#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3d2u s GLN 2 N 0.00 3.73 -0.03 9.51 -0.21 -1.26 -4.91 119.66 126.49 3d2u s GLN 2 Ca 0.00 0.74 0.01 0.00 0.02 0.00 0.00 55.36 56.13 3d2u s GLN 2 Cb 0.00 -2.16 0.01 0.00 1.00 0.00 0.00 33.01 31.86 3d2u s GLN 2 CO 0.00 -0.38 -0.05 1.03 -2.12 0.00 0.00 175.29 173.77 3d2u s ARG 3 N -4.62 0.71 0.06 2.91 0.52 0.13 -4.92 118.95 113.75 3d2u s ARG 3 Ca 0.55 -0.14 -0.20 0.00 -0.52 0.00 0.00 55.73 55.41 3d2u s ARG 3 Cb -0.10 -0.71 -0.06 0.00 0.52 0.00 0.00 34.95 34.59 3d2u s ARG 3 CO 0.43 -0.00 0.60 -0.08 0.02 0.00 0.00 175.30 176.27 3d2u s THR 4 N 0.54 4.74 0.52 0.02 -1.32 -1.26 -1.54 115.64 117.34 3d2u s THR 4 Ca -0.07 1.28 -0.21 0.00 -1.21 0.00 0.00 61.69 61.48 3d2u s THR 4 Cb -0.11 -3.94 -0.06 0.00 -1.51 0.00 0.00 72.50 66.89 3d2u s THR 4 CO 0.00 0.52 1.20 -2.16 -2.21 0.00 0.00 174.62 171.96 3d2u s PRO 5 N -0.87 3.38 0.04 7.08 0.04 -1.26 -4.48 135.00 138.93 3d2u s PRO 5 Ca 0.30 1.82 -0.01 0.00 0.04 0.00 0.00 61.00 63.16 3d2u s PRO 5 Cb -0.20 -2.18 -0.04 0.00 0.04 0.00 0.00 34.50 32.13 3d2u s PRO 5 CO 0.19 -0.87 0.19 0.15 0.04 0.00 0.00 177.00 176.70 3d2u s LYS 6 N -3.01 3.40 -0.06 4.56 1.02 -0.13 -4.92 119.74 120.61 3d2u s LYS 6 Ca 0.70 -0.42 0.01 0.00 0.02 0.00 0.00 55.97 56.28 3d2u s LYS 6 Cb -0.30 -3.03 0.02 0.00 -0.52 0.00 0.00 37.83 34.00 3d2u s LYS 6 CO 0.34 0.63 -0.05 0.42 -0.92 0.00 0.00 175.35 175.77 3d2u s ILE 7 N -1.45 0.65 -0.03 2.17 1.09 -1.26 -1.89 121.20 120.48 3d2u s ILE 7 Ca 0.32 -0.16 0.02 0.00 -1.10 0.00 0.00 60.65 59.73 3d2u s ILE 7 Cb -0.13 -0.67 0.01 0.00 -1.06 0.00 0.00 42.46 40.61 3d2u s ILE 7 CO 0.25 0.26 -0.07 -1.10 -0.10 0.00 0.00 174.94 174.18 3d2u s GLN 8 N 1.06 0.87 -0.13 2.79 -1.52 -0.66 -4.99 119.66 117.08 3d2u s GLN 8 Ca -0.09 -0.23 0.02 0.00 -1.95 0.00 0.00 55.36 53.11 3d2u s GLN 8 Cb -0.14 -0.83 -0.00 0.00 -0.22 0.00 0.00 33.01 31.82 3d2u s GLN 8 CO -0.01 0.05 -0.18 0.08 -0.25 0.00 0.00 175.29 174.98 3d2u s VAL 9 N 0.39 2.45 0.17 1.09 1.01 -1.26 -0.80 120.40 123.44 3d2u s VAL 9 Ca -0.06 -0.86 -0.23 0.00 0.00 0.00 0.00 61.98 60.83 3d2u s VAL 9 Cb -0.10 -2.00 0.07 0.00 0.00 0.00 0.00 36.38 34.35 3d2u s VAL 9 CO 0.00 0.53 0.61 -0.72 0.00 0.00 0.00 175.10 175.53 3d2u s TYR 10 N 0.63 -0.52 0.15 5.22 1.13 -0.52 -4.52 117.35 118.92 3d2u s TYR 10 Ca -0.10 0.29 0.04 0.00 -1.41 0.00 0.00 57.07 55.90 3d2u s TYR 10 Cb -0.16 0.57 -0.04 0.00 -1.10 0.00 0.00 41.96 41.23 3d2u s TYR 10 CO 0.03 -0.87 0.17 -1.54 -2.51 0.00 0.00 175.55 170.83 3d2u s SER 11 N -2.76 5.77 0.18 -0.18 1.04 -1.26 0.45 113.70 116.95 3d2u s SER 11 Ca 0.02 -0.03 -0.09 0.00 0.48 0.00 0.00 55.95 56.33 3d2u s SER 11 Cb -0.01 -1.59 0.08 0.00 0.10 0.00 0.00 66.02 64.59 3d2u s SER 11 CO -0.12 0.08 1.66 -0.09 0.98 0.00 0.00 173.24 175.75 3d2u h ARG 12 N 2.43 1.08 -5.71 4.02 9.65 -1.35 -3.45 114.38 121.04 3d2u h ARG 12 Ca -0.48 -0.32 -0.56 0.00 -1.10 0.00 0.00 59.98 57.53 3d2u h ARG 12 Cb 1.19 -0.11 -0.14 0.00 -1.39 0.00 0.00 29.97 29.53 3d2u h ARG 12 CO 0.65 1.02 -0.67 -1.01 2.80 0.00 0.00 179.97 182.76 3d2u s HIS 13 N -5.11 2.18 0.53 2.20 3.76 -1.26 -5.03 115.29 112.56 3d2u s HIS 13 Ca -0.12 -0.61 -0.22 0.00 -0.15 0.00 0.00 55.06 53.96 3d2u s HIS 13 Cb 0.14 -1.26 -0.06 0.00 1.11 0.00 0.00 32.58 32.51 3d2u s HIS 13 CO 0.85 0.43 1.32 -2.30 -0.85 0.00 0.00 174.74 174.18 3d2u n PRO 14 N -0.69 1.69 -2.54 8.40 -0.02 -1.26 -4.91 135.00 135.67 3d2u n PRO 14 Ca -0.05 0.62 -0.41 0.00 -2.02 0.00 0.00 63.50 61.63 3d2u n PRO 14 Cb 0.64 -2.51 -0.04 0.00 -0.02 0.00 0.00 33.50 31.57 3d2u n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3d2u s ALA 15 N -1.29 3.33 -0.07 3.55 0.00 -1.26 -5.03 121.76 120.99 3d2u s ALA 15 Ca 0.70 0.75 -0.03 0.00 0.00 0.00 0.00 51.96 53.38 3d2u s ALA 15 Cb -0.43 -3.37 0.04 0.00 0.00 0.00 0.00 23.12 19.35 3d2u s ALA 15 CO 0.51 -0.27 0.08 -2.00 0.00 0.00 0.00 175.76 174.09 3d2u s GLU 16 N 0.38 -0.04 0.20 0.00 2.12 -1.26 -5.11 118.70 114.99 3d2u s GLU 16 Ca 0.53 0.35 -0.32 0.00 0.36 0.00 0.00 54.97 55.88 3d2u s GLU 16 Cb -0.27 -0.64 -0.14 0.00 0.26 0.00 0.00 34.13 33.33 3d2u s GLU 16 CO 0.31 -0.37 1.31 0.09 -0.54 0.00 0.00 175.26 176.06 3d2u n ASN 17 N 5.30 2.15 0.00 -1.70 3.02 -1.26 -1.05 115.26 121.72 3d2u n ASN 17 Ca -0.04 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.65 3d2u n ASN 17 Cb 0.50 -1.33 0.00 0.00 -0.61 0.00 0.00 39.78 38.34 3d2u n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3d2u n GLY 18 N 2.19 2.37 3.62 7.41 0.00 0.03 -4.99 105.19 115.81 3d2u n GLY 18 Ca 0.14 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.80 3d2u n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3d2u s LYS 19 N -0.27 3.98 0.61 1.61 2.47 -0.21 -4.98 119.74 122.94 3d2u s LYS 19 Ca 0.00 -0.32 -0.18 0.00 -1.56 0.00 0.00 55.97 53.91 3d2u s LYS 19 Cb 0.00 -3.43 -0.05 0.00 -1.46 0.00 0.00 37.83 32.88 3d2u s LYS 19 CO 0.00 0.06 0.83 0.45 0.16 0.00 0.00 175.35 176.86 3d2u n SER 20 N 4.24 0.21 -0.91 1.43 2.88 -1.26 -4.23 113.62 115.98 3d2u n SER 20 Ca -0.16 0.77 0.00 0.00 -1.33 0.00 0.00 58.87 58.15 3d2u n SER 20 Cb 0.52 -1.33 0.00 0.00 -0.75 0.00 0.00 64.21 62.65 3d2u n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3d2u n ASN 21 N -0.50 0.00 -3.90 -3.46 2.85 0.13 -4.96 115.26 105.41 3d2u n ASN 21 Ca 0.13 -0.91 -0.22 0.00 -0.11 0.00 0.00 54.58 53.47 3d2u n ASN 21 Cb 0.48 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.33 3d2u n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3d2u s PHE 22 N -7.65 0.99 -0.15 1.20 0.40 -1.26 -1.38 117.98 110.13 3d2u s PHE 22 Ca 0.00 -0.35 -0.07 0.00 -0.60 0.00 0.00 56.93 55.91 3d2u s PHE 22 Cb 0.00 -0.86 -0.04 0.00 0.51 0.00 0.00 43.02 42.63 3d2u s PHE 22 CO 0.00 -0.28 0.11 -1.17 0.70 0.00 0.00 175.22 174.58 3d2u s LEU 23 N 1.17 4.14 0.05 -0.37 2.96 -0.49 -0.78 118.68 125.35 3d2u s LEU 23 Ca -0.07 0.30 0.07 0.00 -0.22 0.00 0.00 54.13 54.21 3d2u s LEU 23 Cb -0.14 -2.03 -0.03 0.00 0.50 0.00 0.00 46.19 44.50 3d2u s LEU 23 CO -0.01 0.30 -0.20 0.20 -1.32 0.00 0.00 176.35 175.32 3d2u s ASN 24 N -0.38 2.41 -0.18 3.68 0.01 0.17 -2.30 114.94 118.35 3d2u s ASN 24 Ca 0.11 -0.53 -0.01 0.00 -0.71 0.00 0.00 52.86 51.71 3d2u s ASN 24 Cb -0.12 -0.19 0.05 0.00 0.41 0.00 0.00 41.25 41.40 3d2u s ASN 24 CO 0.01 0.14 -0.01 0.00 -1.51 0.00 0.00 177.10 175.74 3d2u s TYR 26 N 1.71 3.12 -0.17 0.00 5.04 0.02 -1.03 117.35 126.05 3d2u s TYR 26 Ca -0.01 -0.48 -0.03 0.00 -2.44 0.00 0.00 57.07 54.11 3d2u s TYR 26 Cb -0.16 -2.28 -0.02 0.00 0.35 0.00 0.00 41.96 39.85 3d2u s TYR 26 CO -0.07 -0.39 -0.05 0.14 -1.34 0.00 0.00 175.55 173.83 3d2u s VAL 27 N 1.61 3.61 0.29 3.14 -7.23 -0.51 -1.65 120.40 119.66 3d2u s VAL 27 Ca 0.06 -0.44 0.03 0.00 -1.81 0.00 0.00 61.98 59.82 3d2u s VAL 27 Cb -0.16 -2.59 -0.04 0.00 0.56 0.00 0.00 36.38 34.16 3d2u s VAL 27 CO 0.05 0.47 0.19 -0.94 -0.31 0.00 0.00 175.10 174.56 3d2u s SER 28 N 0.69 1.25 -1.99 4.85 1.04 -0.79 -0.72 113.70 118.02 3d2u s SER 28 Ca -0.03 -1.58 0.00 0.00 0.48 0.00 0.00 55.95 54.82 3d2u s SER 28 Cb -0.15 0.44 0.00 0.00 0.10 0.00 0.00 66.02 66.41 3d2u s SER 28 CO 0.02 -0.93 0.00 0.61 0.98 0.00 0.00 173.24 173.92 3d2u n GLY 29 N -0.52 1.42 3.88 7.32 0.00 -0.43 -0.95 105.19 115.91 3d2u n GLY 29 Ca 0.03 -0.08 -0.22 0.00 0.00 0.00 0.00 46.02 45.76 3d2u n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3d2u s PHE 30 N -2.77 3.23 -0.29 1.61 -0.71 -1.10 -4.21 117.98 113.74 3d2u s PHE 30 Ca 0.00 -0.08 -0.16 0.00 -1.04 0.00 0.00 56.93 55.65 3d2u s PHE 30 Cb 0.00 -1.48 0.13 0.00 -1.21 0.00 0.00 43.02 40.47 3d2u s PHE 30 CO 0.00 0.48 0.91 -1.58 -1.34 0.00 0.00 175.22 173.69 3d2u s HIS 31 N -2.08 -0.68 1.05 3.49 2.46 -0.59 -0.52 115.29 118.41 3d2u s HIS 31 Ca 0.34 1.36 -0.12 0.00 0.47 0.00 0.00 55.06 57.10 3d2u s HIS 31 Cb -0.08 0.41 0.22 0.00 -0.13 0.00 0.00 32.58 32.99 3d2u s HIS 31 CO 0.27 -0.34 1.07 -1.25 -2.47 0.00 0.00 174.74 172.02 3d2u s PRO 32 N 1.46 0.02 0.49 2.88 0.04 -1.26 0.21 135.00 138.83 3d2u s PRO 32 Ca -0.09 0.91 0.25 0.00 0.04 0.00 0.00 61.00 62.10 3d2u s PRO 32 Cb -0.04 -1.66 1.25 0.00 0.04 0.00 0.00 34.50 34.09 3d2u s PRO 32 CO -0.16 -3.11 1.99 0.66 0.04 0.00 0.00 177.00 176.42 3d2u h SER 33 N -2.18 0.00 -2.54 6.66 4.64 -1.98 -3.43 113.55 114.71 3d2u h SER 33 Ca -0.55 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.24 3d2u h SER 33 Cb 1.31 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 63.45 3d2u h SER 33 CO 0.51 0.17 1.03 0.47 -0.87 0.00 0.00 176.83 178.14 3d2u n ASP 34 N -3.66 3.91 -3.55 4.97 8.00 -1.26 -4.96 116.55 120.01 3d2u n ASP 34 Ca -0.01 1.03 -0.15 0.00 0.71 0.00 0.00 54.79 56.37 3d2u n ASP 34 Cb 0.30 -1.54 -0.06 0.00 -0.02 0.00 0.00 41.12 39.80 3d2u n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 3d2u s ILE 35 N 1.76 0.00 -0.06 0.53 2.07 -1.26 -4.69 121.20 119.55 3d2u s ILE 35 Ca 0.78 0.00 0.05 0.00 -1.41 0.00 0.00 60.65 60.07 3d2u s ILE 35 Cb -0.52 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 41.05 3d2u s ILE 35 CO 0.35 0.00 -0.21 -1.61 -1.91 0.00 0.00 174.94 171.56 3d2u s GLU 36 N -1.12 2.63 -0.01 3.50 2.02 -0.65 -5.00 118.70 120.08 3d2u s GLU 36 Ca -0.07 -0.83 -0.00 0.00 0.02 0.00 0.00 54.97 54.09 3d2u s GLU 36 Cb -0.00 -2.27 0.01 0.00 0.10 0.00 0.00 34.13 31.97 3d2u s GLU 36 CO 0.06 0.42 0.02 0.08 0.02 0.00 0.00 175.26 175.86 3d2u s VAL 37 N -0.24 -0.03 0.00 2.63 1.01 -1.26 -0.94 120.40 121.57 3d2u s VAL 37 Ca -0.00 0.10 0.01 0.00 0.00 0.00 0.00 61.98 62.09 3d2u s VAL 37 Cb -0.13 -0.05 -0.01 0.00 0.00 0.00 0.00 36.38 36.19 3d2u s VAL 37 CO 0.03 0.04 -0.04 -1.81 0.00 0.00 0.00 175.10 173.32 3d2u s ASP 38 N 0.50 0.49 -0.17 3.32 1.01 0.01 -4.99 116.67 116.84 3d2u s ASP 38 Ca -0.04 -0.15 -0.10 0.00 0.71 0.00 0.00 52.55 52.97 3d2u s ASP 38 Cb -0.06 -0.03 -0.05 0.00 1.01 0.00 0.00 42.92 43.79 3d2u s ASP 38 CO -0.01 0.00 0.16 -0.76 0.21 0.00 0.00 175.17 174.77 3d2u s LEU 39 N -0.33 4.27 -0.03 1.23 1.43 -1.26 0.08 118.68 124.07 3d2u s LEU 39 Ca -0.01 0.35 0.03 0.00 -1.03 0.00 0.00 54.13 53.48 3d2u s LEU 39 Cb -0.03 -2.14 -0.03 0.00 0.03 0.00 0.00 46.19 44.02 3d2u s LEU 39 CO -0.00 0.24 -0.10 -0.76 0.23 0.00 0.00 176.35 175.95 3d2u s LEU 40 N -0.04 2.98 -0.24 1.79 1.43 0.21 -0.96 118.68 123.85 3d2u s LEU 40 Ca 0.11 -0.16 -0.03 0.00 -1.03 0.00 0.00 54.13 53.03 3d2u s LEU 40 Cb -0.12 -1.67 0.01 0.00 0.03 0.00 0.00 46.19 44.44 3d2u s LEU 40 CO 0.01 0.32 -0.05 -0.75 0.23 0.00 0.00 176.35 176.11 3d2u s LYS 41 N -1.07 3.09 -1.51 1.70 2.20 0.84 -1.38 119.74 123.62 3d2u s LYS 41 Ca 0.14 -0.81 -0.15 0.00 -0.36 0.00 0.00 55.97 54.79 3d2u s LYS 41 Cb -0.11 -3.00 0.13 0.00 -1.51 0.00 0.00 37.83 33.34 3d2u s LYS 41 CO 0.04 -0.31 0.67 0.09 -0.36 0.00 0.00 175.35 175.48 3d2u n ASN 42 N 4.74 -3.43 0.00 1.43 3.02 0.22 -0.65 115.26 120.58 3d2u n ASN 42 Ca -0.17 -0.75 0.00 0.00 -0.03 0.00 0.00 54.58 53.63 3d2u n ASN 42 Cb 0.49 -2.82 0.00 0.00 -0.61 0.00 0.00 39.78 36.84 3d2u n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3d2u n GLY 43 N -1.29 1.38 3.60 7.41 0.00 -1.26 -5.04 105.19 109.99 3d2u n GLY 43 Ca 0.05 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.74 3d2u n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3d2u s GLU 44 N -0.66 2.68 0.08 1.61 2.02 0.17 -5.00 118.70 119.60 3d2u s GLU 44 Ca 0.00 -0.62 -0.33 0.00 0.02 0.00 0.00 54.97 54.04 3d2u s GLU 44 Cb 0.00 -2.57 -0.12 0.00 0.10 0.00 0.00 34.13 31.54 3d2u s GLU 44 CO 0.00 0.64 1.75 -2.13 0.02 0.00 0.00 175.26 175.54 3d2u n ARG 45 N 1.86 2.38 -2.94 1.61 0.63 -1.26 -0.11 116.66 118.83 3d2u n ARG 45 Ca -0.17 0.86 -0.40 0.00 -0.92 0.00 0.00 57.85 57.23 3d2u n ARG 45 Cb 0.53 -2.70 -0.04 0.00 0.45 0.00 0.00 32.46 30.70 3d2u n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3d2u s ILE 46 N 2.42 4.86 0.03 5.15 1.01 -0.14 -4.87 121.20 129.67 3d2u s ILE 46 Ca 0.84 1.67 -0.12 0.00 0.00 0.00 0.00 60.65 63.04 3d2u s ILE 46 Cb -0.62 -4.14 -0.33 0.00 0.01 0.00 0.00 42.46 37.38 3d2u s ILE 46 CO 0.42 0.28 0.99 -0.08 0.00 0.00 0.00 174.94 176.54 3d2u h GLU 47 N 6.30 0.45 0.00 2.79 4.57 -1.93 -3.36 114.58 123.40 3d2u h GLU 47 Ca -0.42 -0.76 0.00 0.00 -1.18 0.00 0.00 59.36 56.99 3d2u h GLU 47 Cb 1.21 0.28 0.00 0.00 -0.16 0.00 0.00 28.75 30.08 3d2u h GLU 47 CO 0.73 1.36 0.00 1.17 -1.18 0.00 0.00 179.01 181.09 3d2u n LYS 48 N -3.64 0.17 -1.65 1.92 3.00 -1.26 -4.90 118.16 111.79 3d2u n LYS 48 Ca -0.16 0.17 -0.47 0.00 -0.00 0.00 0.00 58.31 57.86 3d2u n LYS 48 Cb 1.08 -1.50 -0.04 0.00 0.00 0.00 0.00 35.03 34.57 3d2u n LYS 48 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 3d2u n VAL 49 N -1.29 0.08 -4.52 3.15 0.31 -1.26 -4.90 118.33 109.91 3d2u n VAL 49 Ca 0.06 -0.02 -0.28 0.00 -0.01 0.00 0.00 64.34 64.08 3d2u n VAL 49 Cb 0.10 -1.40 -0.09 0.00 -0.91 0.00 0.00 33.84 31.54 3d2u n VAL 49 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 3d2u s GLU 50 N 0.72 2.09 0.05 5.55 0.41 -0.48 -4.94 118.70 122.10 3d2u s GLU 50 Ca 0.79 -2.13 -0.11 0.00 -0.41 0.00 0.00 54.97 53.12 3d2u s GLU 50 Cb -0.73 -1.71 0.01 0.00 -1.78 0.00 0.00 34.13 29.93 3d2u s GLU 50 CO 0.40 -0.17 0.23 -3.38 -0.49 0.00 0.00 175.26 171.85 3d2u s HIS 51 N -2.73 0.01 1.04 1.61 -3.43 -1.26 -0.44 115.29 110.10 3d2u s HIS 51 Ca 0.29 -0.25 -0.18 0.00 -0.80 0.00 0.00 55.06 54.12 3d2u s HIS 51 Cb 0.06 0.01 0.26 0.00 -1.43 0.00 0.00 32.58 31.48 3d2u s HIS 51 CO 0.15 -0.48 0.99 -1.13 -2.00 0.00 0.00 174.74 172.27 3d2u n SER 52 N 0.51 -1.65 -4.76 7.38 3.41 -0.10 -4.97 113.62 113.44 3d2u n SER 52 Ca -0.18 -1.14 -0.40 0.00 -0.26 0.00 0.00 58.87 56.90 3d2u n SER 52 Cb 0.60 -0.88 -0.06 0.00 -0.26 0.00 0.00 64.21 63.61 3d2u n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3d2u s ASP 53 N -4.27 7.32 0.23 4.04 1.01 -1.26 -4.81 116.67 118.93 3d2u s ASP 53 Ca 0.63 1.57 -0.32 0.00 0.71 0.00 0.00 52.55 55.14 3d2u s ASP 53 Cb -0.05 -2.49 -0.14 0.00 1.01 0.00 0.00 42.92 41.25 3d2u s ASP 53 CO 0.47 0.12 1.37 -0.11 0.21 0.00 0.00 175.17 177.24 3d2u n LEU 54 N 2.13 2.86 -4.00 1.23 7.94 -1.26 -4.94 117.00 120.96 3d2u n LEU 54 Ca -0.04 1.14 -0.10 0.00 -1.11 0.00 0.00 56.01 55.90 3d2u n LEU 54 Cb 0.49 -1.39 -0.06 0.00 0.53 0.00 0.00 43.42 42.98 3d2u n LEU 54 CO 0.47 -0.61 0.06 -0.55 -1.11 0.00 0.00 177.39 175.65 3d2u s SER 55 N 0.26 -0.03 0.05 1.96 0.15 -1.23 -5.05 113.70 109.82 3d2u s SER 55 Ca 0.69 -0.96 -0.01 0.00 0.70 0.00 0.00 55.95 56.38 3d2u s SER 55 Cb -0.68 0.51 -0.04 0.00 -1.71 0.00 0.00 66.02 64.10 3d2u s SER 55 CO 0.50 -1.02 -0.03 0.72 1.20 0.00 0.00 173.24 174.60 3d2u s PHE 56 N -4.02 0.55 0.08 3.44 -0.12 -1.26 -1.23 117.98 115.42 3d2u s PHE 56 Ca 0.23 -1.04 -0.00 0.00 -0.05 0.00 0.00 56.93 56.06 3d2u s PHE 56 Cb 0.02 -0.40 0.02 0.00 -0.63 0.00 0.00 43.02 42.02 3d2u s PHE 56 CO 0.06 -0.35 0.11 0.43 -0.05 0.00 0.00 175.22 175.42 3d2u n SER 57 N 0.13 0.15 -0.17 1.98 7.64 0.59 -4.90 113.62 119.04 3d2u n SER 57 Ca -0.14 -1.12 0.09 0.00 1.01 0.00 0.00 58.87 58.70 3d2u n SER 57 Cb 0.61 -0.07 0.40 0.00 -1.01 0.00 0.00 64.21 64.14 3d2u n SER 57 CO 0.00 0.00 0.00 0.07 -3.01 0.00 0.00 175.04 172.10 3d2u h LYS 58 N 0.00 0.62 -0.70 1.43 -0.00 -2.03 -0.67 116.57 115.23 3d2u h LYS 58 Ca -0.04 -0.04 0.00 0.00 -0.00 0.00 0.00 60.65 60.58 3d2u h LYS 58 Cb 0.13 -0.14 0.00 0.00 -0.00 0.00 0.00 32.23 32.22 3d2u h LYS 58 CO 0.04 0.41 0.00 -0.40 -0.00 0.00 0.00 179.45 179.50 3d2u n ASP 59 N -4.49 3.52 0.00 7.07 5.75 -1.26 -4.90 116.55 122.24 3d2u n ASP 59 Ca 0.12 -2.45 0.00 0.00 -0.01 0.00 0.00 54.79 52.45 3d2u n ASP 59 Cb 0.31 -0.55 0.00 0.00 -1.03 0.00 0.00 41.12 39.85 3d2u n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3d2u n TRP 60 N 0.44 0.00 -2.22 2.11 7.02 -0.26 -4.99 117.44 119.54 3d2u n TRP 60 Ca 0.16 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.27 3d2u n TRP 60 Cb 0.73 -0.63 -0.00 0.00 -2.42 0.00 0.00 31.31 28.99 3d2u n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3d2u s SER 61 N -2.71 5.98 0.51 -0.99 1.04 -1.26 -4.59 113.70 111.68 3d2u s SER 61 Ca 0.00 2.30 -0.05 0.00 0.48 0.00 0.00 55.95 58.68 3d2u s SER 61 Cb 0.00 -2.60 -0.02 0.00 0.10 0.00 0.00 66.02 63.50 3d2u s SER 61 CO 0.00 -1.05 0.81 -0.36 0.98 0.00 0.00 173.24 173.62 3d2u s PHE 62 N -1.58 3.47 -0.02 5.02 0.08 0.32 -0.30 117.98 124.97 3d2u s PHE 62 Ca 0.67 0.74 -0.16 0.00 0.12 0.00 0.00 56.93 58.30 3d2u s PHE 62 Cb -0.28 -2.41 0.03 0.00 -0.57 0.00 0.00 43.02 39.78 3d2u s PHE 62 CO 0.34 -0.42 0.33 1.52 -0.10 0.00 0.00 175.22 176.89 3d2u s TYR 63 N -2.80 -0.22 -0.00 0.36 -0.85 -0.36 -1.32 117.35 112.16 3d2u s TYR 63 Ca 0.49 0.36 -0.12 0.00 -0.52 0.00 0.00 57.07 57.29 3d2u s TYR 63 Cb -0.10 0.12 0.01 0.00 0.38 0.00 0.00 41.96 42.37 3d2u s TYR 63 CO 0.45 -0.39 0.24 -0.51 -1.52 0.00 0.00 175.55 173.82 3d2u s LEU 64 N -1.22 1.14 -0.21 -3.49 1.43 0.10 -3.48 118.68 112.95 3d2u s LEU 64 Ca -0.13 -0.07 -0.00 0.00 -1.03 0.00 0.00 54.13 52.90 3d2u s LEU 64 Cb -0.05 1.04 0.02 0.00 0.03 0.00 0.00 46.19 47.24 3d2u s LEU 64 CO 0.04 -0.44 -0.14 -0.22 0.23 0.00 0.00 176.35 175.82 3d2u s LEU 65 N -1.46 2.56 -0.08 1.79 2.96 -1.26 -1.43 118.68 121.76 3d2u s LEU 65 Ca -0.13 -0.69 -0.03 0.00 -0.22 0.00 0.00 54.13 53.06 3d2u s LEU 65 Cb -0.05 -1.57 -0.04 0.00 0.50 0.00 0.00 46.19 45.03 3d2u s LEU 65 CO 0.02 -0.04 0.06 -0.31 -1.32 0.00 0.00 176.35 174.76 3d2u s TYR 66 N 1.32 3.32 0.24 5.38 1.51 -0.19 -0.92 117.35 128.01 3d2u s TYR 66 Ca 0.03 0.30 -0.13 0.00 -1.01 0.00 0.00 57.07 56.27 3d2u s TYR 66 Cb -0.14 -1.83 -0.00 0.00 -0.11 0.00 0.00 41.96 39.87 3d2u s TYR 66 CO -0.09 0.57 0.48 1.52 -1.11 0.00 0.00 175.55 176.91 3d2u s TYR 67 N -0.98 0.34 -0.24 2.71 1.13 0.42 -0.55 117.35 120.17 3d2u s TYR 67 Ca 0.15 -0.70 -0.27 0.00 -1.41 0.00 0.00 57.07 54.85 3d2u s TYR 67 Cb -0.12 0.19 0.13 0.00 -1.10 0.00 0.00 41.96 41.06 3d2u s TYR 67 CO 0.05 -0.98 1.03 -0.08 -2.51 0.00 0.00 175.55 173.06 3d2u s THR 68 N -4.01 0.00 0.29 -3.49 -1.32 -0.97 -1.39 115.64 104.75 3d2u s THR 68 Ca 0.22 0.00 -0.28 0.00 -1.21 0.00 0.00 61.69 60.41 3d2u s THR 68 Cb -0.01 -1.00 -0.09 0.00 -1.51 0.00 0.00 72.50 69.89 3d2u s THR 68 CO 0.08 0.00 1.02 -0.70 -2.21 0.00 0.00 174.62 172.81 3d2u s GLU 69 N -0.24 4.63 0.22 7.08 -6.30 -1.26 -1.40 118.70 121.43 3d2u s GLU 69 Ca 0.02 1.58 -0.13 0.00 -2.50 0.00 0.00 54.97 53.94 3d2u s GLU 69 Cb -0.03 -3.05 0.00 0.00 0.00 0.00 0.00 34.13 31.04 3d2u s GLU 69 CO -0.04 0.26 0.46 -0.59 0.02 0.00 0.00 175.26 175.38 3d2u s PHE 70 N -1.32 0.26 -0.26 5.30 -0.71 -0.48 -4.90 117.98 115.88 3d2u s PHE 70 Ca 0.46 -0.62 -0.00 0.00 -1.04 0.00 0.00 56.93 55.73 3d2u s PHE 70 Cb -0.26 0.21 0.08 0.00 -1.21 0.00 0.00 43.02 41.83 3d2u s PHE 70 CO 0.33 -0.94 0.02 0.99 -1.34 0.00 0.00 175.22 174.28 3d2u s THR 71 N -3.98 1.16 0.49 -4.49 2.01 -1.26 0.20 115.64 109.78 3d2u s THR 71 Ca 0.19 -1.23 -0.20 0.00 0.31 0.00 0.00 61.69 60.75 3d2u s THR 71 Cb -0.00 -1.67 -0.08 0.00 0.01 0.00 0.00 72.50 70.76 3d2u s THR 71 CO 0.05 -0.36 1.04 -2.16 -0.69 0.00 0.00 174.62 172.50 3d2u s PRO 72 N 1.52 3.78 0.06 4.92 0.04 -1.26 -4.81 135.00 139.26 3d2u s PRO 72 Ca 0.02 1.35 0.01 0.00 0.04 0.00 0.00 61.00 62.42 3d2u s PRO 72 Cb -0.18 -2.09 -0.03 0.00 0.04 0.00 0.00 34.50 32.24 3d2u s PRO 72 CO -0.13 -0.45 -0.06 0.95 0.04 0.00 0.00 177.00 177.35 3d2u s THR 73 N -2.01 0.51 0.34 1.26 -4.23 -1.26 -0.79 115.64 109.45 3d2u s THR 73 Ca 0.67 -1.45 0.13 0.00 -1.18 0.00 0.00 61.69 59.87 3d2u s THR 73 Cb -0.16 -1.05 0.33 0.00 1.34 0.00 0.00 72.50 72.95 3d2u s THR 73 CO 0.21 -0.64 1.69 -0.08 -0.54 0.00 0.00 174.62 175.26 3d2u h GLU 74 N 3.82 0.41 0.00 3.99 4.57 -1.96 -0.86 114.58 124.54 3d2u h GLU 74 Ca -0.35 -0.02 -0.04 0.00 -1.18 0.00 0.00 59.36 57.77 3d2u h GLU 74 Cb 1.18 -0.09 -0.01 0.00 -0.16 0.00 0.00 28.75 29.68 3d2u h GLU 74 CO 0.52 0.27 -0.18 1.57 -1.18 0.00 0.00 179.01 180.01 3d2u h LYS 75 N 0.42 0.00 -6.47 1.92 2.10 -2.01 -3.46 116.57 109.07 3d2u h LYS 75 Ca 0.70 0.00 -0.53 0.00 -2.00 0.00 0.00 60.65 58.82 3d2u h LYS 75 Cb 1.52 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 32.83 3d2u h LYS 75 CO -0.54 0.18 -0.13 -0.51 -2.00 0.00 0.00 179.45 176.45 3d2u s ASP 76 N -6.16 6.52 -0.00 7.07 1.01 -0.33 -5.05 116.67 119.73 3d2u s ASP 76 Ca -0.01 0.81 0.04 0.00 0.71 0.00 0.00 52.55 54.10 3d2u s ASP 76 Cb 0.12 -2.18 -0.01 0.00 1.01 0.00 0.00 42.92 41.85 3d2u s ASP 76 CO 0.61 -0.14 -0.14 -0.70 0.21 0.00 0.00 175.17 175.01 3d2u s GLU 77 N -3.23 1.08 0.14 8.23 2.12 -1.26 -4.80 118.70 120.98 3d2u s GLU 77 Ca 0.46 -0.55 0.08 0.00 0.36 0.00 0.00 54.97 55.32 3d2u s GLU 77 Cb -0.11 -1.05 -0.04 0.00 0.26 0.00 0.00 34.13 33.19 3d2u s GLU 77 CO 0.26 0.28 -0.18 0.71 -0.54 0.00 0.00 175.26 175.80 3d2u s TYR 78 N -0.43 1.71 0.26 5.30 2.02 -1.26 0.72 117.35 125.68 3d2u s TYR 78 Ca 0.05 -0.47 -0.18 0.00 -0.37 0.00 0.00 57.07 56.09 3d2u s TYR 78 Cb -0.06 -0.89 0.01 0.00 -0.40 0.00 0.00 41.96 40.63 3d2u s TYR 78 CO -0.00 0.25 0.64 0.00 -1.57 0.00 0.00 175.55 174.87 3d2u s ALA 79 N -1.81 -0.93 -0.11 3.71 0.00 -0.48 -0.71 121.76 121.43 3d2u s ALA 79 Ca 0.11 -0.45 0.03 0.00 0.00 0.00 0.00 51.96 51.65 3d2u s ALA 79 Cb -0.07 0.91 0.01 0.00 0.00 0.00 0.00 23.12 23.97 3d2u s ALA 79 CO 0.05 -0.97 -0.22 0.00 0.00 0.00 0.00 175.76 174.62 3d2u s ARG 81 N 0.58 3.64 -0.01 0.00 3.52 0.11 -0.53 118.95 126.27 3d2u s ARG 81 Ca -0.14 -0.53 0.04 0.00 -0.13 0.00 0.00 55.73 54.97 3d2u s ARG 81 Cb -0.17 -2.90 -0.01 0.00 -1.56 0.00 0.00 34.95 30.31 3d2u s ARG 81 CO 0.04 0.23 -0.14 0.08 -0.81 0.00 0.00 175.30 174.70 3d2u s VAL 82 N 0.39 1.11 -0.01 7.11 1.01 0.37 -0.81 120.40 129.56 3d2u s VAL 82 Ca -0.04 -0.60 0.03 0.00 0.00 0.00 0.00 61.98 61.37 3d2u s VAL 82 Cb -0.14 -0.92 -0.00 0.00 0.00 0.00 0.00 36.38 35.31 3d2u s VAL 82 CO 0.03 0.31 -0.10 0.21 0.00 0.00 0.00 175.10 175.56 3d2u s ASN 83 N -0.32 1.20 0.10 3.32 2.47 -0.12 -0.41 114.94 121.19 3d2u s ASN 83 Ca 0.05 -0.19 -0.14 0.00 0.42 0.00 0.00 52.86 53.00 3d2u s ASN 83 Cb -0.06 -0.19 0.03 0.00 -1.45 0.00 0.00 41.25 39.58 3d2u s ASN 83 CO -0.00 0.11 0.34 -2.28 -3.72 0.00 0.00 177.10 171.55 3d2u s HIS 84 N -0.11 -0.12 0.49 0.43 5.65 -1.26 -1.63 115.29 118.75 3d2u s HIS 84 Ca 0.02 -0.18 0.33 0.00 0.25 0.00 0.00 55.06 55.47 3d2u s HIS 84 Cb -0.05 0.17 1.78 0.00 -1.18 0.00 0.00 32.58 33.30 3d2u s HIS 84 CO -0.00 -0.63 2.19 0.28 -0.65 0.00 0.00 174.74 175.92 3d2u h VAL 85 N 2.59 0.37 0.00 0.89 2.07 -1.95 -1.18 116.25 119.03 3d2u h VAL 85 Ca -0.34 -0.26 0.00 0.00 0.82 0.00 0.00 66.70 66.92 3d2u h VAL 85 Cb 1.23 1.19 0.00 0.00 -1.52 0.00 0.00 31.29 32.19 3d2u h VAL 85 CO 0.49 0.05 0.00 0.35 0.02 0.00 0.00 177.57 178.47 3d2u n THR 86 N -3.51 0.17 -3.73 2.57 -2.24 -1.26 -4.83 114.28 101.46 3d2u n THR 86 Ca -0.02 0.04 -0.37 0.00 -2.27 0.00 0.00 64.05 61.43 3d2u n THR 86 Cb 0.16 -0.59 -0.06 0.00 -2.10 0.00 0.00 70.33 67.74 3d2u n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3d2u s LEU 87 N -2.93 4.41 0.18 3.22 1.43 -0.45 -4.99 118.68 119.56 3d2u s LEU 87 Ca 0.15 0.64 -0.10 0.00 -1.03 0.00 0.00 54.13 53.79 3d2u s LEU 87 Cb 0.17 -2.26 0.09 0.00 0.03 0.00 0.00 46.19 44.22 3d2u s LEU 87 CO 0.47 0.36 1.70 0.77 0.23 0.00 0.00 176.35 179.88 3d2u h SER 88 N 5.01 0.98 -5.09 2.29 4.64 -1.88 -3.46 113.55 116.05 3d2u h SER 88 Ca -0.53 -0.23 0.01 0.00 -0.47 0.00 0.00 61.79 60.57 3d2u h SER 88 Cb 1.22 -0.26 -0.08 0.00 -0.31 0.00 0.00 62.40 62.97 3d2u h SER 88 CO 0.60 0.95 0.08 0.00 -0.87 0.00 0.00 176.83 177.60 3d2u s GLN 89 N -5.33 1.59 0.49 4.77 -2.07 -1.26 -5.14 119.66 112.72 3d2u s GLN 89 Ca -0.12 -1.01 -0.22 0.00 -1.82 0.00 0.00 55.36 52.19 3d2u s GLN 89 Cb 0.14 0.55 -0.08 0.00 -1.09 0.00 0.00 33.01 32.52 3d2u s GLN 89 CO 0.83 -0.70 0.97 -2.30 -1.32 0.00 0.00 175.29 172.78 3d2u n PRO 90 N -0.40 1.18 -4.09 9.60 -0.02 -1.26 -4.91 135.00 135.10 3d2u n PRO 90 Ca -0.05 0.43 -0.34 0.00 -2.02 0.00 0.00 63.50 61.52 3d2u n PRO 90 Cb 0.61 -2.08 -0.07 0.00 -0.02 0.00 0.00 33.50 31.94 3d2u n PRO 90 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 3d2u s LYS 91 N -2.28 3.17 -0.12 -0.52 1.02 0.45 -4.91 119.74 116.56 3d2u s LYS 91 Ca 0.68 -0.37 0.03 0.00 0.02 0.00 0.00 55.97 56.32 3d2u s LYS 91 Cb -0.50 -2.94 0.01 0.00 -0.52 0.00 0.00 37.83 33.88 3d2u s LYS 91 CO 0.53 0.69 -0.20 0.42 -0.92 0.00 0.00 175.35 175.88 3d2u s ILE 92 N -1.11 1.83 -0.19 2.17 1.01 -1.26 -0.48 121.20 123.18 3d2u s ILE 92 Ca 0.20 -0.86 0.01 0.00 0.00 0.00 0.00 60.65 60.00 3d2u s ILE 92 Cb -0.12 -1.63 0.04 0.00 0.01 0.00 0.00 42.46 40.76 3d2u s ILE 92 CO 0.10 0.51 -0.12 -0.69 0.00 0.00 0.00 174.94 174.74 3d2u s VAL 93 N 0.76 1.66 0.45 2.92 1.01 0.32 -4.94 120.40 122.58 3d2u s VAL 93 Ca -0.10 -0.92 -0.20 0.00 0.00 0.00 0.00 61.98 60.76 3d2u s VAL 93 Cb -0.16 -1.68 -0.10 0.00 0.00 0.00 0.00 36.38 34.45 3d2u s VAL 93 CO 0.01 0.26 0.97 -0.54 0.00 0.00 0.00 175.10 175.80 3d2u s LYS 94 N 1.41 4.11 -0.15 2.72 1.02 -1.26 0.52 119.74 128.11 3d2u s LYS 94 Ca 0.01 1.15 -0.29 0.00 0.02 0.00 0.00 55.97 56.85 3d2u s LYS 94 Cb -0.15 -2.16 -0.01 0.00 -0.52 0.00 0.00 37.83 34.99 3d2u s LYS 94 CO -0.09 -0.14 1.14 -0.46 -0.92 0.00 0.00 175.35 174.88 3d2u s TRP 95 N -2.19 3.19 -0.46 3.18 -0.00 0.11 -4.86 118.94 117.90 3d2u s TRP 95 Ca 0.63 1.29 -0.20 0.00 -0.00 0.00 0.00 56.10 57.82 3d2u s TRP 95 Cb -0.10 -3.36 0.04 0.00 -0.00 0.00 0.00 33.47 30.04 3d2u s TRP 95 CO 0.16 -0.99 0.61 0.34 -0.00 0.00 0.00 176.95 177.07 3d2u s ASP 96 N 1.48 6.26 0.61 5.86 -1.08 -1.26 -4.84 116.67 123.71 3d2u s ASP 96 Ca 0.51 -0.61 0.32 0.00 -0.52 0.00 0.00 52.55 52.24 3d2u s ASP 96 Cb -0.20 -2.30 1.80 0.00 -1.46 0.00 0.00 42.92 40.76 3d2u s ASP 96 CO 0.14 -0.80 2.14 0.03 0.52 0.00 0.00 175.17 177.19 3d2u h ARG 97 N 8.91 0.00 0.00 4.34 3.08 -1.94 -2.62 114.38 126.15 3d2u h ARG 97 Ca -0.26 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.79 3d2u h ARG 97 Cb 1.10 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.15 3d2u h ARG 97 CO 0.91 0.00 -0.82 -0.25 -1.07 0.00 0.00 179.97 178.74 3d2u n ASP 98 N -3.58 0.66 -0.46 7.04 8.00 -1.26 -4.53 116.55 122.41 3d2u n ASP 98 Ca -0.00 -0.39 0.14 0.00 0.71 0.00 0.00 54.79 55.25 3d2u n ASP 98 Cb 0.27 0.63 0.54 0.00 -0.02 0.00 0.00 41.12 42.54 3d2u n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04