#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iii h PRO 11 N 0.00 0.00 -4.76 0.00 0.14 -1.89 -3.44 132.00 122.05 1iii h PRO 11 Ca 0.00 0.00 -0.59 0.00 0.14 0.00 0.00 66.00 65.55 1iii h PRO 11 Cb 0.00 0.00 -0.34 0.00 0.14 0.00 0.00 31.00 30.80 1iii h PRO 11 CO 0.00 0.00 -0.84 -1.17 0.14 0.00 0.00 178.00 176.13 1iii s LEU 12 N -6.12 1.74 0.00 1.56 2.96 -1.26 0.42 118.68 117.98 1iii s LEU 12 Ca 0.07 -0.43 0.02 0.00 -0.22 0.00 0.00 54.13 53.56 1iii s LEU 12 Cb 0.06 -1.10 -0.01 0.00 0.50 0.00 0.00 46.19 45.64 1iii s LEU 12 CO 0.65 0.02 -0.06 -0.32 -1.32 0.00 0.00 176.35 175.33 1iii s MET 13 N 0.96 0.45 -0.05 1.98 -2.45 -0.37 -4.47 119.30 115.35 1iii s MET 13 Ca -0.07 -0.27 0.06 0.00 -1.25 0.00 0.00 55.69 54.16 1iii s MET 13 Cb -0.15 -0.41 -0.01 0.00 1.25 0.00 0.00 34.83 35.51 1iii s MET 13 CO -0.01 0.11 -0.24 0.08 1.05 0.00 0.00 175.02 176.00 1iii s VAL 14 N -0.30 1.99 -0.06 10.11 1.01 -1.11 -0.43 120.40 131.60 1iii s VAL 14 Ca 0.00 -1.04 0.01 0.00 0.00 0.00 0.00 61.98 60.96 1iii s VAL 14 Cb -0.03 -1.68 0.02 0.00 0.00 0.00 0.00 36.38 34.68 1iii s VAL 14 CO -0.00 0.55 -0.07 -0.75 0.00 0.00 0.00 175.10 174.83 1iii s LYS 15 N -0.18 1.20 -0.07 2.72 2.20 -0.16 -1.06 119.74 124.39 1iii s LYS 15 Ca -0.03 -0.23 0.03 0.00 -0.36 0.00 0.00 55.97 55.38 1iii s LYS 15 Cb -0.13 -1.10 0.01 0.00 -1.51 0.00 0.00 37.83 35.10 1iii s LYS 15 CO 0.03 -0.06 -0.14 0.08 -0.36 0.00 0.00 175.35 174.90 1iii s VAL 16 N 0.89 1.32 0.17 4.02 1.01 0.29 -0.61 120.40 127.49 1iii s VAL 16 Ca -0.11 -0.58 0.11 0.00 0.00 0.00 0.00 61.98 61.39 1iii s VAL 16 Cb -0.15 -1.19 -0.04 0.00 0.00 0.00 0.00 36.38 35.00 1iii s VAL 16 CO 0.01 0.40 -0.22 -0.76 0.00 0.00 0.00 175.10 174.53 1iii s LEU 17 N 0.62 2.53 -0.29 3.92 1.43 0.10 -0.67 118.68 126.31 1iii s LEU 17 Ca -0.15 -0.77 -0.08 0.00 -1.03 0.00 0.00 54.13 52.10 1iii s LEU 17 Cb -0.16 -1.29 -0.00 0.00 0.03 0.00 0.00 46.19 44.76 1iii s LEU 17 CO 0.05 0.13 0.11 -0.62 0.23 0.00 0.00 176.35 176.25 1iii s ASP 18 N -2.53 5.31 0.28 2.29 -1.08 0.77 -0.79 116.67 120.91 1iii s ASP 18 Ca 0.20 -0.53 0.26 0.00 -0.52 0.00 0.00 52.55 51.95 1iii s ASP 18 Cb -0.09 -1.94 0.79 0.00 -1.46 0.00 0.00 42.92 40.22 1iii s ASP 18 CO 0.10 -0.16 1.75 0.00 0.52 0.00 0.00 175.17 177.38 1iii h ALA 19 N 8.29 1.00 0.11 3.66 0.00 -1.40 -0.23 119.26 130.68 1iii h ALA 19 Ca -0.33 0.00 -0.28 0.00 0.00 0.00 0.00 54.91 54.30 1iii h ALA 19 Cb 1.14 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.93 1iii h ALA 19 CO 0.60 0.00 -1.46 0.28 0.00 0.00 0.00 179.25 178.68 1iii h VAL 20 N 0.00 0.98 0.00 0.00 2.07 -1.94 -3.38 116.25 113.98 1iii h VAL 20 Ca 0.00 -2.38 0.00 0.00 0.82 0.00 0.00 66.70 65.14 1iii h VAL 20 Cb 0.71 2.66 0.00 0.00 -1.52 0.00 0.00 31.29 33.13 1iii h VAL 20 CO 0.00 0.69 -1.06 0.54 0.02 0.00 0.00 177.57 177.77 1iii n ARG 21 N -3.92 0.36 -3.06 1.57 1.74 -1.24 -4.98 116.66 107.13 1iii n ARG 21 Ca -0.26 0.01 -0.13 0.00 -0.77 0.00 0.00 57.85 56.70 1iii n ARG 21 Cb 0.90 -1.63 0.06 0.00 -1.02 0.00 0.00 32.46 30.77 1iii n ARG 21 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1iii n GLY 22 N 1.33 -0.13 3.36 -0.13 0.00 -0.12 -5.02 105.19 104.48 1iii n GLY 22 Ca 0.01 -0.06 -0.10 0.00 0.00 0.00 0.00 46.02 45.88 1iii n GLY 22 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1iii s SER 23 N -3.86 0.03 0.66 1.61 1.04 -1.09 -5.01 113.70 107.09 1iii s SER 23 Ca 0.06 -0.94 -0.17 0.00 0.48 0.00 0.00 55.95 55.38 1iii s SER 23 Cb -0.03 0.45 -0.00 0.00 0.10 0.00 0.00 66.02 66.54 1iii s SER 23 CO 0.52 -0.93 1.27 -2.84 0.98 0.00 0.00 173.24 172.24 1iii s PRO 24 N -4.00 2.48 -0.42 4.02 0.02 -1.26 -0.17 135.00 135.67 1iii s PRO 24 Ca 0.20 1.97 -0.20 0.00 0.02 0.00 0.00 61.00 63.00 1iii s PRO 24 Cb 0.03 -1.85 0.02 0.00 0.02 0.00 0.00 34.50 32.72 1iii s PRO 24 CO 0.03 -1.63 0.58 0.00 -0.33 0.00 0.00 177.00 175.65 1iii s ALA 25 N -1.55 3.39 0.03 -1.55 0.00 0.15 -4.53 121.76 117.69 1iii s ALA 25 Ca 0.80 -1.23 -0.06 0.00 0.00 0.00 0.00 51.96 51.47 1iii s ALA 25 Cb -0.35 -3.21 -0.05 0.00 0.00 0.00 0.00 23.12 19.52 1iii s ALA 25 CO 0.40 -1.65 0.29 0.42 0.00 0.00 0.00 175.76 175.23 1iii s ILE 26 N 2.62 5.27 -1.38 0.00 1.01 -1.26 -4.29 121.20 123.17 1iii s ILE 26 Ca 0.20 0.17 -0.05 0.00 0.00 0.00 0.00 60.65 60.96 1iii s ILE 26 Cb -0.15 -3.58 0.01 0.00 0.01 0.00 0.00 42.46 38.74 1iii s ILE 26 CO 0.17 0.32 0.72 0.59 0.00 0.00 0.00 174.94 176.74 1iii n ASN 27 N 0.97 -5.87 -4.71 3.58 3.02 -0.77 -4.96 115.26 106.52 1iii n ASN 27 Ca -0.10 -0.33 -0.38 0.00 -0.03 0.00 0.00 54.58 53.73 1iii n ASN 27 Cb 0.53 -4.63 -0.06 0.00 -0.61 0.00 0.00 39.78 35.01 1iii n ASN 27 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 1iii s VAL 28 N -3.18 5.14 0.20 2.41 1.01 -1.26 -4.77 120.40 119.95 1iii s VAL 28 Ca 0.36 1.06 -0.30 0.00 0.00 0.00 0.00 61.98 63.10 1iii s VAL 28 Cb -0.16 -3.87 -0.08 0.00 0.00 0.00 0.00 36.38 32.27 1iii s VAL 28 CO 0.44 0.28 1.13 0.00 0.00 0.00 0.00 175.10 176.96 1iii s ALA 29 N 0.85 3.40 -0.07 5.51 0.00 -1.26 -1.52 121.76 128.67 1iii s ALA 29 Ca 0.28 0.87 0.01 0.00 0.00 0.00 0.00 51.96 53.12 1iii s ALA 29 Cb -0.16 -3.37 0.02 0.00 0.00 0.00 0.00 23.12 19.61 1iii s ALA 29 CO 0.12 -0.26 -0.08 0.08 0.00 0.00 0.00 175.76 175.62 1iii s VAL 30 N -0.33 0.85 -0.06 0.00 1.01 0.52 -1.15 120.40 121.23 1iii s VAL 30 Ca 0.50 -0.27 0.05 0.00 0.00 0.00 0.00 61.98 62.26 1iii s VAL 30 Cb -0.31 -0.84 -0.01 0.00 0.00 0.00 0.00 36.38 35.22 1iii s VAL 30 CO 0.37 0.31 -0.22 -1.00 0.00 0.00 0.00 175.10 174.55 1iii s HIS 31 N 1.06 2.51 -0.07 5.22 3.76 -0.11 -1.11 115.29 126.56 1iii s HIS 31 Ca -0.08 -0.62 0.04 0.00 -0.15 0.00 0.00 55.06 54.24 1iii s HIS 31 Cb -0.14 -1.63 -0.02 0.00 1.11 0.00 0.00 32.58 31.90 1iii s HIS 31 CO -0.01 -0.15 -0.19 0.08 -0.85 0.00 0.00 174.74 173.62 1iii s VAL 32 N -0.20 2.54 0.15 -0.90 1.01 0.10 0.15 120.40 123.25 1iii s VAL 32 Ca -0.02 -0.88 0.08 0.00 0.00 0.00 0.00 61.98 61.15 1iii s VAL 32 Cb -0.13 -1.98 -0.04 0.00 0.00 0.00 0.00 36.38 34.22 1iii s VAL 32 CO 0.03 0.56 -0.17 -0.36 0.00 0.00 0.00 175.10 175.17 1iii s PHE 33 N -0.17 1.68 -0.02 5.22 0.40 0.39 -0.02 117.98 125.46 1iii s PHE 33 Ca -0.02 -0.49 0.06 0.00 -0.60 0.00 0.00 56.93 55.88 1iii s PHE 33 Cb -0.14 -0.86 -0.01 0.00 0.51 0.00 0.00 43.02 42.52 1iii s PHE 33 CO 0.04 0.26 -0.21 0.50 0.70 0.00 0.00 175.22 176.51 1iii s ARG 34 N -2.67 1.79 -0.08 0.44 3.52 0.12 -0.60 118.95 121.47 1iii s ARG 34 Ca 0.13 -0.74 -0.30 0.00 -0.13 0.00 0.00 55.73 54.69 1iii s ARG 34 Cb -0.06 -1.68 -0.03 0.00 -1.56 0.00 0.00 34.95 31.62 1iii s ARG 34 CO 0.05 0.41 1.24 0.21 -0.81 0.00 0.00 175.30 176.41 1iii s LYS 35 N -0.38 4.31 0.69 5.12 2.20 0.58 -0.37 119.74 131.89 1iii s LYS 35 Ca 0.05 1.71 -0.05 0.00 -0.36 0.00 0.00 55.97 57.32 1iii s LYS 35 Cb -0.09 -3.62 0.07 0.00 -1.51 0.00 0.00 37.83 32.68 1iii s LYS 35 CO 0.00 -0.54 0.98 0.00 -0.36 0.00 0.00 175.35 175.44 1iii s ALA 36 N 2.60 3.30 0.36 3.13 0.00 0.03 -4.67 121.76 126.52 1iii s ALA 36 Ca 0.57 -1.09 0.10 0.00 0.00 0.00 0.00 51.96 51.53 1iii s ALA 36 Cb -0.25 -2.46 0.85 0.00 0.00 0.00 0.00 23.12 21.26 1iii s ALA 36 CO 0.20 -1.27 1.87 0.00 0.00 0.00 0.00 175.76 176.57 1iii h ALA 37 N -0.52 1.87 -0.14 0.00 0.00 -1.96 0.13 119.26 118.65 1iii h ALA 37 Ca -0.43 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.49 1iii h ALA 37 Cb 1.30 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.98 1iii h ALA 37 CO 0.56 -0.10 0.00 -0.40 0.00 0.00 0.00 179.25 179.30 1iii n ASP 38 N -4.55 1.08 -0.02 0.00 5.75 -1.26 -4.89 116.55 112.65 1iii n ASP 38 Ca 0.17 -2.04 -0.00 0.00 -0.01 0.00 0.00 54.79 52.90 1iii n ASP 38 Cb 0.48 -0.20 -0.00 0.00 -1.03 0.00 0.00 41.12 40.36 1iii n ASP 38 CO 0.00 0.00 0.00 0.47 -0.11 0.00 0.00 177.20 177.56 1iii n ASP 39 N -0.01 -3.87 -4.98 -1.12 9.92 0.47 -5.03 116.55 111.94 1iii n ASP 39 Ca 0.05 0.01 -0.20 0.00 -0.53 0.00 0.00 54.79 54.12 1iii n ASP 39 Cb 0.20 -1.39 -0.01 0.00 -0.64 0.00 0.00 41.12 39.27 1iii n ASP 39 CO 0.00 0.00 0.00 0.42 0.13 0.00 0.00 177.20 177.75 1iii s THR 40 N -1.74 4.81 -0.31 -3.53 -4.23 -1.26 -4.81 115.64 104.57 1iii s THR 40 Ca 0.00 -0.99 -0.24 0.00 -1.18 0.00 0.00 61.69 59.28 1iii s THR 40 Cb 0.00 -3.69 0.00 0.00 1.34 0.00 0.00 72.50 70.15 1iii s THR 40 CO 0.00 -0.27 0.83 0.26 -0.54 0.00 0.00 174.62 174.91 1iii s TRP 41 N -2.05 3.19 -0.15 3.99 0.52 -1.26 -0.79 118.94 122.39 1iii s TRP 41 Ca 0.38 0.86 -0.12 0.00 0.02 0.00 0.00 56.10 57.25 1iii s TRP 41 Cb -0.09 -3.30 -0.05 0.00 -1.15 0.00 0.00 33.47 28.88 1iii s TRP 41 CO 0.30 -0.60 0.23 -1.21 0.02 0.00 0.00 176.95 175.69 1iii s GLU 42 N 3.07 4.06 0.27 4.98 2.02 0.50 -4.89 118.70 128.71 1iii s GLU 42 Ca 0.34 0.00 -0.31 0.00 0.02 0.00 0.00 54.97 55.03 1iii s GLU 42 Cb -0.14 -3.36 -0.12 0.00 0.10 0.00 0.00 34.13 30.60 1iii s GLU 42 CO 0.13 0.39 1.51 -2.30 0.02 0.00 0.00 175.26 175.02 1iii n PRO 43 N 3.12 2.40 -0.03 0.39 -0.02 -1.26 -0.71 135.00 138.89 1iii n PRO 43 Ca -0.15 0.86 -0.06 0.00 -2.02 0.00 0.00 63.50 62.13 1iii n PRO 43 Cb 0.52 -2.58 -0.03 0.00 -0.02 0.00 0.00 33.50 31.40 1iii n PRO 43 CO 0.00 0.00 0.00 0.34 1.98 0.00 0.00 175.50 177.82 1iii n PHE 44 N 2.06 0.00 -3.62 6.00 7.35 0.97 -4.78 117.46 125.43 1iii n PHE 44 Ca 0.10 0.00 -0.02 0.00 -0.76 0.00 0.00 57.45 56.77 1iii n PHE 44 Cb 0.34 -0.24 -0.01 0.00 0.35 0.00 0.00 39.48 39.92 1iii n PHE 44 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1iii s ALA 45 N -2.12 -2.04 0.23 3.13 0.00 -0.88 -5.01 121.76 115.08 1iii s ALA 45 Ca -0.09 0.87 -0.18 0.00 0.00 0.00 0.00 51.96 52.57 1iii s ALA 45 Cb 0.03 0.29 0.02 0.00 0.00 0.00 0.00 23.12 23.45 1iii s ALA 45 CO 0.13 -0.89 0.58 -1.54 0.00 0.00 0.00 175.76 174.04 1iii s SER 46 N -2.70 -0.22 0.00 0.00 1.04 -1.26 0.02 113.70 110.58 1iii s SER 46 Ca 0.11 -0.63 0.00 0.00 0.48 0.00 0.00 55.95 55.92 1iii s SER 46 Cb 0.01 0.63 0.00 0.00 0.10 0.00 0.00 66.02 66.76 1iii s SER 46 CO -0.04 -1.17 0.00 0.61 0.98 0.00 0.00 173.24 173.63 1iii n GLY 47 N -0.39 -1.27 3.22 7.32 0.00 -0.26 -4.99 105.19 108.82 1iii n GLY 47 Ca -0.06 -0.99 -0.22 0.00 0.00 0.00 0.00 46.02 44.74 1iii n GLY 47 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1iii s LYS 48 N -1.55 1.10 0.53 1.61 1.02 -1.26 -0.36 119.74 120.83 1iii s LYS 48 Ca 0.00 -0.97 -0.20 0.00 0.02 0.00 0.00 55.97 54.82 1iii s LYS 48 Cb 0.00 -1.22 -0.06 0.00 -0.52 0.00 0.00 37.83 36.03 1iii s LYS 48 CO 0.00 0.29 1.12 0.95 -0.92 0.00 0.00 175.35 176.80 1iii s THR 49 N -1.01 3.23 0.26 2.17 -4.23 -0.58 -4.75 115.64 110.74 1iii s THR 49 Ca 0.04 0.79 -0.01 0.00 -1.18 0.00 0.00 61.69 61.32 1iii s THR 49 Cb -0.09 -3.33 0.06 0.00 1.34 0.00 0.00 72.50 70.48 1iii s THR 49 CO 0.03 -0.15 0.36 -1.54 -0.54 0.00 0.00 174.62 172.78 1iii n SER 50 N -1.16 0.35 0.32 3.99 3.41 -0.20 -1.84 113.62 118.49 1iii n SER 50 Ca 0.11 -1.33 0.18 0.00 -0.26 0.00 0.00 58.87 57.57 1iii n SER 50 Cb 0.51 -0.25 0.96 0.00 -0.26 0.00 0.00 64.21 65.17 1iii n SER 50 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 1iii h GLU 51 N 0.00 0.00 -0.47 4.33 4.39 -1.94 0.22 114.58 121.11 1iii h GLU 51 Ca -0.12 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.58 1iii h GLU 51 Cb 0.41 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.06 1iii h GLU 51 CO 0.11 0.00 0.00 -1.13 -1.16 0.00 0.00 179.01 176.83 1iii n SER 52 N -2.89 3.55 -0.25 1.42 3.41 -1.26 -4.83 113.62 112.76 1iii n SER 52 Ca -0.02 -1.98 -0.03 0.00 -0.26 0.00 0.00 58.87 56.57 1iii n SER 52 Cb 0.22 -0.31 -0.01 0.00 -0.26 0.00 0.00 64.21 63.85 1iii n SER 52 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1iii n GLY 53 N 1.47 0.63 3.59 5.00 0.00 0.76 -4.79 105.19 111.86 1iii n GLY 53 Ca 0.20 -0.53 -0.30 0.00 0.00 0.00 0.00 46.02 45.38 1iii n GLY 53 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1iii s GLU 54 N -1.74 2.26 -0.23 1.61 2.02 -1.26 -0.55 118.70 120.82 1iii s GLU 54 Ca 0.00 -0.94 -0.00 0.00 0.02 0.00 0.00 54.97 54.05 1iii s GLU 54 Cb 0.00 -2.37 0.06 0.00 0.10 0.00 0.00 34.13 31.92 1iii s GLU 54 CO 0.00 0.53 -0.02 -1.17 0.02 0.00 0.00 175.26 174.63 1iii s LEU 55 N -2.03 2.26 0.37 1.80 2.96 -0.22 -1.03 118.68 122.79 1iii s LEU 55 Ca 0.21 -1.15 0.08 0.00 -0.22 0.00 0.00 54.13 53.04 1iii s LEU 55 Cb -0.11 -1.02 -0.04 0.00 0.50 0.00 0.00 46.19 45.52 1iii s LEU 55 CO 0.13 -0.27 0.21 -1.00 -1.32 0.00 0.00 176.35 174.10 1iii s HIS 56 N 1.51 2.70 -1.02 5.38 3.76 -1.26 -2.76 115.29 123.61 1iii s HIS 56 Ca -0.03 -0.45 0.00 0.00 -0.15 0.00 0.00 55.06 54.43 1iii s HIS 56 Cb -0.18 -1.85 0.00 0.00 1.11 0.00 0.00 32.58 31.66 1iii s HIS 56 CO -0.08 0.19 0.00 0.41 -0.85 0.00 0.00 174.74 174.41 1iii n GLY 57 N -1.28 0.52 0.19 -2.22 0.00 -1.26 -4.91 105.19 96.24 1iii n GLY 57 Ca -0.01 -0.49 0.01 0.00 0.00 0.00 0.00 46.02 45.53 1iii n GLY 57 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1iii h LEU 58 N 0.00 0.09 -7.99 0.99 3.38 -1.85 -3.48 115.31 106.45 1iii h LEU 58 Ca -0.24 -0.03 0.04 0.00 0.09 0.00 0.00 57.88 57.74 1iii h LEU 58 Cb 0.96 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.67 1iii h LEU 58 CO 0.31 0.46 0.39 0.28 0.09 0.00 0.00 178.44 179.98 1iii s THR 59 N -4.19 0.00 0.29 0.22 -1.32 -1.26 -4.83 115.64 104.55 1iii s THR 59 Ca -0.03 -0.84 0.08 0.00 -1.21 0.00 0.00 61.69 59.68 1iii s THR 59 Cb 0.14 -2.95 -0.06 0.00 -1.51 0.00 0.00 72.50 68.13 1iii s THR 59 CO 0.74 0.00 -0.08 0.42 -2.21 0.00 0.00 174.62 173.50 1iii s THR 60 N -2.16 1.82 0.19 5.08 -4.23 -1.26 -4.48 115.64 110.60 1iii s THR 60 Ca 0.18 -2.16 -0.13 0.00 -1.18 0.00 0.00 61.69 58.40 1iii s THR 60 Cb -0.04 -2.48 0.14 0.00 1.34 0.00 0.00 72.50 71.46 1iii s THR 60 CO 0.09 -0.29 1.68 -0.33 -0.54 0.00 0.00 174.62 175.24 1iii h GLU 61 N 2.22 0.11 -0.49 3.99 5.08 -1.98 -1.05 114.58 122.47 1iii h GLU 61 Ca -0.40 -0.01 0.06 0.00 -1.00 0.00 0.00 59.36 58.01 1iii h GLU 61 Cb 1.24 -0.03 -0.05 0.00 0.50 0.00 0.00 28.75 30.41 1iii h GLU 61 CO 0.68 0.07 0.19 0.93 -1.00 0.00 0.00 179.01 179.88 1iii h GLU 62 N 0.12 0.36 0.00 2.33 5.08 -2.04 -2.87 114.58 117.56 1iii h GLU 62 Ca 0.26 -0.02 -0.14 0.00 -1.00 0.00 0.00 59.36 58.46 1iii h GLU 62 Cb 0.40 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.55 1iii h GLU 62 CO -0.43 0.24 -0.67 1.49 -1.00 0.00 0.00 179.01 178.64 1iii h GLU 63 N 0.37 0.00 -4.00 2.33 4.81 -1.89 -3.40 114.58 112.80 1iii h GLU 63 Ca 0.23 0.00 -0.73 0.00 -0.13 0.00 0.00 59.36 58.73 1iii h GLU 63 Cb 0.23 0.00 -0.10 0.00 0.63 0.00 0.00 28.75 29.51 1iii h GLU 63 CO -0.22 0.67 2.50 0.34 -0.73 0.00 0.00 179.01 181.56 1iii n PHE 64 N -3.33 3.48 -2.14 0.92 7.35 -0.43 -4.96 117.46 118.35 1iii n PHE 64 Ca 0.01 -2.92 -0.27 0.00 -0.76 0.00 0.00 57.45 53.51 1iii n PHE 64 Cb 0.78 -2.29 0.12 0.00 0.35 0.00 0.00 39.48 38.43 1iii n PHE 64 CO 0.00 0.00 0.00 0.14 -0.76 0.00 0.00 176.76 176.14 1iii s VAL 65 N 2.04 2.12 0.52 -2.13 -7.23 -1.26 -4.94 120.40 109.52 1iii s VAL 65 Ca 0.44 -0.21 -0.22 0.00 -1.81 0.00 0.00 61.98 60.19 1iii s VAL 65 Cb 0.10 -2.92 -0.07 0.00 0.56 0.00 0.00 36.38 34.06 1iii s VAL 65 CO -0.03 0.00 1.14 -0.62 -0.31 0.00 0.00 175.10 175.28 1iii n GLU 66 N -3.24 1.39 0.00 4.82 1.02 -1.26 -4.83 120.64 118.54 1iii n GLU 66 Ca 0.12 0.51 0.00 0.00 -0.02 0.00 0.00 57.16 57.77 1iii n GLU 66 Cb 0.60 -2.31 0.00 0.00 -0.02 0.00 0.00 31.44 29.72 1iii n GLU 66 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1iii n GLY 67 N 1.03 -0.28 3.70 0.62 0.00 -1.10 -5.00 105.19 104.16 1iii n GLY 67 Ca 0.11 -1.34 -0.36 0.00 0.00 0.00 0.00 46.02 44.43 1iii n GLY 67 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1iii s ILE 68 N -1.93 5.37 0.16 -0.61 1.01 -1.26 -0.82 121.20 123.12 1iii s ILE 68 Ca 0.00 0.25 0.11 0.00 0.00 0.00 0.00 60.65 61.00 1iii s ILE 68 Cb 0.00 -3.51 -0.04 0.00 0.01 0.00 0.00 42.46 38.92 1iii s ILE 68 CO 0.00 0.39 -0.23 -0.31 0.00 0.00 0.00 174.94 174.79 1iii s TYR 69 N 0.69 2.37 -0.10 3.97 1.51 0.52 -0.31 117.35 125.99 1iii s TYR 69 Ca 0.09 -0.34 0.01 0.00 -1.01 0.00 0.00 57.07 55.83 1iii s TYR 69 Cb -0.12 -1.22 0.02 0.00 -0.11 0.00 0.00 41.96 40.52 1iii s TYR 69 CO 0.02 0.43 -0.13 0.21 -1.11 0.00 0.00 175.55 174.97 1iii s LYS 70 N -2.41 1.96 -0.29 -0.62 2.20 0.24 -1.21 119.74 119.60 1iii s LYS 70 Ca 0.19 -0.46 -0.09 0.00 -0.36 0.00 0.00 55.97 55.25 1iii s LYS 70 Cb -0.09 -1.74 -0.02 0.00 -1.51 0.00 0.00 37.83 34.48 1iii s LYS 70 CO 0.09 -0.11 0.13 0.08 -0.36 0.00 0.00 175.35 175.18 1iii s VAL 71 N 1.13 4.55 -0.21 4.02 1.01 0.76 -0.46 120.40 131.19 1iii s VAL 71 Ca -0.05 -0.32 -0.05 0.00 0.00 0.00 0.00 61.98 61.57 1iii s VAL 71 Cb -0.14 -3.26 -0.02 0.00 0.00 0.00 0.00 36.38 32.96 1iii s VAL 71 CO -0.03 0.16 -0.01 -0.70 0.00 0.00 0.00 175.10 174.52 1iii s GLU 72 N 1.62 3.52 -0.21 2.72 2.12 0.12 -0.85 118.70 127.74 1iii s GLU 72 Ca 0.05 -0.56 -0.05 0.00 0.36 0.00 0.00 54.97 54.77 1iii s GLU 72 Cb -0.16 -3.06 -0.02 0.00 0.26 0.00 0.00 34.13 31.14 1iii s GLU 72 CO 0.06 -0.08 0.00 0.42 -0.54 0.00 0.00 175.26 175.12 1iii s ILE 73 N 1.23 3.94 -1.29 -3.70 1.01 0.24 -0.93 121.20 121.69 1iii s ILE 73 Ca 0.03 -0.31 -0.15 0.00 0.00 0.00 0.00 60.65 60.21 1iii s ILE 73 Cb -0.15 -2.79 0.11 0.00 0.01 0.00 0.00 42.46 39.64 1iii s ILE 73 CO 0.00 0.42 1.72 -0.67 0.00 0.00 0.00 174.94 176.41 1iii n ASP 74 N 4.39 4.91 0.06 3.58 2.03 -0.30 -1.41 116.55 129.82 1iii n ASP 74 Ca -0.17 -2.94 -0.05 0.00 0.52 0.00 0.00 54.79 52.14 1iii n ASP 74 Cb 0.52 -1.66 0.14 0.00 -0.72 0.00 0.00 41.12 39.39 1iii n ASP 74 CO 0.00 0.00 0.00 0.71 -1.92 0.00 0.00 177.20 175.99 1iii h THR 75 N 4.93 1.34 -0.10 5.18 1.35 -1.87 -3.23 112.91 120.50 1iii h THR 75 Ca 0.42 -1.77 0.01 0.00 -0.55 0.00 0.00 66.41 64.52 1iii h THR 75 Cb 0.82 1.82 -0.01 0.00 -1.73 0.00 0.00 68.15 69.05 1iii h THR 75 CO 1.46 0.53 0.02 0.50 -0.25 0.00 0.00 175.52 177.78 1iii h LYS 76 N 0.26 0.06 -0.53 4.72 3.64 -1.75 -1.73 116.57 121.23 1iii h LYS 76 Ca 0.01 -0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.37 1iii h LYS 76 Cb 1.00 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.78 1iii h LYS 76 CO 0.08 0.04 0.29 0.77 -2.27 0.00 0.00 179.45 178.36 1iii h SER 77 N 0.06 0.65 0.13 4.20 0.02 -1.87 -1.16 113.55 115.57 1iii h SER 77 Ca 0.04 -0.05 -0.01 0.00 -0.84 0.00 0.00 61.79 60.94 1iii h SER 77 Cb 0.04 -0.16 0.00 0.00 0.14 0.00 0.00 62.40 62.42 1iii h SER 77 CO -0.06 0.53 -0.06 0.22 -1.14 0.00 0.00 176.83 176.31 1iii h TYR 78 N 0.74 -0.16 -0.41 3.45 3.20 -1.37 -2.44 116.97 119.97 1iii h TYR 78 Ca 0.19 -0.00 -0.13 0.00 3.14 0.00 0.00 58.73 61.92 1iii h TYR 78 Cb 0.03 0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.34 1iii h TYR 78 CO 0.00 -0.03 -0.28 -1.49 -1.64 0.00 0.00 178.16 174.72 1iii h TRP 79 N -0.24 1.02 -0.35 -3.82 4.06 -1.09 -3.09 115.95 112.42 1iii h TRP 79 Ca -0.02 -0.26 -0.02 0.00 2.06 0.00 0.00 58.89 60.65 1iii h TRP 79 Cb 0.19 -0.23 -0.02 0.00 -1.00 0.00 0.00 29.16 28.10 1iii h TRP 79 CO -0.05 1.05 0.13 0.87 -3.56 0.00 0.00 178.44 176.88 1iii h LYS 80 N 0.75 0.50 0.00 0.49 1.57 -0.84 -0.85 116.57 118.18 1iii h LYS 80 Ca 0.09 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 1iii h LYS 80 Cb 0.83 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.05 1iii h LYS 80 CO 0.07 0.43 0.00 0.00 -0.57 0.00 0.00 179.45 179.38 1iii n ALA 81 N -2.48 1.78 0.60 3.86 0.00 -0.92 -2.28 120.51 121.07 1iii n ALA 81 Ca 0.02 0.07 0.12 0.00 0.00 0.00 0.00 53.44 53.65 1iii n ALA 81 Cb 0.15 -1.41 0.19 0.00 0.00 0.00 0.00 19.45 18.38 1iii n ALA 81 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1iii n LEU 82 N -2.29 3.21 0.00 0.00 4.77 -0.48 -4.95 117.00 117.26 1iii n LEU 82 Ca 0.03 -1.28 0.00 0.00 -0.03 0.00 0.00 56.01 54.73 1iii n LEU 82 Cb 0.27 -0.16 0.00 0.00 -2.33 0.00 0.00 43.42 41.21 1iii n LEU 82 CO 0.22 0.64 0.00 0.61 -1.33 0.00 0.00 177.39 177.53 1iii n GLY 83 N 1.44 0.75 3.59 -0.72 0.00 -0.97 -5.06 105.19 104.23 1iii n GLY 83 Ca 0.18 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.85 1iii n GLY 83 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1iii s ILE 84 N -2.43 4.33 -0.57 -0.61 1.01 -0.45 -4.98 121.20 117.49 1iii s ILE 84 Ca 0.00 -0.21 -0.21 0.00 0.00 0.00 0.00 60.65 60.23 1iii s ILE 84 Cb 0.00 -2.90 0.07 0.00 0.01 0.00 0.00 42.46 39.64 1iii s ILE 84 CO 0.00 0.51 0.77 -0.44 0.00 0.00 0.00 174.94 175.78 1iii s SER 85 N 0.07 6.22 0.76 3.58 0.01 -1.26 -2.39 113.70 120.68 1iii s SER 85 Ca 0.02 -0.97 -0.08 0.00 1.31 0.00 0.00 55.95 56.24 1iii s SER 85 Cb -0.13 -2.34 0.09 0.00 0.21 0.00 0.00 66.02 63.85 1iii s SER 85 CO 0.02 -1.12 1.08 -2.16 0.41 0.00 0.00 173.24 171.46 1iii s PRO 86 N 3.17 1.88 -0.13 12.44 0.04 -1.26 -5.01 135.00 146.12 1iii s PRO 86 Ca 0.18 -0.33 -0.28 0.00 0.04 0.00 0.00 61.00 60.62 1iii s PRO 86 Cb -0.19 -2.11 -0.24 0.00 0.04 0.00 0.00 34.50 31.99 1iii s PRO 86 CO 0.11 -1.48 0.78 0.35 0.04 0.00 0.00 177.00 176.80 1iii h PHE 87 N -0.80 -0.00 -3.87 0.56 3.57 -1.72 -3.47 116.94 111.20 1iii h PHE 87 Ca -0.44 -0.00 -0.47 0.00 3.53 0.00 0.00 57.97 60.59 1iii h PHE 87 Cb 1.30 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 40.02 1iii h PHE 87 CO 0.05 0.92 0.24 -1.01 -2.23 0.00 0.00 178.31 176.28 1iii s HIS 88 N -2.35 3.44 0.15 0.41 3.76 -1.26 -4.98 115.29 114.46 1iii s HIS 88 Ca -0.18 1.50 -0.06 0.00 -0.15 0.00 0.00 55.06 56.18 1iii s HIS 88 Cb -0.03 -2.75 -0.00 0.00 1.11 0.00 0.00 32.58 30.91 1iii s HIS 88 CO 0.66 0.06 1.41 0.93 -0.85 0.00 0.00 174.74 176.95 1iii h GLU 89 N 2.43 0.58 -2.09 1.40 4.39 -1.98 -3.38 114.58 115.93 1iii h GLU 89 Ca -0.48 -0.45 0.23 0.00 0.34 0.00 0.00 59.36 59.00 1iii h GLU 89 Cb 1.18 0.08 -0.08 0.00 -0.10 0.00 0.00 28.75 29.83 1iii h GLU 89 CO 0.63 1.07 0.63 -3.38 -1.16 0.00 0.00 179.01 176.80 1iii s HIS 90 N -3.76 -0.06 -0.14 4.33 -3.43 -1.26 -3.79 115.29 107.18 1iii s HIS 90 Ca -0.08 -0.19 -0.03 0.00 -0.80 0.00 0.00 55.06 53.97 1iii s HIS 90 Cb 0.10 0.62 -0.03 0.00 -1.43 0.00 0.00 32.58 31.84 1iii s HIS 90 CO 0.86 -0.65 -0.05 0.00 -2.00 0.00 0.00 174.74 172.90 1iii s ALA 91 N -2.78 2.96 -0.08 -1.38 0.00 -0.50 -4.91 121.76 115.08 1iii s ALA 91 Ca 0.15 -0.83 0.04 0.00 0.00 0.00 0.00 51.96 51.32 1iii s ALA 91 Cb 0.00 -1.47 -0.01 0.00 0.00 0.00 0.00 23.12 21.65 1iii s ALA 91 CO 0.01 0.28 -0.21 -1.21 0.00 0.00 0.00 175.76 174.62 1iii s GLU 92 N 0.16 2.82 -0.18 0.00 2.02 -1.26 -0.60 118.70 121.66 1iii s GLU 92 Ca -0.02 -0.84 0.01 0.00 0.02 0.00 0.00 54.97 54.14 1iii s GLU 92 Cb -0.14 -2.30 0.03 0.00 0.10 0.00 0.00 34.13 31.82 1iii s GLU 92 CO 0.03 0.33 -0.12 0.08 0.02 0.00 0.00 175.26 175.60 1iii s VAL 93 N -0.01 1.66 -0.15 2.63 1.01 -0.03 -4.98 120.40 120.52 1iii s VAL 93 Ca -0.07 -0.88 0.02 0.00 0.00 0.00 0.00 61.98 61.05 1iii s VAL 93 Cb -0.15 -1.65 0.01 0.00 0.00 0.00 0.00 36.38 34.59 1iii s VAL 93 CO 0.05 0.30 -0.19 -0.69 0.00 0.00 0.00 175.10 174.56 1iii s VAL 94 N 1.42 2.28 0.09 2.92 1.01 -1.26 -0.17 120.40 126.68 1iii s VAL 94 Ca 0.01 -0.90 -0.15 0.00 0.00 0.00 0.00 61.98 60.94 1iii s VAL 94 Cb -0.15 -1.93 0.03 0.00 0.00 0.00 0.00 36.38 34.33 1iii s VAL 94 CO -0.09 0.54 0.36 0.72 0.00 0.00 0.00 175.10 176.63 1iii s PHE 95 N 0.84 -0.16 -0.04 5.22 -0.71 -0.35 -4.99 117.98 117.79 1iii s PHE 95 Ca -0.06 -0.09 -0.19 0.00 -1.04 0.00 0.00 56.93 55.56 1iii s PHE 95 Cb -0.15 0.19 -0.05 0.00 -1.21 0.00 0.00 43.02 41.79 1iii s PHE 95 CO -0.02 -0.63 0.52 0.99 -1.34 0.00 0.00 175.22 174.75 1iii s THR 96 N -3.36 5.02 0.08 -4.49 2.01 -1.26 -0.36 115.64 113.28 1iii s THR 96 Ca 0.00 1.07 0.10 0.00 0.31 0.00 0.00 61.69 63.18 1iii s THR 96 Cb 0.01 -3.85 -0.03 0.00 0.01 0.00 0.00 72.50 68.64 1iii s THR 96 CO -0.09 0.42 -0.26 0.00 -0.69 0.00 0.00 174.62 174.00 1iii s ALA 97 N -0.13 2.31 -1.56 7.40 0.00 -0.00 -4.78 121.76 125.01 1iii s ALA 97 Ca 0.28 -1.35 0.00 0.00 0.00 0.00 0.00 51.96 50.89 1iii s ALA 97 Cb -0.17 -0.44 0.00 0.00 0.00 0.00 0.00 23.12 22.51 1iii s ALA 97 CO 0.14 0.54 0.00 0.09 0.00 0.00 0.00 175.76 176.53 1iii n ASN 98 N 1.42 -5.00 -0.03 0.00 3.02 -1.26 -2.72 115.26 110.68 1iii n ASN 98 Ca -0.17 0.14 0.14 0.00 -0.03 0.00 0.00 54.58 54.66 1iii n ASN 98 Cb 0.52 -4.25 0.62 0.00 -0.61 0.00 0.00 39.78 36.07 1iii n ASN 98 CO 0.00 0.00 0.00 -0.90 -2.62 0.00 0.00 177.26 173.74 1iii n ASP 99 N -1.74 0.19 -0.46 6.41 5.75 -1.26 -2.78 116.55 122.66 1iii n ASP 99 Ca -0.20 -0.10 0.07 0.00 -0.01 0.00 0.00 54.79 54.55 1iii n ASP 99 Cb 0.64 -0.23 0.18 0.00 -1.03 0.00 0.00 41.12 40.69 1iii n ASP 99 CO 0.00 0.00 0.00 -1.20 -0.11 0.00 0.00 177.20 175.89 1iii n SER 100 N -1.27 1.87 0.00 -1.12 7.64 -1.26 -5.10 113.62 114.38 1iii n SER 100 Ca 0.11 -3.62 0.00 0.00 1.01 0.00 0.00 58.87 56.37 1iii n SER 100 Cb 0.29 -0.49 0.00 0.00 -1.01 0.00 0.00 64.21 63.00 1iii n SER 100 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1iii n GLY 101 N -1.18 1.69 3.76 0.23 0.00 -1.12 -5.04 105.19 103.54 1iii n GLY 101 Ca 0.18 -2.07 -0.39 0.00 0.00 0.00 0.00 46.02 43.74 1iii n GLY 101 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1iii s PRO 102 N -1.92 3.74 0.17 1.61 0.02 -1.26 -4.22 135.00 133.13 1iii s PRO 102 Ca 0.00 2.08 -0.06 0.00 0.02 0.00 0.00 61.00 63.04 1iii s PRO 102 Cb 0.00 -2.56 -0.02 0.00 0.02 0.00 0.00 34.50 31.94 1iii s PRO 102 CO 0.00 -0.66 0.21 1.03 -0.33 0.00 0.00 177.00 177.25 1iii s ARG 103 N -2.50 1.13 -0.16 5.54 1.81 -1.26 -4.91 118.95 118.60 1iii s ARG 103 Ca 0.62 -1.33 -0.05 0.00 -1.72 0.00 0.00 55.73 53.25 1iii s ARG 103 Cb -0.36 0.33 -0.03 0.00 -0.45 0.00 0.00 34.95 34.43 1iii s ARG 103 CO 0.45 -0.39 0.00 1.03 -0.68 0.00 0.00 175.30 175.71 1iii s ARG 104 N -4.03 3.75 -0.10 3.54 0.52 -0.64 -4.86 118.95 117.13 1iii s ARG 104 Ca 0.23 -0.45 0.03 0.00 -0.52 0.00 0.00 55.73 55.02 1iii s ARG 104 Cb 0.05 -3.02 -0.00 0.00 0.52 0.00 0.00 34.95 32.50 1iii s ARG 104 CO 0.03 0.28 -0.22 0.71 0.02 0.00 0.00 175.30 176.13 1iii s TYR 105 N 0.29 2.61 -0.21 -0.53 1.51 0.17 -1.71 117.35 119.47 1iii s TYR 105 Ca -0.01 -0.93 -0.02 0.00 -1.01 0.00 0.00 57.07 55.10 1iii s TYR 105 Cb -0.13 -1.73 0.01 0.00 -0.11 0.00 0.00 41.96 39.99 1iii s TYR 105 CO 0.02 -0.35 -0.09 0.99 -1.11 0.00 0.00 175.55 175.01 1iii s THR 106 N 0.30 2.93 -0.36 -0.71 2.01 0.20 -1.24 115.64 118.77 1iii s THR 106 Ca -0.16 -0.71 -0.13 0.00 0.31 0.00 0.00 61.69 61.00 1iii s THR 106 Cb -0.17 -2.34 -0.01 0.00 0.01 0.00 0.00 72.50 69.99 1iii s THR 106 CO 0.08 0.41 0.25 -0.63 -0.69 0.00 0.00 174.62 174.04 1iii s ILE 107 N 1.40 5.21 -0.07 1.82 -1.09 0.42 -1.15 121.20 127.74 1iii s ILE 107 Ca 0.05 -0.37 -0.01 0.00 -2.23 0.00 0.00 60.65 58.09 1iii s ILE 107 Cb -0.14 -3.74 -0.03 0.00 -1.58 0.00 0.00 42.46 36.96 1iii s ILE 107 CO -0.06 -0.09 -0.01 0.00 -1.23 0.00 0.00 174.94 173.54 1iii s ALA 108 N 1.70 3.22 -0.02 9.38 0.00 0.08 -0.98 121.76 135.13 1iii s ALA 108 Ca 0.06 -0.84 0.03 0.00 0.00 0.00 0.00 51.96 51.21 1iii s ALA 108 Cb -0.18 -1.41 -0.00 0.00 0.00 0.00 0.00 23.12 21.53 1iii s ALA 108 CO 0.10 0.59 -0.09 0.00 0.00 0.00 0.00 175.76 176.36 1iii s ALA 109 N -0.89 0.83 -0.21 0.00 0.00 0.21 -0.64 121.76 121.06 1iii s ALA 109 Ca 0.14 -0.38 -0.02 0.00 0.00 0.00 0.00 51.96 51.70 1iii s ALA 109 Cb -0.11 -0.26 0.01 0.00 0.00 0.00 0.00 23.12 22.75 1iii s ALA 109 CO 0.03 0.17 -0.09 -1.17 0.00 0.00 0.00 175.76 174.70 1iii s LEU 110 N -0.03 2.72 -0.14 0.00 2.96 -0.12 -0.72 118.68 123.34 1iii s LEU 110 Ca 0.01 -0.54 -0.03 0.00 -0.22 0.00 0.00 54.13 53.34 1iii s LEU 110 Cb -0.06 -1.65 -0.03 0.00 0.50 0.00 0.00 46.19 44.95 1iii s LEU 110 CO -0.00 -0.03 -0.03 -0.76 -1.32 0.00 0.00 176.35 174.21 1iii s LEU 111 N 1.40 3.30 0.14 -0.68 1.43 0.03 -1.95 118.68 122.36 1iii s LEU 111 Ca 0.05 -0.07 0.05 0.00 -1.03 0.00 0.00 54.13 53.13 1iii s LEU 111 Cb -0.14 -1.78 -0.04 0.00 0.03 0.00 0.00 46.19 44.25 1iii s LEU 111 CO -0.06 0.22 -0.12 -0.44 0.23 0.00 0.00 176.35 176.17 1iii s SER 112 N 0.08 1.96 0.34 2.29 0.01 0.31 -1.09 113.70 117.60 1iii s SER 112 Ca -0.00 -0.93 0.07 0.00 1.31 0.00 0.00 55.95 56.41 1iii s SER 112 Cb -0.13 -0.05 0.77 0.00 0.21 0.00 0.00 66.02 66.81 1iii s SER 112 CO 0.03 -0.23 1.87 -0.65 0.41 0.00 0.00 173.24 174.66 1iii h PRO 113 N 3.06 0.73 -0.09 12.44 0.11 -1.99 -2.79 132.00 143.48 1iii h PRO 113 Ca -0.38 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.69 1iii h PRO 113 Cb 1.20 -0.16 0.00 0.00 0.11 0.00 0.00 31.00 32.14 1iii h PRO 113 CO 0.58 0.48 0.00 0.00 -0.21 0.00 0.00 178.00 178.85 1iii s SER 115 N -2.35 -0.61 0.04 0.00 0.15 -1.05 -4.95 113.70 104.93 1iii s SER 115 Ca 0.31 0.70 -0.15 0.00 0.70 0.00 0.00 55.95 57.51 1iii s SER 115 Cb 0.26 0.58 0.02 0.00 -1.71 0.00 0.00 66.02 65.18 1iii s SER 115 CO 0.05 -0.56 0.33 -0.72 1.20 0.00 0.00 173.24 173.54 1iii s TYR 116 N -1.08 -0.16 0.08 3.44 -0.85 -1.26 -0.53 117.35 116.99 1iii s TYR 116 Ca -0.10 0.07 0.04 0.00 -0.52 0.00 0.00 57.07 56.56 1iii s TYR 116 Cb -0.01 0.13 -0.03 0.00 0.38 0.00 0.00 41.96 42.43 1iii s TYR 116 CO 0.09 -0.51 -0.12 -1.54 -1.52 0.00 0.00 175.55 171.94 1iii s SER 117 N -1.98 1.50 0.00 -0.18 1.04 -0.82 -4.99 113.70 108.28 1iii s SER 117 Ca -0.06 -0.68 0.00 0.00 0.48 0.00 0.00 55.95 55.70 1iii s SER 117 Cb -0.01 -0.02 -0.00 0.00 0.10 0.00 0.00 66.02 66.08 1iii s SER 117 CO -0.02 -0.15 -0.01 0.28 0.98 0.00 0.00 173.24 174.32 1iii s THR 118 N -1.68 0.03 0.06 2.02 -1.32 -1.26 -0.95 115.64 112.54 1iii s THR 118 Ca -0.00 -0.15 0.03 0.00 -1.21 0.00 0.00 61.69 60.35 1iii s THR 118 Cb -0.08 -0.06 -0.03 0.00 -1.51 0.00 0.00 72.50 70.83 1iii s THR 118 CO 0.01 -0.08 -0.10 -0.89 -2.21 0.00 0.00 174.62 171.36 1iii s THR 119 N -0.24 0.75 -0.10 5.08 2.01 0.18 -4.98 115.64 118.34 1iii s THR 119 Ca -0.03 -1.20 0.01 0.00 0.31 0.00 0.00 61.69 60.78 1iii s THR 119 Cb -0.02 -0.82 -0.02 0.00 0.01 0.00 0.00 72.50 71.65 1iii s THR 119 CO -0.00 -0.35 -0.12 0.00 -0.69 0.00 0.00 174.62 173.46 1iii s ALA 120 N -1.45 2.72 -0.20 7.40 0.00 -1.26 -0.75 121.76 128.22 1iii s ALA 120 Ca -0.06 -0.91 -0.01 0.00 0.00 0.00 0.00 51.96 50.98 1iii s ALA 120 Cb -0.09 -1.17 0.01 0.00 0.00 0.00 0.00 23.12 21.87 1iii s ALA 120 CO 0.01 0.39 -0.13 0.08 0.00 0.00 0.00 175.76 176.11 1iii s VAL 121 N -0.15 2.56 -0.12 0.00 1.01 -0.30 -4.98 120.40 118.41 1iii s VAL 121 Ca 0.00 -0.85 0.03 0.00 0.00 0.00 0.00 61.98 61.16 1iii s VAL 121 Cb -0.13 -2.16 0.01 0.00 0.00 0.00 0.00 36.38 34.10 1iii s VAL 121 CO 0.03 0.43 -0.21 -0.69 0.00 0.00 0.00 175.10 174.66 1iii s VAL 122 N 1.34 1.93 0.04 2.92 1.01 -1.26 -0.63 120.40 125.75 1iii s VAL 122 Ca 0.04 -0.92 0.05 0.00 0.00 0.00 0.00 61.98 61.15 1iii s VAL 122 Cb -0.14 -1.70 -0.02 0.00 0.00 0.00 0.00 36.38 34.52 1iii s VAL 122 CO -0.09 0.53 -0.14 0.42 0.00 0.00 0.00 175.10 175.83 1iii s THR 123 N 0.69 1.07 -2.08 3.92 -4.23 -0.69 -4.99 115.64 109.32 1iii s THR 123 Ca -0.11 -0.96 0.31 0.00 -1.18 0.00 0.00 61.69 59.75 1iii s THR 123 Cb -0.16 -0.97 0.85 0.00 1.34 0.00 0.00 72.50 73.56 1iii s THR 123 CO 0.02 0.01 2.15 -3.20 -0.54 0.00 0.00 174.62 173.05