.32 110.24 3fac s GLY 3 Ca 0.45 -0.74 -0.22 0.00 0.00 0.00 0.00 44.72 44.21 3fac s GLY 3 CO 0.20 -0.80 0.50 -0.51 0.00 0.00 0.00 173.10 172.49 3fac s THR 4 N -1.55 0.03 0.77 0.90 -4.23 0.36 -0.82 115.64 111.11 3fac s THR 4 Ca -0.11 -0.28 -0.07 0.00 -1.18 0.00 0.00 61.69 60.06 3fac s THR 4 Cb -0.09 -0.97 0.12 0.00 1.34 0.00 0.00 72.50 72.90 3fac s THR 4 CO -0.01 -0.15 1.08 0.00 -0.54 0.00 0.00 174.62 175.00 3fac h HIS 6 N -0.82 1.20 -0.05 0.00 2.76 -1.93 -2.73 115.15 113.58 3fac h HIS 6 Ca -0.41 -0.17 -0.03 0.00 -2.20 0.00 0.00 60.37 57.56 3fac h HIS 6 Cb 1.27 -0.33 -0.01 0.00 1.55 0.00 0.00 27.41 29.90 3fac h HIS 6 CO -0.27 1.00 -0.11 0.00 -1.30 0.00 0.00 177.93 177.25 3fac n GLY 8 N -1.14 0.76 0.27 0.00 0.00 -1.03 -4.93 105.19 99.13 3fac n GLY 8 Ca -0.02 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.91 3fac n GLY 8 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3fac h ALA 9 N 0.00 0.78 -3.15 4.61 0.00 -1.89 -3.43 119.26 116.18 3fac h ALA 9 Ca 0.00 -0.39 -0.64 0.00 0.00 0.00 0.00 54.91 53.88 3fac h ALA 9 Cb 0.00 -0.15 -0.14 0.00 0.00 0.00 0.00 17.79 17.50 3fac h ALA 9 CO 0.00 0.65 -0.56 0.08 0.00 0.00 0.00 179.25 179.43 3fac s VAL 10 N -4.60 4.86 -0.02 0.00 1.01 -1.26 -3.34 120.40 117.04 3fac s VAL 10 Ca -0.10 -0.02 0.01 0.00 0.00 0.00 0.00 61.98 61.87 3fac s VAL 10 Cb 0.13 -3.14 0.01 0.00 0.00 0.00 0.00 36.38 33.38 3fac s VAL 10 CO 0.85 0.53 -0.03 -0.70 0.00 0.00 0.00 175.10 175.75 3fac s GLU 11 N -0.25 0.52 0.19 2.72 2.12 0.12 -2.67 118.70 121.45 3fac s GLU 11 Ca 0.08 -0.08 0.05 0.00 0.36 0.00 0.00 54.97 55.39 3fac s GLU 11 Cb -0.12 -0.57 -0.05 0.00 0.26 0.00 0.00 34.13 33.65 3fac s GLU 11 CO 0.01 -0.03 -0.09 0.96 -0.54 0.00 0.00 175.26 175.58 3fac s ILE 12 N 0.57 1.35 -0.10 -3.70 -4.36 0.00 0.64 121.20 115.61 3fac s ILE 12 Ca -0.07 -2.11 0.02 0.00 -0.26 0.00 0.00 60.65 58.24 3fac s ILE 12 Cb -0.10 -2.06 0.01 0.00 1.25 0.00 0.00 42.46 41.56 3fac s ILE 12 CO -0.00 -0.58 -0.16 -0.70 0.24 0.00 0.00 174.94 173.74 3fac s GLU 13 N -3.74 2.22 0.03 0.37 2.12 -0.62 -0.45 118.70 118.62 3fac s GLU 13 Ca 0.22 -0.57 -0.06 0.00 0.36 0.00 0.00 54.97 54.92 3fac s GLU 13 Cb 0.02 -1.84 -0.01 0.00 0.26 0.00 0.00 34.13 32.56 3fac s GLU 13 CO 0.05 -0.02 0.11 0.54 -0.54 0.00 0.00 175.26 175.40 3fac s VAL 14 N 0.85 0.11 -0.37 3.70 0.11 0.06 -2.15 120.40 122.72 3fac s VAL 14 Ca -0.10 -0.95 0.03 0.00 -2.93 0.00 0.00 61.98 58.04 3fac s VAL 14 Cb -0.15 -0.71 0.11 0.00 -1.53 0.00 0.00 36.38 34.10 3fac s VAL 14 CO 0.01 -0.52 0.09 -1.61 -3.33 0.00 0.00 175.10 169.74 3fac s GLU 15 N -2.14 1.45 0.67 1.54 0.41 -0.12 0.17 118.70 120.67 3fac s GLU 15 Ca -0.09 -1.89 -0.17 0.00 -0.41 0.00 0.00 54.97 52.42 3fac s GLU 15 Cb -0.04 -3.04 -0.02 0.00 -1.78 0.00 0.00 34.13 29.25 3fac s GLU 15 CO -0.02 -0.98 0.89 1.28 -0.49 0.00 0.00 175.26 175.94 3fac n LEU 16 N 4.14 3.16 0.09 1.80 4.77 -1.26 -4.51 117.00 125.18 3fac n LEU 16 Ca 0.04 0.71 -0.04 0.00 -0.03 0.00 0.00 56.01 56.68 3fac n LEU 16 Cb 0.40 -1.37 -0.02 0.00 -2.33 0.00 0.00 43.42 40.11 3fac n LEU 16 CO 0.22 -2.16 0.23 0.25 -1.33 0.00 0.00 177.39 174.61 3fac h LEU 17 N 0.01 -0.21 -4.84 2.23 5.85 -1.60 -3.40 115.31 113.34 3fac h LEU 17 Ca -0.48 0.01 -0.55 0.00 0.84 0.00 0.00 57.88 57.71 3fac h LEU 17 Cb 1.35 0.05 -0.42 0.00 0.37 0.00 0.00 40.66 42.02 3fac h LEU 17 CO 0.48 -0.04 -0.82 0.59 -0.34 0.00 0.00 178.44 178.31 3fac n ASN 18 N -3.27 3.91 0.00 1.25 3.02 -1.26 -5.09 115.26 113.82 3fac n ASN 18 Ca -0.03 -3.51 0.00 0.00 -0.03 0.00 0.00 54.58 51.01 3fac n ASN 18 Cb 0.10 -0.50 0.00 0.00 -0.61 0.00 0.00 39.78 38.77 3fac n ASN 18 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3fac n GLY 19 N -0.32 2.66 1.36 7.41 0.00 -1.26 -2.02 105.19 113.02 3fac n GLY 19 Ca 0.32 -0.29 0.08 0.00 0.00 0.00 0.00 46.02 46.13 3fac n GLY 19 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3fac n PHE 20 N 14.00 1.36 0.03 1.61 3.72 -1.26 -4.64 117.46 132.28 3fac n PHE 20 Ca 0.00 -0.70 -0.10 0.00 -0.05 0.00 0.00 57.45 56.60 3fac n PHE 20 Cb 0.00 -0.30 -0.04 0.00 -0.94 0.00 0.00 39.48 38.20 3fac n PHE 20 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 3fac h ALA 21 N 3.21 -0.20 -0.91 4.37 0.00 -1.85 -2.55 119.26 121.34 3fac h ALA 21 Ca 0.00 0.02 -0.49 0.00 0.00 0.00 0.00 54.91 54.44 3fac h ALA 21 Cb 1.49 0.38 -0.28 0.00 0.00 0.00 0.00 17.79 19.38 3fac h ALA 21 CO 0.26 -0.68 0.62 -0.40 0.00 0.00 0.00 179.25 179.06 3fac n ASP 22 N -5.33 4.18 -4.69 0.00 5.75 -1.26 -4.98 116.55 110.22 3fac n ASP 22 Ca -0.04 -3.48 -0.42 0.00 -0.01 0.00 0.00 54.79 50.84 3fac n ASP 22 Cb 0.25 -0.83 -0.03 0.00 -1.03 0.00 0.00 41.12 39.48 3fac n ASP 22 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3fac s ALA 23 N -3.05 3.75 0.40 2.12 0.00 -0.96 -4.79 121.76 119.22 3fac s ALA 23 Ca 0.53 1.42 0.04 0.00 0.00 0.00 0.00 51.96 53.94 3fac s ALA 23 Cb 0.44 -3.76 -0.03 0.00 0.00 0.00 0.00 23.12 19.77 3fac s ALA 23 CO 0.09 -1.23 0.11 1.03 0.00 0.00 0.00 175.76 175.76 3fac s ARG 24 N 2.80 1.89 -0.28 0.00 0.52 -0.38 -4.38 118.95 119.12 3fac s ARG 24 Ca 0.80 -2.14 -0.03 0.00 -0.52 0.00 0.00 55.73 53.85 3fac s ARG 24 Cb -0.45 -0.70 0.09 0.00 0.52 0.00 0.00 34.95 34.42 3fac s ARG 24 CO 0.36 -0.42 0.11 1.03 0.02 0.00 0.00 175.30 176.41 3fac s ARG 25 N -3.76 0.32 0.55 3.54 0.52 -1.10 -1.27 118.95 117.76 3fac s ARG 25 Ca 0.25 -0.61 -0.20 0.00 -0.52 0.00 0.00 55.73 54.65 3fac s ARG 25 Cb 0.04 -1.45 -0.05 0.00 0.52 0.00 0.00 34.95 34.01 3fac s ARG 25 CO 0.14 -0.96 1.22 0.00 0.02 0.00 0.00 175.30 175.71 3fac n ASP 27 N -1.22 2.45 -4.69 0.00 5.75 -1.26 -3.54 116.55 114.04 3fac n ASP 27 Ca 0.11 -2.13 -0.33 0.00 -0.01 0.00 0.00 54.79 52.44 3fac n ASP 27 Cb 0.49 -0.14 0.13 0.00 -1.03 0.00 0.00 41.12 40.57 3fac n ASP 27 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3fac h SER 29 N -0.95 0.00 0.00 0.00 4.64 -2.00 -1.71 113.55 113.53 3fac h SER 29 Ca -0.46 0.00 -0.14 0.00 -0.47 0.00 0.00 61.79 60.72 3fac h SER 29 Cb 1.30 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.37 3fac h SER 29 CO 0.46 0.00 -1.16 0.33 -0.87 0.00 0.00 176.83 175.59 3fac n PHE 30 N -3.52 0.61 -0.28 4.77 7.35 -1.26 -4.25 117.46 120.87 3fac n PHE 30 Ca 0.26 0.26 0.03 0.00 -0.76 0.00 0.00 57.45 57.24 3fac n PHE 30 Cb 1.52 -0.84 0.16 0.00 0.35 0.00 0.00 39.48 40.67 3fac n PHE 30 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3fac h ARG 32 N 0.76 0.00 -0.01 0.00 0.11 -1.38 0.34 114.38 114.20 3fac h ARG 32 Ca 0.39 0.00 -0.17 0.00 0.10 0.00 0.00 59.98 60.30 3fac h ARG 32 Cb 0.37 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 31.43 3fac h ARG 32 CO -0.25 0.00 -0.76 0.00 0.10 0.00 0.00 179.97 179.05 3fac h ARG 33 N 0.00 0.09 0.09 0.08 3.08 -1.05 -3.10 114.38 113.56 3fac h ARG 33 Ca 0.15 -0.09 -0.29 0.00 0.07 0.00 0.00 59.98 59.82 3fac h ARG 33 Cb 0.62 0.02 0.03 0.00 0.08 0.00 0.00 29.97 30.72 3fac h ARG 33 CO -0.00 0.81 -1.19 0.00 -1.07 0.00 0.00 179.97 178.52 3fac h ARG 34 N 0.06 0.64 0.00 0.04 3.08 -0.54 -3.47 114.38 114.18 3fac h ARG 34 Ca -0.02 -0.80 0.00 0.00 0.07 0.00 0.00 59.98 59.23 3fac h ARG 34 Cb 1.34 0.25 0.00 0.00 0.08 0.00 0.00 29.97 31.65 3fac h ARG 34 CO 0.11 1.36 0.00 0.41 -1.07 0.00 0.00 179.97 180.78 3fac n GLY 35 N 1.29 0.27 3.81 0.04 0.00 0.96 -4.98 105.19 106.58 3fac n GLY 35 Ca -0.13 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.57 3fac n GLY 35 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3fac s ALA 36 N -1.69 2.78 -0.21 4.61 0.00 -1.26 -5.02 121.76 120.97 3fac s ALA 36 Ca 0.00 0.26 -0.24 0.00 0.00 0.00 0.00 51.96 51.98 3fac s ALA 36 Cb 0.00 -3.20 -0.01 0.00 0.00 0.00 0.00 23.12 19.91 3fac s ALA 36 CO 0.00 -0.85 0.78 0.42 0.00 0.00 0.00 175.76 176.10 3fac s ILE 37 N -2.67 4.90 -0.06 0.00 1.01 -1.26 -4.74 121.20 118.37 3fac s ILE 37 Ca 0.61 1.49 -0.02 0.00 0.00 0.00 0.00 60.65 62.73 3fac s ILE 37 Cb -0.14 -4.08 -0.04 0.00 0.01 0.00 0.00 42.46 38.21 3fac s ILE 37 CO 0.42 0.01 0.04 0.00 0.00 0.00 0.00 174.94 175.41 3fac s ALA 38 N 2.38 3.45 0.13 9.38 0.00 -0.40 -2.05 121.76 134.65 3fac s ALA 38 Ca 0.34 -0.81 0.10 0.00 0.00 0.00 0.00 51.96 51.59 3fac s ALA 38 Cb -0.16 -1.56 -0.04 0.00 0.00 0.00 0.00 23.12 21.36 3fac s ALA 38 CO 0.10 0.62 -0.24 0.00 0.00 0.00 0.00 175.76 176.25 3fac s ALA 39 N -1.00 2.18 0.30 0.00 0.00 -0.66 -1.25 121.76 121.32 3fac s ALA 39 Ca 0.17 -1.43 -0.15 0.00 0.00 0.00 0.00 51.96 50.55 3fac s ALA 39 Cb -0.12 -0.31 -0.09 0.00 0.00 0.00 0.00 23.12 22.61 3fac s ALA 39 CO 0.06 0.43 0.72 0.99 0.00 0.00 0.00 175.76 177.97 3fac s THR 40 N -1.29 4.68 -0.22 0.00 2.01 -1.26 -1.54 115.64 118.01 3fac s THR 40 Ca 0.13 0.98 -0.18 0.00 0.31 0.00 0.00 61.69 62.93 3fac s THR 40 Cb -0.09 -3.66 0.06 0.00 0.01 0.00 0.00 72.50 68.82 3fac s THR 40 CO 0.06 -0.10 0.57 0.00 -0.69 0.00 0.00 174.62 174.46 3fac s ALA 41 N -1.89 -1.45 0.35 7.40 0.00 -1.16 -1.41 121.76 123.61 3fac s ALA 41 Ca 0.52 1.75 -0.26 0.00 0.00 0.00 0.00 51.96 53.96 3fac s ALA 41 Cb -0.11 -1.03 -0.09 0.00 0.00 0.00 0.00 23.12 21.89 3fac s ALA 41 CO 0.18 -0.29 1.09 1.03 0.00 0.00 0.00 175.76 177.77 3fac s ARG 42 N 0.70 4.35 0.26 0.00 0.52 -1.26 -0.26 118.95 123.25 3fac s ARG 42 Ca -0.03 1.68 -0.06 0.00 -0.52 0.00 0.00 55.73 56.80 3fac s ARG 42 Cb -0.05 -2.83 0.49 0.00 0.52 0.00 0.00 34.95 33.08 3fac s ARG 42 CO -0.05 -0.02 1.61 -0.07 0.02 0.00 0.00 175.30 176.79 3fac h LEU 43 N 3.07 -0.48 -1.48 2.53 3.38 -1.78 0.76 115.31 121.31 3fac h LEU 43 Ca -0.48 0.23 0.00 0.00 0.09 0.00 0.00 57.88 57.72 3fac h LEU 43 Cb 1.22 0.42 0.00 0.00 0.09 0.00 0.00 40.66 42.39 3fac h LEU 43 CO 0.64 -0.24 0.00 0.77 0.09 0.00 0.00 178.44 179.70 3fac h SER 44 N 0.06 0.00 -0.25 -0.43 4.64 -1.91 -2.62 113.55 113.03 3fac h SER 44 Ca 0.45 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.77 3fac h SER 44 Cb 0.81 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.90 3fac h SER 44 CO -0.77 0.00 0.00 0.47 -0.87 0.00 0.00 176.83 175.66 3fac n ASP 45 N -2.40 3.22 -4.22 4.97 8.00 0.26 -4.97 116.55 121.43 3fac n ASP 45 Ca -0.01 -1.96 -0.18 0.00 0.71 0.00 0.00 54.79 53.35 3fac n ASP 45 Cb 0.09 -0.16 -0.11 0.00 -0.02 0.00 0.00 41.12 40.92 3fac n ASP 45 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 3fac s LEU 46 N -1.59 2.37 -0.25 0.64 0.20 -0.99 -0.95 118.68 118.11 3fac s LEU 46 Ca 0.33 -0.76 -0.27 0.00 0.69 0.00 0.00 54.13 54.12 3fac s LEU 46 Cb 0.21 -0.51 0.14 0.00 -0.43 0.00 0.00 46.19 45.59 3fac s LEU 46 CO 0.30 -0.14 1.11 0.00 -0.29 0.00 0.00 176.35 177.32 3fac s ARG 47 N -2.46 0.43 -0.18 1.98 1.70 -0.91 -4.96 118.95 114.56 3fac s ARG 47 Ca 0.06 0.36 -0.29 0.00 -0.47 0.00 0.00 55.73 55.38 3fac s ARG 47 Cb -0.06 0.21 0.00 0.00 -0.57 0.00 0.00 34.95 34.53 3fac s ARG 47 CO 0.02 -0.08 1.04 0.08 -1.08 0.00 0.00 175.30 175.28 3fac s VAL 48 N -0.25 4.68 -0.01 4.99 1.01 -1.26 -1.60 120.40 127.97 3fac s VAL 48 Ca 0.03 2.00 -0.05 0.00 0.00 0.00 0.00 61.98 63.96 3fac s VAL 48 Cb -0.03 -4.29 -0.28 0.00 0.00 0.00 0.00 36.38 31.77 3fac s VAL 48 CO -0.06 -0.11 0.82 0.58 0.00 0.00 0.00 175.10 176.33 3fac h VAL 49 N 5.32 1.10 -1.97 2.92 2.07 -0.12 -3.48 116.25 122.10 3fac h VAL 49 Ca -0.24 -2.73 -0.03 0.00 0.82 0.00 0.00 66.70 64.52 3fac h VAL 49 Cb 1.10 2.76 -0.19 0.00 -1.52 0.00 0.00 31.29 33.43 3fac h VAL 49 CO 0.93 0.82 0.25 -0.60 0.02 0.00 0.00 177.57 179.00 3fac s ARG 50 N -2.61 0.99 0.00 1.57 3.52 -0.52 -4.95 118.95 116.95 3fac s ARG 50 Ca -0.10 0.21 0.00 0.00 -0.13 0.00 0.00 55.73 55.71 3fac s ARG 50 Cb 0.06 0.47 0.00 0.00 -1.56 0.00 0.00 34.95 33.92 3fac s ARG 50 CO 0.85 -0.32 0.00 0.41 -0.81 0.00 0.00 175.30 175.44 3fac n GLY 51 N 0.82 0.75 0.42 8.12 0.00 -1.21 0.11 105.19 114.20 3fac n GLY 51 Ca -0.17 0.00 0.23 0.00 0.00 0.00 0.00 46.02 46.08 3fac n GLY 51 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3fac h ALA 52 N 0.00 2.35 0.00 4.61 0.00 -1.92 1.01 119.26 125.31 3fac h ALA 52 Ca 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.92 3fac h ALA 52 Cb 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 3fac h ALA 52 CO 0.00 -0.71 -0.14 1.05 0.00 0.00 0.00 179.25 179.45 3fac h GLU 53 N 0.34 0.00 -0.61 0.00 9.09 -1.96 -1.54 114.58 119.90 3fac h GLU 53 Ca 0.55 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.96 3fac h GLU 53 Cb 1.51 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.61 3fac h GLU 53 CO -0.22 0.14 0.00 -1.71 0.05 0.00 0.00 179.01 177.27 3fac n ASN 54 N -3.62 3.18 -4.64 3.06 2.85 0.35 -4.87 115.26 111.56 3fac n ASN 54 Ca -0.02 -2.30 -0.35 0.00 -0.11 0.00 0.00 54.58 51.81 3fac n ASN 54 Cb 0.27 -0.47 -0.10 0.00 1.24 0.00 0.00 39.78 40.73 3fac n ASN 54 CO 0.00 0.00 0.00 -0.76 -2.11 0.00 0.00 177.26 174.39 3fac s LEU 55 N -1.35 3.79 -0.02 1.20 1.43 -0.58 -1.56 118.68 121.59 3fac s LEU 55 Ca 0.32 0.09 -0.13 0.00 -1.03 0.00 0.00 54.13 53.38 3fac s LEU 55 Cb 0.21 -1.95 -0.05 0.00 0.03 0.00 0.00 46.19 44.43 3fac s LEU 55 CO 0.15 0.20 0.36 -0.89 0.23 0.00 0.00 176.35 176.40 3fac s THR 56 N 0.19 5.12 -0.18 5.49 2.01 -0.28 -4.92 115.64 123.06 3fac s THR 56 Ca 0.04 0.70 -0.07 0.00 0.31 0.00 0.00 61.69 62.67 3fac s THR 56 Cb -0.12 -3.65 -0.04 0.00 0.01 0.00 0.00 72.50 68.69 3fac s THR 56 CO 0.01 0.57 0.06 -0.22 -0.69 0.00 0.00 174.62 174.34 3fac s LEU 57 N -1.12 3.78 -0.19 4.42 2.96 -1.26 -2.41 118.68 124.85 3fac s LEU 57 Ca 0.23 0.06 0.00 0.00 -0.22 0.00 0.00 54.13 54.20 3fac s LEU 57 Cb -0.16 -1.96 0.04 0.00 0.50 0.00 0.00 46.19 44.62 3fac s LEU 57 CO 0.12 0.16 -0.09 -0.47 -1.32 0.00 0.00 176.35 174.75 3fac s TYR 58 N 0.43 2.23 0.14 5.38 5.04 0.87 -4.99 117.35 126.44 3fac s TYR 58 Ca 0.03 -1.44 0.09 0.00 -2.44 0.00 0.00 57.07 53.31 3fac s TYR 58 Cb -0.13 -1.56 -0.04 0.00 0.35 0.00 0.00 41.96 40.59 3fac s TYR 58 CO 0.01 -0.71 -0.22 -0.65 -1.34 0.00 0.00 175.55 172.64 3fac s GLN 59 N 1.46 1.28 0.22 4.97 -0.21 -1.26 -2.35 119.66 123.77 3fac s GLN 59 Ca -0.00 -1.32 -0.23 0.00 0.02 0.00 0.00 55.36 53.83 3fac s GLN 59 Cb -0.16 -1.56 0.05 0.00 1.00 0.00 0.00 33.01 32.35 3fac s GLN 59 CO -0.08 0.35 0.88 -0.59 -2.12 0.00 0.00 175.29 173.72 3fac s PHE 60 N -1.45 -0.11 0.00 0.91 -0.12 -1.26 -4.96 117.98 110.99 3fac s PHE 60 Ca 0.13 -0.29 0.00 0.00 -0.05 0.00 0.00 56.93 56.72 3fac s PHE 60 Cb -0.09 0.69 0.00 0.00 -0.63 0.00 0.00 43.02 42.99 3fac s PHE 60 CO 0.06 -1.03 0.00 0.41 -0.05 0.00 0.00 175.22 174.61 3fac n GLY 61 N -0.49 2.92 0.13 1.99 0.00 -1.26 -0.34 105.19 108.14 3fac n GLY 61 Ca -0.05 0.25 0.12 0.00 0.00 0.00 0.00 46.02 46.34 3fac n GLY 61 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3fac n THR 62 N 0.00 0.78 -3.03 2.61 -2.24 -1.26 -4.87 114.28 106.26 3fac n THR 62 Ca 0.00 0.13 -0.20 0.00 -2.27 0.00 0.00 64.05 61.71 3fac n THR 62 Cb 0.00 -1.06 0.00 0.00 -2.10 0.00 0.00 70.33 67.17 3fac n THR 62 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 3fac n ARG 63 N -2.29 -3.37 -0.09 -0.78 1.74 0.54 -4.83 116.66 107.59 3fac n ARG 63 Ca 0.03 0.60 -0.23 0.00 -0.77 0.00 0.00 57.85 57.48 3fac n ARG 63 Cb 0.27 -5.31 -0.12 0.00 -1.02 0.00 0.00 32.46 26.28 3fac n ARG 63 CO 0.00 0.00 0.00 2.41 -1.52 0.00 0.00 177.63 178.52 3fac n THR 64 N -3.91 1.59 -2.69 0.55 -1.04 -1.26 -4.91 114.28 102.60 3fac n THR 64 Ca -0.07 -0.40 -0.37 0.00 -2.04 0.00 0.00 64.05 61.17 3fac n THR 64 Cb 0.58 -1.79 -0.06 0.00 -1.82 0.00 0.00 70.33 67.24 3fac n THR 64 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3fac s ALA 65 N -2.48 3.19 -0.18 2.41 0.00 -1.26 -4.89 121.76 118.55 3fac s ALA 65 Ca -0.31 0.60 -0.00 0.00 0.00 0.00 0.00 51.96 52.25 3fac s ALA 65 Cb 0.09 -3.22 0.00 0.00 0.00 0.00 0.00 23.12 19.99 3fac s ALA 65 CO 0.62 0.05 -0.14 0.15 0.00 0.00 0.00 175.76 176.43 3fac s LYS 66 N -2.13 3.18 -0.15 0.00 1.02 -0.95 -4.65 119.74 116.07 3fac s LYS 66 Ca 0.52 -0.75 -0.03 0.00 0.02 0.00 0.00 55.97 55.73 3fac s LYS 66 Cb -0.20 -2.69 -0.03 0.00 -0.52 0.00 0.00 37.83 34.39 3fac s LYS 66 CO 0.26 -0.09 -0.05 -1.01 -0.92 0.00 0.00 175.35 173.54 3fac s HIS 67 N 1.09 3.00 0.15 3.18 3.76 -0.99 0.62 115.29 126.10 3fac s HIS 67 Ca -0.00 -0.33 0.10 0.00 -0.15 0.00 0.00 55.06 54.69 3fac s HIS 67 Cb -0.14 -1.94 -0.04 0.00 1.11 0.00 0.00 32.58 31.56 3fac s HIS 67 CO -0.04 -0.04 -0.24 -1.58 -0.85 0.00 0.00 174.74 171.98 3fac s TRP 68 N 0.33 2.18 -0.15 1.40 0.51 -0.96 -0.09 118.94 122.16 3fac s TRP 68 Ca -0.05 -0.39 -0.28 0.00 -2.12 0.00 0.00 56.10 53.26 3fac s TRP 68 Cb -0.14 -1.14 0.08 0.00 -0.81 0.00 0.00 33.47 31.45 3fac s TRP 68 CO 0.03 0.37 0.73 -0.59 -0.51 0.00 0.00 176.95 176.99 3fac s PHE 69 N -1.38 -0.69 0.17 -1.98 -0.12 -1.01 -3.04 117.98 109.93 3fac s PHE 69 Ca 0.15 1.42 -0.32 0.00 -0.05 0.00 0.00 56.93 58.14 3fac s PHE 69 Cb -0.09 0.35 -0.11 0.00 -0.63 0.00 0.00 43.02 42.54 3fac s PHE 69 CO 0.07 -0.49 1.75 0.00 -0.05 0.00 0.00 175.22 176.51 3fac n ARG 71 N 4.65 0.25 -0.07 0.00 1.85 -0.60 -1.03 116.66 121.71 3fac n ARG 71 Ca 0.16 0.08 -0.08 0.00 -1.00 0.00 0.00 57.85 57.02 3fac n ARG 71 Cb 0.37 -1.50 -0.03 0.00 -1.05 0.00 0.00 32.46 30.25 3fac n ARG 71 CO 0.00 0.00 0.00 2.41 -0.01 0.00 0.00 177.63 180.03 3fac n THR 72 N -1.33 1.46 0.80 8.89 -1.04 -1.26 -4.64 114.28 117.15 3fac n THR 72 Ca 0.10 0.18 0.13 0.00 -2.04 0.00 0.00 64.05 62.41 3fac n THR 72 Cb 0.20 -2.25 0.31 0.00 -1.82 0.00 0.00 70.33 66.78 3fac n THR 72 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3fac n GLY 74 N 1.42 0.69 3.68 0.00 0.00 -0.20 -4.98 105.19 105.80 3fac n GLY 74 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 3fac n GLY 74 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3fac s ILE 75 N -2.91 3.69 -0.07 -0.61 -1.09 -1.25 -4.60 121.20 114.35 3fac s ILE 75 Ca 0.00 1.00 -0.30 0.00 -2.23 0.00 0.00 60.65 59.12 3fac s ILE 75 Cb 0.00 -3.64 -0.04 0.00 -1.58 0.00 0.00 42.46 37.19 3fac s ILE 75 CO 0.00 -0.04 1.46 -0.47 -1.23 0.00 0.00 174.94 174.66 3fac s TYR 76 N 2.98 2.51 -0.19 3.97 5.04 -1.26 -1.12 117.35 129.28 3fac s TYR 76 Ca 0.66 0.63 -0.15 0.00 -2.44 0.00 0.00 57.07 55.77 3fac s TYR 76 Cb -0.31 -3.71 -0.08 0.00 0.35 0.00 0.00 41.96 38.20 3fac s TYR 76 CO 0.26 -2.77 -0.20 0.25 -1.34 0.00 0.00 175.55 171.75 3fac n THR 77 N 5.20 1.48 -3.86 4.34 -2.24 -1.17 -4.66 114.28 113.37 3fac n THR 77 Ca 0.15 0.06 -0.08 0.00 -2.27 0.00 0.00 64.05 61.91 3fac n THR 77 Cb 0.44 -2.24 -0.01 0.00 -2.10 0.00 0.00 70.33 66.42 3fac n THR 77 CO 0.00 0.00 0.00 -1.38 -0.57 0.00 0.00 175.07 173.12 3fac s HIS 78 N -2.52 -0.03 0.12 4.78 -3.43 -1.26 -1.60 115.29 111.34 3fac s HIS 78 Ca -0.25 -0.48 -0.22 0.00 -0.80 0.00 0.00 55.06 53.30 3fac s HIS 78 Cb 0.05 0.70 0.06 0.00 -1.43 0.00 0.00 32.58 31.96 3fac s HIS 78 CO 0.39 -1.32 0.56 -3.38 -2.00 0.00 0.00 174.74 168.99 3fac s HIS 79 N -3.42 -0.47 -0.29 0.38 -3.43 0.17 -2.26 115.29 105.97 3fac s HIS 79 Ca 0.14 0.35 -0.17 0.00 -0.80 0.00 0.00 55.06 54.58 3fac s HIS 79 Cb -0.05 0.46 -0.03 0.00 -1.43 0.00 0.00 32.58 31.53 3fac s HIS 79 CO 0.09 -0.77 0.45 -1.14 -2.00 0.00 0.00 174.74 171.37 3fac s GLN 80 N -3.31 3.93 0.61 -0.38 0.74 0.20 0.14 119.66 121.59 3fac s GLN 80 Ca -0.01 0.07 -0.19 0.00 0.05 0.00 0.00 55.36 55.28 3fac s GLN 80 Cb -0.00 -3.69 -0.02 0.00 1.10 0.00 0.00 33.01 30.39 3fac s GLN 80 CO -0.09 -0.39 1.31 1.03 -0.55 0.00 0.00 175.29 176.60 3fac s ARG 81 N 2.22 2.77 -0.13 1.67 0.52 -0.96 -2.24 118.95 122.80 3fac s ARG 81 Ca 0.18 2.11 -0.25 0.00 -0.52 0.00 0.00 55.73 57.25 3fac s ARG 81 Cb -0.16 -1.98 -0.26 0.00 0.52 0.00 0.00 34.95 33.07 3fac s ARG 81 CO 0.10 -1.44 0.66 -0.09 0.02 0.00 0.00 175.30 174.55 3fac h ARG 82 N 0.87 0.08 0.00 3.54 2.43 -1.92 -3.28 114.38 116.10 3fac h ARG 82 Ca -0.51 -0.14 0.00 0.00 -0.81 0.00 0.00 59.98 58.52 3fac h ARG 82 Cb 1.32 0.05 0.00 0.00 -0.42 0.00 0.00 29.97 30.92 3fac h ARG 82 CO 0.55 1.07 0.04 -1.13 -1.51 0.00 0.00 179.97 178.98 3fac n SER 83 N -4.41 0.00 -3.12 -3.80 3.41 -1.26 -4.09 113.62 100.35 3fac n SER 83 Ca -0.17 0.26 0.05 0.00 -0.26 0.00 0.00 58.87 58.75 3fac n SER 83 Cb 0.63 -0.26 -0.00 0.00 -0.26 0.00 0.00 64.21 64.32 3fac n SER 83 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 3fac s ASN 84 N -2.46 -0.81 0.00 4.04 2.47 -1.24 -5.02 114.94 111.92 3fac s ASN 84 Ca 0.00 0.03 0.00 0.00 0.42 0.00 0.00 52.86 53.31 3fac s ASN 84 Cb 0.00 1.45 0.00 0.00 -1.45 0.00 0.00 41.25 41.25 3fac s ASN 84 CO 0.00 -0.14 0.29 -2.65 -3.72 0.00 0.00 177.10 170.88 3fac n PRO 85 N 5.05 0.32 -0.03 0.43 -0.02 -1.24 -2.05 135.00 137.45 3fac n PRO 85 Ca 0.08 0.00 0.04 0.00 -2.02 0.00 0.00 63.50 61.60 3fac n PRO 85 Cb 0.57 -1.03 0.05 0.00 -0.02 0.00 0.00 33.50 33.07 3fac n PRO 85 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 3fac n GLU 86 N -0.33 0.82 -4.29 -0.52 -0.58 -1.26 -5.00 120.64 109.49 3fac n GLU 86 Ca 0.00 -1.19 -0.22 0.00 -0.42 0.00 0.00 57.16 55.33 3fac n GLU 86 Cb 0.02 -1.15 -0.12 0.00 -0.57 0.00 0.00 31.44 29.62 3fac n GLU 86 CO 0.00 0.00 0.00 -1.21 -0.48 0.00 0.00 177.13 175.44 3fac s GLU 87 N -0.71 1.15 0.25 3.49 2.02 -0.87 -2.26 118.70 121.76 3fac s GLU 87 Ca 0.10 -1.25 0.09 0.00 0.02 0.00 0.00 54.97 53.93 3fac s GLU 87 Cb 0.06 -1.26 -0.04 0.00 0.10 0.00 0.00 34.13 32.99 3fac s GLU 87 CO 0.09 0.27 0.03 0.71 0.02 0.00 0.00 175.26 176.39 3fac s TYR 88 N -1.64 2.80 -0.18 1.61 2.02 0.64 -2.25 117.35 120.34 3fac s TYR 88 Ca 0.10 -0.19 -0.00 0.00 -0.37 0.00 0.00 57.07 56.61 3fac s TYR 88 Cb -0.08 -1.27 0.01 0.00 -0.40 0.00 0.00 41.96 40.22 3fac s TYR 88 CO 0.05 0.58 -0.14 0.20 -1.57 0.00 0.00 175.55 174.67 3fac s GLY 89 N -3.57 1.47 -0.05 0.71 0.00 0.37 -2.98 107.32 103.27 3fac s GLY 89 Ca 0.31 -1.14 0.03 0.00 0.00 0.00 0.00 44.72 43.91 3fac s GLY 89 CO 0.21 0.23 -0.11 0.14 0.00 0.00 0.00 173.10 173.56 3fac s VAL 90 N 1.17 3.36 -0.66 1.40 1.01 -0.59 -0.66 120.40 125.43 3fac s VAL 90 Ca 0.01 -0.64 -0.28 0.00 0.00 0.00 0.00 61.98 61.08 3fac s VAL 90 Cb -0.14 -2.36 0.03 0.00 0.00 0.00 0.00 36.38 33.91 3fac s VAL 90 CO -0.06 0.57 1.27 0.21 0.00 0.00 0.00 175.10 177.09 3fac s ASN 91 N -0.84 6.25 0.62 3.32 3.84 -0.63 -1.66 114.94 125.84 3fac s ASN 91 Ca 0.12 -0.17 0.29 0.00 0.21 0.00 0.00 52.86 53.32 3fac s ASN 91 Cb -0.11 -2.56 1.55 0.00 -0.55 0.00 0.00 41.25 39.59 3fac s ASN 91 CO 0.02 -1.71 1.92 -0.37 -2.79 0.00 0.00 177.10 174.17 3fac h VAL 92 N 6.12 0.22 0.00 -5.21 -1.51 -1.75 -0.19 116.25 113.93 3fac h VAL 92 Ca -0.27 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.20 3fac h VAL 92 Cb 1.06 0.66 0.00 0.00 -2.13 0.00 0.00 31.29 30.88 3fac h VAL 92 CO 1.24 0.00 0.00 0.00 -1.23 0.00 0.00 177.57 177.58 3fac n ALA 93 N -2.15 1.87 1.08 5.19 0.00 -1.26 -2.71 120.51 122.54 3fac n ALA 93 Ca 0.03 -0.04 0.12 0.00 0.00 0.00 0.00 53.44 53.55 3fac n ALA 93 Cb 0.51 -1.33 0.12 0.00 0.00 0.00 0.00 19.45 18.75 3fac n ALA 93 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.50 177.94 3fac n ILE 94 N -1.65 0.00 -2.74 0.00 -5.35 -0.08 -4.89 119.36 104.65 3fac n ILE 94 Ca 0.04 -0.26 -0.42 0.00 -0.27 0.00 0.00 62.75 61.84 3fac n ILE 94 Cb 0.24 1.07 -0.03 0.00 -1.74 0.00 0.00 39.64 39.18 3fac n ILE 94 CO 0.00 0.00 0.00 -0.76 -1.76 0.00 0.00 176.55 174.03 3fac s LEU 95 N -2.39 4.21 0.04 7.28 1.43 -1.10 -0.49 118.68 127.66 3fac s LEU 95 Ca 0.22 1.42 -0.38 0.00 -1.03 0.00 0.00 54.13 54.36 3fac s LEU 95 Cb 0.19 -3.47 -0.18 0.00 0.03 0.00 0.00 46.19 42.76 3fac s LEU 95 CO 0.51 -0.45 1.23 1.21 0.23 0.00 0.00 176.35 179.08 3fac n GLU 96 N 5.18 0.64 -2.37 1.70 4.07 -0.67 -1.51 120.64 127.69 3fac n GLU 96 Ca 0.08 0.23 -0.19 0.00 -0.06 0.00 0.00 57.16 57.22 3fac n GLU 96 Cb 0.48 -1.81 -0.01 0.00 -0.06 0.00 0.00 31.44 30.04 3fac n GLU 96 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 3fac n GLY 97 N 2.13 -0.43 2.90 8.31 0.00 -1.26 -4.97 105.19 111.88 3fac n GLY 97 Ca 0.19 -0.07 -0.30 0.00 0.00 0.00 0.00 46.02 45.83 3fac n GLY 97 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3fac s VAL 98 N -2.96 1.67 -0.15 1.61 1.01 -0.57 -5.09 120.40 115.92 3fac s VAL 98 Ca 0.00 -1.89 -0.20 0.00 0.00 0.00 0.00 61.98 59.88 3fac s VAL 98 Cb -0.00 -2.22 -0.03 0.00 0.00 0.00 0.00 36.38 34.13 3fac s VAL 98 CO 0.00 -0.59 0.59 0.21 0.00 0.00 0.00 175.10 175.31 3fac s ASN 99 N 1.22 6.73 0.54 3.32 3.84 -1.26 -4.54 114.94 124.79 3fac s ASN 99 Ca 0.09 0.88 0.25 0.00 0.21 0.00 0.00 52.86 54.30 3fac s ASN 99 Cb -0.18 -2.34 1.53 0.00 -0.55 0.00 0.00 41.25 39.70 3fac s ASN 99 CO -0.15 -0.16 2.15 1.55 -2.79 0.00 0.00 177.10 177.71 3fac h PRO 100 N 7.12 0.00 -0.77 0.43 0.13 -1.94 -2.62 132.00 134.36 3fac h PRO 100 Ca -0.36 0.00 0.12 0.00 -0.87 0.00 0.00 66.00 64.88 3fac h PRO 100 Cb 1.17 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.24 3fac h PRO 100 CO 0.76 0.06 0.51 -0.09 -0.23 0.00 0.00 178.00 179.01 3fac h ARG 101 N 0.00 0.58 0.00 0.86 2.43 -1.95 -1.17 114.38 115.13 3fac h ARG 101 Ca -0.00 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.13 3fac h ARG 101 Cb 0.15 -0.13 0.00 0.00 -0.42 0.00 0.00 29.97 29.57 3fac h ARG 101 CO 0.01 0.39 0.00 -0.44 -1.51 0.00 0.00 179.97 178.41 3fac h ASP 102 N 0.60 0.00 0.71 -3.80 3.32 -1.89 -2.98 116.42 112.38 3fac h ASP 102 Ca 0.37 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.38 3fac h ASP 102 Cb 0.61 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.15 3fac h ASP 102 CO -0.14 0.00 -0.18 -0.07 -1.72 0.00 0.00 179.24 177.13 3fac h LEU 103 N 0.00 0.00 0.00 1.55 3.38 -1.36 -3.49 115.31 115.39 3fac h LEU 103 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3fac h LEU 103 Cb 0.53 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.28 3fac h LEU 103 CO 0.00 0.18 0.00 0.61 0.09 0.00 0.00 178.44 179.32 3fac n GLY 104 N -0.17 -1.65 3.51 0.83 0.00 -1.13 -4.77 105.19 101.81 3fac n GLY 104 Ca -0.01 -1.52 -0.47 0.00 0.00 0.00 0.00 46.02 44.03 3fac n GLY 104 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3fac n GLU 105 N -1.86 1.40 -3.91 1.61 4.07 -1.26 -4.95 120.64 115.74 3fac n GLU 105 Ca 0.00 0.36 -0.28 0.00 -0.06 0.00 0.00 57.16 57.19 3fac n GLU 105 Cb 0.00 -2.79 -0.03 0.00 -0.06 0.00 0.00 31.44 28.55 3fac n GLU 105 CO 0.00 0.00 0.00 0.14 -0.06 0.00 0.00 177.13 177.21 3fac s VAL 106 N 7.98 5.33 0.31 6.31 -7.23 -1.26 -5.11 120.40 126.73 3fac s VAL 106 Ca 1.06 -0.54 -0.05 0.00 -1.81 0.00 0.00 61.98 60.64 3fac s VAL 106 Cb -0.63 -3.70 0.08 0.00 0.56 0.00 0.00 36.38 32.69 3fac s VAL 106 CO 0.43 -0.02 0.27 -0.81 -0.31 0.00 0.00 175.10 174.66 3fac n PRO 107 N -0.26 -1.65 -4.44 4.82 -0.04 -1.26 -4.87 135.00 127.30 3fac n PRO 107 Ca -0.06 -0.43 -0.21 0.00 -0.04 0.00 0.00 63.50 62.76 3fac n PRO 107 Cb 0.53 -0.42 -0.10 0.00 -0.04 0.00 0.00 33.50 33.47 3fac n PRO 107 CO 0.00 0.00 0.00 -1.58 -0.04 0.00 0.00 175.50 173.88 3fac s TRP 108 N -1.48 1.86 -0.06 0.54 0.52 -1.26 -2.69 118.94 116.37 3fac s TRP 108 Ca 0.18 -1.05 0.00 0.00 0.02 0.00 0.00 56.10 55.25 3fac s TRP 108 Cb -0.02 -1.20 0.00 0.00 -1.15 0.00 0.00 33.47 31.11 3fac s TRP 108 CO 0.14 -0.10 0.52 2.41 0.02 0.00 0.00 176.95 179.93