#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smx n ASN 40 N 0.00 0.89 -3.71 0.00 5.15 -1.26 -5.08 115.26 111.25 1smx n ASN 40 Ca 0.00 -2.92 -0.13 0.00 -0.60 0.00 0.00 54.58 50.93 1smx n ASN 40 Cb 0.00 -0.63 -0.09 0.00 -0.53 0.00 0.00 39.78 38.53 1smx n ASN 40 CO 0.00 0.00 0.00 -0.51 1.40 0.00 0.00 177.26 178.15 1smx s ILE 41 N -1.95 0.00 0.01 -1.44 2.07 -1.26 -4.56 121.20 114.07 1smx s ILE 41 Ca 0.38 -0.00 -0.09 0.00 -1.41 0.00 0.00 60.65 59.53 1smx s ILE 41 Cb 0.25 -0.66 0.00 0.00 0.13 0.00 0.00 42.46 42.18 1smx s ILE 41 CO -0.09 -0.00 0.17 -0.31 -1.91 0.00 0.00 174.94 172.80 1smx s TYR 42 N 0.25 0.03 -0.41 3.50 1.51 -0.01 -5.00 117.35 117.21 1smx s TYR 42 Ca -0.00 -0.14 -0.20 0.00 -1.01 0.00 0.00 57.07 55.72 1smx s TYR 42 Cb -0.03 -0.03 0.02 0.00 -0.11 0.00 0.00 41.96 41.80 1smx s TYR 42 CO 0.01 -0.34 0.62 0.21 -1.11 0.00 0.00 175.55 174.94 1smx s LYS 43 N -1.71 3.39 -0.17 -0.62 2.20 -1.26 -1.26 119.74 120.30 1smx s LYS 43 Ca -0.12 -0.28 -0.08 0.00 -0.36 0.00 0.00 55.97 55.13 1smx s LYS 43 Cb -0.06 -3.91 -0.04 0.00 -1.51 0.00 0.00 37.83 32.31 1smx s LYS 43 CO 0.00 -0.91 0.09 0.20 -0.36 0.00 0.00 175.35 174.37 1smx s GLY 44 N 1.93 1.99 -0.22 5.54 0.00 0.42 -4.60 107.32 112.39 1smx s GLY 44 Ca 0.22 -0.71 -0.13 0.00 0.00 0.00 0.00 44.72 44.10 1smx s GLY 44 CO 0.17 -0.02 0.26 1.25 0.00 0.00 0.00 173.10 174.76 1smx s LYS 45 N 0.07 4.13 0.03 2.90 2.20 0.04 -0.84 119.74 128.28 1smx s LYS 45 Ca 0.07 -0.07 -0.30 0.00 -0.36 0.00 0.00 55.97 55.31 1smx s LYS 45 Cb -0.12 -3.52 -0.07 0.00 -1.51 0.00 0.00 37.83 32.61 1smx s LYS 45 CO 0.00 0.05 1.57 0.42 -0.36 0.00 0.00 175.35 177.03 1smx s ILE 46 N 1.07 3.32 -0.14 5.43 -1.09 0.40 -0.97 121.20 129.21 1smx s ILE 46 Ca 0.12 0.72 0.07 0.00 -2.23 0.00 0.00 60.65 59.34 1smx s ILE 46 Cb -0.14 -3.46 -0.14 0.00 -1.58 0.00 0.00 42.46 37.14 1smx s ILE 46 CO 0.05 -0.01 -0.03 0.35 -1.23 0.00 0.00 174.94 174.07 1smx n THR 47 N 4.78 0.91 -3.67 2.92 -2.24 -0.29 -0.75 114.28 115.93 1smx n THR 47 Ca 0.15 -0.47 -0.09 0.00 -2.27 0.00 0.00 64.05 61.37 1smx n THR 47 Cb 0.42 -0.84 -0.09 0.00 -2.10 0.00 0.00 70.33 67.72 1smx n THR 47 CO 0.00 0.00 0.00 -0.60 -0.57 0.00 0.00 175.07 173.90 1smx s ARG 48 N -2.32 0.52 -0.14 -0.78 3.52 -1.22 -4.89 118.95 113.64 1smx s ARG 48 Ca -0.13 0.96 -0.05 0.00 -0.13 0.00 0.00 55.73 56.38 1smx s ARG 48 Cb 0.05 0.05 -0.04 0.00 -1.56 0.00 0.00 34.95 33.45 1smx s ARG 48 CO 0.46 -0.15 0.05 0.42 -0.81 0.00 0.00 175.30 175.27 1smx s ILE 49 N 1.45 4.70 -0.47 4.11 1.01 -1.26 -0.14 121.20 130.60 1smx s ILE 49 Ca -0.09 -0.08 0.04 0.00 0.00 0.00 0.00 60.65 60.51 1smx s ILE 49 Cb -0.07 -3.06 0.12 0.00 0.01 0.00 0.00 42.46 39.47 1smx s ILE 49 CO -0.15 0.54 0.20 -1.61 0.00 0.00 0.00 174.94 173.92 1smx s GLU 50 N -0.30 1.81 0.36 2.79 0.41 -0.04 -5.00 118.70 118.74 1smx s GLU 50 Ca 0.08 -2.39 0.05 0.00 -0.41 0.00 0.00 54.97 52.30 1smx s GLU 50 Cb -0.12 -3.25 0.72 0.00 -1.78 0.00 0.00 34.13 29.69 1smx s GLU 50 CO 0.02 -1.06 1.96 -1.35 -0.49 0.00 0.00 175.26 174.33 1smx h PRO 51 N 6.82 0.76 0.00 0.39 0.11 -1.97 -1.97 132.00 136.14 1smx h PRO 51 Ca -0.07 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 66.00 1smx h PRO 51 Cb 0.93 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 31.87 1smx h PRO 51 CO 0.64 0.50 0.00 -1.13 -0.21 0.00 0.00 178.00 177.80 1smx n SER 52 N -4.48 0.37 -0.78 -2.05 3.41 -1.26 -2.06 113.62 106.76 1smx n SER 52 Ca 0.11 0.56 0.09 0.00 -0.26 0.00 0.00 58.87 59.37 1smx n SER 52 Cb 0.22 -0.65 0.11 0.00 -0.26 0.00 0.00 64.21 63.63 1smx n SER 52 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 1smx n LEU 53 N -1.87 2.70 -4.03 1.04 4.77 -0.78 -5.00 117.00 113.83 1smx n LEU 53 Ca 0.04 -1.20 -0.39 0.00 -0.03 0.00 0.00 56.01 54.44 1smx n LEU 53 Cb 0.29 -0.07 0.00 0.00 -2.33 0.00 0.00 43.42 41.30 1smx n LEU 53 CO 0.22 0.52 -0.21 -0.62 -1.33 0.00 0.00 177.39 175.98 1smx n GLU 54 N 1.04 -0.85 -3.58 3.23 1.02 -0.87 -4.85 120.64 115.77 1smx n GLU 54 Ca 0.12 0.18 -0.09 0.00 -0.02 0.00 0.00 57.16 57.35 1smx n GLU 54 Cb 0.47 -3.21 -0.02 0.00 -0.02 0.00 0.00 31.44 28.65 1smx n GLU 54 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1smx s ALA 55 N -3.70 -1.56 0.04 0.62 0.00 -1.08 -0.83 121.76 115.24 1smx s ALA 55 Ca 0.36 0.37 0.03 0.00 0.00 0.00 0.00 51.96 52.71 1smx s ALA 55 Cb -0.18 0.75 -0.02 0.00 0.00 0.00 0.00 23.12 23.67 1smx s ALA 55 CO 0.95 -0.85 -0.08 0.00 0.00 0.00 0.00 175.76 175.77 1smx s ALA 56 N -3.60 0.65 0.22 0.00 0.00 -0.57 -0.86 121.76 117.60 1smx s ALA 56 Ca 0.06 -0.72 -0.20 0.00 0.00 0.00 0.00 51.96 51.09 1smx s ALA 56 Cb -0.02 -0.01 -0.08 0.00 0.00 0.00 0.00 23.12 23.01 1smx s ALA 56 CO -0.06 0.03 0.74 -0.06 0.00 0.00 0.00 175.76 176.41 1smx s PHE 57 N -1.17 3.67 -0.05 0.00 0.08 0.80 -0.81 117.98 120.50 1smx s PHE 57 Ca -0.07 1.42 0.00 0.00 0.12 0.00 0.00 56.93 58.40 1smx s PHE 57 Cb -0.09 -2.64 0.03 0.00 -0.57 0.00 0.00 43.02 39.75 1smx s PHE 57 CO 0.01 0.34 -0.01 0.08 -0.10 0.00 0.00 175.22 175.54 1smx s VAL 58 N -1.50 0.34 -0.54 -0.44 1.01 0.08 -1.13 120.40 118.22 1smx s VAL 58 Ca 0.43 0.04 -0.24 0.00 0.00 0.00 0.00 61.98 62.20 1smx s VAL 58 Cb -0.17 -0.44 0.04 0.00 0.00 0.00 0.00 36.38 35.81 1smx s VAL 58 CO 0.21 0.21 0.94 -0.62 0.00 0.00 0.00 175.10 175.84 1smx s ASP 59 N 1.31 6.37 -0.13 3.32 -1.08 -0.15 -0.24 116.67 126.07 1smx s ASP 59 Ca -0.05 -0.27 0.15 0.00 -0.52 0.00 0.00 52.55 51.86 1smx s ASP 59 Cb -0.13 -2.44 0.52 0.00 -1.46 0.00 0.00 42.92 39.41 1smx s ASP 59 CO -0.02 -1.20 1.44 0.00 0.52 0.00 0.00 175.17 175.90 1smx n TYR 60 N 7.43 0.99 0.00 -5.34 4.11 -1.26 -0.78 117.16 122.32 1smx n TYR 60 Ca 0.03 -0.74 0.00 0.00 -0.00 0.00 0.00 57.90 57.19 1smx n TYR 60 Cb 0.48 -0.25 0.00 0.00 -0.00 0.00 0.00 39.34 39.57 1smx n TYR 60 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.86 177.27 1smx n GLY 61 N 0.05 0.79 3.92 -7.48 0.00 -1.26 -4.76 105.19 96.45 1smx n GLY 61 Ca 0.20 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.95 1smx n GLY 61 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1smx s ALA 62 N -2.05 3.31 0.14 4.61 0.00 -1.26 -5.01 121.76 121.50 1smx s ALA 62 Ca 0.00 -0.71 -0.14 0.00 0.00 0.00 0.00 51.96 51.11 1smx s ALA 62 Cb 0.00 -2.59 0.01 0.00 0.00 0.00 0.00 23.12 20.54 1smx s ALA 62 CO 0.00 -0.80 1.64 1.49 0.00 0.00 0.00 175.76 178.09 1smx h GLU 63 N -0.17 0.75 -5.81 0.00 4.57 -2.01 -3.41 114.58 108.48 1smx h GLU 63 Ca -0.45 -0.18 -0.57 0.00 -1.18 0.00 0.00 59.36 56.97 1smx h GLU 63 Cb 1.26 -0.10 -0.07 0.00 -0.16 0.00 0.00 28.75 29.68 1smx h GLU 63 CO 0.61 0.74 -0.05 0.50 -1.18 0.00 0.00 179.01 179.63 1smx s ARG 64 N -5.28 4.36 0.48 1.92 3.52 -1.26 -5.06 118.95 117.64 1smx s ARG 64 Ca -0.13 0.59 -0.23 0.00 -0.13 0.00 0.00 55.73 55.83 1smx s ARG 64 Cb 0.11 -3.45 -0.07 0.00 -1.56 0.00 0.00 34.95 29.98 1smx s ARG 64 CO 0.79 0.09 1.22 -1.01 -0.81 0.00 0.00 175.30 175.58 1smx s HIS 65 N 0.80 2.71 0.72 5.12 3.76 -1.26 -4.78 115.29 122.35 1smx s HIS 65 Ca 0.30 1.49 -0.04 0.00 -0.15 0.00 0.00 55.06 56.65 1smx s HIS 65 Cb -0.16 -3.51 0.10 0.00 1.11 0.00 0.00 32.58 30.12 1smx s HIS 65 CO 0.13 -1.92 1.01 0.20 -0.85 0.00 0.00 174.74 173.30 1smx s GLY 66 N -1.22 1.75 -0.10 -2.22 0.00 0.66 -4.30 107.32 101.89 1smx s GLY 66 Ca 0.66 -1.34 0.02 0.00 0.00 0.00 0.00 44.72 44.06 1smx s GLY 66 CO 0.39 -0.84 -0.17 -0.12 0.00 0.00 0.00 173.10 172.36 1smx s PHE 67 N -3.21 2.02 -0.33 1.90 5.36 -0.30 -0.74 117.98 122.67 1smx s PHE 67 Ca 0.64 -0.89 0.03 0.00 -0.96 0.00 0.00 56.93 55.75 1smx s PHE 67 Cb -0.08 -1.43 0.10 0.00 -0.34 0.00 0.00 43.02 41.27 1smx s PHE 67 CO 0.45 -0.43 0.04 -1.17 -1.46 0.00 0.00 175.22 172.65 1smx s LEU 68 N 0.78 4.17 0.55 6.12 2.96 0.01 -0.70 118.68 132.57 1smx s LEU 68 Ca -0.11 -1.98 -0.19 0.00 -0.22 0.00 0.00 54.13 51.62 1smx s LEU 68 Cb -0.16 -1.48 -0.06 0.00 0.50 0.00 0.00 46.19 45.00 1smx s LEU 68 CO 0.02 -0.37 1.13 -2.84 -1.32 0.00 0.00 176.35 172.97 1smx s PRO 69 N 1.05 3.34 0.29 0.98 0.02 -1.26 -1.52 135.00 137.90 1smx s PRO 69 Ca 0.09 1.61 0.02 0.00 0.02 0.00 0.00 61.00 62.73 1smx s PRO 69 Cb -0.19 -2.00 0.58 0.00 0.02 0.00 0.00 34.50 32.91 1smx s PRO 69 CO -0.11 -0.86 1.84 1.25 -0.33 0.00 0.00 177.00 178.79 1smx h LEU 70 N 1.16 0.91 -2.01 -5.54 5.85 -1.31 -0.88 115.31 113.47 1smx h LEU 70 Ca -0.50 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.27 1smx h LEU 70 Cb 1.26 -0.14 0.00 0.00 0.37 0.00 0.00 40.66 42.16 1smx h LEU 70 CO 0.57 0.48 0.00 0.07 -0.34 0.00 0.00 178.44 179.22 1smx h LYS 71 N 0.97 0.00 -0.66 1.25 2.10 -1.92 -2.25 116.57 116.07 1smx h LYS 71 Ca 0.49 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 59.14 1smx h LYS 71 Cb 0.50 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.83 1smx h LYS 71 CO -0.26 0.00 0.00 0.39 -2.00 0.00 0.00 179.45 177.58 1smx n GLU 72 N -2.70 3.81 -3.70 0.07 -0.58 -0.34 -4.88 120.64 112.33 1smx n GLU 72 Ca -0.01 -2.86 -0.37 0.00 -0.42 0.00 0.00 57.16 53.50 1smx n GLU 72 Cb 0.10 -1.93 -0.12 0.00 -0.57 0.00 0.00 31.44 28.92 1smx n GLU 72 CO 0.00 0.00 0.00 0.42 -0.48 0.00 0.00 177.13 177.07 1smx s ILE 73 N -1.93 4.59 0.58 -3.67 1.01 -0.85 -1.40 121.20 119.53 1smx s ILE 73 Ca 0.51 -0.12 -0.17 0.00 0.00 0.00 0.00 60.65 60.86 1smx s ILE 73 Cb 0.33 -3.18 -0.04 0.00 0.01 0.00 0.00 42.46 39.58 1smx s ILE 73 CO 0.24 0.28 1.08 0.00 0.00 0.00 0.00 174.94 176.54 1smx s ALA 74 N 1.65 2.70 0.49 9.38 0.00 -1.26 -4.93 121.76 129.78 1smx s ALA 74 Ca 0.06 0.56 0.33 0.00 0.00 0.00 0.00 51.96 52.91 1smx s ALA 74 Cb -0.16 -3.28 1.77 0.00 0.00 0.00 0.00 23.12 21.45 1smx s ALA 74 CO 0.06 -0.80 2.18 0.00 0.00 0.00 0.00 175.76 177.20 1smx h ARG 75 N 0.74 0.00 0.00 0.00 2.47 -1.98 -1.92 114.38 113.70 1smx h ARG 75 Ca -0.48 0.00 -0.00 0.00 -1.26 0.00 0.00 59.98 58.24 1smx h ARG 75 Cb 1.23 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 29.55 1smx h ARG 75 CO 0.57 0.05 -0.01 1.05 0.56 0.00 0.00 179.97 182.19 1smx h GLU 76 N 0.00 0.00 0.00 0.04 9.09 -2.01 -1.29 114.58 120.41 1smx h GLU 76 Ca -0.00 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.41 1smx h GLU 76 Cb 0.19 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.29 1smx h GLU 76 CO 0.01 0.01 0.00 1.88 0.05 0.00 0.00 179.01 180.96 1smx h TYR 77 N 0.00 0.00 -3.66 2.06 0.05 -1.71 -3.46 116.97 110.24 1smx h TYR 77 Ca -0.00 0.00 -0.50 0.00 0.05 0.00 0.00 58.73 58.28 1smx h TYR 77 Cb 0.03 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 37.76 1smx h TYR 77 CO 0.00 0.00 0.38 -0.06 -1.05 0.00 0.00 178.16 177.43 1smx s PHE 78 N -3.12 3.85 -0.38 4.88 0.40 -0.49 -4.84 117.98 118.28 1smx s PHE 78 Ca 0.10 1.82 0.27 0.00 -0.60 0.00 0.00 56.93 58.52 1smx s PHE 78 Cb 0.12 -3.06 0.97 0.00 0.51 0.00 0.00 43.02 41.55 1smx s PHE 78 CO 0.59 0.17 1.78 -1.00 0.70 0.00 0.00 175.22 177.47 1smx h PRO 79 N 4.76 0.00 -3.46 0.24 0.13 -1.80 -3.45 132.00 128.42 1smx h PRO 79 Ca -0.44 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 64.61 1smx h PRO 79 Cb 1.21 0.00 -0.15 0.00 0.13 0.00 0.00 31.00 32.19 1smx h PRO 79 CO 0.70 0.00 -0.21 0.00 -0.23 0.00 0.00 178.00 178.26 1smx s ALA 80 N -3.35 -0.66 -0.32 -0.56 0.00 -1.26 -5.13 121.76 110.48 1smx s ALA 80 Ca 0.05 -0.17 -0.28 0.00 0.00 0.00 0.00 51.96 51.56 1smx s ALA 80 Cb 0.09 0.50 0.02 0.00 0.00 0.00 0.00 23.12 23.73 1smx s ALA 80 CO 0.51 -0.52 1.04 -0.80 0.00 0.00 0.00 175.76 175.98 1smx s ASN 81 N -2.55 6.89 0.86 0.00 -0.87 -1.26 -5.04 114.94 112.97 1smx s ASN 81 Ca 0.01 0.98 -0.07 0.00 -1.57 0.00 0.00 52.86 52.21 1smx s ASN 81 Cb 0.02 -2.52 0.12 0.00 -0.02 0.00 0.00 41.25 38.85 1smx s ASN 81 CO -0.09 -0.85 0.75 0.00 -2.57 0.00 0.00 177.10 174.35 1smx n TYR 82 N 6.79 -3.69 -2.06 2.20 4.19 -1.26 -5.07 117.16 118.26 1smx n TYR 82 Ca 0.11 -0.85 -0.34 0.00 3.31 0.00 0.00 57.90 60.13 1smx n TYR 82 Cb 0.47 -0.57 0.02 0.00 0.49 0.00 0.00 39.34 39.75 1smx n TYR 82 CO 0.00 0.00 0.00 0.45 0.91 0.00 0.00 176.86 178.22 1smx s SER 83 N -3.84 5.49 0.58 2.98 0.15 -1.26 -4.94 113.70 112.86 1smx s SER 83 Ca 0.45 2.09 0.36 0.00 0.70 0.00 0.00 55.95 59.54 1smx s SER 83 Cb -0.02 -2.57 1.61 0.00 -1.71 0.00 0.00 66.02 63.34 1smx s SER 83 CO 0.31 -1.37 2.08 0.00 1.20 0.00 0.00 173.24 175.45 1smx h ALA 84 N 0.71 1.01 -3.83 5.45 0.00 -2.06 -3.43 119.26 117.12 1smx h ALA 84 Ca -0.49 -0.01 -0.69 0.00 0.00 0.00 0.00 54.91 53.73 1smx h ALA 84 Cb 1.25 -0.00 -0.22 0.00 0.00 0.00 0.00 17.79 18.83 1smx h ALA 84 CO 0.56 0.01 -0.73 -1.01 0.00 0.00 0.00 179.25 178.07 1smx s HIS 85 N -3.79 2.82 0.04 0.00 3.76 -1.26 -5.06 115.29 111.79 1smx s HIS 85 Ca -0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 55.06 54.81 1smx s HIS 85 Cb 0.10 -1.68 0.00 0.00 1.11 0.00 0.00 32.58 32.11 1smx s HIS 85 CO 0.52 0.23 0.00 0.41 -0.85 0.00 0.00 174.74 175.05 1smx n GLY 86 N 2.34 -2.11 3.15 -2.22 0.00 -1.26 -4.96 105.19 100.13 1smx n GLY 86 Ca -0.18 -1.44 -0.20 0.00 0.00 0.00 0.00 46.02 44.21 1smx n GLY 86 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1smx s ARG 87 N -0.78 0.94 0.82 1.61 0.52 -1.26 -4.92 118.95 115.87 1smx s ARG 87 Ca 0.00 -0.79 -0.11 0.00 -0.52 0.00 0.00 55.73 54.31 1smx s ARG 87 Cb 0.00 -0.95 0.08 0.00 0.52 0.00 0.00 34.95 34.60 1smx s ARG 87 CO 0.00 0.23 1.09 -1.25 0.02 0.00 0.00 175.30 175.39 1smx s PRO 88 N -1.21 1.87 0.22 3.54 0.04 -1.26 -5.01 135.00 133.19 1smx s PRO 88 Ca 0.01 0.79 -0.31 0.00 0.04 0.00 0.00 61.00 61.54 1smx s PRO 88 Cb -0.08 -1.88 -0.11 0.00 0.04 0.00 0.00 34.50 32.47 1smx s PRO 88 CO 0.01 -1.81 1.59 1.21 0.04 0.00 0.00 177.00 178.04 1smx s ASN 89 N -3.66 6.50 0.64 6.66 3.84 -1.26 -4.91 114.94 122.75 1smx s ASN 89 Ca 0.62 2.76 0.40 0.00 0.21 0.00 0.00 52.86 56.85 1smx s ASN 89 Cb -0.16 -2.61 2.20 0.00 -0.55 0.00 0.00 41.25 40.13 1smx s ASN 89 CO 0.55 -0.86 2.32 -0.29 -2.79 0.00 0.00 177.10 176.03 1smx h ILE 90 N 3.73 0.15 0.00 -5.21 2.10 -1.93 -0.65 117.51 115.70 1smx h ILE 90 Ca -0.44 -0.05 -0.02 0.00 1.08 0.00 0.00 64.86 65.42 1smx h ILE 90 Cb 1.21 1.04 -0.00 0.00 -1.09 0.00 0.00 36.82 37.98 1smx h ILE 90 CO 0.87 0.01 -0.11 0.11 -1.08 0.00 0.00 178.15 177.95 1smx h LYS 91 N 0.00 0.00 -0.58 2.19 1.79 -1.91 -0.70 116.57 117.36 1smx h LYS 91 Ca -0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1smx h LYS 91 Cb 0.04 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.69 1smx h LYS 91 CO 0.00 0.11 0.00 -0.25 -1.08 0.00 0.00 179.45 178.23 1smx n ASP 92 N -3.53 3.30 -0.01 0.86 8.00 -0.25 -4.35 116.55 120.57 1smx n ASP 92 Ca -0.01 -2.20 -0.02 0.00 0.71 0.00 0.00 54.79 53.26 1smx n ASP 92 Cb 0.25 -0.44 -0.01 0.00 -0.02 0.00 0.00 41.12 40.90 1smx n ASP 92 CO 0.00 0.00 0.00 0.52 -0.39 0.00 0.00 177.20 177.33 1smx n VAL 93 N 0.87 0.18 -4.27 2.53 0.31 -0.48 -4.55 118.33 112.92 1smx n VAL 93 Ca 0.18 -0.01 -0.23 0.00 -0.01 0.00 0.00 64.34 64.27 1smx n VAL 93 Cb 0.59 -1.54 -0.07 0.00 -0.91 0.00 0.00 33.84 31.91 1smx n VAL 93 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 1smx s LEU 94 N -6.17 3.16 0.05 7.52 1.43 -0.39 -4.49 118.68 119.79 1smx s LEU 94 Ca -0.03 -0.72 0.05 0.00 -1.03 0.00 0.00 54.13 52.40 1smx s LEU 94 Cb 0.01 -1.66 -0.02 0.00 0.03 0.00 0.00 46.19 44.55 1smx s LEU 94 CO 0.04 -0.07 -0.15 -0.13 0.23 0.00 0.00 176.35 176.27 1smx s ARG 95 N -3.70 0.95 0.30 1.70 0.52 -1.26 -4.62 118.95 112.83 1smx s ARG 95 Ca 0.33 -0.81 -0.30 0.00 -0.52 0.00 0.00 55.73 54.43 1smx s ARG 95 Cb -0.05 -0.97 -0.12 0.00 0.52 0.00 0.00 34.95 34.33 1smx s ARG 95 CO 0.20 0.24 1.41 -1.91 0.02 0.00 0.00 175.30 175.26 1smx n GLU 96 N 1.77 2.26 0.00 3.54 2.13 -1.26 -2.22 120.64 126.86 1smx n GLU 96 Ca -0.19 0.80 0.00 0.00 0.66 0.00 0.00 57.16 58.43 1smx n GLU 96 Cb 0.54 -2.46 0.00 0.00 0.27 0.00 0.00 31.44 29.79 1smx n GLU 96 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1smx n GLY 97 N 1.55 2.67 3.77 8.31 0.00 0.07 -4.99 105.19 116.57 1smx n GLY 97 Ca 0.08 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.69 1smx n GLY 97 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1smx s GLN 98 N -0.46 4.04 -0.08 1.61 0.74 -0.94 -4.66 119.66 119.91 1smx s GLN 98 Ca 0.00 2.36 -0.08 0.00 0.05 0.00 0.00 55.36 57.70 1smx s GLN 98 Cb 0.00 -2.88 -0.04 0.00 1.10 0.00 0.00 33.01 31.19 1smx s GLN 98 CO 0.00 -0.51 0.19 -1.21 -0.55 0.00 0.00 175.29 173.22 1smx s GLU 99 N -2.14 3.52 0.10 1.67 2.02 -1.26 -0.46 118.70 122.16 1smx s GLU 99 Ca 0.55 -0.06 0.04 0.00 0.02 0.00 0.00 54.97 55.52 1smx s GLU 99 Cb -0.42 -3.18 -0.04 0.00 0.10 0.00 0.00 34.13 30.59 1smx s GLU 99 CO 0.56 0.75 -0.11 0.14 0.02 0.00 0.00 175.26 176.61 1smx s VAL 100 N -1.09 1.06 -0.17 2.63 -7.23 -0.02 -4.96 120.40 110.62 1smx s VAL 100 Ca 0.18 -1.64 -0.17 0.00 -1.81 0.00 0.00 61.98 58.55 1smx s VAL 100 Cb -0.13 -1.39 -0.04 0.00 0.56 0.00 0.00 36.38 35.39 1smx s VAL 100 CO 0.08 -0.50 0.43 -0.63 -0.31 0.00 0.00 175.10 174.16 1smx s ILE 101 N -2.28 5.20 0.11 -0.62 1.01 -1.26 -0.44 121.20 122.91 1smx s ILE 101 Ca 0.06 0.80 0.04 0.00 0.00 0.00 0.00 60.65 61.55 1smx s ILE 101 Cb -0.04 -3.76 -0.04 0.00 0.01 0.00 0.00 42.46 38.63 1smx s ILE 101 CO 0.01 0.28 -0.10 0.68 0.00 0.00 0.00 174.94 175.81 1smx s VAL 102 N 1.03 0.97 0.21 2.92 -7.23 -0.39 -4.28 120.40 113.63 1smx s VAL 102 Ca 0.22 -1.75 0.10 0.00 -1.81 0.00 0.00 61.98 58.73 1smx s VAL 102 Cb -0.15 -1.49 -0.05 0.00 0.56 0.00 0.00 36.38 35.26 1smx s VAL 102 CO 0.08 -0.62 -0.18 0.00 -0.31 0.00 0.00 175.10 174.07 1smx s GLN 103 N -3.07 1.43 -0.13 4.82 -2.07 -0.33 -0.83 119.66 119.48 1smx s GLN 103 Ca 0.08 -1.58 -0.29 0.00 -1.82 0.00 0.00 55.36 51.75 1smx s GLN 103 Cb -0.01 -1.45 -0.01 0.00 -1.09 0.00 0.00 33.01 30.45 1smx s GLN 103 CO -0.00 0.28 1.07 0.42 -1.32 0.00 0.00 175.29 175.73 1smx s ILE 104 N -2.42 4.62 -0.16 3.63 1.01 -1.26 -1.68 121.20 124.93 1smx s ILE 104 Ca 0.22 1.91 -0.10 0.00 0.00 0.00 0.00 60.65 62.68 1smx s ILE 104 Cb -0.04 -4.23 -0.23 0.00 0.01 0.00 0.00 42.46 37.97 1smx s ILE 104 CO 0.09 -0.05 0.24 -0.67 0.00 0.00 0.00 174.94 174.55 1smx n ASP 105 N 5.50 2.04 -3.93 3.58 2.03 0.16 -4.89 116.55 121.03 1smx n ASP 105 Ca 0.10 0.24 -0.23 0.00 0.52 0.00 0.00 54.79 55.43 1smx n ASP 105 Cb 0.47 -0.85 -0.17 0.00 -0.72 0.00 0.00 41.12 39.85 1smx n ASP 105 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 1smx s LYS 106 N -2.50 1.24 0.73 -0.67 -0.14 -1.07 -4.99 119.74 112.34 1smx s LYS 106 Ca -0.26 -0.21 -0.15 0.00 -1.36 0.00 0.00 55.97 53.98 1smx s LYS 106 Cb 0.07 -1.19 0.04 0.00 -1.68 0.00 0.00 37.83 35.07 1smx s LYS 106 CO 0.70 -0.11 1.22 -1.21 -0.76 0.00 0.00 175.35 175.19 1smx s GLU 107 N 1.11 2.09 -0.04 1.68 0.41 -1.26 -1.51 118.70 121.17 1smx s GLU 107 Ca -0.07 1.82 -0.39 0.00 -0.41 0.00 0.00 54.97 55.92 1smx s GLU 107 Cb -0.14 -1.82 -0.18 0.00 -1.78 0.00 0.00 34.13 30.21 1smx s GLU 107 CO -0.01 -1.89 1.36 -1.91 -0.49 0.00 0.00 175.26 172.33 1smx n GLU 108 N -2.70 0.77 -3.63 1.61 2.13 -1.26 -4.63 120.64 112.93 1smx n GLU 108 Ca 0.14 0.28 -0.16 0.00 0.66 0.00 0.00 57.16 58.08 1smx n GLU 108 Cb 0.50 -1.88 -0.14 0.00 0.27 0.00 0.00 31.44 30.18 1smx n GLU 108 CO 0.00 0.00 0.00 0.50 -0.41 0.00 0.00 177.13 177.22 1smx s ARG 109 N 1.08 0.11 7.92 5.31 3.52 -1.14 -4.96 118.95 130.79 1smx s ARG 109 Ca 0.90 0.57 0.00 0.00 -0.13 0.00 0.00 55.73 57.07 1smx s ARG 109 Cb -1.10 -0.36 0.00 0.00 -1.56 0.00 0.00 34.95 31.94 1smx s ARG 109 CO 0.55 -0.37 0.00 0.41 -0.81 0.00 0.00 175.30 175.09 1smx n GLY 110 N 5.33 3.44 0.30 8.12 0.00 -1.26 -1.98 105.19 119.14 1smx n GLY 110 Ca -0.05 -0.11 0.12 0.00 0.00 0.00 0.00 46.02 45.97 1smx n GLY 110 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1smx n ASN 111 N 8.67 1.43 -4.81 1.61 3.02 -1.26 -4.96 115.26 118.96 1smx n ASN 111 Ca 0.00 -1.13 -0.36 0.00 -0.03 0.00 0.00 54.58 53.06 1smx n ASN 111 Cb 0.00 0.42 -0.06 0.00 -0.61 0.00 0.00 39.78 39.53 1smx n ASN 111 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 1smx s LYS 112 N -2.60 4.33 0.87 3.52 1.02 -0.84 -5.07 119.74 120.98 1smx s LYS 112 Ca 0.18 0.99 -0.13 0.00 0.02 0.00 0.00 55.97 57.03 1smx s LYS 112 Cb 0.18 -2.82 0.12 0.00 -0.52 0.00 0.00 37.83 34.79 1smx s LYS 112 CO 0.61 0.34 1.18 0.20 -0.92 0.00 0.00 175.35 176.76 1smx s GLY 113 N -1.68 1.61 0.39 -3.33 0.00 -1.26 -2.88 107.32 100.17 1smx s GLY 113 Ca 0.46 -0.69 -0.26 0.00 0.00 0.00 0.00 44.72 44.23 1smx s GLY 113 CO 0.21 -0.13 1.24 0.00 0.00 0.00 0.00 173.10 174.42 1smx s ALA 114 N -3.50 3.23 -0.04 3.20 0.00 -1.26 -4.47 121.76 118.93 1smx s ALA 114 Ca 0.64 1.11 -0.24 0.00 0.00 0.00 0.00 51.96 53.47 1smx s ALA 114 Cb -0.11 -3.43 -0.04 0.00 0.00 0.00 0.00 23.12 19.53 1smx s ALA 114 CO 0.51 -0.66 0.71 0.00 0.00 0.00 0.00 175.76 176.32 1smx s ALA 115 N -1.31 3.35 0.24 0.00 0.00 -0.57 -1.16 121.76 122.31 1smx s ALA 115 Ca 0.56 0.17 0.10 0.00 0.00 0.00 0.00 51.96 52.79 1smx s ALA 115 Cb -0.35 -2.96 -0.04 0.00 0.00 0.00 0.00 23.12 19.77 1smx s ALA 115 CO 0.44 -0.05 -0.08 -0.51 0.00 0.00 0.00 175.76 175.56 1smx s LEU 116 N 0.55 2.97 0.02 0.00 1.43 0.13 -0.67 118.68 123.11 1smx s LEU 116 Ca 0.38 -0.71 -0.01 0.00 -1.03 0.00 0.00 54.13 52.76 1smx s LEU 116 Cb -0.18 -1.55 -0.02 0.00 0.03 0.00 0.00 46.19 44.47 1smx s LEU 116 CO 0.19 0.05 -0.01 0.28 0.23 0.00 0.00 176.35 177.10 1smx s THR 117 N -2.13 0.11 -1.28 5.49 -1.32 -0.68 -4.48 115.64 111.37 1smx s THR 117 Ca 0.28 -0.94 0.26 0.00 -1.21 0.00 0.00 61.69 60.08 1smx s THR 117 Cb -0.07 -0.38 0.14 0.00 -1.51 0.00 0.00 72.50 70.68 1smx s THR 117 CO 0.17 -0.52 1.53 0.35 -2.21 0.00 0.00 174.62 173.94 1smx n THR 118 N 1.47 0.00 -2.53 5.08 -2.24 -0.49 -1.18 114.28 114.38 1smx n THR 118 Ca -0.23 -0.04 -0.41 0.00 -2.27 0.00 0.00 64.05 61.09 1smx n THR 118 Cb 0.56 0.21 -0.03 0.00 -2.10 0.00 0.00 70.33 68.97 1smx n THR 118 CO 0.00 0.00 0.00 -0.36 -0.57 0.00 0.00 175.07 174.14 1smx s PHE 119 N -2.81 2.32 -0.13 4.78 0.08 -1.26 -4.81 117.98 116.16 1smx s PHE 119 Ca 0.17 0.09 -0.20 0.00 0.12 0.00 0.00 56.93 57.10 1smx s PHE 119 Cb 0.18 -4.58 -0.04 0.00 -0.57 0.00 0.00 43.02 38.02 1smx s PHE 119 CO 0.62 -1.99 0.58 0.42 -0.10 0.00 0.00 175.22 174.74 1smx s ILE 120 N 5.72 5.10 -0.04 0.64 -1.09 -1.26 -4.85 121.20 125.43 1smx s ILE 120 Ca 0.38 1.14 -0.30 0.00 -2.23 0.00 0.00 60.65 59.65 1smx s ILE 120 Cb -0.08 -3.91 -0.06 0.00 -1.58 0.00 0.00 42.46 36.83 1smx s ILE 120 CO 0.18 0.24 1.67 -0.44 -1.23 0.00 0.00 174.94 175.36 1smx s SER 121 N 0.85 6.65 -0.07 3.58 0.01 -1.26 -5.01 113.70 118.46 1smx s SER 121 Ca 0.30 2.29 -0.02 0.00 1.31 0.00 0.00 55.95 59.82 1smx s SER 121 Cb -0.16 -2.54 0.03 0.00 0.21 0.00 0.00 66.02 63.57 1smx s SER 121 CO 0.12 -0.93 0.05 -0.76 0.41 0.00 0.00 173.24 172.13 1smx s LEU 122 N 3.93 0.31 0.21 2.44 1.43 -1.26 -5.13 118.68 120.62 1smx s LEU 122 Ca 0.74 -0.06 -0.32 0.00 -1.03 0.00 0.00 54.13 53.46 1smx s LEU 122 Cb -0.35 -0.25 -0.13 0.00 0.03 0.00 0.00 46.19 45.49 1smx s LEU 122 CO 0.31 -0.25 1.50 0.00 0.23 0.00 0.00 176.35 178.14 1smx n ALA 123 N 5.25 1.37 -0.99 4.21 0.00 -1.26 -2.07 120.51 127.01 1smx n ALA 123 Ca -0.05 0.42 0.00 0.00 0.00 0.00 0.00 53.44 53.82 1smx n ALA 123 Cb 0.50 -2.33 0.00 0.00 0.00 0.00 0.00 19.45 17.62 1smx n ALA 123 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1smx n GLY 124 N 2.70 0.65 0.61 0.00 0.00 -1.26 -5.32 105.19 102.57 1smx n GLY 124 Ca 0.14 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.29 1smx n GLY 124 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18