#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2opk s PRO 3 N 0.00 3.67 0.21 -0.24 0.04 -1.26 -5.08 135.00 132.34 2opk s PRO 3 Ca 0.00 1.40 0.10 0.00 0.04 0.00 0.00 61.00 62.54 2opk s PRO 3 Cb 0.00 -2.07 -0.05 0.00 0.04 0.00 0.00 34.50 32.42 2opk s PRO 3 CO 0.00 -0.55 -0.20 -1.59 0.04 0.00 0.00 177.00 174.70 2opk s LYS 4 N -3.32 1.46 0.07 4.56 -2.85 -1.26 -5.16 119.74 113.25 2opk s LYS 4 Ca 0.68 -1.56 0.00 0.00 -1.00 0.00 0.00 55.97 54.09 2opk s LYS 4 Cb -0.18 -1.59 -0.04 0.00 -2.06 0.00 0.00 37.83 33.96 2opk s LYS 4 CO 0.23 0.32 -0.05 -3.38 0.10 0.00 0.00 175.35 172.57 2opk s HIS 5 N -2.15 0.68 0.16 1.78 -3.43 -1.26 -5.16 115.29 105.91 2opk s HIS 5 Ca 0.22 -0.97 -0.10 0.00 -0.80 0.00 0.00 55.06 53.40 2opk s HIS 5 Cb -0.06 -0.44 0.04 0.00 -1.43 0.00 0.00 32.58 30.69 2opk s HIS 5 CO 0.10 -0.27 0.50 0.41 -2.00 0.00 0.00 174.74 173.48 2opk n GLY 6 N 0.11 1.18 2.83 -1.38 0.00 -1.26 -5.15 105.19 101.51 2opk n GLY 6 Ca -0.14 -1.10 -0.19 0.00 0.00 0.00 0.00 46.02 44.60 2opk n GLY 6 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 2opk s ASN 7 N -2.23 0.86 0.42 1.61 3.84 -1.26 -5.04 114.94 113.14 2opk s ASN 7 Ca 0.11 -0.07 0.29 0.00 0.21 0.00 0.00 52.86 53.40 2opk s ASN 7 Cb -0.02 -0.33 1.27 0.00 -0.55 0.00 0.00 41.25 41.62 2opk s ASN 7 CO 0.05 -0.11 1.87 -0.07 -2.79 0.00 0.00 177.10 176.05 2opk h LEU 8 N 7.50 0.00 -1.55 3.21 3.38 -2.02 -2.40 115.31 123.43 2opk h LEU 8 Ca -0.35 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.62 2opk h LEU 8 Cb 1.14 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.89 2opk h LEU 8 CO 0.41 0.00 0.00 0.49 0.09 0.00 0.00 178.44 179.43 2opk n PHE 9 N -2.66 0.14 -3.37 1.13 3.72 -1.26 -4.88 117.46 110.29 2opk n PHE 9 Ca 0.01 -0.07 -0.35 0.00 -0.05 0.00 0.00 57.45 56.99 2opk n PHE 9 Cb 0.23 0.00 -0.06 0.00 -0.94 0.00 0.00 39.48 38.72 2opk n PHE 9 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 2opk s ALA 10 N -1.86 3.58 -1.40 4.37 0.00 -0.90 -4.31 121.76 121.24 2opk s ALA 10 Ca 0.34 -0.14 -0.05 0.00 0.00 0.00 0.00 51.96 52.11 2opk s ALA 10 Cb 0.20 -2.51 0.03 0.00 0.00 0.00 0.00 23.12 20.84 2opk s ALA 10 CO 0.31 0.46 0.75 -0.25 0.00 0.00 0.00 175.76 177.02 2opk n ASP 11 N 0.76 -2.15 -4.55 0.00 8.00 -1.26 -4.95 116.55 112.40 2opk n ASP 11 Ca -0.05 -0.84 -0.43 0.00 0.71 0.00 0.00 54.79 54.18 2opk n ASP 11 Cb 0.52 -3.84 -0.05 0.00 -0.02 0.00 0.00 41.12 37.73 2opk n ASP 11 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 2opk s VAL 12 N -3.59 4.58 -0.79 2.53 1.01 -1.26 -5.00 120.40 117.87 2opk s VAL 12 Ca 0.21 0.53 -0.26 0.00 0.00 0.00 0.00 61.98 62.47 2opk s VAL 12 Cb -0.11 -4.37 0.02 0.00 0.00 0.00 0.00 36.38 31.93 2opk s VAL 12 CO 0.83 -0.77 1.47 -2.16 0.00 0.00 0.00 175.10 174.47 2opk s PRO 13 N 3.47 3.13 0.26 2.72 0.04 -1.26 -4.96 135.00 138.39 2opk s PRO 13 Ca 0.32 -0.28 -0.30 0.00 0.04 0.00 0.00 61.00 60.79 2opk s PRO 13 Cb -0.11 -4.53 -0.10 0.00 0.04 0.00 0.00 34.50 29.80 2opk s PRO 13 CO 0.24 -2.36 1.33 0.08 0.04 0.00 0.00 177.00 176.33 2opk s VAL 14 N 6.50 2.91 -0.74 -0.36 1.01 -1.26 -2.89 120.40 125.56 2opk s VAL 14 Ca 0.46 0.81 0.00 0.00 0.00 0.00 0.00 61.98 63.25 2opk s VAL 14 Cb -0.07 -3.52 0.00 0.00 0.00 0.00 0.00 36.38 32.79 2opk s VAL 14 CO 0.10 0.15 0.00 0.61 0.00 0.00 0.00 175.10 175.96 2opk n GLY 15 N 1.70 0.81 3.68 4.51 0.00 -1.26 -4.99 105.19 109.64 2opk n GLY 15 Ca 0.04 -0.18 -0.44 0.00 0.00 0.00 0.00 46.02 45.44 2opk n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2opk n ALA 16 N 1.13 1.08 -0.03 4.61 0.00 -1.14 -4.85 120.51 121.30 2opk n ALA 16 Ca -0.07 0.39 0.03 0.00 0.00 0.00 0.00 53.44 53.79 2opk n ALA 16 Cb 0.40 -2.25 0.39 0.00 0.00 0.00 0.00 19.45 17.99 2opk n ALA 16 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 2opk h PRO 17 N 3.44 0.61 -6.00 0.00 0.11 -1.94 -3.43 132.00 124.78 2opk h PRO 17 Ca -0.45 -0.04 -0.59 0.00 0.11 0.00 0.00 66.00 65.03 2opk h PRO 17 Cb 1.28 -0.13 -0.14 0.00 0.11 0.00 0.00 31.00 32.12 2opk h PRO 17 CO 0.70 0.42 -0.73 -0.51 -0.21 0.00 0.00 178.00 177.67 2opk s ASP 18 N -6.64 3.47 0.33 -2.05 1.01 -1.26 -4.94 116.67 106.58 2opk s ASP 18 Ca -0.09 -1.09 -0.28 0.00 0.71 0.00 0.00 52.55 51.80 2opk s ASP 18 Cb 0.17 -0.29 -0.10 0.00 1.01 0.00 0.00 42.92 43.72 2opk s ASP 18 CO 0.74 -0.09 1.20 -1.61 0.21 0.00 0.00 175.17 175.62 2opk s GLU 19 N -3.57 4.41 -0.11 8.23 2.02 -1.26 -4.85 118.70 123.56 2opk s GLU 19 Ca 0.30 1.98 0.01 0.00 0.02 0.00 0.00 54.97 57.28 2opk s GLU 19 Cb -0.02 -3.04 -0.02 0.00 0.10 0.00 0.00 34.13 31.16 2opk s GLU 19 CO 0.14 -0.06 -0.14 0.42 0.02 0.00 0.00 175.26 175.64 2opk s ILE 20 N -1.21 2.99 -0.03 -1.63 -1.09 -0.97 -4.98 121.20 114.28 2opk s ILE 20 Ca 0.49 -0.70 0.07 0.00 -2.23 0.00 0.00 60.65 58.28 2opk s ILE 20 Cb -0.35 -2.23 -0.02 0.00 -1.58 0.00 0.00 42.46 38.29 2opk s ILE 20 CO 0.45 0.54 -0.24 -0.36 -1.23 0.00 0.00 174.94 174.11 2opk s PHE 21 N 0.10 2.20 -0.13 3.97 0.40 -1.26 -1.06 117.98 122.20 2opk s PHE 21 Ca -0.06 -0.51 -0.04 0.00 -0.60 0.00 0.00 56.93 55.72 2opk s PHE 21 Cb -0.15 -1.43 0.06 0.00 0.51 0.00 0.00 43.02 42.02 2opk s PHE 21 CO 0.05 -0.10 0.20 -0.65 0.70 0.00 0.00 175.22 175.42 2opk s GLN 22 N -0.40 0.11 0.18 0.44 -0.21 -0.23 -5.00 119.66 114.54 2opk s GLN 22 Ca 0.05 0.49 -0.30 0.00 0.02 0.00 0.00 55.36 55.62 2opk s GLN 22 Cb -0.11 -0.51 -0.08 0.00 1.00 0.00 0.00 33.01 33.31 2opk s GLN 22 CO 0.01 -0.41 1.28 -1.25 -2.12 0.00 0.00 175.29 172.80 2opk s PRO 23 N 2.33 4.41 -0.22 2.91 0.04 -1.26 0.04 135.00 143.25 2opk s PRO 23 Ca 0.04 1.99 0.04 0.00 0.04 0.00 0.00 61.00 63.11 2opk s PRO 23 Cb -0.13 -3.22 -0.20 0.00 0.04 0.00 0.00 34.50 30.98 2opk s PRO 23 CO -0.08 -0.23 -0.03 1.28 0.04 0.00 0.00 177.00 177.97 2opk n LEU 24 N 2.81 2.26 -3.76 -3.56 4.77 0.75 -4.89 117.00 115.38 2opk n LEU 24 Ca 0.06 -0.03 -0.12 0.00 -0.03 0.00 0.00 56.01 55.89 2opk n LEU 24 Cb 0.43 -0.62 -0.12 0.00 -2.33 0.00 0.00 43.42 40.78 2opk n LEU 24 CO 0.57 0.82 -0.08 -0.22 -1.33 0.00 0.00 177.39 177.15 2opk s LEU 25 N -6.39 0.70 -0.09 2.23 2.96 -0.95 -4.98 118.68 112.16 2opk s LEU 25 Ca -0.27 0.56 0.00 0.00 -0.22 0.00 0.00 54.13 54.20 2opk s LEU 25 Cb 0.08 0.89 0.02 0.00 0.50 0.00 0.00 46.19 47.68 2opk s LEU 25 CO 0.68 -0.13 -0.07 -1.61 -1.32 0.00 0.00 176.35 173.90 2opk s GLU 26 N 0.62 1.37 0.26 1.98 2.02 -1.26 -0.46 118.70 123.23 2opk s GLU 26 Ca -0.04 -0.22 0.01 0.00 0.02 0.00 0.00 54.97 54.74 2opk s GLU 26 Cb -0.05 -1.39 -0.04 0.00 0.10 0.00 0.00 34.13 32.75 2opk s GLU 26 CO -0.04 -0.19 0.14 1.03 0.02 0.00 0.00 175.26 176.22 2opk s ARG 27 N 1.44 1.41 -0.19 1.61 1.81 -0.30 -5.02 118.95 119.71 2opk s ARG 27 Ca -0.01 -1.78 -0.36 0.00 -1.72 0.00 0.00 55.73 51.87 2opk s ARG 27 Cb -0.13 -0.00 -0.12 0.00 -0.45 0.00 0.00 34.95 34.24 2opk s ARG 27 CO -0.04 -0.39 1.91 0.36 -0.68 0.00 0.00 175.30 176.45 2opk n LYS 28 N -0.44 1.73 -1.72 3.54 2.85 -1.26 -1.04 118.16 121.82 2opk n LYS 28 Ca 0.01 0.61 -0.12 0.00 -1.05 0.00 0.00 58.31 57.77 2opk n LYS 28 Cb 0.66 -2.50 -0.03 0.00 -0.65 0.00 0.00 35.03 32.50 2opk n LYS 28 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 2opk n GLY 29 N 4.76 0.69 3.20 2.58 0.00 -1.26 -5.00 105.19 110.15 2opk n GLY 29 Ca 0.27 -0.44 -0.11 0.00 0.00 0.00 0.00 46.02 45.74 2opk n GLY 29 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2opk s LEU 30 N -3.03 0.21 -0.04 0.99 2.96 -0.20 -3.44 118.68 116.13 2opk s LEU 30 Ca 0.00 0.74 -0.02 0.00 -0.22 0.00 0.00 54.13 54.64 2opk s LEU 30 Cb 0.00 1.13 0.03 0.00 0.50 0.00 0.00 46.19 47.85 2opk s LEU 30 CO 0.00 -0.17 0.06 -0.75 -1.32 0.00 0.00 176.35 174.17 2opk s LYS 31 N 1.13 -0.06 -0.16 1.98 2.20 -0.55 -1.15 119.74 123.13 2opk s LYS 31 Ca -0.08 0.35 -0.07 0.00 -0.36 0.00 0.00 55.97 55.81 2opk s LYS 31 Cb -0.08 -0.42 -0.04 0.00 -1.51 0.00 0.00 37.83 35.77 2opk s LYS 31 CO -0.09 -0.29 0.10 0.42 -0.36 0.00 0.00 175.35 175.13 2opk s ILE 32 N 1.90 5.11 0.04 5.43 1.01 0.40 -0.66 121.20 134.42 2opk s ILE 32 Ca 0.01 0.07 -0.05 0.00 0.00 0.00 0.00 60.65 60.68 2opk s ILE 32 Cb -0.12 -3.27 -0.01 0.00 0.01 0.00 0.00 42.46 39.06 2opk s ILE 32 CO -0.03 0.52 0.09 -1.83 0.00 0.00 0.00 174.94 173.68 2opk s GLU 33 N -0.17 0.59 -0.06 2.79 -1.05 0.22 -0.18 118.70 120.83 2opk s GLU 33 Ca 0.09 -0.78 -0.12 0.00 -0.15 0.00 0.00 54.97 54.01 2opk s GLU 33 Cb -0.12 0.23 -0.05 0.00 -0.44 0.00 0.00 34.13 33.75 2opk s GLU 33 CO 0.01 -0.14 0.29 0.50 0.95 0.00 0.00 175.26 176.87 2opk s ARG 34 N -2.67 3.77 -0.08 -4.83 3.52 0.11 -1.25 118.95 117.51 2opk s ARG 34 Ca -0.04 0.17 0.05 0.00 -0.13 0.00 0.00 55.73 55.77 2opk s ARG 34 Cb -0.01 -3.23 -0.01 0.00 -1.56 0.00 0.00 34.95 30.14 2opk s ARG 34 CO -0.05 0.68 -0.23 0.42 -0.81 0.00 0.00 175.30 175.31 2opk s ILE 35 N -0.90 2.17 -0.23 4.11 1.01 -0.64 -1.07 121.20 125.65 2opk s ILE 35 Ca 0.20 -1.01 -0.03 0.00 0.00 0.00 0.00 60.65 59.81 2opk s ILE 35 Cb -0.14 -1.81 0.01 0.00 0.01 0.00 0.00 42.46 40.52 2opk s ILE 35 CO 0.09 0.56 -0.06 -0.63 0.00 0.00 0.00 174.94 174.91 2opk s ILE 36 N 0.03 3.14 0.13 2.92 -1.09 -0.22 -0.73 121.20 125.37 2opk s ILE 36 Ca -0.09 -0.70 0.04 0.00 -2.23 0.00 0.00 60.65 57.68 2opk s ILE 36 Cb -0.15 -2.48 -0.04 0.00 -1.58 0.00 0.00 42.46 38.21 2opk s ILE 36 CO 0.06 0.35 0.12 -0.44 -1.23 0.00 0.00 174.94 173.80 2opk s SER 37 N 1.42 5.54 -0.38 3.58 0.01 0.83 -2.28 113.70 122.42 2opk s SER 37 Ca 0.04 -0.08 0.12 0.00 1.31 0.00 0.00 55.95 57.35 2opk s SER 37 Cb -0.15 -1.47 0.37 0.00 0.21 0.00 0.00 66.02 64.98 2opk s SER 37 CO -0.04 0.11 0.78 0.59 0.41 0.00 0.00 173.24 175.09 2opk n ASN 38 N -0.04 1.22 0.00 2.44 3.02 -1.26 -0.79 115.26 119.84 2opk n ASN 38 Ca -0.08 -3.02 0.00 0.00 -0.03 0.00 0.00 54.58 51.45 2opk n ASN 38 Cb 0.53 -0.60 0.00 0.00 -0.61 0.00 0.00 39.78 39.10 2opk n ASN 38 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2opk n GLY 39 N 0.18 0.75 3.86 7.41 0.00 -1.15 -4.91 105.19 111.34 2opk n GLY 39 Ca 0.23 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.94 2opk n GLY 39 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2opk s GLN 40 N -0.55 3.75 0.11 1.61 1.11 -1.26 -4.49 119.66 119.94 2opk s GLN 40 Ca 0.00 0.78 0.01 0.00 0.01 0.00 0.00 55.36 56.16 2opk s GLN 40 Cb 0.00 -2.14 -0.04 0.00 -1.01 0.00 0.00 33.01 29.82 2opk s GLN 40 CO 0.00 -0.40 -0.03 0.00 0.01 0.00 0.00 175.29 174.88 2opk s ALA 41 N -2.88 0.92 0.30 6.09 0.00 -1.26 -3.43 121.76 121.49 2opk s ALA 41 Ca 0.56 -1.38 -0.30 0.00 0.00 0.00 0.00 51.96 50.84 2opk s ALA 41 Cb -0.10 0.36 -0.11 0.00 0.00 0.00 0.00 23.12 23.27 2opk s ALA 41 CO 0.43 -0.32 1.49 -1.12 0.00 0.00 0.00 175.76 176.24 2opk s SER 42 N -3.04 6.51 0.79 0.00 0.01 0.21 -4.97 113.70 113.22 2opk s SER 42 Ca 0.15 2.84 -0.12 0.00 1.31 0.00 0.00 55.95 60.13 2opk s SER 42 Cb 0.06 -2.64 0.07 0.00 0.21 0.00 0.00 66.02 63.73 2opk s SER 42 CO -0.03 -0.79 1.13 -2.16 0.41 0.00 0.00 173.24 171.80 2opk s PRO 43 N -0.87 1.92 0.11 12.44 0.04 -1.26 -4.88 135.00 142.49 2opk s PRO 43 Ca 0.58 1.44 -0.36 0.00 0.04 0.00 0.00 61.00 62.71 2opk s PRO 43 Cb -0.45 -1.84 -0.16 0.00 0.04 0.00 0.00 34.50 32.10 2opk s PRO 43 CO 0.49 -1.94 1.41 -2.30 0.04 0.00 0.00 177.00 174.70 2opk n PRO 44 N -3.43 1.45 -0.89 0.56 -0.02 -1.26 -1.67 135.00 129.73 2opk n PRO 44 Ca 0.11 0.52 0.00 0.00 -2.02 0.00 0.00 63.50 62.11 2opk n PRO 44 Cb 0.52 -2.20 0.00 0.00 -0.02 0.00 0.00 33.50 31.80 2opk n PRO 44 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2opk n GLY 45 N 2.78 1.10 3.74 -1.23 0.00 -1.26 -5.02 105.19 105.30 2opk n GLY 45 Ca 0.18 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.79 2opk n GLY 45 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 2opk s PHE 46 N -3.77 3.76 -0.03 1.61 5.36 -0.67 -5.06 117.98 119.19 2opk s PHE 46 Ca 0.00 1.61 0.02 0.00 -0.96 0.00 0.00 56.93 57.60 2opk s PHE 46 Cb 0.00 -2.92 0.01 0.00 -0.34 0.00 0.00 43.02 39.76 2opk s PHE 46 CO 0.00 0.23 -0.06 -1.58 -1.46 0.00 0.00 175.22 172.35 2opk s TRP 47 N 0.02 0.76 0.42 10.12 0.52 -1.26 -4.72 118.94 124.79 2opk s TRP 47 Ca 0.42 -0.19 -0.23 0.00 0.02 0.00 0.00 56.10 56.13 2opk s TRP 47 Cb -0.22 -0.58 -0.09 0.00 -1.15 0.00 0.00 33.47 31.43 2opk s TRP 47 CO 0.26 -0.11 1.02 0.71 0.02 0.00 0.00 176.95 178.84 2opk s TYR 48 N 0.39 3.25 -0.28 -1.98 2.02 0.42 -4.88 117.35 116.29 2opk s TYR 48 Ca -0.05 1.64 0.01 0.00 -0.37 0.00 0.00 57.07 58.29 2opk s TYR 48 Cb -0.09 -3.04 0.16 0.00 -0.40 0.00 0.00 41.96 38.59 2opk s TYR 48 CO 0.00 -0.50 0.45 0.34 -1.57 0.00 0.00 175.55 174.28 2opk s ASP 49 N -1.79 -0.21 0.02 2.29 -1.08 -1.26 -2.60 116.67 112.04 2opk s ASP 49 Ca 0.60 0.09 0.06 0.00 -0.52 0.00 0.00 52.55 52.79 2opk s ASP 49 Cb -0.18 1.40 -0.03 0.00 -1.46 0.00 0.00 42.92 42.65 2opk s ASP 49 CO 0.23 -0.31 -0.18 -0.55 0.52 0.00 0.00 175.17 174.88 2opk s SER 50 N 2.63 3.81 0.00 -0.34 0.15 -1.26 -4.89 113.70 113.80 2opk s SER 50 Ca 0.13 -0.38 0.21 0.00 0.70 0.00 0.00 55.95 56.61 2opk s SER 50 Cb -0.13 -0.65 1.04 0.00 -1.71 0.00 0.00 66.02 64.57 2opk s SER 50 CO -0.23 0.28 1.66 -0.81 1.20 0.00 0.00 173.24 175.33 2opk n PRO 51 N 1.75 0.28 -4.05 5.44 -0.04 -1.26 0.51 135.00 137.64 2opk n PRO 51 Ca -0.16 0.09 -0.28 0.00 -0.04 0.00 0.00 63.50 63.11 2opk n PRO 51 Cb 0.52 -1.50 -0.06 0.00 -0.04 0.00 0.00 33.50 32.43 2opk n PRO 51 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 2opk s GLN 52 N -2.59 2.96 0.54 0.54 -0.21 -1.26 -4.39 119.66 115.26 2opk s GLN 52 Ca 0.19 -0.76 -0.18 0.00 0.02 0.00 0.00 55.36 54.63 2opk s GLN 52 Cb 0.14 -2.72 -0.06 0.00 1.00 0.00 0.00 33.01 31.37 2opk s GLN 52 CO 0.32 0.52 1.07 -0.51 -2.12 0.00 0.00 175.29 174.57 2opk s ASP 53 N -2.82 5.96 -0.03 5.90 1.11 0.54 -3.55 116.67 123.78 2opk s ASP 53 Ca 0.31 1.95 0.04 0.00 0.18 0.00 0.00 52.55 55.02 2opk s ASP 53 Cb -0.11 -2.56 -0.00 0.00 1.07 0.00 0.00 42.92 41.32 2opk s ASP 53 CO 0.23 -1.05 -0.14 -0.70 1.18 0.00 0.00 175.17 174.70 2opk s GLU 54 N -3.57 1.33 -0.16 8.23 2.12 -0.16 -1.87 118.70 124.63 2opk s GLU 54 Ca 0.67 -0.49 0.02 0.00 0.36 0.00 0.00 54.97 55.53 2opk s GLU 54 Cb -0.18 -1.22 0.01 0.00 0.26 0.00 0.00 34.13 33.01 2opk s GLU 54 CO 0.28 0.23 -0.21 -0.46 -0.54 0.00 0.00 175.26 174.56 2opk s TRP 55 N -0.04 2.72 0.32 5.30 -0.00 0.45 0.45 118.94 128.14 2opk s TRP 55 Ca -0.00 -1.46 0.06 0.00 -0.00 0.00 0.00 56.10 54.69 2opk s TRP 55 Cb -0.09 -1.86 -0.03 0.00 -0.00 0.00 0.00 33.47 31.49 2opk s TRP 55 CO 0.01 -0.69 0.25 0.54 -0.00 0.00 0.00 176.95 177.05 2opk s VAL 56 N 1.00 0.06 -0.14 5.86 0.11 -0.30 -0.01 120.40 126.98 2opk s VAL 56 Ca -0.02 -2.00 0.01 0.00 -2.93 0.00 0.00 61.98 57.04 2opk s VAL 56 Cb -0.15 -2.48 0.02 0.00 -1.53 0.00 0.00 36.38 32.24 2opk s VAL 56 CO -0.06 0.00 -0.16 -0.69 -3.33 0.00 0.00 175.10 170.86 2opk s VAL 58 N -3.50 1.64 -0.15 2.04 1.01 -0.62 -0.89 120.40 119.92 2opk s VAL 58 Ca 0.39 -0.69 0.05 0.00 0.00 0.00 0.00 61.98 61.73 2opk s VAL 58 Cb 0.03 -1.52 -0.23 0.00 0.00 0.00 0.00 36.38 34.66 2opk s VAL 58 CO 0.25 0.47 0.24 0.52 0.00 0.00 0.00 175.10 176.58 2opk n VAL 59 N 4.56 1.59 -3.76 2.92 0.31 0.22 -1.00 118.33 123.17 2opk n VAL 59 Ca -0.18 -0.71 -0.13 0.00 -0.01 0.00 0.00 64.34 63.31 2opk n VAL 59 Cb 0.50 -1.23 -0.08 0.00 -0.91 0.00 0.00 33.84 32.12 2opk n VAL 59 CO 0.00 0.00 0.00 -0.55 -1.32 0.00 0.00 176.83 174.96 2opk s SER 60 N -6.37 -0.17 0.00 4.52 0.15 -1.06 -4.64 113.70 106.13 2opk s SER 60 Ca -0.18 -0.03 0.00 0.00 0.70 0.00 0.00 55.95 56.43 2opk s SER 60 Cb 0.07 0.33 0.00 0.00 -1.71 0.00 0.00 66.02 64.72 2opk s SER 60 CO 0.76 -0.52 0.00 0.61 1.20 0.00 0.00 173.24 175.28 2opk n GLY 61 N 0.96 0.05 3.47 9.45 0.00 -1.25 -1.15 105.19 116.72 2opk n GLY 61 Ca -0.20 -1.27 -0.12 0.00 0.00 0.00 0.00 46.02 44.43 2opk n GLY 61 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2opk s SER 62 N -4.00 -0.50 0.23 1.61 1.04 -1.26 -4.02 113.70 106.80 2opk s SER 62 Ca 0.00 0.13 -0.21 0.00 0.48 0.00 0.00 55.95 56.34 2opk s SER 62 Cb 0.00 0.50 0.04 0.00 0.10 0.00 0.00 66.02 66.66 2opk s SER 62 CO 0.00 -0.76 0.65 0.00 0.98 0.00 0.00 173.24 174.11 2opk s ALA 63 N -3.00 -1.32 -0.10 5.32 0.00 -1.26 -0.69 121.76 120.71 2opk s ALA 63 Ca 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 51.96 51.99 2opk s ALA 63 Cb -0.01 0.87 -0.00 0.00 0.00 0.00 0.00 23.12 23.98 2opk s ALA 63 CO -0.07 -0.92 -0.24 0.20 0.00 0.00 0.00 175.76 174.73 2opk s GLY 64 N -2.85 1.33 -0.04 0.00 0.00 0.10 -4.33 107.32 101.53 2opk s GLY 64 Ca 0.07 -0.97 0.05 0.00 0.00 0.00 0.00 44.72 43.87 2opk s GLY 64 CO -0.01 -0.34 -0.19 -0.42 0.00 0.00 0.00 173.10 172.14 2opk s ILE 65 N 0.32 2.68 -0.19 0.90 1.01 -0.61 -0.59 121.20 124.72 2opk s ILE 65 Ca -0.18 -0.87 0.01 0.00 0.00 0.00 0.00 60.65 59.61 2opk s ILE 65 Cb -0.18 -2.01 0.04 0.00 0.01 0.00 0.00 42.46 40.32 2opk s ILE 65 CO 0.09 0.59 -0.13 -0.70 0.00 0.00 0.00 174.94 174.79 2opk s GLU 66 N -0.68 2.24 0.19 2.79 2.12 -0.57 0.55 118.70 125.35 2opk s GLU 66 Ca 0.11 -0.80 -0.14 0.00 0.36 0.00 0.00 54.97 54.50 2opk s GLU 66 Cb -0.10 -2.38 -0.07 0.00 0.26 0.00 0.00 34.13 31.83 2opk s GLU 66 CO -0.00 -0.36 0.59 0.00 -0.54 0.00 0.00 175.26 174.95 2opk n GLU 68 N 0.43 2.41 0.00 0.00 2.13 0.30 -0.84 120.64 125.07 2opk n GLU 68 Ca -0.03 0.87 0.00 0.00 0.66 0.00 0.00 57.16 58.67 2opk n GLU 68 Cb 0.52 -2.68 0.00 0.00 0.27 0.00 0.00 31.44 29.55 2opk n GLU 68 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2opk n GLY 69 N 3.67 2.74 3.74 8.31 0.00 -1.26 -4.96 105.19 117.43 2opk n GLY 69 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.78 2opk n GLY 69 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2opk n ASP 70 N 0.00 3.13 0.12 1.61 8.00 -0.02 -4.92 116.55 124.47 2opk n ASP 70 Ca 0.00 1.15 0.12 0.00 0.71 0.00 0.00 54.79 56.77 2opk n ASP 70 Cb 0.00 -1.56 0.09 0.00 -0.02 0.00 0.00 41.12 39.63 2opk n ASP 70 CO 0.00 0.00 0.00 0.71 -0.39 0.00 0.00 177.20 177.52 2opk h THR 71 N 2.42 0.00 -3.32 -3.53 1.35 -1.97 -3.47 112.91 104.38 2opk h THR 71 Ca -0.49 -0.87 -0.06 0.00 -0.55 0.00 0.00 66.41 64.44 2opk h THR 71 Cb 1.27 1.52 -0.14 0.00 -1.73 0.00 0.00 68.15 69.07 2opk h THR 71 CO 0.62 0.00 -0.10 0.00 -0.25 0.00 0.00 175.52 175.78 2opk s ALA 72 N -3.27 -0.90 0.43 6.62 0.00 -1.26 -5.15 121.76 118.23 2opk s ALA 72 Ca 0.03 0.01 -0.25 0.00 0.00 0.00 0.00 51.96 51.75 2opk s ALA 72 Cb 0.09 0.59 -0.08 0.00 0.00 0.00 0.00 23.12 23.72 2opk s ALA 72 CO 0.74 -0.58 1.33 -2.14 0.00 0.00 0.00 175.76 175.11 2opk s PRO 73 N -3.45 3.81 -0.36 0.00 0.02 -1.26 -4.84 135.00 128.92 2opk s PRO 73 Ca 0.01 2.21 -0.29 0.00 0.02 0.00 0.00 61.00 62.95 2opk s PRO 73 Cb 0.01 -2.67 0.02 0.00 0.02 0.00 0.00 34.50 31.89 2opk s PRO 73 CO -0.09 -0.64 1.07 1.03 -0.33 0.00 0.00 177.00 178.04 2opk s ARG 74 N -2.38 3.96 1.01 5.54 0.52 0.19 -4.82 118.95 122.97 2opk s ARG 74 Ca 0.60 0.90 -0.16 0.00 -0.52 0.00 0.00 55.73 56.55 2opk s ARG 74 Cb -0.39 -3.78 0.20 0.00 0.52 0.00 0.00 34.95 31.50 2opk s ARG 74 CO 0.50 -1.02 1.21 0.08 0.02 0.00 0.00 175.30 176.09 2opk s VAL 75 N 3.82 1.89 0.00 3.52 1.01 -1.26 -1.57 120.40 127.81 2opk s VAL 75 Ca 0.45 0.00 0.00 0.00 0.00 0.00 0.00 61.98 62.43 2opk s VAL 75 Cb -0.11 -2.80 0.00 0.00 0.00 0.00 0.00 36.38 33.47 2opk s VAL 75 CO 0.20 0.00 0.00 0.54 0.00 0.00 0.00 175.10 175.84 2opk n ARG 77 N -4.02 -1.50 -1.63 2.72 1.74 -1.26 -4.99 116.66 107.72 2opk n ARG 77 Ca 0.12 0.00 -0.50 0.00 -0.77 0.00 0.00 57.85 56.71 2opk n ARG 77 Cb 0.59 0.00 -0.05 0.00 -1.02 0.00 0.00 32.46 31.98 2opk n ARG 77 CO 0.00 0.00 0.00 -2.30 -1.52 0.00 0.00 177.63 173.81 2opk n PRO 78 N -0.16 1.59 0.00 5.56 -0.02 -1.26 -1.07 135.00 139.64 2opk n PRO 78 Ca 0.00 0.57 0.00 0.00 -2.02 0.00 0.00 63.50 62.05 2opk n PRO 78 Cb 0.00 -2.27 0.00 0.00 -0.02 0.00 0.00 33.50 31.21 2opk n PRO 78 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2opk n GLY 79 N 2.97 3.39 3.72 -1.23 0.00 -0.17 -5.01 105.19 108.87 2opk n GLY 79 Ca 0.18 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.78 2opk n GLY 79 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2opk s ASP 80 N -0.77 6.97 0.21 1.61 1.01 -0.24 -4.87 116.67 120.60 2opk s ASP 80 Ca 0.00 2.22 0.06 0.00 0.71 0.00 0.00 52.55 55.54 2opk s ASP 80 Cb 0.00 -2.59 -0.05 0.00 1.01 0.00 0.00 42.92 41.29 2opk s ASP 80 CO 0.00 -0.51 -0.08 -1.66 0.21 0.00 0.00 175.17 173.13 2opk s TRP 81 N 0.66 1.60 -0.15 4.23 1.48 -1.26 -1.60 118.94 123.89 2opk s TRP 81 Ca 0.59 -0.74 -0.09 0.00 -1.06 0.00 0.00 56.10 54.79 2opk s TRP 81 Cb -0.34 -0.84 0.05 0.00 -1.16 0.00 0.00 33.47 31.18 2opk s TRP 81 CO 0.33 0.16 0.38 -1.17 -4.06 0.00 0.00 176.95 172.59 2opk s LEU 82 N -3.30 0.12 -0.26 -4.66 2.96 -0.07 -4.99 118.68 108.48 2opk s LEU 82 Ca 0.24 0.81 -0.09 0.00 -0.22 0.00 0.00 54.13 54.86 2opk s LEU 82 Cb 0.03 1.24 -0.04 0.00 0.50 0.00 0.00 46.19 47.92 2opk s LEU 82 CO 0.07 -0.18 0.13 -2.28 -1.32 0.00 0.00 176.35 172.77 2opk s HIS 83 N 1.12 3.17 -0.40 5.38 5.65 -1.26 -1.15 115.29 127.79 2opk s HIS 83 Ca -0.07 -0.11 -0.07 0.00 0.25 0.00 0.00 55.06 55.05 2opk s HIS 83 Cb -0.07 -2.30 0.08 0.00 -1.18 0.00 0.00 32.58 29.11 2opk s HIS 83 CO -0.09 -0.22 0.22 0.08 -0.65 0.00 0.00 174.74 174.07 2opk s VAL 84 N 1.61 3.89 0.66 0.89 1.01 0.17 -4.99 120.40 123.64 2opk s VAL 84 Ca 0.07 -1.54 -0.17 0.00 0.00 0.00 0.00 61.98 60.34 2opk s VAL 84 Cb -0.15 -3.42 0.00 0.00 0.00 0.00 0.00 36.38 32.80 2opk s VAL 84 CO 0.07 -0.50 1.22 -2.84 0.00 0.00 0.00 175.10 173.05 2opk s PRO 85 N 1.35 2.55 0.11 2.72 0.02 -1.26 -0.99 135.00 139.49 2opk s PRO 85 Ca 0.03 1.82 -0.35 0.00 0.02 0.00 0.00 61.00 62.52 2opk s PRO 85 Cb -0.23 -1.88 -0.17 0.00 0.02 0.00 0.00 34.50 32.24 2opk s PRO 85 CO 0.00 -1.54 1.08 0.00 -0.33 0.00 0.00 177.00 176.22 2opk n ALA 86 N -2.15 -1.96 -0.86 -1.55 0.00 -1.23 -1.41 120.51 111.35 2opk n ALA 86 Ca 0.14 0.51 0.00 0.00 0.00 0.00 0.00 53.44 54.09 2opk n ALA 86 Cb 0.50 -1.90 0.00 0.00 0.00 0.00 0.00 19.45 18.05 2opk n ALA 86 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 2opk n HIS 87 N 1.48 0.00 -2.62 0.00 8.25 0.18 -4.97 115.22 117.55 2opk n HIS 87 Ca 0.17 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.21 2opk n HIS 87 Cb 0.19 -0.73 -0.02 0.00 1.12 0.00 0.00 29.99 30.54 2opk n HIS 87 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2opk s ARG 89 N 3.78 4.65 0.22 0.00 0.52 -1.26 -4.71 118.95 122.15 2opk s ARG 89 Ca 0.47 1.69 -0.16 0.00 -0.52 0.00 0.00 55.73 57.20 2opk s ARG 89 Cb -0.12 -3.26 0.02 0.00 0.52 0.00 0.00 34.95 32.10 2opk s ARG 89 CO 0.18 0.18 0.53 -3.38 0.02 0.00 0.00 175.30 172.83 2opk s HIS 90 N -0.59 0.03 0.15 -0.53 -3.43 -1.07 -0.54 115.29 109.31 2opk s HIS 90 Ca 0.47 -0.40 -0.13 0.00 -0.80 0.00 0.00 55.06 54.20 2opk s HIS 90 Cb -0.29 0.37 0.01 0.00 -1.43 0.00 0.00 32.58 31.24 2opk s HIS 90 CO 0.36 -0.99 0.36 -0.98 -2.00 0.00 0.00 174.74 171.49 2opk s ARG 91 N -3.93 1.15 -0.41 -0.38 1.70 -0.14 -0.44 118.95 116.50 2opk s ARG 91 Ca 0.14 -0.96 -0.16 0.00 -0.47 0.00 0.00 55.73 54.27 2opk s ARG 91 Cb -0.02 0.43 0.02 0.00 -0.57 0.00 0.00 34.95 34.81 2opk s ARG 91 CO 0.02 -0.44 0.39 0.08 -1.08 0.00 0.00 175.30 174.28 2opk s VAL 92 N -3.89 5.14 0.17 4.99 1.01 -1.26 -1.50 120.40 125.06 2opk s VAL 92 Ca 0.10 -0.42 -0.01 0.00 0.00 0.00 0.00 61.98 61.65 2opk s VAL 92 Cb 0.02 -3.99 -0.12 0.00 0.00 0.00 0.00 36.38 32.29 2opk s VAL 92 CO -0.05 -0.37 1.42 0.00 0.00 0.00 0.00 175.10 176.10 2opk h ALA 93 N 8.69 0.57 -2.28 5.51 0.00 -1.20 0.63 119.26 131.18 2opk h ALA 93 Ca -0.27 -0.63 0.07 0.00 0.00 0.00 0.00 54.91 54.08 2opk h ALA 93 Cb 1.12 -0.06 -0.16 0.00 0.00 0.00 0.00 17.79 18.69 2opk h ALA 93 CO 0.77 0.79 0.43 1.67 0.00 0.00 0.00 179.25 182.91 2opk s TRP 94 N -3.52 -0.41 0.12 0.00 1.48 -1.19 -4.78 118.94 110.64 2opk s TRP 94 Ca -0.05 0.37 0.06 0.00 -1.06 0.00 0.00 56.10 55.42 2opk s TRP 94 Cb 0.10 0.52 -0.04 0.00 -1.16 0.00 0.00 33.47 32.89 2opk s TRP 94 CO 0.84 -0.57 -0.14 0.95 -4.06 0.00 0.00 176.95 173.97 2opk s THR 95 N -2.77 1.30 -0.10 0.66 -4.23 -1.22 -0.72 115.64 108.55 2opk s THR 95 Ca 0.02 -1.73 -0.40 0.00 -1.18 0.00 0.00 61.69 58.40 2opk s THR 95 Cb -0.01 -1.53 -0.18 0.00 1.34 0.00 0.00 72.50 72.12 2opk s THR 95 CO -0.07 -0.44 1.37 -0.67 -0.54 0.00 0.00 174.62 174.28 2opk n ASP 96 N 0.51 1.20 -0.19 3.99 -0.08 0.13 -4.37 116.55 117.73 2opk n ASP 96 Ca -0.15 1.13 0.13 0.00 -1.51 0.00 0.00 54.79 54.40 2opk n ASP 96 Cb 0.57 -1.05 0.46 0.00 2.34 0.00 0.00 41.12 43.44 2opk n ASP 96 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 2opk n GLY 97 N 2.73 -0.76 0.00 0.27 0.00 -1.26 -2.92 105.19 103.26 2opk n GLY 97 Ca 0.22 -0.35 0.07 0.00 0.00 0.00 0.00 46.02 45.96 2opk n GLY 97 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2opk n GLY 98 N 1.32 -0.46 3.67 -0.02 0.00 -1.26 -4.94 105.19 103.51 2opk n GLY 98 Ca 0.13 -0.35 -0.09 0.00 0.00 0.00 0.00 46.02 45.71 2opk n GLY 98 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2opk s GLU 99 N -2.63 1.57 0.49 1.61 -1.05 -1.26 -5.15 118.70 112.29 2opk s GLU 99 Ca -0.00 -0.85 -0.22 0.00 -0.15 0.00 0.00 54.97 53.75 2opk s GLU 99 Cb 0.09 0.58 -0.06 0.00 -0.44 0.00 0.00 34.13 34.30 2opk s GLU 99 CO 0.56 -0.70 1.21 -2.14 0.95 0.00 0.00 175.26 175.14 2opk s PRO 100 N -3.87 3.53 -0.27 -4.83 0.02 -1.26 -4.66 135.00 123.65 2opk s PRO 100 Ca 0.09 1.87 -0.08 0.00 0.02 0.00 0.00 61.00 62.90 2opk s PRO 100 Cb -0.04 -2.31 -0.02 0.00 0.02 0.00 0.00 34.50 32.15 2opk s PRO 100 CO 0.00 -0.76 0.10 0.99 -0.33 0.00 0.00 177.00 176.99 2opk s THR 101 N -1.51 4.39 -0.24 0.99 2.01 0.03 -3.80 115.64 117.51 2opk s THR 101 Ca 0.67 -0.27 -0.08 0.00 0.31 0.00 0.00 61.69 62.32 2opk s THR 101 Cb -0.31 -3.12 -0.03 0.00 0.01 0.00 0.00 72.50 69.04 2opk s THR 101 CO 0.37 0.24 0.09 -0.69 -0.69 0.00 0.00 174.62 173.94 2opk s VAL 102 N 1.61 4.53 0.18 3.82 1.01 -0.30 -0.12 120.40 131.13 2opk s VAL 102 Ca 0.06 -0.10 0.10 0.00 0.00 0.00 0.00 61.98 62.03 2opk s VAL 102 Cb -0.16 -3.11 -0.04 0.00 0.00 0.00 0.00 36.38 33.06 2opk s VAL 102 CO 0.04 0.34 -0.16 0.26 0.00 0.00 0.00 175.10 175.59 2opk s TRP 103 N 1.47 2.49 -0.16 5.22 0.52 0.09 -0.61 118.94 127.96 2opk s TRP 103 Ca 0.06 -0.28 0.01 0.00 0.02 0.00 0.00 56.10 55.91 2opk s TRP 103 Cb -0.15 -1.24 0.02 0.00 -1.15 0.00 0.00 33.47 30.95 2opk s TRP 103 CO 0.05 0.50 -0.20 -1.17 0.02 0.00 0.00 176.95 176.15 2opk s LEU 104 N -2.70 2.04 0.02 2.99 2.96 -1.26 -1.62 118.68 121.10 2opk s LEU 104 Ca 0.23 -0.60 0.08 0.00 -0.22 0.00 0.00 54.13 53.62 2opk s LEU 104 Cb -0.09 -1.40 -0.02 0.00 0.50 0.00 0.00 46.19 45.18 2opk s LEU 104 CO 0.13 0.02 -0.24 0.00 -1.32 0.00 0.00 176.35 174.94 2opk s ALA 105 N 1.14 2.02 -0.09 5.97 0.00 -0.38 -4.38 121.76 126.04 2opk s ALA 105 Ca 0.00 -1.12 0.02 0.00 0.00 0.00 0.00 51.96 50.87 2opk s ALA 105 Cb -0.14 -0.46 0.01 0.00 0.00 0.00 0.00 23.12 22.54 2opk s ALA 105 CO -0.08 0.48 -0.15 0.08 0.00 0.00 0.00 175.76 176.08 2opk s VAL 106 N -0.70 1.47 -0.14 0.00 1.01 0.98 -0.61 120.40 122.41 2opk s VAL 106 Ca 0.10 -0.64 -0.00 0.00 0.00 0.00 0.00 61.98 61.43 2opk s VAL 106 Cb -0.09 -1.33 -0.01 0.00 0.00 0.00 0.00 36.38 34.94 2opk s VAL 106 CO 0.01 0.43 -0.12 -1.00 0.00 0.00 0.00 175.10 174.42 2opk s HIS 107 N 0.81 2.83 0.28 5.22 3.76 0.16 -0.41 115.29 127.95 2opk s HIS 107 Ca -0.10 -0.66 -0.09 0.00 -0.15 0.00 0.00 55.06 54.05 2opk s HIS 107 Cb -0.16 -1.86 -0.00 0.00 1.11 0.00 0.00 32.58 31.67 2opk s HIS 107 CO 0.01 -0.23 0.48 0.00 -0.85 0.00 0.00 174.74 174.15 2opk s ASP 109 N -3.10 5.06 0.00 0.00 1.01 -1.22 -0.34 116.67 118.08 2opk s ASP 109 Ca 0.25 2.46 0.30 0.00 0.71 0.00 0.00 52.55 56.27 2opk s ASP 109 Cb -0.00 -2.60 1.80 0.00 1.01 0.00 0.00 42.92 43.12 2opk s ASP 109 CO 0.13 -1.69 2.13 0.00 0.21 0.00 0.00 175.17 175.95