#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1b4r s THR 9 N 0.00 3.80 -0.55 0.00 -1.32 0.13 -4.65 115.64 113.05 1b4r s THR 9 Ca 0.00 1.08 -0.24 0.00 -1.21 0.00 0.00 61.69 61.32 1b4r s THR 9 Cb 0.00 -3.44 0.04 0.00 -1.51 0.00 0.00 72.50 67.59 1b4r s THR 9 CO 0.00 -0.28 0.91 -0.76 -2.21 0.00 0.00 174.62 172.28 1b4r s LEU 10 N -3.63 4.20 -0.50 9.08 1.02 -1.26 -1.73 118.68 125.85 1b4r s LEU 10 Ca 0.67 -0.42 0.03 0.00 0.02 0.00 0.00 54.13 54.43 1b4r s LEU 10 Cb -0.16 -2.78 0.13 0.00 0.02 0.00 0.00 46.19 43.40 1b4r s LEU 10 CO 0.22 -1.20 0.24 -0.69 0.02 0.00 0.00 176.35 174.95 1b4r s VAL 11 N 3.82 2.64 -0.81 -1.59 1.01 0.04 -5.01 120.40 120.49 1b4r s VAL 11 Ca 0.29 -3.15 0.00 0.00 0.00 0.00 0.00 61.98 59.12 1b4r s VAL 11 Cb -0.13 -2.84 0.20 0.00 0.00 0.00 0.00 36.38 33.61 1b4r s VAL 11 CO 0.18 -0.78 0.66 -0.83 0.00 0.00 0.00 175.10 174.34 1b4r s GLY 12 N -0.03 2.99 0.48 4.51 0.00 -1.26 0.56 107.32 114.57 1b4r s GLY 12 Ca 0.16 -3.80 -0.21 0.00 0.00 0.00 0.00 44.72 40.88 1b4r s GLY 12 CO -0.01 1.15 1.07 2.56 0.00 0.00 0.00 173.10 177.87 1b4r s PRO 13 N -1.28 3.75 0.00 2.90 0.04 -0.40 -4.72 135.00 135.29 1b4r s PRO 13 Ca 0.26 1.48 0.00 0.00 0.04 0.00 0.00 61.00 62.78 1b4r s PRO 13 Cb -0.08 -2.17 0.00 0.00 0.04 0.00 0.00 34.50 32.29 1b4r s PRO 13 CO -0.13 -0.49 0.00 1.58 0.04 0.00 0.00 177.00 178.00 1b4r n HIS 14 N -0.86 0.00 0.00 0.56 -0.00 -1.26 -1.47 115.22 112.20 1b4r n HIS 14 Ca 0.09 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.27 1b4r n HIS 14 Cb 0.51 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.38 1b4r n HIS 14 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1b4r n GLY 15 N 0.00 0.69 3.80 1.57 0.00 -1.26 -4.96 105.19 105.02 1b4r n GLY 15 Ca 0.00 -1.68 -0.35 0.00 0.00 0.00 0.00 46.02 43.99 1b4r n GLY 15 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1b4r s PRO 16 N 0.00 4.19 -0.36 1.61 0.04 -1.26 -5.03 135.00 134.19 1b4r s PRO 16 Ca 0.00 1.34 -0.09 0.00 0.04 0.00 0.00 61.00 62.28 1b4r s PRO 16 Cb 0.00 -2.40 0.03 0.00 0.04 0.00 0.00 34.50 32.18 1b4r s PRO 16 CO 0.00 -0.09 0.17 -1.17 0.04 0.00 0.00 177.00 175.95 1b4r s LEU 17 N -2.86 4.60 0.26 -3.56 1.98 -1.26 -5.06 118.68 112.79 1b4r s LEU 17 Ca 0.59 -1.07 -0.06 0.00 -2.89 0.00 0.00 54.13 50.71 1b4r s LEU 17 Cb -0.16 -1.97 -0.06 0.00 0.66 0.00 0.00 46.19 44.66 1b4r s LEU 17 CO 0.21 -0.37 0.53 0.00 -1.89 0.00 0.00 176.35 174.83 1b4r s ALA 18 N 1.50 3.63 -0.20 5.97 0.00 -1.26 -1.06 121.76 130.34 1b4r s ALA 18 Ca 0.01 -0.51 -0.29 0.00 0.00 0.00 0.00 51.96 51.17 1b4r s ALA 18 Cb -0.19 -2.31 -0.06 0.00 0.00 0.00 0.00 23.12 20.56 1b4r s ALA 18 CO 0.05 0.33 2.20 0.45 0.00 0.00 0.00 175.76 178.79 1b4r n SER 19 N -0.69 3.27 0.00 0.00 2.88 0.38 -2.19 113.62 117.27 1b4r n SER 19 Ca -0.01 0.28 0.00 0.00 -1.33 0.00 0.00 58.87 57.81 1b4r n SER 19 Cb 0.53 -1.53 0.00 0.00 -0.75 0.00 0.00 64.21 62.46 1b4r n SER 19 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1b4r n GLY 20 N 5.70 1.46 3.22 0.46 0.00 -0.78 -4.89 105.19 110.35 1b4r n GLY 20 Ca 0.30 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.19 1b4r n GLY 20 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1b4r s GLN 21 N -0.33 0.98 -0.14 1.61 -1.52 0.31 -4.93 119.66 115.63 1b4r s GLN 21 Ca 0.00 -1.42 0.01 0.00 -1.95 0.00 0.00 55.36 52.01 1b4r s GLN 21 Cb 0.00 -0.41 -0.00 0.00 -0.22 0.00 0.00 33.01 32.37 1b4r s GLN 21 CO 0.00 0.01 -0.17 -1.17 -0.25 0.00 0.00 175.29 173.71 1b4r s LEU 22 N -3.12 2.40 0.16 2.90 2.96 -1.26 -0.94 118.68 121.78 1b4r s LEU 22 Ca 0.16 -0.48 -0.14 0.00 -0.22 0.00 0.00 54.13 53.44 1b4r s LEU 22 Cb 0.04 -1.53 -0.07 0.00 0.50 0.00 0.00 46.19 45.13 1b4r s LEU 22 CO -0.01 0.11 0.56 0.00 -1.32 0.00 0.00 176.35 175.68 1b4r s ALA 23 N 0.68 3.57 -0.20 5.97 0.00 0.50 -4.85 121.76 127.43 1b4r s ALA 23 Ca -0.08 -0.13 -0.10 0.00 0.00 0.00 0.00 51.96 51.65 1b4r s ALA 23 Cb -0.16 -2.53 -0.05 0.00 0.00 0.00 0.00 23.12 20.38 1b4r s ALA 23 CO 0.02 0.45 0.14 0.00 0.00 0.00 0.00 175.76 176.37 1b4r s ALA 24 N -1.50 3.68 0.32 0.00 0.00 -0.54 0.57 121.76 124.28 1b4r s ALA 24 Ca 0.39 -0.69 0.09 0.00 0.00 0.00 0.00 51.96 51.75 1b4r s ALA 24 Cb -0.15 -2.18 -0.05 0.00 0.00 0.00 0.00 23.12 20.74 1b4r s ALA 24 CO 0.19 0.14 0.04 -0.06 0.00 0.00 0.00 175.76 176.08 1b4r s PHE 25 N 0.39 2.63 -0.28 0.00 0.40 0.59 -1.28 117.98 120.44 1b4r s PHE 25 Ca 0.08 -0.35 -0.25 0.00 -0.60 0.00 0.00 56.93 55.81 1b4r s PHE 25 Cb -0.11 -1.43 0.11 0.00 0.51 0.00 0.00 43.02 42.10 1b4r s PHE 25 CO -0.02 0.49 0.95 -3.38 0.70 0.00 0.00 175.22 173.96 1b4r s HIS 26 N -2.43 -0.56 0.17 0.36 -3.43 0.19 -1.41 115.29 108.18 1b4r s HIS 26 Ca 0.34 1.36 0.06 0.00 -0.80 0.00 0.00 55.06 56.03 1b4r s HIS 26 Cb -0.03 0.34 -0.04 0.00 -1.43 0.00 0.00 32.58 31.42 1b4r s HIS 26 CO 0.20 -0.27 0.07 0.42 -2.00 0.00 0.00 174.74 173.16 1b4r s ILE 27 N 0.29 4.10 -0.07 -5.38 -1.09 0.30 -0.78 121.20 118.58 1b4r s ILE 27 Ca 0.02 -1.25 -0.00 0.00 -2.23 0.00 0.00 60.65 57.19 1b4r s ILE 27 Cb -0.05 -3.07 0.02 0.00 -1.58 0.00 0.00 42.46 37.78 1b4r s ILE 27 CO -0.05 -0.11 -0.03 0.00 -1.23 0.00 0.00 174.94 173.53 1b4r s ALA 28 N -1.73 0.82 0.00 9.38 0.00 -0.71 -4.78 121.76 124.74 1b4r s ALA 28 Ca 0.29 -0.19 0.00 0.00 0.00 0.00 0.00 51.96 52.06 1b4r s ALA 28 Cb -0.10 -0.66 0.00 0.00 0.00 0.00 0.00 23.12 22.36 1b4r s ALA 28 CO 0.21 -0.29 0.00 0.00 0.00 0.00 0.00 175.76 175.68 1b4r n ALA 29 N 4.71 0.00 -2.30 0.00 0.00 -1.26 0.17 120.51 121.84 1b4r n ALA 29 Ca -0.14 0.00 -0.39 0.00 0.00 0.00 0.00 53.44 52.91 1b4r n ALA 29 Cb 0.50 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.93 1b4r n ALA 29 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1b4r n PRO 30 N 0.00 2.64 -0.27 0.00 -0.04 -1.26 -4.84 135.00 131.23 1b4r n PRO 30 Ca 0.00 -2.93 -0.00 0.00 -0.04 0.00 0.00 63.50 60.53 1b4r n PRO 30 Cb 0.00 -3.52 0.03 0.00 -0.04 0.00 0.00 33.50 29.97 1b4r n PRO 30 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1b4r n LEU 31 N 9.87 -0.44 -3.46 1.53 4.77 -1.26 -1.80 117.00 126.20 1b4r n LEU 31 Ca 0.48 1.22 -0.40 0.00 -0.03 0.00 0.00 56.01 57.28 1b4r n LEU 31 Cb 0.45 -0.29 -0.02 0.00 -2.33 0.00 0.00 43.42 41.24 1b4r n LEU 31 CO 0.77 -1.11 3.07 -0.81 -1.33 0.00 0.00 177.39 177.98 1b4r n PRO 32 N -5.04 3.55 -3.23 3.23 -0.04 -1.26 -4.96 135.00 127.25 1b4r n PRO 32 Ca 0.07 -2.48 -0.34 0.00 -0.04 0.00 0.00 63.50 60.72 1b4r n PRO 32 Cb 0.29 -2.92 -0.06 0.00 -0.04 0.00 0.00 33.50 30.77 1b4r n PRO 32 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 1b4r s VAL 33 N 2.08 4.74 -0.01 0.52 1.01 -0.75 -4.86 120.40 123.13 1b4r s VAL 33 Ca 0.61 0.90 0.00 0.00 0.00 0.00 0.00 61.98 63.49 1b4r s VAL 33 Cb 0.17 -3.68 -0.00 0.00 0.00 0.00 0.00 36.38 32.86 1b4r s VAL 33 CO -0.07 -0.01 -0.00 0.35 0.00 0.00 0.00 175.10 175.37 1b4r n THR 34 N 0.10 0.03 -3.66 3.92 -2.24 -1.26 -4.42 114.28 106.75 1b4r n THR 34 Ca 0.00 -0.02 -0.15 0.00 -2.27 0.00 0.00 64.05 61.62 1b4r n THR 34 Cb 0.52 -0.72 -0.08 0.00 -2.10 0.00 0.00 70.33 67.96 1b4r n THR 34 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1b4r s ALA 35 N -2.01 -1.33 0.14 6.98 0.00 -1.26 -1.31 121.76 122.97 1b4r s ALA 35 Ca -0.01 1.24 0.06 0.00 0.00 0.00 0.00 51.96 53.25 1b4r s ALA 35 Cb 0.00 -0.49 -0.04 0.00 0.00 0.00 0.00 23.12 22.59 1b4r s ALA 35 CO 0.02 -0.28 -0.13 -0.08 0.00 0.00 0.00 175.76 175.28 1b4r s THR 36 N -0.39 1.37 -0.34 0.00 -1.32 -0.55 -1.51 115.64 112.91 1b4r s THR 36 Ca -0.05 -1.86 0.03 0.00 -1.21 0.00 0.00 61.69 58.60 1b4r s THR 36 Cb -0.03 -1.67 0.10 0.00 -1.51 0.00 0.00 72.50 69.38 1b4r s THR 36 CO 0.04 -0.50 0.04 -0.13 -2.21 0.00 0.00 174.62 171.86 1b4r s ARG 37 N -3.02 1.60 0.79 7.08 0.52 0.13 -1.18 118.95 124.88 1b4r s ARG 37 Ca 0.12 -1.82 -0.04 0.00 -0.52 0.00 0.00 55.73 53.47 1b4r s ARG 37 Cb -0.03 -3.20 0.15 0.00 0.52 0.00 0.00 34.95 32.39 1b4r s ARG 37 CO 0.03 -0.91 1.09 -1.58 0.02 0.00 0.00 175.30 173.95 1b4r s TRP 38 N 0.94 1.42 -0.28 -0.53 0.52 0.38 0.28 118.94 121.67 1b4r s TRP 38 Ca 0.09 -0.19 0.01 0.00 0.02 0.00 0.00 56.10 56.02 1b4r s TRP 38 Cb -0.19 -3.27 0.15 0.00 -1.15 0.00 0.00 33.47 29.01 1b4r s TRP 38 CO -0.07 -2.01 0.37 -0.51 0.02 0.00 0.00 176.95 174.74 1b4r s ASP 39 N -4.81 0.75 -0.09 2.95 1.01 0.13 0.56 116.67 117.18 1b4r s ASP 39 Ca 0.69 -0.40 -0.00 0.00 0.71 0.00 0.00 52.55 53.54 1b4r s ASP 39 Cb -0.04 0.92 -0.00 0.00 1.01 0.00 0.00 42.92 44.81 1b4r s ASP 39 CO 0.47 -0.36 0.02 -0.26 0.21 0.00 0.00 175.17 175.25 1b4r h PHE 40 N 8.20 -0.01 0.00 4.23 0.04 -1.13 -2.55 116.94 125.71 1b4r h PHE 40 Ca -0.11 -0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.66 1b4r h PHE 40 Cb 1.11 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.27 1b4r h PHE 40 CO 0.25 -0.01 0.00 0.41 -0.60 0.00 0.00 178.31 178.36 1b4r n GLY 41 N 1.76 0.82 0.00 -1.45 0.00 -0.59 -4.19 105.19 101.55 1b4r n GLY 41 Ca -0.00 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 45.82 1b4r n GLY 41 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1b4r n ASP 42 N 0.37 0.00 0.17 1.61 5.68 -1.26 -4.85 116.55 118.26 1b4r n ASP 42 Ca 0.00 0.00 0.11 0.00 -0.50 0.00 0.00 54.79 54.40 1b4r n ASP 42 Cb 0.00 0.00 0.09 0.00 -1.14 0.00 0.00 41.12 40.07 1b4r n ASP 42 CO 0.00 0.00 0.00 1.23 -1.33 0.00 0.00 177.20 177.10 1b4r h GLY 43 N 0.00 0.00 -6.27 6.12 0.00 -1.96 -3.44 103.07 97.52 1b4r h GLY 43 Ca 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 47.33 46.88 1b4r h GLY 43 CO 0.00 0.00 -0.79 -0.56 0.00 0.00 0.00 176.54 175.19 1b4r s SER 44 N -5.86 1.36 0.00 0.19 0.01 -1.26 -5.09 113.70 103.04 1b4r s SER 44 Ca 0.04 -0.18 0.00 0.00 1.31 0.00 0.00 55.95 57.11 1b4r s SER 44 Cb 0.07 -0.58 0.00 0.00 0.21 0.00 0.00 66.02 65.72 1b4r s SER 44 CO 0.72 -0.06 0.00 0.00 0.41 0.00 0.00 173.24 174.32 1b4r n ALA 45 N 4.21 0.00 -1.35 1.44 0.00 -1.26 -1.54 120.51 122.01 1b4r n ALA 45 Ca -0.21 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 52.88 1b4r n ALA 45 Cb 0.51 0.00 0.09 0.00 0.00 0.00 0.00 19.45 20.05 1b4r n ALA 45 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1b4r n GLU 46 N -0.22 0.52 -3.71 0.00 4.71 -1.26 -1.00 120.64 119.67 1b4r n GLU 46 Ca 0.00 0.24 -0.18 0.00 -0.01 0.00 0.00 57.16 57.21 1b4r n GLU 46 Cb 0.00 -2.32 -0.17 0.00 -1.01 0.00 0.00 31.44 27.94 1b4r n GLU 46 CO 0.00 0.00 0.00 0.08 0.09 0.00 0.00 177.13 177.30 1b4r s VAL 47 N -1.83 -0.09 -0.51 2.62 1.01 0.19 -4.74 120.40 117.06 1b4r s VAL 47 Ca 0.75 0.34 -0.11 0.00 0.00 0.00 0.00 61.98 62.95 1b4r s VAL 47 Cb -0.34 -0.13 0.13 0.00 0.00 0.00 0.00 36.38 36.04 1b4r s VAL 47 CO 0.49 0.14 0.41 -1.81 0.00 0.00 0.00 175.10 174.33 1b4r s ASP 48 N 1.73 5.88 0.38 3.32 1.11 -1.26 -0.47 116.67 127.36 1b4r s ASP 48 Ca -0.01 -1.92 0.08 0.00 0.18 0.00 0.00 52.55 50.88 1b4r s ASP 48 Cb -0.12 -2.08 -0.04 0.00 1.07 0.00 0.00 42.92 41.75 1b4r s ASP 48 CO -0.03 -0.74 0.25 0.00 1.18 0.00 0.00 175.17 175.83 1b4r s ALA 49 N 1.36 3.74 0.10 5.23 0.00 -0.32 -4.98 121.76 126.89 1b4r s ALA 49 Ca 0.06 -1.89 0.01 0.00 0.00 0.00 0.00 51.96 50.14 1b4r s ALA 49 Cb -0.27 -0.80 -0.04 0.00 0.00 0.00 0.00 23.12 22.02 1b4r s ALA 49 CO 0.00 -0.10 0.21 0.00 0.00 0.00 0.00 175.76 175.88 1b4r s ALA 50 N -2.47 3.92 0.00 0.00 0.00 -1.24 -1.48 121.76 120.49 1b4r s ALA 50 Ca 0.42 -0.95 0.00 0.00 0.00 0.00 0.00 51.96 51.44 1b4r s ALA 50 Cb -0.02 -1.74 0.00 0.00 0.00 0.00 0.00 23.12 21.36 1b4r s ALA 50 CO 0.25 0.70 0.00 0.41 0.00 0.00 0.00 175.76 177.12 1b4r n GLY 51 N -0.01 0.76 1.96 0.00 0.00 -0.43 -1.97 105.19 105.51 1b4r n GLY 51 Ca -0.06 -0.74 -0.17 0.00 0.00 0.00 0.00 46.02 45.05 1b4r n GLY 51 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1b4r n PRO 52 N 0.00 1.86 -3.93 1.61 -0.04 -1.26 -3.35 135.00 129.89 1b4r n PRO 52 Ca 0.00 -1.60 -0.10 0.00 -0.04 0.00 0.00 63.50 61.77 1b4r n PRO 52 Cb 0.00 -1.67 -0.09 0.00 -0.04 0.00 0.00 33.50 31.69 1b4r n PRO 52 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1b4r s ALA 53 N -1.66 -0.08 0.03 0.55 0.00 -0.83 -0.54 121.76 119.22 1b4r s ALA 53 Ca 0.34 -0.51 -0.02 0.00 0.00 0.00 0.00 51.96 51.77 1b4r s ALA 53 Cb 0.25 0.23 0.01 0.00 0.00 0.00 0.00 23.12 23.61 1b4r s ALA 53 CO -0.03 -0.30 0.12 0.00 0.00 0.00 0.00 175.76 175.55 1b4r n ALA 54 N 0.89 -0.29 -3.27 0.00 0.00 -0.50 -3.69 120.51 113.65 1b4r n ALA 54 Ca -0.20 -0.13 -0.13 0.00 0.00 0.00 0.00 53.44 52.98 1b4r n ALA 54 Cb 0.58 0.08 -0.10 0.00 0.00 0.00 0.00 19.45 20.01 1b4r n ALA 54 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1b4r s SER 55 N -1.28 -0.34 -0.15 0.00 0.01 -1.26 -0.30 113.70 110.38 1b4r s SER 55 Ca 0.03 0.56 -0.07 0.00 1.31 0.00 0.00 55.95 57.77 1b4r s SER 55 Cb -0.00 0.63 -0.04 0.00 0.21 0.00 0.00 66.02 66.81 1b4r s SER 55 CO 0.01 -0.24 0.09 -1.00 0.41 0.00 0.00 173.24 172.51 1b4r s HIS 56 N -0.29 3.37 -0.66 2.43 3.76 0.19 -4.88 115.29 119.21 1b4r s HIS 56 Ca -0.04 0.28 -0.14 0.00 -0.15 0.00 0.00 55.06 55.01 1b4r s HIS 56 Cb -0.03 -2.00 0.17 0.00 1.11 0.00 0.00 32.58 31.82 1b4r s HIS 56 CO 0.02 0.41 0.59 -0.98 -0.85 0.00 0.00 174.74 173.93 1b4r s ARG 57 N -0.26 3.18 -0.36 1.40 1.70 -1.26 -0.37 118.95 122.98 1b4r s ARG 57 Ca 0.09 -2.06 -0.12 0.00 -0.47 0.00 0.00 55.73 53.17 1b4r s ARG 57 Cb -0.12 -4.30 0.01 0.00 -0.57 0.00 0.00 34.95 29.97 1b4r s ARG 57 CO 0.01 -1.29 0.22 0.71 -1.08 0.00 0.00 175.30 173.86 1b4r s TYR 58 N 0.91 3.22 -0.43 5.89 2.02 -0.12 -4.36 117.35 124.48 1b4r s TYR 58 Ca 0.10 -0.61 0.10 0.00 -0.37 0.00 0.00 57.07 56.28 1b4r s TYR 58 Cb -0.21 -2.45 -0.11 0.00 -0.40 0.00 0.00 41.96 38.79 1b4r s TYR 58 CO -0.03 -0.52 0.40 1.55 -1.57 0.00 0.00 175.55 175.39 1b4r n VAL 59 N 5.05 0.00 -4.52 0.71 3.14 -1.26 -0.53 118.33 120.91 1b4r n VAL 59 Ca -0.12 -0.27 -0.31 0.00 -2.96 0.00 0.00 64.34 60.68 1b4r n VAL 59 Cb 0.48 0.96 -0.12 0.00 -1.06 0.00 0.00 33.84 34.10 1b4r n VAL 59 CO 0.00 0.00 0.00 -0.22 -6.46 0.00 0.00 176.83 170.15 1b4r s LEU 60 N -2.53 2.78 -0.13 6.55 0.20 -1.26 -3.02 118.68 121.28 1b4r s LEU 60 Ca 0.03 -0.38 -0.29 0.00 0.69 0.00 0.00 54.13 54.18 1b4r s LEU 60 Cb 0.07 -1.62 -0.02 0.00 -0.43 0.00 0.00 46.19 44.20 1b4r s LEU 60 CO 0.40 0.24 1.15 -2.16 -0.29 0.00 0.00 176.35 175.69 1b4r s PRO 61 N -1.62 4.31 0.00 0.98 0.04 -1.26 -4.71 135.00 132.74 1b4r s PRO 61 Ca 0.16 1.56 0.00 0.00 0.04 0.00 0.00 61.00 62.76 1b4r s PRO 61 Cb -0.11 -3.63 0.00 0.00 0.04 0.00 0.00 34.50 30.80 1b4r s PRO 61 CO 0.07 -0.53 0.00 0.41 0.04 0.00 0.00 177.00 176.99 1b4r n GLY 62 N 3.38 -0.50 3.20 0.56 0.00 0.85 -4.94 105.19 107.74 1b4r n GLY 62 Ca 0.12 -0.97 -0.34 0.00 0.00 0.00 0.00 46.02 44.83 1b4r n GLY 62 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1b4r s ARG 63 N -1.82 3.15 0.18 1.61 3.00 -1.26 0.22 118.95 124.02 1b4r s ARG 63 Ca 0.00 -0.75 0.05 0.00 0.00 0.00 0.00 55.73 55.02 1b4r s ARG 63 Cb 0.00 -2.71 -0.04 0.00 0.00 0.00 0.00 34.95 32.21 1b4r s ARG 63 CO 0.00 -0.16 0.20 0.71 0.00 0.00 0.00 175.30 176.05 1b4r s TYR 64 N 1.24 3.26 -0.19 -0.53 1.51 -0.13 -4.92 117.35 117.58 1b4r s TYR 64 Ca 0.03 0.01 -0.03 0.00 -1.01 0.00 0.00 57.07 56.07 1b4r s TYR 64 Cb -0.14 -1.54 -0.01 0.00 -0.11 0.00 0.00 41.96 40.15 1b4r s TYR 64 CO -0.07 0.51 -0.06 -1.58 -1.11 0.00 0.00 175.55 173.24 1b4r s HIS 65 N -1.81 2.94 0.09 2.71 5.65 -1.26 -1.49 115.29 122.12 1b4r s HIS 65 Ca 0.32 -0.79 0.04 0.00 0.25 0.00 0.00 55.06 54.88 1b4r s HIS 65 Cb -0.10 -2.03 -0.04 0.00 -1.18 0.00 0.00 32.58 29.23 1b4r s HIS 65 CO 0.25 -0.41 0.07 0.08 -0.65 0.00 0.00 174.74 174.08 1b4r s VAL 66 N 1.10 4.42 0.10 0.89 1.01 0.14 -4.52 120.40 123.53 1b4r s VAL 66 Ca 0.01 -0.85 -0.12 0.00 0.00 0.00 0.00 61.98 61.03 1b4r s VAL 66 Cb -0.15 -3.14 0.01 0.00 0.00 0.00 0.00 36.38 33.11 1b4r s VAL 66 CO -0.01 0.10 0.27 0.42 0.00 0.00 0.00 175.10 175.89 1b4r s THR 67 N -1.41 0.11 0.04 3.92 -4.23 -0.96 0.30 115.64 113.42 1b4r s THR 67 Ca 0.29 -0.93 -0.15 0.00 -1.18 0.00 0.00 61.69 59.72 1b4r s THR 67 Cb -0.12 -1.24 0.03 0.00 1.34 0.00 0.00 72.50 72.50 1b4r s THR 67 CO 0.21 -0.51 0.34 0.00 -0.54 0.00 0.00 174.62 174.12 1b4r s ALA 68 N -3.73 -0.81 -0.25 3.99 0.00 -0.52 0.20 121.76 120.65 1b4r s ALA 68 Ca 0.03 0.14 -0.03 0.00 0.00 0.00 0.00 51.96 52.10 1b4r s ALA 68 Cb 0.03 0.31 0.11 0.00 0.00 0.00 0.00 23.12 23.58 1b4r s ALA 68 CO -0.11 -0.42 0.23 0.08 0.00 0.00 0.00 175.76 175.54 1b4r s VAL 69 N -2.45 -0.30 0.28 0.00 1.01 0.14 0.36 120.40 119.45 1b4r s VAL 69 Ca -0.06 -0.38 -0.11 0.00 0.00 0.00 0.00 61.98 61.43 1b4r s VAL 69 Cb -0.01 -0.85 -0.08 0.00 0.00 0.00 0.00 36.38 35.44 1b4r s VAL 69 CO -0.02 -0.41 0.63 -0.76 0.00 0.00 0.00 175.10 174.54 1b4r s LEU 70 N 2.29 4.09 -0.16 3.92 1.43 -0.49 0.23 118.68 129.99 1b4r s LEU 70 Ca 0.08 1.05 -0.00 0.00 -1.03 0.00 0.00 54.13 54.23 1b4r s LEU 70 Cb -0.15 -3.84 0.04 0.00 0.03 0.00 0.00 46.19 42.26 1b4r s LEU 70 CO -0.25 -0.16 -0.06 0.00 0.23 0.00 0.00 176.35 176.12 1b4r s ALA 71 N -1.94 1.47 -0.56 4.21 0.00 -0.57 -3.01 121.76 121.35 1b4r s ALA 71 Ca 0.50 -0.79 0.17 0.00 0.00 0.00 0.00 51.96 51.84 1b4r s ALA 71 Cb -0.11 -1.09 -0.21 0.00 0.00 0.00 0.00 23.12 21.72 1b4r s ALA 71 CO 0.21 -0.71 0.61 1.28 0.00 0.00 0.00 175.76 177.15 1b4r n LEU 72 N 4.88 0.55 0.00 0.00 4.32 -0.32 -4.00 117.00 122.43 1b4r n LEU 72 Ca -0.12 -0.35 0.00 0.00 -0.02 0.00 0.00 56.01 55.52 1b4r n LEU 72 Cb 0.48 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.28 1b4r n LEU 72 CO 0.17 0.14 0.00 0.61 -1.22 0.00 0.00 177.39 177.08 1b4r n GLY 73 N 1.43 3.20 0.10 -0.72 0.00 -1.26 -4.68 105.19 103.26 1b4r n GLY 73 Ca 0.01 -0.90 0.02 0.00 0.00 0.00 0.00 46.02 45.15 1b4r n GLY 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1b4r n ALA 74 N 0.00 2.55 -2.20 4.61 0.00 -1.26 -5.03 120.51 119.17 1b4r n ALA 74 Ca 0.00 -0.32 -0.08 0.00 0.00 0.00 0.00 53.44 53.04 1b4r n ALA 74 Cb 0.00 -0.17 -0.09 0.00 0.00 0.00 0.00 19.45 19.19 1b4r n ALA 74 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 1b4r s GLY 75 N -0.96 0.52 0.25 0.00 0.00 -1.26 -5.17 107.32 100.70 1b4r s GLY 75 Ca 0.04 -1.16 -0.12 0.00 0.00 0.00 0.00 44.72 43.48 1b4r s GLY 75 CO 0.13 -1.23 0.45 -1.35 0.00 0.00 0.00 173.10 171.11 1b4r s SER 76 N -2.94 -0.04 -0.07 1.64 1.04 -1.26 -1.17 113.70 110.90 1b4r s SER 76 Ca 0.11 -0.98 -0.03 0.00 0.48 0.00 0.00 55.95 55.53 1b4r s SER 76 Cb 0.07 0.58 0.04 0.00 0.10 0.00 0.00 66.02 66.81 1b4r s SER 76 CO -0.07 -1.13 0.15 0.00 0.98 0.00 0.00 173.24 173.16 1b4r s ALA 77 N -3.98 -0.24 -0.02 5.32 0.00 -1.17 -4.79 121.76 116.88 1b4r s ALA 77 Ca 0.24 0.66 -0.12 0.00 0.00 0.00 0.00 51.96 52.74 1b4r s ALA 77 Cb -0.00 -0.50 -0.05 0.00 0.00 0.00 0.00 23.12 22.57 1b4r s ALA 77 CO 0.10 -0.21 0.34 -1.17 0.00 0.00 0.00 175.76 174.82 1b4r s LEU 78 N 1.32 4.44 0.16 0.00 2.96 -1.26 -1.40 118.68 124.89 1b4r s LEU 78 Ca -0.08 0.82 0.06 0.00 -0.22 0.00 0.00 54.13 54.71 1b4r s LEU 78 Cb -0.12 -2.52 -0.04 0.00 0.50 0.00 0.00 46.19 44.01 1b4r s LEU 78 CO -0.06 0.32 -0.14 -0.22 -1.32 0.00 0.00 176.35 174.94 1b4r s LEU 79 N -1.19 2.48 -0.41 -0.68 1.98 0.16 -3.61 118.68 117.40 1b4r s LEU 79 Ca 0.23 -0.92 0.03 0.00 -2.89 0.00 0.00 54.13 50.57 1b4r s LEU 79 Cb -0.15 -0.56 0.19 0.00 0.66 0.00 0.00 46.19 46.33 1b4r s LEU 79 CO 0.12 -0.19 0.79 -0.83 -1.89 0.00 0.00 176.35 174.35 1b4r s GLY 80 N -2.89 -1.39 0.37 7.98 0.00 -1.25 -1.43 107.32 108.70 1b4r s GLY 80 Ca 0.15 0.32 0.05 0.00 0.00 0.00 0.00 44.72 45.24 1b4r s GLY 80 CO 0.04 3.86 0.41 -1.30 0.00 0.00 0.00 173.10 176.11 1b4r n THR 81 N 3.72 0.00 -3.73 0.90 -2.24 0.15 -4.89 114.28 108.18 1b4r n THR 81 Ca 0.12 -1.33 -0.14 0.00 -2.27 0.00 0.00 64.05 60.43 1b4r n THR 81 Cb 0.59 -0.47 -0.09 0.00 -2.10 0.00 0.00 70.33 68.26 1b4r n THR 81 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1b4r s ASP 82 N -3.24 -0.28 0.06 3.42 1.11 -1.26 0.26 116.67 116.74 1b4r s ASP 82 Ca 0.31 0.31 0.04 0.00 0.18 0.00 0.00 52.55 53.40 1b4r s ASP 82 Cb -0.02 0.45 -0.03 0.00 1.07 0.00 0.00 42.92 44.39 1b4r s ASP 82 CO 0.20 -0.38 -0.13 0.54 1.18 0.00 0.00 175.17 176.58 1b4r s VAL 83 N -0.94 0.98 -0.58 -1.27 0.11 -0.55 -4.93 120.40 113.22 1b4r s VAL 83 Ca -0.10 -1.24 0.04 0.00 -2.93 0.00 0.00 61.98 57.75 1b4r s VAL 83 Cb -0.04 -0.96 0.14 0.00 -1.53 0.00 0.00 36.38 33.99 1b4r s VAL 83 CO 0.04 -0.25 0.34 -1.10 -3.33 0.00 0.00 175.10 170.80 1b4r s GLN 84 N -1.67 2.17 0.16 1.54 -0.21 -1.26 -0.96 119.66 119.43 1b4r s GLN 84 Ca -0.04 -2.81 -0.30 0.00 0.02 0.00 0.00 55.36 52.23 1b4r s GLN 84 Cb -0.10 -3.39 -0.07 0.00 1.00 0.00 0.00 33.01 30.45 1b4r s GLN 84 CO 0.02 -1.16 1.12 0.08 -2.12 0.00 0.00 175.29 173.23 1b4r s VAL 85 N -0.59 3.86 0.53 1.09 1.01 0.13 -4.56 120.40 121.88 1b4r s VAL 85 Ca 0.19 1.56 0.06 0.00 0.00 0.00 0.00 61.98 63.79 1b4r s VAL 85 Cb -0.20 -3.99 0.03 0.00 0.00 0.00 0.00 36.38 32.22 1b4r s VAL 85 CO -0.04 0.24 0.41 -1.61 0.00 0.00 0.00 175.10 174.10 1b4r s GLU 86 N -0.14 2.28 0.00 2.72 2.02 -0.22 -0.10 118.70 125.25 1b4r s GLU 86 Ca 0.51 -1.95 0.00 0.00 0.02 0.00 0.00 54.97 53.55 1b4r s GLU 86 Cb -0.30 -2.14 0.00 0.00 0.10 0.00 0.00 34.13 31.79 1b4r s GLU 86 CO 0.34 -0.58 0.24 0.00 0.02 0.00 0.00 175.26 175.29