#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ira n SER 8 N 0.00 0.00 -4.27 6.43 3.41 -1.26 -5.00 113.62 112.93 1ira n SER 8 Ca 0.00 0.02 -0.15 0.00 -0.26 0.00 0.00 58.87 58.49 1ira n SER 8 Cb 0.00 -0.12 -0.10 0.00 -0.26 0.00 0.00 64.21 63.73 1ira n SER 8 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 1ira s LYS 9 N -0.24 1.33 0.28 4.33 -0.14 -1.26 -5.07 119.74 118.97 1ira s LYS 9 Ca 0.00 -1.71 0.09 0.00 -1.36 0.00 0.00 55.97 52.99 1ira s LYS 9 Cb 0.00 -0.05 -0.05 0.00 -1.68 0.00 0.00 37.83 36.05 1ira s LYS 9 CO 0.00 -0.34 -0.13 0.00 -0.76 0.00 0.00 175.35 174.12 1ira s MET 10 N -4.08 1.62 -0.00 1.68 0.23 -1.26 -4.56 119.30 112.93 1ira s MET 10 Ca 0.38 -1.78 0.00 0.00 -1.03 0.00 0.00 55.69 53.26 1ira s MET 10 Cb 0.07 -1.51 0.01 0.00 -1.53 0.00 0.00 34.83 31.87 1ira s MET 10 CO 0.13 0.20 0.00 1.14 -2.03 0.00 0.00 175.02 174.46 1ira s GLN 11 N -3.60 0.04 0.13 3.16 -2.07 -0.29 -4.93 119.66 112.09 1ira s GLN 11 Ca 0.29 0.02 -0.30 0.00 -1.82 0.00 0.00 55.36 53.55 1ira s GLN 11 Cb -0.01 -0.09 -0.06 0.00 -1.09 0.00 0.00 33.01 31.76 1ira s GLN 11 CO 0.13 -0.03 0.99 0.00 -1.32 0.00 0.00 175.29 175.07 1ira s ALA 12 N 0.21 3.28 0.18 2.60 0.00 -1.26 -0.91 121.76 125.85 1ira s ALA 12 Ca -0.02 0.63 0.09 0.00 0.00 0.00 0.00 51.96 52.66 1ira s ALA 12 Cb -0.03 -3.30 -0.04 0.00 0.00 0.00 0.00 23.12 19.75 1ira s ALA 12 CO -0.01 -0.07 -0.18 -0.06 0.00 0.00 0.00 175.76 175.45 1ira s PHE 13 N -0.06 1.85 -0.04 0.00 0.40 0.26 -1.87 117.98 118.51 1ira s PHE 13 Ca 0.48 -0.47 -0.01 0.00 -0.60 0.00 0.00 56.93 56.33 1ira s PHE 13 Cb -0.25 -0.90 -0.04 0.00 0.51 0.00 0.00 43.02 42.34 1ira s PHE 13 CO 0.31 0.36 0.03 1.03 0.70 0.00 0.00 175.22 177.65 1ira s ARG 14 N -2.95 2.97 -0.01 0.44 0.52 0.75 -0.08 118.95 120.59 1ira s ARG 14 Ca 0.18 -0.48 -0.03 0.00 -0.52 0.00 0.00 55.73 54.88 1ira s ARG 14 Cb -0.05 -2.80 0.00 0.00 0.52 0.00 0.00 34.95 32.62 1ira s ARG 14 CO 0.07 0.67 0.06 -1.50 0.02 0.00 0.00 175.30 174.62 1ira s ILE 15 N -1.05 0.04 -0.28 1.52 2.07 -1.26 -2.08 121.20 120.15 1ira s ILE 15 Ca 0.18 -0.31 -0.20 0.00 -1.41 0.00 0.00 60.65 58.91 1ira s ILE 15 Cb -0.12 -0.20 0.12 0.00 0.13 0.00 0.00 42.46 42.39 1ira s ILE 15 CO 0.08 -0.17 0.92 -1.66 -1.91 0.00 0.00 174.94 172.20 1ira s TRP 16 N -0.52 -0.65 1.19 3.50 -2.14 -1.24 -4.45 118.94 114.63 1ira s TRP 16 Ca -0.06 1.41 -0.19 0.00 2.66 0.00 0.00 56.10 59.92 1ira s TRP 16 Cb -0.04 0.39 0.28 0.00 -3.10 0.00 0.00 33.47 31.01 1ira s TRP 16 CO 0.00 -0.32 1.11 0.16 -2.66 0.00 0.00 176.95 175.25 1ira s ASP 17 N 0.88 1.05 0.59 -2.66 1.47 -0.94 -0.97 116.67 116.09 1ira s ASP 17 Ca -0.04 0.66 0.39 0.00 1.18 0.00 0.00 52.55 54.75 1ira s ASP 17 Cb -0.05 -0.93 1.99 0.00 -0.34 0.00 0.00 42.92 43.59 1ira s ASP 17 CO -0.11 -4.05 2.18 -0.37 0.68 0.00 0.00 175.17 173.51 1ira h VAL 18 N -2.53 0.00 -0.46 2.11 -1.51 -1.77 -1.43 116.25 110.67 1ira h VAL 18 Ca -0.46 -0.13 -0.02 0.00 -1.23 0.00 0.00 66.70 64.86 1ira h VAL 18 Cb 1.30 1.07 -0.01 0.00 -2.13 0.00 0.00 31.29 31.52 1ira h VAL 18 CO 0.36 0.00 0.02 0.59 -1.23 0.00 0.00 177.57 177.31 1ira n ASN 19 N -2.96 4.64 0.00 4.19 3.02 -1.26 -4.93 115.26 117.96 1ira n ASN 19 Ca -0.02 -2.74 0.00 0.00 -0.03 0.00 0.00 54.58 51.79 1ira n ASN 19 Cb 0.13 -0.65 0.00 0.00 -0.61 0.00 0.00 39.78 38.65 1ira n ASN 19 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1ira n GLN 20 N 0.43 -1.54 -2.45 3.52 1.13 -0.54 -4.98 117.38 112.96 1ira n GLN 20 Ca 0.22 0.38 -0.38 0.00 -1.94 0.00 0.00 57.00 55.29 1ira n GLN 20 Cb 1.00 -4.64 -0.03 0.00 0.11 0.00 0.00 30.24 26.68 1ira n GLN 20 CO 0.00 0.00 0.00 0.15 -1.44 0.00 0.00 177.06 175.77 1ira s LYS 21 N -1.61 4.19 0.43 -1.09 1.02 -1.26 -4.83 119.74 116.59 1ira s LYS 21 Ca 0.00 1.67 0.07 0.00 0.02 0.00 0.00 55.97 57.72 1ira s LYS 21 Cb 0.00 -2.68 -0.05 0.00 -0.52 0.00 0.00 37.83 34.57 1ira s LYS 21 CO 0.00 -0.15 0.11 0.95 -0.92 0.00 0.00 175.35 175.34 1ira s THR 22 N -1.50 2.06 -0.06 2.17 -4.23 -0.21 -2.22 115.64 111.65 1ira s THR 22 Ca 0.56 -1.82 -0.04 0.00 -1.18 0.00 0.00 61.69 59.21 1ira s THR 22 Cb -0.26 -2.88 -0.04 0.00 1.34 0.00 0.00 72.50 70.65 1ira s THR 22 CO 0.33 0.00 0.11 -0.36 -0.54 0.00 0.00 174.62 174.17 1ira s PHE 23 N -2.67 3.44 0.19 3.99 0.08 -1.26 -1.55 117.98 120.19 1ira s PHE 23 Ca 0.35 0.36 -0.22 0.00 0.12 0.00 0.00 56.93 57.54 1ira s PHE 23 Cb 0.06 -1.84 0.05 0.00 -0.57 0.00 0.00 43.02 40.72 1ira s PHE 23 CO 0.19 0.63 0.61 1.52 -0.10 0.00 0.00 175.22 178.07 1ira s TYR 24 N -1.12 -0.40 -0.13 0.36 -0.85 -0.53 -0.88 117.35 113.81 1ira s TYR 24 Ca 0.20 0.11 -0.17 0.00 -0.52 0.00 0.00 57.07 56.69 1ira s TYR 24 Cb -0.12 0.56 -0.04 0.00 0.38 0.00 0.00 41.96 42.74 1ira s TYR 24 CO 0.10 -0.94 0.43 -0.51 -1.52 0.00 0.00 175.55 173.11 1ira s LEU 25 N -2.80 4.27 -0.23 -3.49 1.43 -1.26 -0.85 118.68 115.75 1ira s LEU 25 Ca 0.04 0.74 -0.00 0.00 -1.03 0.00 0.00 54.13 53.88 1ira s LEU 25 Cb -0.02 -2.61 0.06 0.00 0.03 0.00 0.00 46.19 43.65 1ira s LEU 25 CO -0.07 0.03 -0.02 -0.60 0.23 0.00 0.00 176.35 175.92 1ira s ARG 26 N 0.54 1.35 -1.29 1.70 3.52 0.04 -4.74 118.95 120.08 1ira s ARG 26 Ca 0.23 -0.88 -0.03 0.00 -0.13 0.00 0.00 55.73 54.92 1ira s ARG 26 Cb -0.15 -2.47 0.01 0.00 -1.56 0.00 0.00 34.95 30.79 1ira s ARG 26 CO 0.09 -0.63 0.96 -1.71 -0.81 0.00 0.00 175.30 173.19 1ira n ASN 27 N 4.76 -2.93 -2.89 -2.12 5.15 -1.26 -1.48 115.26 114.49 1ira n ASN 27 Ca -0.10 -0.67 -0.20 0.00 -0.60 0.00 0.00 54.58 53.00 1ira n ASN 27 Cb 0.45 -4.71 0.01 0.00 -0.53 0.00 0.00 39.78 34.99 1ira n ASN 27 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1ira n ASN 28 N -3.06 -4.84 -3.87 1.20 5.15 -1.26 -4.96 115.26 103.62 1ira n ASN 28 Ca -0.20 -0.16 -0.23 0.00 -0.60 0.00 0.00 54.58 53.39 1ira n ASN 28 Cb 0.64 -3.99 -0.17 0.00 -0.53 0.00 0.00 39.78 35.72 1ira n ASN 28 CO 0.00 0.00 0.00 -1.58 1.40 0.00 0.00 177.26 177.08 1ira s GLN 29 N -5.53 1.03 0.06 1.20 0.74 -0.55 -4.94 119.66 111.66 1ira s GLN 29 Ca 0.21 -0.10 -0.31 0.00 0.05 0.00 0.00 55.36 55.22 1ira s GLN 29 Cb -0.10 -1.15 -0.08 0.00 1.10 0.00 0.00 33.01 32.78 1ira s GLN 29 CO 0.26 -0.20 1.63 -1.17 -0.55 0.00 0.00 175.29 175.26 1ira s LEU 30 N 1.48 4.36 0.16 3.68 2.96 -1.26 -0.78 118.68 129.29 1ira s LEU 30 Ca -0.01 2.44 0.04 0.00 -0.22 0.00 0.00 54.13 56.37 1ira s LEU 30 Cb -0.13 -3.56 -0.05 0.00 0.50 0.00 0.00 46.19 42.95 1ira s LEU 30 CO -0.04 -0.87 -0.06 0.68 -1.32 0.00 0.00 176.35 174.74 1ira s VAL 31 N 2.68 1.02 -0.09 1.68 -7.23 -0.03 -1.37 120.40 117.06 1ira s VAL 31 Ca 0.73 -2.03 0.02 0.00 -1.81 0.00 0.00 61.98 58.89 1ira s VAL 31 Cb -0.39 -1.96 -0.02 0.00 0.56 0.00 0.00 36.38 34.57 1ira s VAL 31 CO 0.32 -0.64 -0.16 0.00 -0.31 0.00 0.00 175.10 174.30 1ira s ALA 32 N -3.42 2.53 0.00 1.32 0.00 0.50 -1.45 121.76 121.23 1ira s ALA 32 Ca 0.19 -0.95 0.00 0.00 0.00 0.00 0.00 51.96 51.20 1ira s ALA 32 Cb 0.04 -1.01 0.00 0.00 0.00 0.00 0.00 23.12 22.15 1ira s ALA 32 CO 0.02 0.38 0.00 0.41 0.00 0.00 0.00 175.76 176.57 1ira n GLY 33 N 3.02 1.61 3.50 0.00 0.00 -0.60 0.15 105.19 112.87 1ira n GLY 33 Ca -0.18 -0.95 -0.35 0.00 0.00 0.00 0.00 46.02 44.54 1ira n GLY 33 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1ira s TYR 34 N -7.13 3.10 -0.11 1.61 2.02 -1.26 -1.05 117.35 114.53 1ira s TYR 34 Ca 0.00 -0.29 -0.03 0.00 -0.37 0.00 0.00 57.07 56.39 1ira s TYR 34 Cb 0.00 -2.09 -0.03 0.00 -0.40 0.00 0.00 41.96 39.44 1ira s TYR 34 CO 0.00 -0.13 -0.01 -0.51 -1.57 0.00 0.00 175.55 173.34 1ira s LEU 35 N 0.84 3.49 0.35 -1.29 1.43 -1.26 -5.06 118.68 117.19 1ira s LEU 35 Ca 0.02 0.05 0.05 0.00 -1.03 0.00 0.00 54.13 53.22 1ira s LEU 35 Cb -0.14 -1.81 -0.01 0.00 0.03 0.00 0.00 46.19 44.26 1ira s LEU 35 CO 0.02 0.30 0.50 -1.10 0.23 0.00 0.00 176.35 176.31 1ira s GLN 36 N -0.42 3.12 0.00 1.70 -0.21 -1.26 -4.80 119.66 117.80 1ira s GLN 36 Ca 0.07 -0.90 -0.01 0.00 0.02 0.00 0.00 55.36 54.54 1ira s GLN 36 Cb -0.12 -2.78 -0.00 0.00 1.00 0.00 0.00 33.01 31.11 1ira s GLN 36 CO 0.02 0.01 0.07 0.41 -2.12 0.00 0.00 175.29 173.69 1ira n GLY 37 N -1.71 -0.19 0.32 3.09 0.00 -1.26 -0.17 105.19 105.27 1ira n GLY 37 Ca -0.00 0.05 -0.04 0.00 0.00 0.00 0.00 46.02 46.02 1ira n GLY 37 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ira h PRO 38 N 0.00 1.08 0.00 1.61 0.13 -2.05 -2.61 132.00 130.15 1ira h PRO 38 Ca 0.00 -0.08 0.00 0.00 -0.87 0.00 0.00 66.00 65.05 1ira h PRO 38 Cb 0.01 -0.24 0.00 0.00 0.13 0.00 0.00 31.00 30.90 1ira h PRO 38 CO -0.02 0.74 0.00 0.09 -0.23 0.00 0.00 178.00 178.58 1ira n ASN 39 N -4.49 0.00 0.14 1.44 3.02 0.77 -3.97 115.26 112.16 1ira n ASN 39 Ca 0.08 -0.86 0.18 0.00 -0.03 0.00 0.00 54.58 53.95 1ira n ASN 39 Cb 0.03 -0.04 0.76 0.00 -0.61 0.00 0.00 39.78 39.92 1ira n ASN 39 CO 0.00 0.00 0.00 1.62 -2.62 0.00 0.00 177.26 176.26 1ira h VAL 40 N 0.00 0.57 0.00 2.41 3.04 -0.90 0.35 116.25 121.72 1ira h VAL 40 Ca 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.69 1ira h VAL 40 Cb 0.04 0.79 0.00 0.00 -2.01 0.00 0.00 31.29 30.12 1ira h VAL 40 CO 0.00 0.00 0.00 0.59 -1.01 0.00 0.00 177.57 177.15 1ira n ASN 41 N -4.01 0.51 -0.20 3.17 4.13 -1.25 -2.77 115.26 114.84 1ira n ASN 41 Ca 0.04 0.62 0.14 0.00 1.68 0.00 0.00 54.58 57.06 1ira n ASN 41 Cb 0.43 -0.73 0.73 0.00 -1.54 0.00 0.00 39.78 38.68 1ira n ASN 41 CO 0.00 0.00 0.00 0.18 0.28 0.00 0.00 177.26 177.72 1ira n LEU 42 N -2.06 0.63 -4.73 3.41 4.32 0.11 -4.89 117.00 113.80 1ira n LEU 42 Ca 0.03 -0.22 -0.42 0.00 -0.02 0.00 0.00 56.01 55.38 1ira n LEU 42 Cb 0.24 -0.01 -0.03 0.00 -1.62 0.00 0.00 43.42 42.00 1ira n LEU 42 CO 0.20 0.11 1.04 -0.70 -1.22 0.00 0.00 177.39 176.82 1ira s GLU 43 N -1.99 4.34 -0.18 3.23 2.12 -1.11 -4.48 118.70 120.63 1ira s GLU 43 Ca 0.42 2.13 -0.13 0.00 0.36 0.00 0.00 54.97 57.75 1ira s GLU 43 Cb 0.21 -3.19 -0.05 0.00 0.26 0.00 0.00 34.13 31.36 1ira s GLU 43 CO 0.34 -0.35 0.27 -1.21 -0.54 0.00 0.00 175.26 173.77 1ira s GLU 44 N 0.19 4.23 0.25 4.30 0.41 -0.06 -5.00 118.70 123.03 1ira s GLU 44 Ca 0.60 0.04 -0.04 0.00 -0.41 0.00 0.00 54.97 55.16 1ira s GLU 44 Cb -0.38 -3.44 -0.05 0.00 -1.78 0.00 0.00 34.13 28.48 1ira s GLU 44 CO 0.37 0.21 0.49 0.15 -0.49 0.00 0.00 175.26 175.99 1ira s LYS 45 N 0.58 3.60 -0.29 1.61 1.02 -1.26 -4.67 119.74 120.32 1ira s LYS 45 Ca 0.15 -0.10 -0.11 0.00 0.02 0.00 0.00 55.97 55.94 1ira s LYS 45 Cb -0.13 -2.72 -0.04 0.00 -0.52 0.00 0.00 37.83 34.43 1ira s LYS 45 CO 0.03 0.29 0.18 0.42 -0.92 0.00 0.00 175.35 175.36 1ira s ILE 46 N -1.99 5.16 -0.13 2.17 -1.09 0.89 -4.56 121.20 121.65 1ira s ILE 46 Ca 0.42 0.03 -0.21 0.00 -2.23 0.00 0.00 60.65 58.67 1ira s ILE 46 Cb -0.11 -3.50 -0.03 0.00 -1.58 0.00 0.00 42.46 37.24 1ira s ILE 46 CO 0.29 0.20 0.59 -1.81 -1.23 0.00 0.00 174.94 172.99 1ira s ASP 47 N 1.73 6.76 0.10 3.58 1.01 0.43 0.88 116.67 131.17 1ira s ASP 47 Ca 0.07 0.92 0.09 0.00 0.71 0.00 0.00 52.55 54.33 1ira s ASP 47 Cb -0.16 -2.34 -0.04 0.00 1.01 0.00 0.00 42.92 41.39 1ira s ASP 47 CO 0.10 -0.13 -0.22 0.68 0.21 0.00 0.00 175.17 175.81 1ira s VAL 48 N 1.15 1.82 -0.17 -1.27 -7.23 -0.09 -1.22 120.40 113.39 1ira s VAL 48 Ca 0.30 -1.56 -0.00 0.00 -1.81 0.00 0.00 61.98 58.91 1ira s VAL 48 Cb -0.16 -1.64 0.04 0.00 0.56 0.00 0.00 36.38 35.18 1ira s VAL 48 CO 0.12 -0.01 -0.07 -0.69 -0.31 0.00 0.00 175.10 174.15 1ira s VAL 49 N -1.11 1.26 -0.02 1.32 1.01 -1.03 -1.14 120.40 120.69 1ira s VAL 49 Ca 0.08 -0.71 -0.30 0.00 0.00 0.00 0.00 61.98 61.05 1ira s VAL 49 Cb -0.10 -1.39 -0.05 0.00 0.00 0.00 0.00 36.38 34.84 1ira s VAL 49 CO 0.04 0.17 1.31 -2.16 0.00 0.00 0.00 175.10 174.47 1ira s PRO 50 N 1.57 4.32 -0.04 2.72 0.04 -1.26 -1.41 135.00 140.93 1ira s PRO 50 Ca 0.01 1.85 -0.01 0.00 0.04 0.00 0.00 61.00 62.88 1ira s PRO 50 Cb -0.15 -3.55 -0.00 0.00 0.04 0.00 0.00 34.50 30.83 1ira s PRO 50 CO -0.08 -0.51 -0.03 0.82 0.04 0.00 0.00 177.00 177.24 1ira h ILE 51 N 4.92 0.00 -4.31 0.56 2.04 -1.59 -3.46 117.51 115.67 1ira h ILE 51 Ca -0.37 -0.38 -0.25 0.00 1.00 0.00 0.00 64.86 64.86 1ira h ILE 51 Cb 1.17 0.00 -0.15 0.00 -0.74 0.00 0.00 36.82 37.11 1ira h ILE 51 CO 0.89 0.00 -0.63 -1.61 0.00 0.00 0.00 178.15 176.80 1ira s GLU 52 N -1.31 1.16 0.24 2.37 2.02 -1.17 -5.03 118.70 116.98 1ira s GLU 52 Ca -0.02 -1.60 -0.31 0.00 0.02 0.00 0.00 54.97 53.06 1ira s GLU 52 Cb 0.00 0.11 -0.12 0.00 0.10 0.00 0.00 34.13 34.22 1ira s GLU 52 CO 0.03 -0.31 1.68 -0.35 0.02 0.00 0.00 175.26 176.33 1ira n PRO 53 N -0.26 2.76 -0.99 0.39 -0.04 -1.26 -1.24 135.00 134.35 1ira n PRO 53 Ca -0.01 0.99 0.00 0.00 -0.04 0.00 0.00 63.50 64.44 1ira n PRO 53 Cb 0.65 -2.82 0.00 0.00 -0.04 0.00 0.00 33.50 31.30 1ira n PRO 53 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1ira n HIS 54 N 3.34 0.00 -4.39 0.54 8.25 -1.26 -5.01 115.22 116.69 1ira n HIS 54 Ca 0.13 0.00 -0.21 0.00 -0.26 0.00 0.00 57.72 57.38 1ira n HIS 54 Cb 0.35 -0.05 -0.16 0.00 1.12 0.00 0.00 29.99 31.26 1ira n HIS 54 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1ira s ALA 55 N -2.87 0.93 0.20 -1.41 0.00 -0.37 -0.07 121.76 118.16 1ira s ALA 55 Ca 0.00 -0.27 -0.21 0.00 0.00 0.00 0.00 51.96 51.47 1ira s ALA 55 Cb 0.00 -0.42 0.05 0.00 0.00 0.00 0.00 23.12 22.75 1ira s ALA 55 CO 0.00 0.09 0.62 -0.48 0.00 0.00 0.00 175.76 175.99 1ira s LEU 56 N 0.53 -0.34 -0.14 0.00 0.05 -0.66 -1.39 118.68 116.74 1ira s LEU 56 Ca -0.09 -0.28 -0.09 0.00 0.05 0.00 0.00 54.13 53.72 1ira s LEU 56 Cb -0.12 2.54 -0.04 0.00 -2.05 0.00 0.00 46.19 46.51 1ira s LEU 56 CO 0.01 -1.10 0.16 -0.36 -0.55 0.00 0.00 176.35 174.52 1ira s PHE 57 N -3.83 3.54 -0.08 3.48 0.08 -0.50 -0.67 117.98 120.01 1ira s PHE 57 Ca 0.06 0.50 0.01 0.00 0.12 0.00 0.00 56.93 57.62 1ira s PHE 57 Cb -0.02 -2.05 -0.02 0.00 -0.57 0.00 0.00 43.02 40.35 1ira s PHE 57 CO -0.05 0.57 -0.11 -0.51 -0.10 0.00 0.00 175.22 175.02 1ira s LEU 58 N -0.53 2.89 0.32 -0.37 1.43 -1.20 -2.45 118.68 118.77 1ira s LEU 58 Ca 0.14 -0.17 -0.14 0.00 -1.03 0.00 0.00 54.13 52.93 1ira s LEU 58 Cb -0.12 -1.62 0.02 0.00 0.03 0.00 0.00 46.19 44.50 1ira s LEU 58 CO 0.03 0.29 0.64 -0.83 0.23 0.00 0.00 176.35 176.71 1ira s GLY 59 N -0.41 0.52 0.22 -3.19 0.00 -0.36 -1.50 107.32 102.61 1ira s GLY 59 Ca 0.05 -0.83 0.01 0.00 0.00 0.00 0.00 44.72 43.95 1ira s GLY 59 CO 0.02 -0.46 0.08 -0.26 0.00 0.00 0.00 173.10 172.48 1ira s ILE 60 N -3.21 0.47 -0.99 0.90 -4.36 0.08 -0.43 121.20 113.67 1ira s ILE 60 Ca 0.19 -1.99 -0.09 0.00 -0.26 0.00 0.00 60.65 58.50 1ira s ILE 60 Cb -0.03 -2.47 -0.03 0.00 1.25 0.00 0.00 42.46 41.17 1ira s ILE 60 CO 0.12 -0.13 0.82 1.41 0.24 0.00 0.00 174.94 177.39 1ira n HIS 61 N -0.37 -2.40 -2.10 1.37 8.25 -1.26 -2.44 115.22 116.28 1ira n HIS 61 Ca -0.01 0.80 -0.20 0.00 -0.26 0.00 0.00 57.72 58.05 1ira n HIS 61 Cb 0.65 -3.84 -0.04 0.00 1.12 0.00 0.00 29.99 27.89 1ira n HIS 61 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1ira n GLY 62 N -1.51 0.37 2.20 -1.41 0.00 -1.26 -1.48 105.19 102.10 1ira n GLY 62 Ca -0.08 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.87 1ira n GLY 62 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ira n GLY 63 N -0.76 0.80 0.08 -0.02 0.00 -1.02 -4.88 105.19 99.39 1ira n GLY 63 Ca -0.22 -0.69 -0.04 0.00 0.00 0.00 0.00 46.02 45.07 1ira n GLY 63 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1ira h LYS 64 N 0.00 0.00 -4.96 1.61 1.79 -0.98 0.97 116.57 115.00 1ira h LYS 64 Ca -0.16 0.00 -0.53 0.00 -2.18 0.00 0.00 60.65 57.79 1ira h LYS 64 Cb 0.59 0.00 -0.32 0.00 -1.58 0.00 0.00 32.23 30.92 1ira h LYS 64 CO 0.22 0.86 -0.82 -1.64 -1.08 0.00 0.00 179.45 176.99 1ira s MET 65 N -2.82 1.64 0.05 3.15 -1.94 -1.13 -1.95 119.30 116.30 1ira s MET 65 Ca 0.02 -0.50 0.08 0.00 -1.71 0.00 0.00 55.69 53.57 1ira s MET 65 Cb 0.10 -1.41 -0.03 0.00 2.01 0.00 0.00 34.83 35.50 1ira s MET 65 CO 0.80 0.16 -0.19 0.00 -0.01 0.00 0.00 175.02 175.77 1ira s LEU 67 N -1.50 4.47 0.15 0.00 1.02 -0.56 -1.40 118.68 120.86 1ira s LEU 67 Ca 0.15 1.86 -0.14 0.00 0.02 0.00 0.00 54.13 56.02 1ira s LEU 67 Cb -0.10 -3.83 0.02 0.00 0.02 0.00 0.00 46.19 42.30 1ira s LEU 67 CO 0.05 0.03 0.39 -0.94 0.02 0.00 0.00 176.35 175.90 1ira s SER 68 N -1.44 -0.13 -0.19 2.29 1.04 -0.26 -4.30 113.70 110.70 1ira s SER 68 Ca 0.46 -0.54 -0.02 0.00 0.48 0.00 0.00 55.95 56.32 1ira s SER 68 Cb -0.21 0.48 -0.01 0.00 0.10 0.00 0.00 66.02 66.38 1ira s SER 68 CO 0.27 -0.91 -0.09 0.00 0.98 0.00 0.00 173.24 173.49 1ira s VAL 70 N 1.13 1.25 -0.18 0.00 -7.23 -0.41 -4.82 120.40 110.15 1ira s VAL 70 Ca 0.01 -1.18 0.01 0.00 -1.81 0.00 0.00 61.98 59.01 1ira s VAL 70 Cb -0.14 -1.15 0.02 0.00 0.56 0.00 0.00 36.38 35.67 1ira s VAL 70 CO -0.02 -0.05 -0.20 -0.54 -0.31 0.00 0.00 175.10 173.99 1ira s LYS 71 N -1.41 3.00 -0.74 4.82 1.02 -1.26 -0.59 119.74 124.58 1ira s LYS 71 Ca 0.02 -0.82 -0.17 0.00 0.02 0.00 0.00 55.97 55.02 1ira s LYS 71 Cb -0.09 -2.58 0.15 0.00 -0.52 0.00 0.00 37.83 34.80 1ira s LYS 71 CO 0.02 -0.20 0.80 0.45 -0.92 0.00 0.00 175.35 175.49 1ira s SER 72 N 1.28 6.49 0.00 2.83 0.15 0.01 -4.74 113.70 119.72 1ira s SER 72 Ca 0.05 -2.06 0.00 0.00 0.70 0.00 0.00 55.95 54.64 1ira s SER 72 Cb -0.13 -2.28 0.00 0.00 -1.71 0.00 0.00 66.02 61.90 1ira s SER 72 CO -0.12 -0.88 0.00 0.61 1.20 0.00 0.00 173.24 174.04 1ira n GLY 73 N 4.85 2.05 0.00 9.45 0.00 -1.26 -1.72 105.19 118.56 1ira n GLY 73 Ca 0.06 0.05 0.00 0.00 0.00 0.00 0.00 46.02 46.13 1ira n GLY 73 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1ira n ASP 74 N 4.03 0.00 -4.55 1.61 3.85 -1.26 -5.03 116.55 115.20 1ira n ASP 74 Ca 0.00 0.00 -0.41 0.00 -0.71 0.00 0.00 54.79 53.67 1ira n ASP 74 Cb 0.00 0.00 -0.03 0.00 -1.35 0.00 0.00 41.12 39.74 1ira n ASP 74 CO 0.00 0.00 0.00 -0.70 -1.01 0.00 0.00 177.20 175.49 1ira s GLU 75 N 0.00 3.12 -0.12 0.11 2.12 -0.70 -4.98 118.70 118.25 1ira s GLU 75 Ca 0.00 -0.05 -0.26 0.00 0.36 0.00 0.00 54.97 55.02 1ira s GLU 75 Cb 0.00 -4.20 -0.02 0.00 0.26 0.00 0.00 34.13 30.17 1ira s GLU 75 CO 0.00 -2.21 0.86 0.99 -0.54 0.00 0.00 175.26 174.36 1ira s THR 76 N 6.25 4.89 0.04 -1.70 2.01 -1.26 -0.81 115.64 125.05 1ira s THR 76 Ca 0.41 1.72 -0.03 0.00 0.31 0.00 0.00 61.69 64.11 1ira s THR 76 Cb -0.09 -4.17 -0.02 0.00 0.01 0.00 0.00 72.50 68.23 1ira s THR 76 CO 0.17 0.07 0.02 0.00 -0.69 0.00 0.00 174.62 174.19 1ira s ARG 77 N 1.80 0.52 0.17 4.92 1.70 0.24 -4.87 118.95 123.42 1ira s ARG 77 Ca 0.41 -0.84 -0.08 0.00 -0.47 0.00 0.00 55.73 54.75 1ira s ARG 77 Cb -0.17 0.19 -0.06 0.00 -0.57 0.00 0.00 34.95 34.33 1ira s ARG 77 CO 0.16 -0.11 0.46 -1.17 -1.08 0.00 0.00 175.30 173.56 1ira s LEU 78 N -2.16 4.25 -0.03 -1.89 2.96 -1.26 -1.28 118.68 119.27 1ira s LEU 78 Ca -0.05 0.78 -0.29 0.00 -0.22 0.00 0.00 54.13 54.35 1ira s LEU 78 Cb -0.01 -3.40 0.08 0.00 0.50 0.00 0.00 46.19 43.36 1ira s LEU 78 CO -0.05 0.03 0.71 0.00 -1.32 0.00 0.00 176.35 175.72 1ira s GLN 79 N -2.54 1.03 -0.09 1.98 -2.07 -0.41 -4.96 119.66 112.60 1ira s GLN 79 Ca 0.42 0.11 -0.13 0.00 -1.82 0.00 0.00 55.36 53.93 1ira s GLN 79 Cb -0.12 0.48 -0.05 0.00 -1.09 0.00 0.00 33.01 32.23 1ira s GLN 79 CO 0.22 -0.35 0.31 -0.51 -1.32 0.00 0.00 175.29 173.64 1ira s LEU 80 N -1.48 4.36 0.05 2.60 1.43 -1.26 -1.11 118.68 123.27 1ira s LEU 80 Ca -0.07 0.67 0.06 0.00 -1.03 0.00 0.00 54.13 53.77 1ira s LEU 80 Cb -0.00 -2.40 -0.03 0.00 0.03 0.00 0.00 46.19 43.79 1ira s LEU 80 CO 0.05 0.24 -0.18 -1.61 0.23 0.00 0.00 176.35 175.07 1ira s GLU 81 N -0.37 1.13 -1.14 1.70 2.02 -0.49 -4.94 118.70 116.60 1ira s GLU 81 Ca 0.19 -0.91 -0.19 0.00 0.02 0.00 0.00 54.97 54.08 1ira s GLU 81 Cb -0.14 -1.23 0.10 0.00 0.10 0.00 0.00 34.13 32.96 1ira s GLU 81 CO 0.08 0.30 1.50 0.00 0.02 0.00 0.00 175.26 177.15 1ira s ALA 82 N -0.91 3.31 -0.04 5.21 0.00 -1.26 -0.69 121.76 127.37 1ira s ALA 82 Ca 0.04 -2.81 -0.02 0.00 0.00 0.00 0.00 51.96 49.18 1ira s ALA 82 Cb -0.09 -4.41 0.03 0.00 0.00 0.00 0.00 23.12 18.65 1ira s ALA 82 CO 0.02 -3.22 0.09 0.14 0.00 0.00 0.00 175.76 172.79 1ira s VAL 83 N 3.63 -0.04 -0.01 0.00 -7.23 -0.82 -4.98 120.40 110.95 1ira s VAL 83 Ca 0.46 0.15 -0.30 0.00 -1.81 0.00 0.00 61.98 60.48 1ira s VAL 83 Cb 0.00 -0.16 -0.05 0.00 0.56 0.00 0.00 36.38 36.73 1ira s VAL 83 CO -0.01 0.06 1.38 0.21 -0.31 0.00 0.00 175.10 176.43 1ira s ASN 84 N 0.86 6.87 0.44 4.85 3.84 -1.26 -3.86 114.94 126.69 1ira s ASN 84 Ca -0.07 2.08 0.20 0.00 0.21 0.00 0.00 52.86 55.28 1ira s ASN 84 Cb -0.09 -2.56 1.16 0.00 -0.55 0.00 0.00 41.25 39.21 1ira s ASN 84 CO -0.04 -0.71 1.87 -0.29 -2.79 0.00 0.00 177.10 175.15 1ira h ILE 85 N 4.93 0.67 0.00 -5.21 2.10 -1.11 -1.72 117.51 117.17 1ira h ILE 85 Ca -0.37 -0.11 -0.10 0.00 1.08 0.00 0.00 64.86 65.36 1ira h ILE 85 Cb 1.18 0.32 -0.01 0.00 -1.09 0.00 0.00 36.82 37.21 1ira h ILE 85 CO 0.90 0.06 -0.46 0.71 -1.08 0.00 0.00 178.15 178.28 1ira h THR 86 N 0.32 1.24 0.00 2.19 1.35 -1.90 -2.88 112.91 113.23 1ira h THR 86 Ca 0.44 -1.63 0.00 0.00 -0.55 0.00 0.00 66.41 64.67 1ira h THR 86 Cb 1.22 1.90 0.00 0.00 -1.73 0.00 0.00 68.15 69.54 1ira h THR 86 CO -0.14 0.45 0.00 0.47 -0.25 0.00 0.00 175.52 176.06 1ira n ASP 87 N -3.86 0.00 -4.77 5.36 8.00 -0.65 -3.67 116.55 116.96 1ira n ASP 87 Ca -0.01 -0.90 -0.39 0.00 0.71 0.00 0.00 54.79 54.20 1ira n ASP 87 Cb 0.50 0.00 -0.06 0.00 -0.02 0.00 0.00 41.12 41.54 1ira n ASP 87 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 1ira s LEU 88 N -1.98 4.58 -0.02 0.64 1.02 -1.09 -5.06 118.68 116.77 1ira s LEU 88 Ca 0.42 1.73 0.04 0.00 0.02 0.00 0.00 54.13 56.33 1ira s LEU 88 Cb 0.19 -3.45 -0.00 0.00 0.02 0.00 0.00 46.19 42.94 1ira s LEU 88 CO 0.32 0.16 -0.12 -0.55 0.02 0.00 0.00 176.35 176.18 1ira s SER 89 N -1.23 1.51 0.30 2.29 0.15 -1.26 -4.30 113.70 111.16 1ira s SER 89 Ca 0.39 -0.24 0.25 0.00 0.70 0.00 0.00 55.95 57.05 1ira s SER 89 Cb -0.23 -0.28 1.04 0.00 -1.71 0.00 0.00 66.02 64.83 1ira s SER 89 CO 0.27 0.13 1.76 1.05 1.20 0.00 0.00 173.24 177.65 1ira h GLU 90 N 6.07 0.00 0.00 5.44 9.09 -1.97 -2.71 114.58 130.50 1ira h GLU 90 Ca -0.33 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.08 1ira h GLU 90 Cb 1.17 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.27 1ira h GLU 90 CO 0.49 0.00 -0.56 -0.91 0.05 0.00 0.00 179.01 178.07 1ira h ASN 91 N 0.00 0.00 -3.48 3.06 4.21 -2.00 -3.45 115.58 113.92 1ira h ASN 91 Ca 0.00 -0.09 -0.61 0.00 1.21 0.00 0.00 56.30 56.81 1ira h ASN 91 Cb 0.40 0.00 -0.11 0.00 -1.12 0.00 0.00 38.32 37.49 1ira h ASN 91 CO 0.00 0.05 0.11 -0.13 -1.29 0.00 0.00 177.43 176.16 1ira s ARG 92 N -3.22 4.13 0.18 0.81 1.81 -1.02 -4.98 118.95 116.65 1ira s ARG 92 Ca 0.05 0.51 -0.17 0.00 -1.72 0.00 0.00 55.73 54.40 1ira s ARG 92 Cb 0.11 -3.63 0.12 0.00 -0.45 0.00 0.00 34.95 31.10 1ira s ARG 92 CO 0.72 -0.35 1.65 -0.22 -0.68 0.00 0.00 175.30 176.42 1ira h LYS 93 N 7.81 -0.05 -0.99 3.54 1.63 -1.86 -2.33 116.57 124.32 1ira h LYS 93 Ca -0.29 0.00 0.10 0.00 -0.85 0.00 0.00 60.65 59.62 1ira h LYS 93 Cb 1.13 0.01 -0.08 0.00 -0.60 0.00 0.00 32.23 32.69 1ira h LYS 93 CO 0.76 -0.03 0.63 1.96 -3.45 0.00 0.00 179.45 179.32 1ira h GLN 94 N -0.05 1.01 0.00 1.90 7.50 -1.94 -2.16 115.11 121.37 1ira h GLN 94 Ca 0.21 -0.06 0.00 0.00 0.50 0.00 0.00 58.65 59.30 1ira h GLN 94 Cb 0.37 -0.23 0.00 0.00 0.05 0.00 0.00 27.48 27.68 1ira h GLN 94 CO -0.48 0.67 0.00 -0.25 -1.50 0.00 0.00 178.83 177.27 1ira n ASP 95 N -4.59 0.16 0.26 1.46 9.92 -0.88 -2.67 116.55 120.21 1ira n ASP 95 Ca 0.18 0.56 0.09 0.00 -0.53 0.00 0.00 54.79 55.08 1ira n ASP 95 Cb 0.30 -0.58 0.67 0.00 -0.64 0.00 0.00 41.12 40.87 1ira n ASP 95 CO 0.00 0.00 0.00 0.11 0.13 0.00 0.00 177.20 177.44 1ira h LYS 96 N 0.00 0.00 0.00 -1.24 1.79 -1.47 -1.92 116.57 113.73 1ira h LYS 96 Ca 0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1ira h LYS 96 Cb 0.10 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.75 1ira h LYS 96 CO 0.00 0.03 0.00 0.07 -1.08 0.00 0.00 179.45 178.47 1ira h ARG 97 N 0.00 0.00 -0.11 3.15 0.11 -1.74 -1.89 114.38 113.90 1ira h ARG 97 Ca -0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1ira h ARG 97 Cb 0.06 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.14 1ira h ARG 97 CO 0.00 0.00 0.00 1.19 0.10 0.00 0.00 179.97 181.26 1ira n PHE 98 N -2.83 0.12 -4.03 4.08 3.72 -0.72 -2.05 117.46 115.75 1ira n PHE 98 Ca -0.01 -0.06 -0.34 0.00 -0.05 0.00 0.00 57.45 56.99 1ira n PHE 98 Cb 0.14 0.00 -0.06 0.00 -0.94 0.00 0.00 39.48 38.62 1ira n PHE 98 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1ira s ALA 99 N -1.88 3.71 0.06 4.37 0.00 -0.71 -3.25 121.76 124.05 1ira s ALA 99 Ca 0.33 -0.80 0.04 0.00 0.00 0.00 0.00 51.96 51.53 1ira s ALA 99 Cb 0.21 -1.72 -0.03 0.00 0.00 0.00 0.00 23.12 21.58 1ira s ALA 99 CO 0.31 0.69 -0.12 -0.06 0.00 0.00 0.00 175.76 176.57 1ira s PHE 100 N -1.17 1.05 -0.30 0.00 0.40 0.16 -1.44 117.98 116.68 1ira s PHE 100 Ca 0.22 -0.45 -0.13 0.00 -0.60 0.00 0.00 56.93 55.97 1ira s PHE 100 Cb -0.12 -0.60 -0.04 0.00 0.51 0.00 0.00 43.02 42.77 1ira s PHE 100 CO 0.13 0.02 0.27 0.42 0.70 0.00 0.00 175.22 176.75 1ira s ILE 101 N -1.24 5.25 -0.33 0.64 1.01 0.83 -1.65 121.20 125.71 1ira s ILE 101 Ca -0.04 0.19 -0.25 0.00 0.00 0.00 0.00 60.65 60.55 1ira s ILE 101 Cb -0.10 -3.64 0.01 0.00 0.01 0.00 0.00 42.46 38.74 1ira s ILE 101 CO 0.02 0.14 0.89 -0.60 0.00 0.00 0.00 174.94 175.38 1ira s ARG 102 N 1.87 3.92 -0.09 2.79 3.52 0.90 -1.63 118.95 130.23 1ira s ARG 102 Ca 0.10 0.65 0.00 0.00 -0.13 0.00 0.00 55.73 56.35 1ira s ARG 102 Cb -0.16 -3.76 -0.03 0.00 -1.56 0.00 0.00 34.95 29.44 1ira s ARG 102 CO 0.11 -0.82 -0.08 0.45 -0.81 0.00 0.00 175.30 174.14 1ira s SER 103 N 1.73 4.49 -0.14 -2.12 0.15 -0.16 -4.78 113.70 112.86 1ira s SER 103 Ca 0.37 -0.12 0.01 0.00 0.70 0.00 0.00 55.95 56.91 1ira s SER 103 Cb -0.13 -1.33 -0.00 0.00 -1.71 0.00 0.00 66.02 62.85 1ira s SER 103 CO 0.15 0.29 -0.17 -1.81 1.20 0.00 0.00 173.24 172.90 1ira s ASP 104 N -0.36 3.52 -0.64 5.45 1.11 -1.26 -0.40 116.67 124.08 1ira s ASP 104 Ca 0.05 -0.49 0.00 0.00 0.18 0.00 0.00 52.55 52.28 1ira s ASP 104 Cb -0.12 -1.53 0.16 0.00 1.07 0.00 0.00 42.92 42.50 1ira s ASP 104 CO 0.02 0.10 0.44 -0.55 1.18 0.00 0.00 175.17 176.36 1ira s SER 105 N 0.73 5.03 1.67 0.27 0.15 0.16 -5.00 113.70 116.70 1ira s SER 105 Ca -0.07 -3.14 0.00 0.00 0.70 0.00 0.00 55.95 53.44 1ira s SER 105 Cb -0.16 -1.78 0.00 0.00 -1.71 0.00 0.00 66.02 62.38 1ira s SER 105 CO 0.01 -0.27 0.00 0.61 1.20 0.00 0.00 173.24 174.79 1ira n GLY 106 N 3.04 2.52 0.02 9.45 0.00 -1.26 -1.95 105.19 117.01 1ira n GLY 106 Ca 0.10 0.07 0.13 0.00 0.00 0.00 0.00 46.02 46.32 1ira n GLY 106 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1ira n PRO 107 N 6.42 0.07 -3.89 1.61 -0.04 -1.26 -4.92 135.00 132.99 1ira n PRO 107 Ca 0.00 -0.04 -0.22 0.00 -0.04 0.00 0.00 63.50 63.21 1ira n PRO 107 Cb 0.00 -1.50 -0.04 0.00 -0.04 0.00 0.00 33.50 31.92 1ira n PRO 107 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1ira s THR 108 N -2.95 3.53 0.22 0.52 -4.23 -0.82 -4.73 115.64 107.18 1ira s THR 108 Ca 0.13 -1.43 0.06 0.00 -1.18 0.00 0.00 61.69 59.27 1ira s THR 108 Cb 0.18 -3.17 -0.05 0.00 1.34 0.00 0.00 72.50 70.80 1ira s THR 108 CO 0.64 -0.19 -0.09 -0.89 -0.54 0.00 0.00 174.62 173.56 1ira s THR 109 N -2.31 1.51 -0.04 3.99 2.01 0.72 -0.67 115.64 120.84 1ira s THR 109 Ca 0.40 -2.13 -0.07 0.00 0.31 0.00 0.00 61.69 60.19 1ira s THR 109 Cb -0.05 -2.20 0.01 0.00 0.01 0.00 0.00 72.50 70.27 1ira s THR 109 CO 0.26 -0.48 0.18 -0.55 -0.69 0.00 0.00 174.62 173.34 1ira s SER 110 N -3.33 -0.12 -0.15 3.53 0.15 0.46 -1.26 113.70 112.97 1ira s SER 110 Ca 0.25 0.17 0.02 0.00 0.70 0.00 0.00 55.95 57.09 1ira s SER 110 Cb 0.02 0.33 0.01 0.00 -1.71 0.00 0.00 66.02 64.67 1ira s SER 110 CO 0.08 -0.19 -0.20 -0.36 1.20 0.00 0.00 173.24 173.77 1ira s PHE 111 N -0.47 2.56 -0.10 3.44 0.40 -1.26 -0.98 117.98 121.57 1ira s PHE 111 Ca -0.06 -1.37 -0.03 0.00 -0.60 0.00 0.00 56.93 54.87 1ira s PHE 111 Cb -0.04 -1.77 -0.04 0.00 0.51 0.00 0.00 43.02 41.69 1ira s PHE 111 CO 0.01 -0.66 0.04 -2.00 0.70 0.00 0.00 175.22 173.31 1ira s GLU 112 N 1.03 3.13 -0.01 0.44 2.12 -0.64 -0.91 118.70 123.86 1ira s GLU 112 Ca -0.02 -0.33 -0.30 0.00 0.36 0.00 0.00 54.97 54.68 1ira s GLU 112 Cb -0.14 -2.91 -0.05 0.00 0.26 0.00 0.00 34.13 31.28 1ira s GLU 112 CO -0.06 0.71 1.41 0.45 -0.54 0.00 0.00 175.26 177.24 1ira s SER 113 N -0.89 6.84 0.14 -1.70 0.15 0.16 -0.12 113.70 118.28 1ira s SER 113 Ca 0.13 2.10 -0.12 0.00 0.70 0.00 0.00 55.95 58.76 1ira s SER 113 Cb -0.12 -2.56 -0.02 0.00 -1.71 0.00 0.00 66.02 61.62 1ira s SER 113 CO 0.03 -0.74 1.53 0.00 1.20 0.00 0.00 173.24 175.25 1ira h ALA 114 N 8.00 0.61 0.00 5.45 0.00 -1.48 -3.06 119.26 128.78 1ira h ALA 114 Ca -0.37 -0.37 -0.11 0.00 0.00 0.00 0.00 54.91 54.06 1ira h ALA 114 Cb 1.17 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.80 1ira h ALA 114 CO 0.91 0.57 -0.51 0.00 0.00 0.00 0.00 179.25 180.22 1ira h ALA 115 N 0.84 0.76 -2.97 0.00 0.00 -1.74 -3.37 119.26 112.78 1ira h ALA 115 Ca 0.10 -0.46 -0.62 0.00 0.00 0.00 0.00 54.91 53.93 1ira h ALA 115 Cb 0.75 -0.08 -0.41 0.00 0.00 0.00 0.00 17.79 18.05 1ira h ALA 115 CO 0.06 0.63 -0.65 0.00 0.00 0.00 0.00 179.25 179.29 1ira n PRO 117 N 2.18 2.42 0.00 0.00 -0.02 -1.17 -2.19 135.00 136.22 1ira n PRO 117 Ca 0.21 0.87 0.00 0.00 -2.02 0.00 0.00 63.50 62.55 1ira n PRO 117 Cb 0.37 -2.62 0.00 0.00 -0.02 0.00 0.00 33.50 31.23 1ira n PRO 117 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1ira n GLY 118 N 2.69 3.32 3.64 -1.23 0.00 -1.26 -5.04 105.19 107.31 1ira n GLY 118 Ca 0.12 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.76 1ira n GLY 118 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1ira s TRP 119 N -2.89 3.30 0.14 1.61 0.52 -0.93 -4.57 118.94 116.12 1ira s TRP 119 Ca 0.00 0.39 0.06 0.00 0.02 0.00 0.00 56.10 56.57 1ira s TRP 119 Cb 0.00 -2.46 -0.04 0.00 -1.15 0.00 0.00 33.47 29.82 1ira s TRP 119 CO 0.00 -0.08 0.01 -0.06 0.02 0.00 0.00 176.95 176.83 1ira s PHE 120 N 1.56 2.91 0.30 -1.98 0.40 -0.80 -0.66 117.98 119.71 1ira s PHE 120 Ca 0.13 -0.09 -0.29 0.00 -0.60 0.00 0.00 56.93 56.08 1ira s PHE 120 Cb -0.15 -1.44 -0.10 0.00 0.51 0.00 0.00 43.02 41.84 1ira s PHE 120 CO 0.08 0.50 1.29 -1.17 0.70 0.00 0.00 175.22 176.62 1ira s LEU 121 N -2.72 4.44 0.15 -0.37 2.96 -0.08 -0.86 118.68 122.19 1ira s LEU 121 Ca 0.27 2.60 -0.17 0.00 -0.22 0.00 0.00 54.13 56.60 1ira s LEU 121 Cb -0.10 -3.64 0.04 0.00 0.50 0.00 0.00 46.19 42.99 1ira s LEU 121 CO 0.19 -0.50 0.46 0.00 -1.32 0.00 0.00 176.35 175.18 1ira s THR 123 N -3.81 1.97 0.46 0.00 -4.23 -0.44 -1.42 115.64 108.16 1ira s THR 123 Ca 0.04 -2.14 0.02 0.00 -1.18 0.00 0.00 61.69 58.43 1ira s THR 123 Cb 0.01 -2.65 0.01 0.00 1.34 0.00 0.00 72.50 71.21 1ira s THR 123 CO -0.10 -0.19 0.66 0.00 -0.54 0.00 0.00 174.62 174.45 1ira s ALA 124 N -2.78 3.93 0.09 3.99 0.00 -1.26 -0.67 121.76 125.06 1ira s ALA 124 Ca 0.32 -1.24 -0.15 0.00 0.00 0.00 0.00 51.96 50.89 1ira s ALA 124 Cb 0.04 -2.01 -0.10 0.00 0.00 0.00 0.00 23.12 21.05 1ira s ALA 124 CO 0.15 -0.42 1.39 0.52 0.00 0.00 0.00 175.76 177.40 1ira h MET 125 N 0.40 0.70 -6.77 0.00 2.86 -1.96 -3.44 114.93 106.72 1ira h MET 125 Ca -0.44 -0.41 -0.52 0.00 -2.06 0.00 0.00 59.70 56.27 1ira h MET 125 Cb 1.27 0.03 0.03 0.00 0.06 0.00 0.00 31.60 32.99 1ira h MET 125 CO 0.54 1.02 0.56 -1.21 1.06 0.00 0.00 176.91 178.89 1ira s GLU 126 N -4.22 4.50 0.85 1.72 8.01 -1.26 -5.01 118.70 123.29 1ira s GLU 126 Ca -0.12 1.96 -0.11 0.00 0.01 0.00 0.00 54.97 56.70 1ira s GLU 126 Cb 0.08 -3.17 0.10 0.00 -4.31 0.00 0.00 34.13 26.83 1ira s GLU 126 CO 0.84 -0.03 1.09 0.00 0.01 0.00 0.00 175.26 177.17 1ira s ALA 127 N -0.67 1.84 -1.50 5.21 0.00 -1.26 -4.07 121.76 121.30 1ira s ALA 127 Ca 0.50 -0.09 -0.05 0.00 0.00 0.00 0.00 51.96 52.31 1ira s ALA 127 Cb -0.35 -3.17 0.02 0.00 0.00 0.00 0.00 23.12 19.62 1ira s ALA 127 CO 0.42 -2.09 0.54 -0.25 0.00 0.00 0.00 175.76 174.38 1ira n ASP 128 N -3.70 -5.55 -4.76 0.00 9.92 0.12 -4.97 116.55 107.61 1ira n ASP 128 Ca 0.07 -0.28 -0.27 0.00 -0.53 0.00 0.00 54.79 53.77 1ira n ASP 128 Cb 0.55 -4.51 -0.06 0.00 -0.64 0.00 0.00 41.12 36.46 1ira n ASP 128 CO 0.00 0.00 0.00 -1.10 0.13 0.00 0.00 177.20 176.23 1ira s GLN 129 N -5.72 2.78 0.54 -1.24 -1.52 -1.04 -4.82 119.66 108.63 1ira s GLN 129 Ca 0.30 -0.87 -0.20 0.00 -1.95 0.00 0.00 55.36 52.63 1ira s GLN 129 Cb -0.14 -2.60 -0.06 0.00 -0.22 0.00 0.00 33.01 29.99 1ira s GLN 129 CO 0.37 0.50 1.18 -1.25 -0.25 0.00 0.00 175.29 175.84 1ira s PRO 130 N -2.87 3.33 0.05 2.91 0.04 -1.26 -0.37 135.00 136.84 1ira s PRO 130 Ca 0.30 1.76 -0.30 0.00 0.04 0.00 0.00 61.00 62.79 1ira s PRO 130 Cb -0.10 -2.10 -0.05 0.00 0.04 0.00 0.00 34.50 32.28 1ira s PRO 130 CO 0.22 -0.90 1.09 0.08 0.04 0.00 0.00 177.00 177.53 1ira s VAL 131 N -1.63 4.36 0.00 -0.36 1.01 -0.47 -4.65 120.40 118.66 1ira s VAL 131 Ca 0.72 1.73 0.00 0.00 0.00 0.00 0.00 61.98 64.43 1ira s VAL 131 Cb -0.28 -4.11 0.00 0.00 0.00 0.00 0.00 36.38 31.99 1ira s VAL 131 CO 0.32 0.16 0.00 -0.24 0.00 0.00 0.00 175.10 175.34 1ira n SER 132 N 3.71 0.70 -4.32 3.32 2.88 -0.51 -4.84 113.62 114.56 1ira n SER 132 Ca 0.07 -0.45 -0.31 0.00 -1.33 0.00 0.00 58.87 56.85 1ira n SER 132 Cb 0.48 0.00 -0.16 0.00 -0.75 0.00 0.00 64.21 63.78 1ira n SER 132 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 1ira s LEU 133 N 0.00 2.11 -0.08 2.46 1.43 -1.26 -0.90 118.68 122.43 1ira s LEU 133 Ca 0.00 -0.46 0.03 0.00 -1.03 0.00 0.00 54.13 52.67 1ira s LEU 133 Cb 0.00 -1.36 -0.02 0.00 0.03 0.00 0.00 46.19 44.84 1ira s LEU 133 CO 0.00 0.31 -0.17 0.28 0.23 0.00 0.00 176.35 177.00 1ira s THR 134 N -0.54 2.76 -0.74 5.49 -1.32 -0.04 -4.91 115.64 116.34 1ira s THR 134 Ca 0.08 -0.80 0.26 0.00 -1.21 0.00 0.00 61.69 60.01 1ira s THR 134 Cb -0.11 -2.09 0.18 0.00 -1.51 0.00 0.00 72.50 68.97 1ira s THR 134 CO -0.00 0.56 1.60 -3.20 -2.21 0.00 0.00 174.62 171.37 1ira n ASN 135 N 2.96 0.67 -3.62 8.08 5.15 -1.26 -1.90 115.26 125.34 1ira n ASN 135 Ca -0.18 0.35 -0.28 0.00 -0.60 0.00 0.00 54.58 53.88 1ira n ASN 135 Cb 0.52 -0.35 -0.11 0.00 -0.53 0.00 0.00 39.78 39.31 1ira n ASN 135 CO 0.00 0.00 0.00 -0.04 1.40 0.00 0.00 177.26 178.62 1ira s MET 136 N -3.11 1.49 0.54 1.20 -1.94 -1.26 -4.86 119.30 111.36 1ira s MET 136 Ca 0.09 -2.49 0.31 0.00 -1.71 0.00 0.00 55.69 51.89 1ira s MET 136 Cb 0.14 -2.25 1.52 0.00 2.01 0.00 0.00 34.83 36.25 1ira s MET 136 CO 0.64 -1.31 2.07 -1.00 -0.01 0.00 0.00 175.02 175.41 1ira h PRO 137 N 5.77 0.00 -0.43 2.03 0.13 -1.88 -2.56 132.00 135.07 1ira h PRO 137 Ca 0.18 0.00 -0.09 0.00 -0.87 0.00 0.00 66.00 65.22 1ira h PRO 137 Cb 0.86 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.97 1ira h PRO 137 CO 0.50 0.09 -0.09 0.22 -0.23 0.00 0.00 178.00 178.49 1ira h ASP 138 N 0.00 0.74 -0.94 1.44 3.58 -1.97 -3.16 116.42 116.10 1ira h ASP 138 Ca -0.00 -0.21 0.20 0.00 0.42 0.00 0.00 57.03 57.43 1ira h ASP 138 Cb 0.37 -0.20 -0.08 0.00 1.72 0.00 0.00 39.33 41.14 1ira h ASP 138 CO 0.01 0.86 0.61 -0.33 -2.88 0.00 0.00 179.24 177.51 1ira h GLU 139 N 0.69 0.53 0.00 0.28 4.39 -1.86 -3.45 114.58 115.16 1ira h GLU 139 Ca 0.12 -0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.79 1ira h GLU 139 Cb 0.56 -0.12 0.00 0.00 -0.10 0.00 0.00 28.75 29.09 1ira h GLU 139 CO 0.03 0.35 0.00 0.41 -1.16 0.00 0.00 179.01 178.65 1ira n GLY 140 N -1.45 0.44 0.14 -3.84 0.00 -1.20 -4.83 105.19 94.44 1ira n GLY 140 Ca 0.21 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 46.22 1ira n GLY 140 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 173.32 173.08 1ira h VAL 141 N 0.00 1.30 -3.08 1.61 3.04 -1.88 -3.44 116.25 113.80 1ira h VAL 141 Ca 0.00 -2.23 -0.63 0.00 -1.01 0.00 0.00 66.70 62.84 1ira h VAL 141 Cb 0.18 2.25 -0.13 0.00 -2.01 0.00 0.00 31.29 31.58 1ira h VAL 141 CO 0.00 0.61 -0.70 -0.04 -1.01 0.00 0.00 177.57 176.43 1ira s MET 142 N -3.38 2.23 -0.26 4.17 -1.94 -1.26 -4.33 119.30 114.53 1ira s MET 142 Ca -0.00 -1.14 -0.18 0.00 -1.71 0.00 0.00 55.69 52.66 1ira s MET 142 Cb 0.11 -2.28 -0.03 0.00 2.01 0.00 0.00 34.83 34.64 1ira s MET 142 CO 0.75 0.46 0.51 0.08 -0.01 0.00 0.00 175.02 176.81 1ira s VAL 143 N -1.60 5.07 -0.77 -6.03 1.01 0.15 -4.92 120.40 113.32 1ira s VAL 143 Ca 0.25 0.87 0.12 0.00 0.00 0.00 0.00 61.98 63.22 1ira s VAL 143 Cb -0.10 -3.82 -0.08 0.00 0.00 0.00 0.00 36.38 32.38 1ira s VAL 143 CO 0.16 0.09 0.58 0.35 0.00 0.00 0.00 175.10 176.29 1ira n THR 144 N 5.13 0.00 -3.76 3.92 -2.24 -1.26 -1.33 114.28 114.73 1ira n THR 144 Ca -0.04 -0.28 -0.35 0.00 -2.27 0.00 0.00 64.05 61.10 1ira n THR 144 Cb 0.50 1.06 -0.08 0.00 -2.10 0.00 0.00 70.33 69.71 1ira n THR 144 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 1ira s LYS 145 N -1.89 4.01 0.31 -0.78 1.02 -1.26 -4.46 119.74 116.69 1ira s LYS 145 Ca 0.07 -0.19 0.03 0.00 0.02 0.00 0.00 55.97 55.89 1ira s LYS 145 Cb 0.09 -3.37 -0.06 0.00 -0.52 0.00 0.00 37.83 33.98 1ira s LYS 145 CO 0.41 0.41 0.08 -0.06 -0.92 0.00 0.00 175.35 175.28 1ira s PHE 146 N 0.03 1.80 -0.41 3.18 0.40 -0.39 -2.15 117.98 120.44 1ira s PHE 146 Ca 0.10 -1.06 -0.03 0.00 -0.60 0.00 0.00 56.93 55.34 1ira s PHE 146 Cb -0.11 -1.14 0.11 0.00 0.51 0.00 0.00 43.02 42.39 1ira s PHE 146 CO -0.00 -0.14 0.20 0.71 0.70 0.00 0.00 175.22 176.69 1ira s TYR 147 N -3.45 3.59 -0.56 0.36 1.51 -0.15 -0.20 117.35 118.46 1ira s TYR 147 Ca 0.36 -2.45 -0.18 0.00 -1.01 0.00 0.00 57.07 53.79 1ira s TYR 147 Cb 0.08 -3.21 0.11 0.00 -0.11 0.00 0.00 41.96 38.82 1ira s TYR 147 CO 0.15 -0.97 0.61 0.12 -1.11 0.00 0.00 175.55 174.35 1ira s PHE 148 N 1.10 3.10 -0.11 2.71 5.36 -1.26 -3.60 117.98 125.28 1ira s PHE 148 Ca 0.09 -1.03 0.03 0.00 -0.96 0.00 0.00 56.93 55.05 1ira s PHE 148 Cb -0.23 -3.85 0.01 0.00 -0.34 0.00 0.00 43.02 38.62 1ira s PHE 148 CO -0.04 -1.15 -0.21 -0.65 -1.46 0.00 0.00 175.22 171.71 1ira s GLN 149 N 2.25 2.74 0.26 10.12 -0.21 -0.88 -4.96 119.66 128.97 1ira s GLN 149 Ca 0.08 -0.77 -0.30 0.00 0.02 0.00 0.00 55.36 54.40 1ira s GLN 149 Cb -0.26 -2.16 -0.10 0.00 1.00 0.00 0.00 33.01 31.50 1ira s GLN 149 CO 0.06 0.08 1.30 -1.83 -2.12 0.00 0.00 175.29 172.77 1ira s GLU 150 N 0.60 4.39 0.00 2.91 -1.05 -1.26 -0.18 118.70 124.10 1ira s GLU 150 Ca -0.14 2.11 0.00 0.00 -0.15 0.00 0.00 54.97 56.80 1ira s GLU 150 Cb -0.17 -3.14 0.00 0.00 -0.44 0.00 0.00 34.13 30.38 1ira s GLU 150 CO 0.04 -0.20 0.33 -0.25 0.95 0.00 0.00 175.26 176.13