#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 3.95 -0.02 9.51 -0.21 -1.26 -4.85 119.66 126.78 3d2u s GLN 2 Ca 0.00 0.80 0.01 0.00 0.02 0.00 0.00 55.36 56.19 3d2u s GLN 2 Cb 0.00 -2.26 0.01 0.00 1.00 0.00 0.00 33.01 31.76 3d2u s GLN 2 CO 0.00 -0.10 -0.02 1.03 -2.12 0.00 0.00 175.29 174.07 3d2u s ARG 3 N -3.71 0.40 0.20 2.91 0.52 0.85 -4.92 118.95 115.21 3d2u s ARG 3 Ca 0.56 -0.05 -0.22 0.00 -0.52 0.00 0.00 55.73 55.50 3d2u s ARG 3 Cb -0.10 -0.47 -0.08 0.00 0.52 0.00 0.00 34.95 34.82 3d2u s ARG 3 CO 0.26 -0.03 0.76 -0.08 0.02 0.00 0.00 175.30 176.23 3d2u s THR 4 N 0.53 4.47 0.47 0.02 -1.32 -1.26 -1.49 115.64 117.06 3d2u s THR 4 Ca -0.06 1.49 -0.21 0.00 -1.21 0.00 0.00 61.69 61.70 3d2u s THR 4 Cb -0.09 -3.98 -0.08 0.00 -1.51 0.00 0.00 72.50 66.84 3d2u s THR 4 CO -0.01 0.34 1.06 -2.16 -2.21 0.00 0.00 174.62 171.65 3d2u s PRO 5 N -1.62 3.85 0.03 7.08 0.04 -1.26 -4.38 135.00 138.74 3d2u s PRO 5 Ca 0.40 1.46 -0.10 0.00 0.04 0.00 0.00 61.00 62.81 3d2u s PRO 5 Cb -0.19 -2.23 -0.05 0.00 0.04 0.00 0.00 34.50 32.06 3d2u s PRO 5 CO 0.23 -0.41 0.35 0.15 0.04 0.00 0.00 177.00 177.37 3d2u s LYS 6 N -2.99 3.73 -0.12 4.56 1.02 0.30 -4.90 119.74 121.34 3d2u s LYS 6 Ca 0.65 0.14 0.01 0.00 0.02 0.00 0.00 55.97 56.80 3d2u s LYS 6 Cb -0.20 -3.08 0.02 0.00 -0.52 0.00 0.00 37.83 34.06 3d2u s LYS 6 CO 0.24 0.62 -0.14 0.42 -0.92 0.00 0.00 175.35 175.57 3d2u s ILE 7 N -1.28 1.45 -0.06 2.17 1.09 -1.26 -1.74 121.20 121.57 3d2u s ILE 7 Ca 0.29 -0.60 0.03 0.00 -1.10 0.00 0.00 60.65 59.27 3d2u s ILE 7 Cb -0.14 -1.35 0.01 0.00 -1.06 0.00 0.00 42.46 39.92 3d2u s ILE 7 CO 0.16 0.43 -0.13 -1.10 -0.10 0.00 0.00 174.94 174.21 3d2u s GLN 8 N 1.19 1.64 -0.14 2.79 -1.52 -0.72 -4.99 119.66 117.91 3d2u s GLN 8 Ca -0.02 -0.43 0.02 0.00 -1.95 0.00 0.00 55.36 52.97 3d2u s GLN 8 Cb -0.14 -1.38 0.00 0.00 -0.22 0.00 0.00 33.01 31.28 3d2u s GLN 8 CO -0.05 0.07 -0.19 0.08 -0.25 0.00 0.00 175.29 174.95 3d2u s VAL 9 N 0.53 2.31 0.17 1.09 1.01 -1.26 -0.74 120.40 123.51 3d2u s VAL 9 Ca -0.12 -0.90 -0.21 0.00 0.00 0.00 0.00 61.98 60.76 3d2u s VAL 9 Cb -0.14 -1.94 0.05 0.00 0.00 0.00 0.00 36.38 34.34 3d2u s VAL 9 CO 0.03 0.54 0.57 -0.72 0.00 0.00 0.00 175.10 175.51 3d2u s TYR 10 N 0.76 -0.37 0.19 5.22 1.13 -0.87 -4.35 117.35 119.06 3d2u s TYR 10 Ca -0.08 0.10 0.05 0.00 -1.41 0.00 0.00 57.07 55.73 3d2u s TYR 10 Cb -0.16 0.50 -0.04 0.00 -1.10 0.00 0.00 41.96 41.16 3d2u s TYR 10 CO -0.00 -0.88 0.23 -1.54 -2.51 0.00 0.00 175.55 170.85 3d2u s SER 11 N -2.80 5.92 0.23 -0.18 1.04 -1.26 0.42 113.70 117.07 3d2u s SER 11 Ca 0.04 -0.02 -0.02 0.00 0.48 0.00 0.00 55.95 56.43 3d2u s SER 11 Cb -0.01 -1.66 0.23 0.00 0.10 0.00 0.00 66.02 64.68 3d2u s SER 11 CO -0.09 0.02 1.63 -0.09 0.98 0.00 0.00 173.24 175.69 3d2u h ARG 12 N 1.97 0.65 -5.30 4.02 9.65 -1.39 -3.46 114.38 120.52 3d2u h ARG 12 Ca -0.49 -0.29 -0.46 0.00 -1.10 0.00 0.00 59.98 57.64 3d2u h ARG 12 Cb 1.21 -0.02 -0.14 0.00 -1.39 0.00 0.00 29.97 29.63 3d2u h ARG 12 CO 0.64 0.87 -0.64 -1.01 2.80 0.00 0.00 179.97 182.63 3d2u s HIS 13 N -4.45 1.88 0.49 2.20 3.76 -1.26 -5.04 115.29 112.87 3d2u s HIS 13 Ca -0.08 -0.85 -0.24 0.00 -0.15 0.00 0.00 55.06 53.74 3d2u s HIS 13 Cb 0.13 -1.15 -0.07 0.00 1.11 0.00 0.00 32.58 32.59 3d2u s HIS 13 CO 0.82 0.10 1.40 -0.35 -0.85 0.00 0.00 174.74 175.87 3d2u n PRO 14 N -0.60 2.03 -2.24 8.40 -0.04 -1.26 -4.90 135.00 136.40 3d2u n PRO 14 Ca -0.04 0.73 -0.42 0.00 -0.04 0.00 0.00 63.50 63.73 3d2u n PRO 14 Cb 0.65 -2.60 -0.03 0.00 -0.04 0.00 0.00 33.50 31.48 3d2u n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3d2u s ALA 15 N -1.23 3.56 -0.14 0.55 0.00 -1.26 -5.01 121.76 118.23 3d2u s ALA 15 Ca 0.65 0.94 -0.04 0.00 0.00 0.00 0.00 51.96 53.51 3d2u s ALA 15 Cb -0.44 -3.56 0.06 0.00 0.00 0.00 0.00 23.12 19.18 3d2u s ALA 15 CO 0.54 -0.76 0.12 -2.00 0.00 0.00 0.00 175.76 173.66 3d2u s GLU 16 N 1.86 0.05 0.14 0.00 2.12 -1.26 -5.12 118.70 116.50 3d2u s GLU 16 Ca 0.63 0.15 -0.34 0.00 0.36 0.00 0.00 54.97 55.77 3d2u s GLU 16 Cb -0.33 -1.24 -0.16 0.00 0.26 0.00 0.00 34.13 32.66 3d2u s GLU 16 CO 0.28 -0.55 1.17 0.09 -0.54 0.00 0.00 175.26 175.70 3d2u n ASN 17 N 5.30 1.19 0.00 -1.70 3.02 -1.26 -0.75 115.26 121.06 3d2u n ASN 17 Ca -0.06 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.63 3d2u n ASN 17 Cb 0.49 -1.18 0.00 0.00 -0.61 0.00 0.00 39.78 38.49 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 2.08 0.92 3.67 7.41 0.00 0.11 -4.98 105.19 114.40 3d2u n GLY 18 Ca 0.16 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.05 3.12 0.35 1.61 2.20 0.07 -4.98 119.74 122.07 3d2u s LYS 19 Ca 0.00 -0.41 -0.28 0.00 -0.36 0.00 0.00 55.97 54.92 3d2u s LYS 19 Cb 0.00 -2.84 -0.10 0.00 -1.51 0.00 0.00 37.83 33.38 3d2u s LYS 19 CO 0.00 0.64 1.35 0.45 -0.36 0.00 0.00 175.35 177.43 3d2u s SER 20 N -0.69 6.59 0.30 1.43 0.15 -1.26 -4.08 113.70 116.13 3d2u s SER 20 Ca 0.11 2.78 -0.06 0.00 0.70 0.00 0.00 55.95 59.48 3d2u s SER 20 Cb -0.12 -2.65 0.02 0.00 -1.71 0.00 0.00 66.02 61.57 3d2u s SER 20 CO 0.02 -0.67 0.50 -3.20 1.20 0.00 0.00 173.24 171.09 3d2u n ASN 21 N 0.61 -1.41 -4.00 5.45 2.85 0.13 -4.98 115.26 113.90 3d2u n ASN 21 Ca 0.01 -2.41 -0.26 0.00 -0.11 0.00 0.00 54.58 51.81 3d2u n ASN 21 Cb 0.41 2.48 -0.17 0.00 1.24 0.00 0.00 39.78 43.75 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 -3.45 1.58 -0.15 1.20 0.40 -1.26 -0.93 117.98 115.37 3d2u s PHE 22 Ca 0.19 -0.68 -0.08 0.00 -0.60 0.00 0.00 56.93 55.76 3d2u s PHE 22 Cb -0.02 -1.19 -0.04 0.00 0.51 0.00 0.00 43.02 42.27 3d2u s PHE 22 CO 0.14 -0.39 0.13 -1.17 0.70 0.00 0.00 175.22 174.63 3d2u s LEU 23 N 1.01 4.28 0.12 -0.37 2.96 -0.33 -0.87 118.68 125.48 3d2u s LEU 23 Ca -0.08 0.36 0.09 0.00 -0.22 0.00 0.00 54.13 54.28 3d2u s LEU 23 Cb -0.15 -2.06 -0.04 0.00 0.50 0.00 0.00 46.19 44.44 3d2u s LEU 23 CO -0.01 0.32 -0.22 0.20 -1.32 0.00 0.00 176.35 175.32 3d2u s ASN 24 N -0.47 2.78 -0.14 3.68 0.01 0.17 -2.27 114.94 118.70 3d2u s ASN 24 Ca 0.12 -0.73 -0.03 0.00 -0.71 0.00 0.00 52.86 51.50 3d2u s ASN 24 Cb -0.12 -0.17 0.05 0.00 0.41 0.00 0.00 41.25 41.43 3d2u s ASN 24 CO 0.02 0.08 0.06 0.00 -1.51 0.00 0.00 177.10 175.74 3d2u s TYR 26 N 2.03 3.10 -0.11 0.00 5.04 0.08 -0.56 117.35 126.93 3d2u s TYR 26 Ca 0.02 -0.55 -0.02 0.00 -2.44 0.00 0.00 57.07 54.08 3d2u s TYR 26 Cb -0.15 -2.25 -0.03 0.00 0.35 0.00 0.00 41.96 39.88 3d2u s TYR 26 CO -0.07 -0.41 -0.02 0.14 -1.34 0.00 0.00 175.55 173.84 3d2u s VAL 27 N 1.59 4.08 0.23 3.14 -7.23 -0.61 -1.76 120.40 119.84 3d2u s VAL 27 Ca 0.06 -0.32 -0.07 0.00 -1.81 0.00 0.00 61.98 59.84 3d2u s VAL 27 Cb -0.16 -2.74 -0.02 0.00 0.56 0.00 0.00 36.38 34.02 3d2u s VAL 27 CO 0.04 0.56 0.32 -0.94 -0.31 0.00 0.00 175.10 174.76 3d2u s SER 28 N -0.37 0.08 -1.77 4.85 1.04 -0.71 -1.35 113.70 115.47 3d2u s SER 28 Ca 0.07 -1.17 0.00 0.00 0.48 0.00 0.00 55.95 55.32 3d2u s SER 28 Cb -0.12 0.50 0.00 0.00 0.10 0.00 0.00 66.02 66.49 3d2u s SER 28 CO 0.02 -1.01 0.00 0.61 0.98 0.00 0.00 173.24 173.84 3d2u n GLY 29 N -0.34 0.61 3.78 7.32 0.00 -0.48 -0.54 105.19 115.53 3d2u n GLY 29 Ca 0.00 -0.11 -0.26 0.00 0.00 0.00 0.00 46.02 45.65 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 -2.82 3.10 -0.29 1.61 -0.71 -1.08 -4.09 117.98 113.70 3d2u s PHE 30 Ca 0.00 -0.04 -0.15 0.00 -1.04 0.00 0.00 56.93 55.70 3d2u s PHE 30 Cb 0.00 -1.48 0.13 0.00 -1.21 0.00 0.00 43.02 40.45 3d2u s PHE 30 CO 0.00 0.52 0.84 -1.58 -1.34 0.00 0.00 175.22 173.66 3d2u s HIS 31 N -1.77 -0.86 1.11 3.49 2.46 -0.55 -0.93 115.29 118.24 3d2u s HIS 31 Ca 0.30 1.63 -0.14 0.00 0.47 0.00 0.00 55.06 57.33 3d2u s HIS 31 Cb -0.10 0.51 0.21 0.00 -0.13 0.00 0.00 32.58 33.07 3d2u s HIS 31 CO 0.23 -0.42 0.77 -2.30 -2.47 0.00 0.00 174.74 170.54 3d2u n PRO 32 N 4.36 -1.81 0.23 2.88 -0.02 -1.26 -0.11 135.00 139.27 3d2u n PRO 32 Ca -0.16 -0.50 0.15 0.00 -2.02 0.00 0.00 63.50 60.97 3d2u n PRO 32 Cb 0.56 -2.08 0.55 0.00 -0.02 0.00 0.00 33.50 32.51 3d2u n PRO 32 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 3d2u h SER 33 N -2.35 0.00 -2.78 2.55 4.64 -1.99 -3.44 113.55 110.18 3d2u h SER 33 Ca -0.56 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.23 3d2u h SER 33 Cb 1.33 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.44 3d2u h SER 33 CO 0.44 0.00 0.92 -1.81 -0.87 0.00 0.00 176.83 175.51 3d2u s ASP 34 N -5.44 6.64 -0.09 4.97 1.01 -1.26 -4.98 116.67 117.52 3d2u s ASP 34 Ca 0.03 2.47 -0.30 0.00 0.71 0.00 0.00 52.55 55.47 3d2u s ASP 34 Cb 0.09 -2.57 0.07 0.00 1.01 0.00 0.00 42.92 41.51 3d2u s ASP 34 CO 0.54 -0.83 0.70 -0.51 0.21 0.00 0.00 175.17 175.28 3d2u s ILE 35 N 2.02 0.00 -0.12 0.77 2.07 -1.26 -4.67 121.20 120.01 3d2u s ILE 35 Ca 0.71 0.00 0.02 0.00 -1.41 0.00 0.00 60.65 59.97 3d2u s ILE 35 Cb -0.40 -1.00 -0.00 0.00 0.13 0.00 0.00 42.46 41.19 3d2u s ILE 35 CO 0.31 0.00 -0.19 -1.83 -1.91 0.00 0.00 174.94 171.32 3d2u s GLU 36 N -0.89 3.16 -0.04 3.50 -1.05 -0.49 -5.00 118.70 117.88 3d2u s GLU 36 Ca -0.09 -0.80 0.01 0.00 -0.15 0.00 0.00 54.97 53.94 3d2u s GLU 36 Cb -0.01 -2.47 0.02 0.00 -0.44 0.00 0.00 34.13 31.24 3d2u s GLU 36 CO 0.08 0.13 -0.03 0.08 0.95 0.00 0.00 175.26 176.46 3d2u s VAL 37 N 0.51 0.46 0.01 1.83 1.01 -1.26 -0.78 120.40 122.18 3d2u s VAL 37 Ca -0.13 -0.06 0.04 0.00 0.00 0.00 0.00 61.98 61.83 3d2u s VAL 37 Cb -0.17 -0.51 -0.01 0.00 0.00 0.00 0.00 36.38 35.69 3d2u s VAL 37 CO 0.05 0.21 -0.14 -1.81 0.00 0.00 0.00 175.10 173.41 3d2u s ASP 38 N 1.02 1.64 -0.10 3.32 1.01 -0.16 -4.98 116.67 118.41 3d2u s ASP 38 Ca -0.10 -0.32 -0.11 0.00 0.71 0.00 0.00 52.55 52.73 3d2u s ASP 38 Cb -0.14 -0.15 -0.05 0.00 1.01 0.00 0.00 42.92 43.59 3d2u s ASP 38 CO -0.01 0.12 0.25 -0.76 0.21 0.00 0.00 175.17 174.98 3d2u s LEU 39 N -0.62 4.37 0.06 1.23 1.43 -1.26 -0.12 118.68 123.77 3d2u s LEU 39 Ca 0.04 0.60 0.10 0.00 -1.03 0.00 0.00 54.13 53.83 3d2u s LEU 39 Cb -0.06 -2.28 -0.03 0.00 0.03 0.00 0.00 46.19 43.85 3d2u s LEU 39 CO 0.00 0.30 -0.26 -0.76 0.23 0.00 0.00 176.35 175.86 3d2u s LEU 40 N -0.60 2.21 -0.22 1.79 1.43 0.44 -0.74 118.68 122.99 3d2u s LEU 40 Ca 0.17 -0.62 0.01 0.00 -1.03 0.00 0.00 54.13 52.67 3d2u s LEU 40 Cb -0.13 -1.28 0.04 0.00 0.03 0.00 0.00 46.19 44.84 3d2u s LEU 40 CO 0.06 0.24 -0.15 -0.75 0.23 0.00 0.00 176.35 175.99 3d2u s LYS 41 N -1.41 2.70 -1.61 1.70 2.20 0.29 -1.55 119.74 122.06 3d2u s LYS 41 Ca 0.12 -1.04 -0.14 0.00 -0.36 0.00 0.00 55.97 54.56 3d2u s LYS 41 Cb -0.10 -2.75 0.11 0.00 -1.51 0.00 0.00 37.83 33.58 3d2u s LYS 41 CO 0.03 -0.37 0.75 0.09 -0.36 0.00 0.00 175.35 175.49 3d2u n ASN 42 N 4.56 -2.98 0.00 1.43 3.02 0.10 -1.08 115.26 120.31 3d2u n ASN 42 Ca -0.18 -0.97 0.00 0.00 -0.03 0.00 0.00 54.58 53.41 3d2u n ASN 42 Cb 0.47 -3.04 0.00 0.00 -0.61 0.00 0.00 39.78 36.59 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 -1.58 2.18 3.85 7.41 0.00 -1.26 -5.03 105.19 110.77 3d2u n GLY 43 Ca -0.01 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.64 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 -0.35 3.65 0.31 1.61 2.02 -0.24 -5.01 118.70 120.68 3d2u s GLU 44 Ca 0.00 0.04 -0.30 0.00 0.02 0.00 0.00 54.97 54.73 3d2u s GLU 44 Cb 0.00 -3.22 -0.11 0.00 0.10 0.00 0.00 34.13 30.90 3d2u s GLU 44 CO 0.00 0.71 1.54 0.50 0.02 0.00 0.00 175.26 178.03 3d2u s ARG 45 N -0.92 4.14 -0.15 1.61 3.52 -1.26 -0.55 118.95 125.34 3d2u s ARG 45 Ca 0.17 2.53 -0.17 0.00 -0.13 0.00 0.00 55.73 58.14 3d2u s ARG 45 Cb -0.13 -3.02 -0.04 0.00 -1.56 0.00 0.00 34.95 30.19 3d2u s ARG 45 CO 0.07 -0.57 0.43 0.42 -0.81 0.00 0.00 175.30 174.83 3d2u s ILE 46 N -0.27 5.21 0.49 4.11 1.01 0.08 -4.83 121.20 126.99 3d2u s ILE 46 Ca 0.60 0.83 -0.15 0.00 0.00 0.00 0.00 60.65 61.93 3d2u s ILE 46 Cb -0.47 -3.77 -0.08 0.00 0.01 0.00 0.00 42.46 38.16 3d2u s ILE 46 CO 0.51 0.31 0.93 -1.61 0.00 0.00 0.00 174.94 175.08 3d2u s GLU 47 N 0.83 3.91 -1.41 2.79 2.02 -1.26 -4.24 118.70 121.34 3d2u s GLU 47 Ca 0.23 0.84 -0.04 0.00 0.02 0.00 0.00 54.97 56.01 3d2u s GLU 47 Cb -0.15 -2.20 0.00 0.00 0.10 0.00 0.00 34.13 31.89 3d2u s GLU 47 CO 0.08 -0.21 0.50 1.63 0.02 0.00 0.00 175.26 177.29 3d2u n LYS 48 N -1.49 -4.16 -2.78 1.61 5.02 -1.26 -4.98 118.16 110.11 3d2u n LYS 48 Ca 0.06 0.82 -0.40 0.00 -2.02 0.00 0.00 58.31 56.77 3d2u n LYS 48 Cb 0.54 -5.47 -0.06 0.00 -0.02 0.00 0.00 35.03 30.02 3d2u n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3d2u s VAL 49 N -3.10 4.20 0.32 -0.18 1.01 -1.26 -4.92 120.40 116.48 3d2u s VAL 49 Ca 0.25 2.03 0.09 0.00 0.00 0.00 0.00 61.98 64.35 3d2u s VAL 49 Cb -0.11 -4.30 -0.05 0.00 0.00 0.00 0.00 36.38 31.92 3d2u s VAL 49 CO 0.31 0.47 -0.03 -1.61 0.00 0.00 0.00 175.10 174.24 3d2u s GLU 50 N -0.94 2.02 0.05 2.72 2.02 -0.76 -4.94 118.70 118.87 3d2u s GLU 50 Ca 0.41 -1.73 -0.01 0.00 0.02 0.00 0.00 54.97 53.66 3d2u s GLU 50 Cb -0.25 -1.91 -0.04 0.00 0.10 0.00 0.00 34.13 32.03 3d2u s GLU 50 CO 0.31 0.19 -0.03 -3.38 0.02 0.00 0.00 175.26 172.36 3d2u s HIS 51 N -2.50 0.50 1.10 1.61 -3.43 -1.26 -0.49 115.29 110.81 3d2u s HIS 51 Ca 0.33 -0.99 -0.18 0.00 -0.80 0.00 0.00 55.06 53.43 3d2u s HIS 51 Cb -0.01 -0.37 0.25 0.00 -1.43 0.00 0.00 32.58 31.02 3d2u s HIS 51 CO 0.19 -0.34 1.20 -1.54 -2.00 0.00 0.00 174.74 172.24 3d2u s SER 52 N -2.73 1.88 0.20 7.38 1.04 -0.19 -4.98 113.70 116.30 3d2u s SER 52 Ca 0.04 0.49 -0.29 0.00 0.48 0.00 0.00 55.95 56.67 3d2u s SER 52 Cb 0.05 -0.66 -0.08 0.00 0.10 0.00 0.00 66.02 65.43 3d2u s SER 52 CO -0.09 -3.52 0.93 -1.81 0.98 0.00 0.00 173.24 169.74 3d2u s ASP 53 N -4.30 7.58 0.25 7.02 1.01 -1.26 -4.77 116.67 122.20 3d2u s ASP 53 Ca 0.72 1.88 -0.31 0.00 0.71 0.00 0.00 52.55 55.55 3d2u s ASP 53 Cb -0.07 -2.59 -0.13 0.00 1.01 0.00 0.00 42.92 41.13 3d2u s ASP 53 CO 0.55 0.11 1.44 -0.11 0.21 0.00 0.00 175.17 177.37 3d2u n LEU 54 N 1.82 3.34 -3.97 1.23 7.94 -1.26 -4.91 117.00 121.19 3d2u n LEU 54 Ca -0.01 1.14 -0.10 0.00 -1.11 0.00 0.00 56.01 55.93 3d2u n LEU 54 Cb 0.48 -1.46 -0.06 0.00 0.53 0.00 0.00 43.42 42.91 3d2u n LEU 54 CO 0.50 -0.37 0.09 -0.55 -1.11 0.00 0.00 177.39 175.94 3d2u s SER 55 N 0.33 -0.05 0.05 1.96 0.15 -1.22 -5.06 113.70 109.86 3d2u s SER 55 Ca 0.67 -0.89 -0.02 0.00 0.70 0.00 0.00 55.95 56.42 3d2u s SER 55 Cb -0.62 0.51 -0.03 0.00 -1.71 0.00 0.00 66.02 64.17 3d2u s SER 55 CO 0.49 -1.02 -0.01 0.72 1.20 0.00 0.00 173.24 174.63 3d2u s PHE 56 N -3.99 0.44 0.52 3.44 -0.12 -1.26 -1.42 117.98 115.58 3d2u s PHE 56 Ca 0.20 -0.93 -0.01 0.00 -0.05 0.00 0.00 56.93 56.14 3d2u s PHE 56 Cb 0.01 -0.33 0.10 0.00 -0.63 0.00 0.00 43.02 42.18 3d2u s PHE 56 CO 0.04 -0.37 0.71 0.43 -0.05 0.00 0.00 175.22 175.99 3d2u n SER 57 N 0.31 0.90 0.21 1.98 7.64 0.12 -4.91 113.62 119.88 3d2u n SER 57 Ca -0.16 -1.77 0.15 0.00 1.01 0.00 0.00 58.87 58.11 3d2u n SER 57 Cb 0.60 -0.47 0.80 0.00 -1.01 0.00 0.00 64.21 64.13 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 0.00 -0.63 1.43 -0.00 -2.03 0.90 116.57 116.24 3d2u h LYS 58 Ca -0.23 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.42 3d2u h LYS 58 Cb 0.85 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 33.08 3d2u h LYS 58 CO 0.25 0.00 0.00 -0.40 -0.00 0.00 0.00 179.45 179.30 3d2u n ASP 59 N -4.01 3.38 0.00 7.07 5.75 -1.26 -4.89 116.55 122.59 3d2u n ASP 59 Ca 0.01 -2.35 0.00 0.00 -0.01 0.00 0.00 54.79 52.44 3d2u n ASP 59 Cb 0.27 -0.50 0.00 0.00 -1.03 0.00 0.00 41.12 39.86 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 0.58 0.00 -2.71 2.11 7.02 0.31 -5.00 117.44 119.75 3d2u n TRP 60 Ca 0.17 0.00 -0.32 0.00 -1.02 0.00 0.00 57.50 56.32 3d2u n TRP 60 Cb 0.67 -0.98 -0.05 0.00 -2.42 0.00 0.00 31.31 28.53 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 -2.12 6.75 0.32 -0.99 1.04 -1.26 -4.72 113.70 112.71 3d2u s SER 61 Ca 0.00 1.52 -0.02 0.00 0.48 0.00 0.00 55.95 57.93 3d2u s SER 61 Cb 0.00 -2.48 -0.04 0.00 0.10 0.00 0.00 66.02 63.60 3d2u s SER 61 CO 0.00 -0.43 0.55 -0.36 0.98 0.00 0.00 173.24 173.98 3d2u s PHE 62 N -2.34 3.49 -0.03 5.02 0.08 -0.10 0.13 117.98 124.23 3d2u s PHE 62 Ca 0.58 0.50 -0.10 0.00 0.12 0.00 0.00 56.93 58.03 3d2u s PHE 62 Cb -0.10 -2.00 0.01 0.00 -0.57 0.00 0.00 43.02 40.36 3d2u s PHE 62 CO 0.22 0.14 0.22 1.52 -0.10 0.00 0.00 175.22 177.23 3d2u s TYR 63 N -2.21 -0.11 -0.00 0.36 -0.85 -0.51 -1.38 117.35 112.65 3d2u s TYR 63 Ca 0.42 0.20 -0.10 0.00 -0.52 0.00 0.00 57.07 57.07 3d2u s TYR 63 Cb -0.10 0.04 0.01 0.00 0.38 0.00 0.00 41.96 42.28 3d2u s TYR 63 CO 0.34 -0.28 0.20 -0.51 -1.52 0.00 0.00 175.55 173.77 3d2u s LEU 64 N -1.00 1.30 -0.18 -3.49 1.43 -0.46 -3.46 118.68 112.83 3d2u s LEU 64 Ca -0.11 -0.12 0.00 0.00 -1.03 0.00 0.00 54.13 52.88 3d2u s LEU 64 Cb -0.05 0.90 0.01 0.00 0.03 0.00 0.00 46.19 47.07 3d2u s LEU 64 CO 0.02 -0.41 -0.17 -0.22 0.23 0.00 0.00 176.35 175.80 3d2u s LEU 65 N -1.41 2.29 -0.12 1.79 2.96 -1.26 -1.58 118.68 121.35 3d2u s LEU 65 Ca -0.14 -0.58 -0.05 0.00 -0.22 0.00 0.00 54.13 53.13 3d2u s LEU 65 Cb -0.06 -1.53 -0.04 0.00 0.50 0.00 0.00 46.19 45.06 3d2u s LEU 65 CO 0.02 0.02 0.09 -0.31 -1.32 0.00 0.00 176.35 174.85 3d2u s TYR 66 N 1.21 3.44 0.13 5.38 1.51 0.27 -1.03 117.35 128.27 3d2u s TYR 66 Ca 0.03 0.39 -0.10 0.00 -1.01 0.00 0.00 57.07 56.38 3d2u s TYR 66 Cb -0.14 -1.91 -0.00 0.00 -0.11 0.00 0.00 41.96 39.81 3d2u s TYR 66 CO -0.09 0.61 0.27 1.52 -1.11 0.00 0.00 175.55 176.75 3d2u s TYR 67 N -0.86 0.22 -0.21 2.71 1.13 0.36 -0.89 117.35 119.80 3d2u s TYR 67 Ca 0.14 -0.61 -0.27 0.00 -1.41 0.00 0.00 57.07 54.92 3d2u s TYR 67 Cb -0.12 -0.01 0.08 0.00 -1.10 0.00 0.00 41.96 40.81 3d2u s TYR 67 CO 0.03 -0.66 0.75 -0.08 -2.51 0.00 0.00 175.55 173.08 3d2u s THR 68 N -3.91 0.00 0.29 -3.49 -1.32 -0.96 -1.83 115.64 104.42 3d2u s THR 68 Ca 0.11 0.00 -0.28 0.00 -1.21 0.00 0.00 61.69 60.30 3d2u s THR 68 Cb 0.04 -1.00 -0.09 0.00 -1.51 0.00 0.00 72.50 69.93 3d2u s THR 68 CO -0.06 0.00 1.02 -0.70 -2.21 0.00 0.00 174.62 172.67 3d2u s GLU 69 N -0.09 4.65 0.19 7.08 2.12 -1.26 -1.19 118.70 130.19 3d2u s GLU 69 Ca -0.03 1.59 -0.15 0.00 0.36 0.00 0.00 54.97 56.75 3d2u s GLU 69 Cb -0.04 -3.08 0.02 0.00 0.26 0.00 0.00 34.13 31.29 3d2u s GLU 69 CO 0.03 0.28 0.45 -0.59 -0.54 0.00 0.00 175.26 174.89 3d2u s PHE 70 N -1.30 0.03 -0.24 5.30 -0.71 -0.11 -4.89 117.98 116.07 3d2u s PHE 70 Ca 0.46 -0.38 -0.03 0.00 -1.04 0.00 0.00 56.93 55.93 3d2u s PHE 70 Cb -0.27 0.26 0.08 0.00 -1.21 0.00 0.00 43.02 41.88 3d2u s PHE 70 CO 0.34 -0.86 0.09 0.99 -1.34 0.00 0.00 175.22 174.43 3d2u s THR 71 N -3.90 0.28 0.53 -4.49 2.01 -1.26 0.17 115.64 108.98 3d2u s THR 71 Ca 0.11 -0.67 -0.18 0.00 0.31 0.00 0.00 61.69 61.26 3d2u s THR 71 Cb 0.00 -1.02 -0.06 0.00 0.01 0.00 0.00 72.50 71.42 3d2u s THR 71 CO -0.02 -0.45 1.05 -2.16 -0.69 0.00 0.00 174.62 172.34 3d2u s PRO 72 N 1.95 3.60 0.16 4.92 0.04 -1.26 -4.79 135.00 139.62 3d2u s PRO 72 Ca 0.04 1.29 0.05 0.00 0.04 0.00 0.00 61.00 62.43 3d2u s PRO 72 Cb -0.17 -2.07 -0.05 0.00 0.04 0.00 0.00 34.50 32.26 3d2u s PRO 72 CO -0.19 -0.59 -0.11 0.95 0.04 0.00 0.00 177.00 177.10 3d2u s THR 73 N -2.18 1.28 0.65 1.26 -4.23 -1.26 0.07 115.64 111.23 3d2u s THR 73 Ca 0.66 -2.09 0.32 0.00 -1.18 0.00 0.00 61.69 59.40 3d2u s THR 73 Cb -0.16 -1.91 0.34 0.00 1.34 0.00 0.00 72.50 72.11 3d2u s THR 73 CO 0.27 -0.70 2.01 -0.08 -0.54 0.00 0.00 174.62 175.58 3d2u h GLU 74 N 2.72 0.00 0.10 3.99 4.81 -1.98 -1.99 114.58 122.23 3d2u h GLU 74 Ca -0.37 0.00 -0.27 0.00 -0.13 0.00 0.00 59.36 58.60 3d2u h GLU 74 Cb 1.20 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.57 3d2u h GLU 74 CO 0.63 0.00 -1.24 -0.22 -0.73 0.00 0.00 179.01 177.45 3d2u h LYS 75 N 0.00 0.20 -6.86 1.92 3.64 -2.03 -3.47 116.57 109.97 3d2u h LYS 75 Ca 0.03 -0.35 -0.50 0.00 -1.27 0.00 0.00 60.65 58.57 3d2u h LYS 75 Cb 0.59 0.13 0.02 0.00 -0.41 0.00 0.00 32.23 32.56 3d2u h LYS 75 CO -0.00 1.14 0.45 -0.51 -2.27 0.00 0.00 179.45 178.26 3d2u s ASP 76 N -7.01 7.06 -0.08 4.20 1.01 -0.75 -5.06 116.67 116.05 3d2u s ASP 76 Ca -0.04 2.19 0.03 0.00 0.71 0.00 0.00 52.55 55.44 3d2u s ASP 76 Cb 0.08 -2.61 0.01 0.00 1.01 0.00 0.00 42.92 41.40 3d2u s ASP 76 CO 0.86 -0.28 -0.15 -0.70 0.21 0.00 0.00 175.17 175.11 3d2u s GLU 77 N -1.84 2.03 0.31 8.23 2.12 -1.26 -4.84 118.70 123.45 3d2u s GLU 77 Ca 0.49 -0.52 0.09 0.00 0.36 0.00 0.00 54.97 55.40 3d2u s GLU 77 Cb -0.28 -1.64 -0.05 0.00 0.26 0.00 0.00 34.13 32.42 3d2u s GLU 77 CO 0.36 0.05 -0.01 0.71 -0.54 0.00 0.00 175.26 175.83 3d2u s TYR 78 N 0.63 2.58 0.18 5.30 2.02 -1.26 0.02 117.35 126.83 3d2u s TYR 78 Ca -0.15 -0.34 -0.23 0.00 -0.37 0.00 0.00 57.07 55.98 3d2u s TYR 78 Cb -0.16 -1.33 0.06 0.00 -0.40 0.00 0.00 41.96 40.12 3d2u s TYR 78 CO 0.04 0.55 0.74 0.00 -1.57 0.00 0.00 175.55 175.31 3d2u s ALA 79 N -2.44 -1.51 -0.11 3.71 0.00 -0.60 -2.12 121.76 118.69 3d2u s ALA 79 Ca 0.33 0.23 0.03 0.00 0.00 0.00 0.00 51.96 52.55 3d2u s ALA 79 Cb -0.03 0.77 0.00 0.00 0.00 0.00 0.00 23.12 23.86 3d2u s ALA 79 CO 0.19 -0.90 -0.23 0.00 0.00 0.00 0.00 175.76 174.83 3d2u s ARG 81 N 0.43 3.41 -0.02 0.00 3.52 0.83 -0.15 118.95 126.96 3d2u s ARG 81 Ca -0.16 -0.63 0.05 0.00 -0.13 0.00 0.00 55.73 54.86 3d2u s ARG 81 Cb -0.17 -2.89 -0.01 0.00 -1.56 0.00 0.00 34.95 30.31 3d2u s ARG 81 CO 0.07 -0.04 -0.18 0.08 -0.81 0.00 0.00 175.30 174.42 3d2u s VAL 82 N 1.05 1.44 -0.00 7.11 1.01 0.59 -0.99 120.40 130.60 3d2u s VAL 82 Ca 0.00 -0.77 0.02 0.00 0.00 0.00 0.00 61.98 61.23 3d2u s VAL 82 Cb -0.15 -1.20 -0.01 0.00 0.00 0.00 0.00 36.38 35.03 3d2u s VAL 82 CO -0.01 0.41 -0.07 0.21 0.00 0.00 0.00 175.10 175.64 3d2u s ASN 83 N -0.38 0.80 0.11 3.32 3.04 0.04 -0.27 114.94 121.61 3d2u s ASN 83 Ca 0.06 -0.14 -0.22 0.00 0.04 0.00 0.00 52.86 52.60 3d2u s ASN 83 Cb -0.08 -0.08 0.06 0.00 -1.54 0.00 0.00 41.25 39.61 3d2u s ASN 83 CO -0.00 0.07 0.54 -2.28 -3.04 0.00 0.00 177.10 172.39 3d2u s HIS 84 N -0.21 -0.45 0.60 0.43 2.46 -1.26 -1.40 115.29 115.46 3d2u s HIS 84 Ca 0.02 0.34 0.42 0.00 0.47 0.00 0.00 55.06 56.31 3d2u s HIS 84 Cb -0.03 0.43 2.24 0.00 -0.13 0.00 0.00 32.58 35.09 3d2u s HIS 84 CO -0.00 -0.75 2.32 -0.39 -2.47 0.00 0.00 174.74 173.45 3d2u h VAL 85 N 2.36 0.08 -0.00 0.89 -1.51 -1.96 -1.45 116.25 114.66 3d2u h VAL 85 Ca -0.33 -0.07 0.00 0.00 -1.23 0.00 0.00 66.70 65.08 3d2u h VAL 85 Cb 1.26 1.06 0.00 0.00 -2.13 0.00 0.00 31.29 31.48 3d2u h VAL 85 CO 0.41 0.00 -0.08 0.35 -1.23 0.00 0.00 177.57 177.02 3d2u n THR 86 N -3.19 0.00 -3.82 7.19 -2.24 -1.26 -4.83 114.28 106.13 3d2u n THR 86 Ca -0.03 -0.01 -0.34 0.00 -2.27 0.00 0.00 64.05 61.41 3d2u n THR 86 Cb 0.10 -0.35 -0.05 0.00 -2.10 0.00 0.00 70.33 67.93 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 -2.83 4.36 0.44 3.22 1.43 -0.55 -5.00 118.68 119.76 3d2u s LEU 87 Ca 0.19 0.46 0.24 0.00 -1.03 0.00 0.00 54.13 53.99 3d2u s LEU 87 Cb 0.19 -2.69 0.59 0.00 0.03 0.00 0.00 46.19 44.32 3d2u s LEU 87 CO 0.53 0.25 1.69 0.77 0.23 0.00 0.00 176.35 179.82 3d2u h SER 88 N 3.83 0.00 -5.43 2.29 4.64 -1.88 -3.45 113.55 113.55 3d2u h SER 88 Ca -0.49 0.00 0.21 0.00 -0.47 0.00 0.00 61.79 61.04 3d2u h SER 88 Cb 1.19 0.00 -0.09 0.00 -0.31 0.00 0.00 62.40 63.19 3d2u h SER 88 CO 0.68 0.10 0.56 0.00 -0.87 0.00 0.00 176.83 177.30 3d2u s GLN 89 N -3.32 1.02 0.62 4.77 -2.07 -1.26 -5.15 119.66 114.26 3d2u s GLN 89 Ca 0.05 -0.57 -0.19 0.00 -1.82 0.00 0.00 55.36 52.83 3d2u s GLN 89 Cb 0.07 0.35 -0.02 0.00 -1.09 0.00 0.00 33.01 32.31 3d2u s GLN 89 CO 0.65 -0.47 1.30 -2.30 -1.32 0.00 0.00 175.29 173.16 3d2u n PRO 90 N -0.48 1.29 -4.38 9.60 -0.02 -1.26 -4.87 135.00 134.87 3d2u n PRO 90 Ca -0.07 0.49 -0.34 0.00 -2.02 0.00 0.00 63.50 61.57 3d2u n PRO 90 Cb 0.61 -2.54 -0.11 0.00 -0.02 0.00 0.00 33.50 31.45 3d2u n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3d2u s LYS 91 N -3.19 3.38 -0.18 -0.52 2.20 0.63 -4.92 119.74 117.15 3d2u s LYS 91 Ca 0.79 -0.47 -0.00 0.00 -0.36 0.00 0.00 55.97 55.92 3d2u s LYS 91 Cb -0.39 -2.87 0.00 0.00 -1.51 0.00 0.00 37.83 33.06 3d2u s LYS 91 CO 0.43 0.44 -0.14 0.42 -0.36 0.00 0.00 175.35 176.14 3d2u s ILE 92 N -0.16 2.65 -0.22 5.43 1.01 -1.26 -0.30 121.20 128.35 3d2u s ILE 92 Ca 0.04 -0.75 0.00 0.00 0.00 0.00 0.00 60.65 59.94 3d2u s ILE 92 Cb -0.13 -2.14 0.03 0.00 0.01 0.00 0.00 42.46 40.23 3d2u s ILE 92 CO 0.02 0.50 -0.12 -0.69 0.00 0.00 0.00 174.94 174.65 3d2u s VAL 93 N 1.10 2.46 0.43 2.92 1.01 0.78 -4.92 120.40 124.18 3d2u s VAL 93 Ca 0.00 -1.09 -0.23 0.00 0.00 0.00 0.00 61.98 60.66 3d2u s VAL 93 Cb -0.14 -2.21 -0.09 0.00 0.00 0.00 0.00 36.38 33.94 3d2u s VAL 93 CO -0.04 0.28 1.04 -0.54 0.00 0.00 0.00 175.10 175.85 3d2u s LYS 94 N 1.27 4.06 -0.08 2.72 1.02 -1.26 -0.15 119.74 127.32 3d2u s LYS 94 Ca 0.00 1.46 -0.30 0.00 0.02 0.00 0.00 55.97 57.16 3d2u s LYS 94 Cb -0.16 -2.40 -0.03 0.00 -0.52 0.00 0.00 37.83 34.72 3d2u s LYS 94 CO -0.08 -0.23 1.29 -0.46 -0.92 0.00 0.00 175.35 174.96 3d2u s TRP 95 N -1.76 2.92 -0.43 3.18 -0.00 -0.90 -4.84 118.94 117.11 3d2u s TRP 95 Ca 0.61 0.99 -0.17 0.00 -0.00 0.00 0.00 56.10 57.53 3d2u s TRP 95 Cb -0.20 -3.53 0.03 0.00 -0.00 0.00 0.00 33.47 29.76 3d2u s TRP 95 CO 0.25 -1.86 0.42 0.34 -0.00 0.00 0.00 176.95 176.10 3d2u s ASP 96 N 1.85 6.17 0.60 5.86 -1.08 -1.26 -4.83 116.67 123.99 3d2u s ASP 96 Ca 0.58 -0.81 0.30 0.00 -0.52 0.00 0.00 52.55 52.11 3d2u s ASP 96 Cb -0.26 -2.21 1.82 0.00 -1.46 0.00 0.00 42.92 40.81 3d2u s ASP 96 CO 0.21 -0.58 2.22 0.03 0.52 0.00 0.00 175.17 177.56 3d2u h ARG 97 N 8.73 0.00 0.00 4.34 3.08 -1.93 -2.59 114.38 126.01 3d2u h ARG 97 Ca -0.27 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.78 3d2u h ARG 97 Cb 1.11 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.16 3d2u h ARG 97 CO 0.80 0.00 -0.78 -0.25 -1.07 0.00 0.00 179.97 178.68 3d2u n ASP 98 N -3.77 0.66 -0.30 7.04 8.00 -1.26 -4.46 116.55 122.46 3d2u n ASP 98 Ca -0.02 0.00 0.15 0.00 0.71 0.00 0.00 54.79 55.63 3d2u n ASP 98 Cb 0.15 0.40 0.69 0.00 -0.02 0.00 0.00 41.12 42.34 3d2u n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04