#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxb n PRO 43 N 0.00 0.84 0.00 5.56 -0.02 -1.26 -1.19 135.00 138.93 3kxb n PRO 43 Ca 0.00 0.24 0.00 0.00 -2.02 0.00 0.00 63.50 61.72 3kxb n PRO 43 Cb 0.00 -2.19 0.00 0.00 -0.02 0.00 0.00 33.50 31.29 3kxb n PRO 43 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kxb n GLY 44 N 6.47 3.09 0.00 -1.23 0.00 -1.26 -4.86 105.19 107.40 3kxb n GLY 44 Ca 0.43 -0.87 0.00 0.00 0.00 0.00 0.00 46.02 45.57 3kxb n GLY 44 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 3kxb n THR 45 N 0.00 0.00 -0.47 2.61 -1.04 -0.33 -1.33 114.28 113.72 3kxb n THR 45 Ca 0.00 1.29 0.39 0.00 -2.04 0.00 0.00 64.05 63.70 3kxb n THR 45 Cb 0.00 -1.92 0.71 0.00 -1.82 0.00 0.00 70.33 67.30 3kxb n THR 45 CO 0.00 0.00 0.00 0.58 -0.64 0.00 0.00 175.07 175.01 3kxb h VAL 46 N 0.00 0.22 -0.50 12.58 2.07 -1.73 3.51 116.25 132.41 3kxb h VAL 46 Ca 0.00 -0.03 0.08 0.00 0.82 0.00 0.00 66.70 67.58 3kxb h VAL 46 Cb 0.00 0.14 -0.07 0.00 -1.52 0.00 0.00 31.29 29.84 3kxb h VAL 46 CO 0.00 0.01 0.10 0.00 0.02 0.00 0.00 177.57 177.71 3kxb h ALA 47 N 1.38 0.56 -0.68 1.67 0.00 -1.64 -2.65 119.26 117.90 3kxb h ALA 47 Ca 0.75 0.10 -0.03 0.00 0.00 0.00 0.00 54.91 55.73 3kxb h ALA 47 Cb 2.69 0.14 -0.03 0.00 0.00 0.00 0.00 17.79 20.59 3kxb h ALA 47 CO -0.17 -0.30 0.30 1.25 0.00 0.00 0.00 179.25 180.33 3kxb h LEU 48 N 0.24 0.91 -1.09 0.00 5.85 0.79 -0.27 115.31 121.74 3kxb h LEU 48 Ca 0.25 -0.15 -0.09 0.00 0.84 0.00 0.00 57.88 58.73 3kxb h LEU 48 Cb 0.33 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 41.12 3kxb h LEU 48 CO -0.32 0.80 -0.44 0.08 -0.34 0.00 0.00 178.44 178.22 3kxb h ARG 49 N 0.95 0.00 -0.47 1.25 0.11 -1.50 -2.30 114.38 112.42 3kxb h ARG 49 Ca 0.23 0.00 -0.09 0.00 0.10 0.00 0.00 59.98 60.22 3kxb h ARG 49 Cb 0.16 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 31.22 3kxb h ARG 49 CO -0.02 0.44 -0.06 0.93 0.10 0.00 0.00 179.97 181.36 3kxb h GLU 50 N 0.00 0.87 -0.35 0.08 5.08 -0.72 -0.75 114.58 118.79 3kxb h GLU 50 Ca -0.00 -0.31 0.00 0.00 -1.00 0.00 0.00 59.36 58.05 3kxb h GLU 50 Cb 0.81 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.98 3kxb h GLU 50 CO 0.06 0.94 0.22 0.82 -1.00 0.00 0.00 179.01 180.05 3kxb h ILE 51 N 0.71 1.10 -0.22 3.13 2.04 -0.92 -1.27 117.51 122.08 3kxb h ILE 51 Ca 0.13 -0.21 0.05 0.00 1.00 0.00 0.00 64.86 65.82 3kxb h ILE 51 Cb 0.59 0.62 -0.05 0.00 -0.74 0.00 0.00 36.82 37.24 3kxb h ILE 51 CO 0.04 0.10 -0.08 0.03 0.00 0.00 0.00 178.15 178.24 3kxb h ARG 52 N 0.46 -0.03 -0.15 2.37 2.47 -1.18 -2.69 114.38 115.62 3kxb h ARG 52 Ca 0.13 0.00 -0.00 0.00 -1.26 0.00 0.00 59.98 58.85 3kxb h ARG 52 Cb -0.03 0.01 -0.01 0.00 -1.65 0.00 0.00 29.97 28.29 3kxb h ARG 52 CO -0.03 -0.02 0.09 -0.09 0.56 0.00 0.00 179.97 180.48 3kxb h ARG 53 N -0.03 0.21 0.04 0.04 2.43 -0.70 -3.27 114.38 113.10 3kxb h ARG 53 Ca 0.11 -0.02 -0.23 0.00 -0.81 0.00 0.00 59.98 59.03 3kxb h ARG 53 Cb 0.20 -0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 29.69 3kxb h ARG 53 CO -0.25 0.19 -1.23 1.88 -1.51 0.00 0.00 179.97 179.06 3kxb h TYR 54 N 0.17 0.17 -0.29 2.20 -1.99 -1.09 -2.59 116.97 113.56 3kxb h TYR 54 Ca 0.05 -0.12 0.04 0.00 2.00 0.00 0.00 58.73 60.70 3kxb h TYR 54 Cb 0.04 -0.01 -0.04 0.00 2.00 0.00 0.00 36.73 38.72 3kxb h TYR 54 CO -0.05 1.48 -0.13 1.04 -0.00 0.00 0.00 178.16 180.51 3kxb n GLN 55 N -4.21 -0.08 -0.28 4.88 6.02 -1.03 -1.70 117.38 120.97 3kxb n GLN 55 Ca -0.28 0.44 0.12 0.00 -0.01 0.00 0.00 57.00 57.27 3kxb n GLN 55 Cb 0.76 -0.65 0.27 0.00 1.02 0.00 0.00 30.24 31.64 3kxb n GLN 55 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 3kxb n GLU 56 N -4.41 2.57 -3.94 -1.09 2.13 -1.05 -4.69 120.64 110.17 3kxb n GLU 56 Ca 0.02 -2.41 -0.25 0.00 0.66 0.00 0.00 57.16 55.18 3kxb n GLU 56 Cb 0.10 -1.54 -0.03 0.00 0.27 0.00 0.00 31.44 30.25 3kxb n GLU 56 CO 0.00 0.00 0.00 -1.54 -0.41 0.00 0.00 177.13 175.18 3kxb s SER 57 N -1.24 6.34 0.00 4.31 1.04 -0.69 -5.04 113.70 118.42 3kxb s SER 57 Ca 0.43 0.16 0.08 0.00 0.48 0.00 0.00 55.95 57.10 3kxb s SER 57 Cb 0.24 -1.90 -0.03 0.00 0.10 0.00 0.00 66.02 64.43 3kxb s SER 57 CO 0.32 0.02 0.49 0.35 0.98 0.00 0.00 173.24 175.40 3kxb n THR 58 N -0.77 0.00 -0.90 2.02 -2.24 -1.26 -4.92 114.28 106.21 3kxb n THR 58 Ca -0.07 -0.38 -0.33 0.00 -2.27 0.00 0.00 64.05 60.99 3kxb n THR 58 Cb 0.55 1.07 0.12 0.00 -2.10 0.00 0.00 70.33 69.96 3kxb n THR 58 CO 0.00 0.00 0.00 -1.84 -0.57 0.00 0.00 175.07 172.66 3kxb n GLU 59 N -0.58 -0.14 -1.49 -0.78 -0.00 -1.26 -5.00 120.64 111.39 3kxb n GLU 59 Ca 0.03 0.01 -0.29 0.00 -0.00 0.00 0.00 57.16 56.91 3kxb n GLU 59 Cb 0.15 -2.01 0.12 0.00 -0.00 0.00 0.00 31.44 29.70 3kxb n GLU 59 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.13 176.62 3kxb s LEU 60 N -2.38 2.31 0.00 -1.84 1.02 -1.26 -5.01 118.68 111.51 3kxb s LEU 60 Ca 0.62 1.20 0.00 0.00 0.02 0.00 0.00 54.13 55.97 3kxb s LEU 60 Cb -0.25 -3.67 0.00 0.00 0.02 0.00 0.00 46.19 42.29 3kxb s LEU 60 CO 0.62 -2.30 0.00 0.18 0.02 0.00 0.00 176.35 174.87 3kxb n LEU 61 N -3.63 0.00 -4.87 1.79 4.77 -1.26 -4.96 117.00 108.84 3kxb n LEU 61 Ca 0.07 0.00 -0.32 0.00 -0.03 0.00 0.00 56.01 55.73 3kxb n LEU 61 Cb 0.57 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.61 3kxb n LEU 61 CO 0.57 0.00 0.25 -0.63 -1.33 0.00 0.00 177.39 176.25 3kxb s ILE 62 N -0.86 4.88 0.30 -0.08 1.01 -1.26 -5.09 121.20 120.10 3kxb s ILE 62 Ca 0.00 0.57 -0.28 0.00 0.00 0.00 0.00 60.65 60.94 3kxb s ILE 62 Cb 0.00 -3.62 -0.09 0.00 0.01 0.00 0.00 42.46 38.76 3kxb s ILE 62 CO 0.00 -0.08 1.04 -0.13 0.00 0.00 0.00 174.94 175.77 3kxb s ARG 63 N -2.81 4.58 0.10 2.79 0.52 -1.26 -4.98 118.95 117.89 3kxb s ARG 63 Ca 0.48 1.62 -0.30 0.00 -0.52 0.00 0.00 55.73 57.01 3kxb s ARG 63 Cb -0.11 -3.03 -0.11 0.00 0.52 0.00 0.00 34.95 32.22 3kxb s ARG 63 CO 0.20 0.21 1.61 0.87 0.02 0.00 0.00 175.30 178.22 3kxb h LYS 64 N 3.54 -0.62 -0.39 3.54 1.57 -1.98 -2.50 116.57 119.71 3kxb h LYS 64 Ca -0.47 0.04 0.05 0.00 -1.87 0.00 0.00 60.65 58.41 3kxb h LYS 64 Cb 1.21 0.14 -0.05 0.00 0.08 0.00 0.00 32.23 33.61 3kxb h LYS 64 CO 0.66 -0.42 0.12 1.25 -0.57 0.00 0.00 179.45 180.50 3kxb h LEU 65 N -0.65 0.11 -0.56 2.94 5.85 -1.98 0.39 115.31 121.41 3kxb h LEU 65 Ca 0.00 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.77 3kxb h LEU 65 Cb 0.62 0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.67 3kxb h LEU 65 CO -0.12 0.10 0.36 -0.65 -0.34 0.00 0.00 178.44 177.79 3kxb h PRO 66 N 0.27 0.74 -0.70 5.25 0.11 -1.98 -0.00 132.00 135.70 3kxb h PRO 66 Ca 0.18 -0.05 -0.05 0.00 0.11 0.00 0.00 66.00 66.19 3kxb h PRO 66 Cb 0.18 -0.17 -0.03 0.00 0.11 0.00 0.00 31.00 31.09 3kxb h PRO 66 CO -0.20 0.50 0.24 0.35 -0.21 0.00 0.00 178.00 178.68 3kxb h PHE 67 N 0.76 1.08 -0.32 0.65 3.57 -0.92 -1.91 116.94 119.86 3kxb h PHE 67 Ca 0.20 -0.09 -0.03 0.00 3.53 0.00 0.00 57.97 61.59 3kxb h PHE 67 Cb -0.07 -0.32 -0.01 0.00 2.79 0.00 0.00 35.95 38.33 3kxb h PHE 67 CO -0.03 0.85 0.09 0.37 -2.23 0.00 0.00 178.31 177.35 3kxb h GLN 68 N 1.03 0.50 -0.69 1.11 4.15 0.36 -1.57 115.11 120.00 3kxb h GLN 68 Ca 0.23 -0.12 0.05 0.00 0.77 0.00 0.00 58.65 59.59 3kxb h GLN 68 Cb 0.25 -0.07 -0.05 0.00 0.21 0.00 0.00 27.48 27.82 3kxb h GLN 68 CO -0.01 0.56 0.40 0.00 -1.93 0.00 0.00 178.83 177.84 3kxb h ARG 69 N 0.35 0.71 -0.22 1.69 3.08 -0.65 -1.65 114.38 117.69 3kxb h ARG 69 Ca 0.10 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.11 3kxb h ARG 69 Cb 0.28 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 30.15 3kxb h ARG 69 CO -0.00 0.47 0.15 1.25 -1.07 0.00 0.00 179.97 180.77 3kxb h LEU 70 N 0.74 0.26 -0.62 3.04 5.85 -1.09 -0.33 115.31 123.16 3kxb h LEU 70 Ca 0.30 -0.01 0.04 0.00 0.84 0.00 0.00 57.88 59.05 3kxb h LEU 70 Cb 0.16 -0.06 -0.05 0.00 0.37 0.00 0.00 40.66 41.08 3kxb h LEU 70 CO -0.17 0.20 0.36 0.58 -0.34 0.00 0.00 178.44 179.06 3kxb h VAL 71 N 0.30 1.02 -0.50 1.05 2.07 -0.86 -1.53 116.25 117.80 3kxb h VAL 71 Ca 0.08 -0.24 -0.12 0.00 0.82 0.00 0.00 66.70 67.24 3kxb h VAL 71 Cb -0.03 0.27 -0.02 0.00 -1.52 0.00 0.00 31.29 30.00 3kxb h VAL 71 CO -0.02 0.13 -0.17 0.03 0.02 0.00 0.00 177.57 177.56 3kxb h ARG 72 N 0.69 0.99 -0.08 1.57 3.08 -1.09 -1.43 114.38 118.11 3kxb h ARG 72 Ca 0.26 -0.40 -0.00 0.00 0.07 0.00 0.00 59.98 59.91 3kxb h ARG 72 Cb 0.10 -0.05 -0.00 0.00 0.08 0.00 0.00 29.97 30.10 3kxb h ARG 72 CO -0.14 1.07 0.04 1.49 -1.07 0.00 0.00 179.97 181.36 3kxb h GLU 73 N 0.87 0.12 -0.81 0.04 4.81 -0.67 -0.72 114.58 118.22 3kxb h GLU 73 Ca 0.12 -0.02 -0.03 0.00 -0.13 0.00 0.00 59.36 59.31 3kxb h GLU 73 Cb 0.74 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 30.06 3kxb h GLU 73 CO 0.06 0.19 0.39 0.82 -0.73 0.00 0.00 179.01 179.74 3kxb h ILE 74 N 0.02 1.25 -0.54 2.32 2.04 -1.27 -2.90 117.51 118.44 3kxb h ILE 74 Ca 0.03 -0.71 -0.09 0.00 1.00 0.00 0.00 64.86 65.09 3kxb h ILE 74 Cb 0.11 0.23 -0.02 0.00 -0.74 0.00 0.00 36.82 36.39 3kxb h ILE 74 CO -0.00 0.30 -0.03 0.00 0.00 0.00 0.00 178.15 178.42 3kxb h ALA 75 N 1.20 0.93 -0.34 1.87 0.00 -1.00 -2.69 119.26 119.23 3kxb h ALA 75 Ca 0.28 -0.31 0.10 0.00 0.00 0.00 0.00 54.91 54.98 3kxb h ALA 75 Cb 0.12 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 3kxb h ALA 75 CO -0.03 0.64 0.35 0.37 0.00 0.00 0.00 179.25 180.57 3kxb h GLN 76 N 0.86 0.00 0.00 0.00 5.75 -0.92 0.28 115.11 121.08 3kxb h GLN 76 Ca 0.15 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.65 3kxb h GLN 76 Cb 0.55 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.10 3kxb h GLN 76 CO 0.03 0.00 0.00 -0.44 -2.65 0.00 0.00 178.83 175.77 3kxb h ASP 77 N 0.00 0.00 0.00 -0.69 3.45 -1.50 -3.26 116.42 114.42 3kxb h ASP 77 Ca 0.16 0.00 -0.36 0.00 0.43 0.00 0.00 57.03 57.27 3kxb h ASP 77 Cb 0.85 0.00 -0.07 0.00 -0.56 0.00 0.00 39.33 39.56 3kxb h ASP 77 CO -0.00 0.00 -2.35 0.49 -1.57 0.00 0.00 179.24 175.81 3kxb n PHE 78 N -2.48 0.00 -3.63 4.55 0.99 0.89 -4.98 117.46 112.80 3kxb n PHE 78 Ca 0.04 0.00 -0.04 0.00 -0.00 0.00 0.00 57.45 57.44 3kxb n PHE 78 Cb 0.37 -0.95 -0.07 0.00 -1.00 0.00 0.00 39.48 37.84 3kxb n PHE 78 CO 0.00 0.00 0.00 0.21 -0.00 0.00 0.00 176.76 176.97 3kxb s LYS 79 N -2.47 0.55 0.59 -1.08 2.20 -0.69 -5.15 119.74 113.68 3kxb s LYS 79 Ca -0.19 0.99 -0.13 0.00 -0.36 0.00 0.00 55.97 56.29 3kxb s LYS 79 Cb 0.07 0.16 -0.05 0.00 -1.51 0.00 0.00 37.83 36.50 3kxb s LYS 79 CO 0.70 -0.12 1.02 0.95 -0.36 0.00 0.00 175.35 177.54 3kxb s THR 80 N 1.61 4.61 -1.34 3.43 -4.23 -1.25 -4.11 115.64 114.36 3kxb s THR 80 Ca -0.09 0.97 -0.02 0.00 -1.18 0.00 0.00 61.69 61.37 3kxb s THR 80 Cb -0.05 -3.80 0.01 0.00 1.34 0.00 0.00 72.50 70.00 3kxb s THR 80 CO -0.18 -0.99 0.71 -0.67 -0.54 0.00 0.00 174.62 172.95 3kxb n ASP 81 N -2.42 -1.55 -4.92 3.99 2.03 -1.26 -5.00 116.55 107.43 3kxb n ASP 81 Ca 0.06 -0.83 -0.28 0.00 0.52 0.00 0.00 54.79 54.27 3kxb n ASP 81 Cb 0.54 -3.97 -0.03 0.00 -0.72 0.00 0.00 41.12 36.94 3kxb n ASP 81 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 3kxb s LEU 82 N -6.77 4.10 0.27 -2.67 1.43 -1.26 -5.10 118.68 108.67 3kxb s LEU 82 Ca 0.09 0.59 0.11 0.00 -1.03 0.00 0.00 54.13 53.88 3kxb s LEU 82 Cb -0.04 -3.40 -0.05 0.00 0.03 0.00 0.00 46.19 42.73 3kxb s LEU 82 CO 0.82 -0.16 -0.10 -0.13 0.23 0.00 0.00 176.35 177.01 3kxb s ARG 83 N -3.57 2.00 -0.05 1.70 0.52 -1.26 -5.11 118.95 113.19 3kxb s ARG 83 Ca 0.42 -1.56 0.03 0.00 -0.52 0.00 0.00 55.73 54.09 3kxb s ARG 83 Cb -0.11 -1.98 0.00 0.00 0.52 0.00 0.00 34.95 33.38 3kxb s ARG 83 CO 0.30 0.35 -0.13 -0.06 0.02 0.00 0.00 175.30 175.79 3kxb s PHE 84 N -2.36 1.37 0.60 -0.53 0.40 -1.26 -5.12 117.98 111.09 3kxb s PHE 84 Ca 0.30 -0.42 -0.18 0.00 -0.60 0.00 0.00 56.93 56.03 3kxb s PHE 84 Cb -0.06 -0.97 -0.03 0.00 0.51 0.00 0.00 43.02 42.47 3kxb s PHE 84 CO 0.17 -0.18 1.15 -0.65 0.70 0.00 0.00 175.22 176.41 3kxb s GLN 85 N 0.32 3.00 0.18 0.44 -0.21 -1.26 -4.89 119.66 117.24 3kxb s GLN 85 Ca -0.07 1.63 -0.12 0.00 0.02 0.00 0.00 55.36 56.81 3kxb s GLN 85 Cb -0.12 -1.96 0.10 0.00 1.00 0.00 0.00 33.01 32.03 3kxb s GLN 85 CO 0.02 -1.14 1.83 0.66 -2.12 0.00 0.00 175.29 174.54 3kxb h SER 86 N 0.68 0.74 0.30 5.90 4.64 -2.01 -1.85 113.55 121.95 3kxb h SER 86 Ca -0.49 -0.05 -0.02 0.00 -0.47 0.00 0.00 61.79 60.76 3kxb h SER 86 Cb 1.27 -0.19 -0.00 0.00 -0.31 0.00 0.00 62.40 63.17 3kxb h SER 86 CO 0.55 0.57 -0.08 0.77 -0.87 0.00 0.00 176.83 177.77 3kxb h SER 87 N 0.84 0.00 -0.14 4.97 4.64 -1.99 -2.34 113.55 119.53 3kxb h SER 87 Ca 0.22 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 61.48 3kxb h SER 87 Cb -0.04 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.05 3kxb h SER 87 CO -0.04 0.08 -0.15 0.00 -0.87 0.00 0.00 176.83 175.85 3kxb h ALA 88 N 1.92 0.20 -0.76 5.18 0.00 -1.69 -0.35 119.26 123.76 3kxb h ALA 88 Ca -0.00 -0.33 -0.06 0.00 0.00 0.00 0.00 54.91 54.52 3kxb h ALA 88 Cb 0.25 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 3kxb h ALA 88 CO 0.01 0.08 0.24 0.28 0.00 0.00 0.00 179.25 179.86 3kxb h VAL 89 N -0.05 1.26 -0.39 0.00 2.07 -1.32 -1.66 116.25 116.17 3kxb h VAL 89 Ca 0.02 -0.91 -0.00 0.00 0.82 0.00 0.00 66.70 66.62 3kxb h VAL 89 Cb 0.68 0.42 -0.02 0.00 -1.52 0.00 0.00 31.29 30.86 3kxb h VAL 89 CO 0.04 0.36 0.22 0.24 0.02 0.00 0.00 177.57 178.45 3kxb h MET 90 N 1.12 0.53 -0.80 1.57 2.86 -1.35 -0.18 114.93 118.69 3kxb h MET 90 Ca 0.24 -0.06 0.05 0.00 -2.06 0.00 0.00 59.70 57.88 3kxb h MET 90 Cb 0.30 -0.11 -0.06 0.00 0.06 0.00 0.00 31.60 31.80 3kxb h MET 90 CO -0.01 0.42 0.49 0.00 1.06 0.00 0.00 176.91 178.87 3kxb h ALA 91 N 1.08 1.08 -0.68 6.32 0.00 -0.74 0.53 119.26 126.85 3kxb h ALA 91 Ca 0.14 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 3kxb h ALA 91 Cb 0.03 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.57 3kxb h ALA 91 CO -0.02 0.24 0.38 -0.07 0.00 0.00 0.00 179.25 179.77 3kxb h LEU 92 N 0.91 0.84 -0.44 0.00 4.07 -0.78 -1.45 115.31 118.46 3kxb h LEU 92 Ca 0.34 -0.09 -0.17 0.00 0.08 0.00 0.00 57.88 58.04 3kxb h LEU 92 Cb 0.13 -0.21 -0.00 0.00 1.08 0.00 0.00 40.66 41.66 3kxb h LEU 92 CO -0.16 0.69 -0.59 -0.61 -1.08 0.00 0.00 178.44 176.69 3kxb h GLN 93 N 0.93 0.60 -0.36 1.13 4.15 -0.20 -0.63 115.11 120.72 3kxb h GLN 93 Ca 0.24 -0.40 -0.03 0.00 0.77 0.00 0.00 58.65 59.23 3kxb h GLN 93 Cb 0.03 0.06 -0.02 0.00 0.21 0.00 0.00 27.48 27.76 3kxb h GLN 93 CO -0.04 1.02 0.13 0.93 -1.93 0.00 0.00 178.83 178.93 3kxb h GLU 94 N 0.45 0.56 -0.28 1.69 4.39 -0.76 -2.03 114.58 118.60 3kxb h GLU 94 Ca -0.00 -0.11 -0.16 0.00 0.34 0.00 0.00 59.36 59.42 3kxb h GLU 94 Cb 1.16 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 29.72 3kxb h GLU 94 CO 0.11 0.56 -0.47 0.00 -1.16 0.00 0.00 179.01 178.06 3kxb h ALA 95 N 0.97 0.64 -0.31 3.43 0.00 -1.19 -1.80 119.26 121.00 3kxb h ALA 95 Ca 0.12 -0.48 -0.04 0.00 0.00 0.00 0.00 54.91 54.51 3kxb h ALA 95 Cb 0.23 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 3kxb h ALA 95 CO -0.01 0.68 0.03 0.77 0.00 0.00 0.00 179.25 180.72 3kxb h SER 96 N 0.60 0.51 -0.24 0.00 0.02 -1.07 0.06 113.55 113.42 3kxb h SER 96 Ca 0.03 -0.28 -0.16 0.00 -0.84 0.00 0.00 61.79 60.54 3kxb h SER 96 Cb 1.03 -0.14 0.00 0.00 0.14 0.00 0.00 62.40 63.44 3kxb h SER 96 CO 0.10 0.66 -0.46 -0.33 -1.14 0.00 0.00 176.83 175.67 3kxb h GLU 97 N 0.33 0.74 -0.74 3.45 5.08 -1.39 -1.09 114.58 120.97 3kxb h GLU 97 Ca 0.09 -0.47 0.01 0.00 -1.00 0.00 0.00 59.36 57.99 3kxb h GLU 97 Cb 0.39 0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.66 3kxb h GLU 97 CO 0.01 1.09 0.48 0.00 -1.00 0.00 0.00 179.01 179.60 3kxb h ALA 98 N 0.64 1.46 -0.28 3.43 0.00 -1.31 0.02 119.26 123.22 3kxb h ALA 98 Ca 0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 3kxb h ALA 98 Cb 1.06 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 3kxb h ALA 98 CO 0.10 0.49 0.05 -0.92 0.00 0.00 0.00 179.25 178.98 3kxb h TYR 99 N 1.00 0.49 -0.16 0.00 3.20 -0.75 -2.83 116.97 117.93 3kxb h TYR 99 Ca 0.27 -0.07 -0.09 0.00 3.14 0.00 0.00 58.73 61.98 3kxb h TYR 99 Cb -0.10 -0.14 -0.00 0.00 1.54 0.00 0.00 36.73 38.03 3kxb h TYR 99 CO 0.00 0.56 -0.27 -0.07 -1.64 0.00 0.00 178.16 176.74 3kxb h LEU 100 N 0.29 0.51 -0.48 2.82 3.38 -0.78 -1.64 115.31 119.40 3kxb h LEU 100 Ca 0.09 -0.54 0.09 0.00 0.09 0.00 0.00 57.88 57.61 3kxb h LEU 100 Cb 0.33 -0.15 -0.08 0.00 0.09 0.00 0.00 40.66 40.85 3kxb h LEU 100 CO 0.00 0.95 -0.00 0.58 0.09 0.00 0.00 178.44 180.06 3kxb h VAL 101 N 0.08 0.62 -0.63 1.22 2.07 -1.09 0.96 116.25 119.48 3kxb h VAL 101 Ca 0.01 -0.04 -0.06 0.00 0.82 0.00 0.00 66.70 67.43 3kxb h VAL 101 Cb 0.85 0.50 -0.03 0.00 -1.52 0.00 0.00 31.29 31.09 3kxb h VAL 101 CO 0.06 0.02 0.15 0.00 0.02 0.00 0.00 177.57 177.82 3kxb h ALA 102 N 1.43 1.08 -0.58 1.67 0.00 -1.37 -1.99 119.26 119.50 3kxb h ALA 102 Ca 0.24 -0.23 -0.09 0.00 0.00 0.00 0.00 54.91 54.83 3kxb h ALA 102 Cb 0.36 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 3kxb h ALA 102 CO -0.41 0.61 -0.00 1.25 0.00 0.00 0.00 179.25 180.70 3kxb h LEU 103 N 0.94 0.98 -1.62 0.00 5.85 -0.60 -2.21 115.31 118.64 3kxb h LEU 103 Ca 0.20 -0.27 -0.04 0.00 0.84 0.00 0.00 57.88 58.61 3kxb h LEU 103 Cb 0.34 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 41.10 3kxb h LEU 103 CO 0.00 1.03 -0.20 -0.26 -0.34 0.00 0.00 178.44 178.67 3kxb h PHE 104 N 0.92 0.00 -0.10 1.25 0.05 -0.33 0.34 116.94 119.07 3kxb h PHE 104 Ca 0.17 0.00 -0.01 0.00 3.82 0.00 0.00 57.97 61.94 3kxb h PHE 104 Cb 0.54 0.00 -0.00 0.00 2.00 0.00 0.00 35.95 38.48 3kxb h PHE 104 CO 0.04 0.20 0.01 0.93 -0.18 0.00 0.00 178.31 179.31 3kxb h GLU 105 N 0.00 0.17 -0.32 1.51 5.08 -0.76 -1.35 114.58 118.91 3kxb h GLU 105 Ca -0.00 -0.05 -0.08 0.00 -1.00 0.00 0.00 59.36 58.23 3kxb h GLU 105 Cb 0.38 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.59 3kxb h GLU 105 CO 0.03 0.39 -0.12 -0.44 -1.00 0.00 0.00 179.01 177.87 3kxb h ASP 106 N -0.07 0.54 -0.65 1.42 3.32 -1.14 -2.10 116.42 117.73 3kxb h ASP 106 Ca 0.03 -0.14 -0.07 0.00 0.02 0.00 0.00 57.03 56.87 3kxb h ASP 106 Cb 0.31 -0.14 -0.03 0.00 0.22 0.00 0.00 39.33 39.69 3kxb h ASP 106 CO 0.00 0.69 0.14 0.74 -1.72 0.00 0.00 179.24 179.09 3kxb h THR 107 N 0.51 1.26 -0.79 0.35 2.02 -0.84 -1.97 112.91 113.45 3kxb h THR 107 Ca 0.09 -0.97 -0.04 0.00 0.77 0.00 0.00 66.41 66.26 3kxb h THR 107 Cb 0.52 0.64 -0.04 0.00 -1.74 0.00 0.00 68.15 67.53 3kxb h THR 107 CO 0.03 0.37 0.35 -1.13 0.37 0.00 0.00 175.52 175.51 3kxb h ASN 108 N 0.97 1.05 -0.10 4.18 -1.24 -0.76 -0.67 115.58 119.01 3kxb h ASN 108 Ca 0.20 -0.15 -0.04 0.00 0.71 0.00 0.00 56.30 57.02 3kxb h ASN 108 Cb 0.39 -0.27 -0.01 0.00 0.73 0.00 0.00 38.32 39.16 3kxb h ASN 108 CO 0.01 0.91 -0.05 -0.07 -1.29 0.00 0.00 177.43 176.93 3kxb h LEU 109 N 1.12 0.33 -0.27 0.34 3.38 -0.96 -1.03 115.31 118.23 3kxb h LEU 109 Ca 0.27 -0.06 -0.20 0.00 0.09 0.00 0.00 57.88 57.97 3kxb h LEU 109 Cb 0.16 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 40.82 3kxb h LEU 109 CO -0.03 0.44 -0.71 0.00 0.09 0.00 0.00 178.44 178.23 3kxb h ALA 111 N 0.70 -0.31 -0.52 0.00 0.00 -0.74 -2.37 119.26 116.02 3kxb h ALA 111 Ca -0.03 -0.11 -0.12 0.00 0.00 0.00 0.00 54.91 54.65 3kxb h ALA 111 Cb 1.32 0.12 -0.02 0.00 0.00 0.00 0.00 17.79 19.21 3kxb h ALA 111 CO 0.14 -0.62 -0.14 0.82 0.00 0.00 0.00 179.25 179.46 3kxb h ILE 112 N -0.43 1.27 -1.31 0.00 2.04 -1.25 0.23 117.51 118.07 3kxb h ILE 112 Ca -0.03 -1.30 0.41 0.00 1.00 0.00 0.00 64.86 64.93 3kxb h ILE 112 Cb 0.32 1.02 -0.11 0.00 -0.74 0.00 0.00 36.82 37.31 3kxb h ILE 112 CO 0.05 0.46 0.86 -0.74 0.00 0.00 0.00 178.15 178.78 3kxb h HIS 113 N 0.89 0.47 -0.26 1.37 2.76 -1.13 0.50 115.15 119.75 3kxb h HIS 113 Ca 0.13 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.32 3kxb h HIS 113 Cb 0.71 -0.12 0.00 0.00 1.55 0.00 0.00 27.41 29.55 3kxb h HIS 113 CO 0.05 -0.13 0.00 0.00 -1.30 0.00 0.00 177.93 176.55 3kxb n ALA 114 N -2.56 2.48 -3.32 5.26 0.00 0.71 -4.90 120.51 118.19 3kxb n ALA 114 Ca 0.35 -0.58 -0.22 0.00 0.00 0.00 0.00 53.44 52.99 3kxb n ALA 114 Cb 1.36 -1.03 0.06 0.00 0.00 0.00 0.00 19.45 19.84 3kxb n ALA 114 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3kxb n LYS 115 N 0.44 -6.38 -4.55 0.00 5.02 0.18 -5.03 118.16 107.83 3kxb n LYS 115 Ca 0.14 0.80 -0.29 0.00 -2.02 0.00 0.00 58.31 56.94 3kxb n LYS 115 Cb 0.32 -5.62 -0.09 0.00 -0.02 0.00 0.00 35.03 29.62 3kxb n LYS 115 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3kxb s ARG 116 N -6.00 2.08 0.00 1.97 0.52 -0.53 -4.99 118.95 111.99 3kxb s ARG 116 Ca 0.45 -2.14 0.00 0.00 -0.52 0.00 0.00 55.73 53.52 3kxb s ARG 116 Cb -0.20 -1.69 0.00 0.00 0.52 0.00 0.00 34.95 33.59 3kxb s ARG 116 CO 0.56 -0.17 0.00 1.33 0.02 0.00 0.00 175.30 177.04 3kxb n VAL 117 N -1.13 0.00 -2.37 3.52 0.24 -1.26 -3.60 118.33 113.72 3kxb n VAL 117 Ca -0.08 0.00 -0.42 0.00 -2.04 0.00 0.00 64.34 61.80 3kxb n VAL 117 Cb 0.66 -0.15 -0.03 0.00 -1.47 0.00 0.00 33.84 32.85 3kxb n VAL 117 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 3kxb s THR 118 N -1.61 3.95 0.18 3.34 -1.32 -1.26 -4.99 115.64 113.92 3kxb s THR 118 Ca 0.00 1.38 -0.30 0.00 -1.21 0.00 0.00 61.69 61.56 3kxb s THR 118 Cb 0.00 -3.88 -0.08 0.00 -1.51 0.00 0.00 72.50 67.03 3kxb s THR 118 CO 0.00 0.07 1.09 0.27 -2.21 0.00 0.00 174.62 173.84 3kxb s ILE 119 N 1.45 3.90 0.49 5.08 -4.36 -1.26 -4.86 121.20 121.64 3kxb s ILE 119 Ca 0.60 1.65 0.03 0.00 -0.26 0.00 0.00 60.65 62.67 3kxb s ILE 119 Cb -0.30 -4.06 -0.02 0.00 1.25 0.00 0.00 42.46 39.34 3kxb s ILE 119 CO 0.28 0.29 0.06 -0.04 0.24 0.00 0.00 174.94 175.77 3kxb s MET 120 N -0.43 2.17 0.35 0.37 -1.94 -1.26 -5.03 119.30 113.53 3kxb s MET 120 Ca 0.49 -2.28 0.03 0.00 -1.71 0.00 0.00 55.69 52.21 3kxb s MET 120 Cb -0.29 -1.64 0.66 0.00 2.01 0.00 0.00 34.83 35.57 3kxb s MET 120 CO 0.35 -0.33 2.01 -1.35 -0.01 0.00 0.00 175.02 175.69 3kxb h PRO 121 N 1.35 0.81 0.00 2.03 0.11 -2.00 -1.24 132.00 133.05 3kxb h PRO 121 Ca -0.43 -0.05 -0.01 0.00 0.11 0.00 0.00 66.00 65.63 3kxb h PRO 121 Cb 1.30 -0.18 -0.00 0.00 0.11 0.00 0.00 31.00 32.23 3kxb h PRO 121 CO 0.73 0.54 -0.03 1.57 -0.21 0.00 0.00 178.00 180.60 3kxb h LYS 122 N 0.84 0.00 -0.08 1.05 2.10 -1.99 -0.83 116.57 117.66 3kxb h LYS 122 Ca 0.24 0.00 -0.10 0.00 -2.00 0.00 0.00 60.65 58.79 3kxb h LYS 122 Cb -0.06 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.27 3kxb h LYS 122 CO -0.05 0.03 -0.34 -0.44 -2.00 0.00 0.00 179.45 176.65 3kxb h ASP 123 N 0.00 0.44 -0.55 7.07 3.32 -1.57 -1.91 116.42 123.21 3kxb h ASP 123 Ca -0.00 -0.63 0.00 0.00 0.02 0.00 0.00 57.03 56.42 3kxb h ASP 123 Cb 0.33 -0.13 -0.03 0.00 0.22 0.00 0.00 39.33 39.72 3kxb h ASP 123 CO 0.00 1.00 0.35 0.40 -1.72 0.00 0.00 179.24 179.27 3kxb h ILE 124 N -0.10 1.16 -0.43 0.35 2.04 -1.31 -1.70 117.51 117.52 3kxb h ILE 124 Ca -0.02 -0.33 -0.00 0.00 1.00 0.00 0.00 64.86 65.51 3kxb h ILE 124 Cb 0.98 0.38 -0.02 0.00 -0.74 0.00 0.00 36.82 37.42 3kxb h ILE 124 CO 0.07 0.16 0.27 1.56 0.00 0.00 0.00 178.15 180.21 3kxb h GLN 125 N 0.75 0.58 0.15 2.37 4.20 -1.17 -0.63 115.11 121.35 3kxb h GLN 125 Ca 0.20 -0.05 0.01 0.00 0.06 0.00 0.00 58.65 58.87 3kxb h GLN 125 Cb -0.04 -0.12 -0.02 0.00 0.30 0.00 0.00 27.48 27.60 3kxb h GLN 125 CO -0.04 0.41 -0.17 1.25 -0.67 0.00 0.00 178.83 179.61 3kxb h LEU 126 N 0.57 -0.45 -0.60 1.46 5.85 -1.10 0.11 115.31 121.15 3kxb h LEU 126 Ca 0.15 0.05 0.07 0.00 0.84 0.00 0.00 57.88 58.99 3kxb h LEU 126 Cb -0.02 0.16 -0.06 0.00 0.37 0.00 0.00 40.66 41.11 3kxb h LEU 126 CO -0.03 -0.25 0.28 0.00 -0.34 0.00 0.00 178.44 178.09 3kxb h ALA 127 N 0.45 0.78 -0.56 1.25 0.00 -1.08 0.31 119.26 120.41 3kxb h ALA 127 Ca 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 54.91 54.86 3kxb h ALA 127 Cb 0.35 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 3kxb h ALA 127 CO -0.06 -0.10 -0.06 0.00 0.00 0.00 0.00 179.25 179.03 3kxb h ARG 128 N 0.51 1.03 -0.11 0.00 3.08 -0.75 0.01 114.38 118.14 3kxb h ARG 128 Ca 0.28 -0.36 -0.00 0.00 0.07 0.00 0.00 59.98 59.97 3kxb h ARG 128 Cb 0.26 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.23 3kxb h ARG 128 CO -0.23 1.05 0.05 -0.09 -1.07 0.00 0.00 179.97 179.68 3kxb h ARG 129 N 0.92 0.17 -0.22 0.04 9.65 -0.25 -0.26 114.38 124.42 3kxb h ARG 129 Ca 0.15 -0.03 -0.05 0.00 -1.10 0.00 0.00 59.98 58.96 3kxb h ARG 129 Cb 0.63 -0.03 -0.01 0.00 -1.39 0.00 0.00 29.97 29.17 3kxb h ARG 129 CO 0.04 0.24 -0.07 0.82 2.80 0.00 0.00 179.97 183.80 3kxb h ILE 130 N 0.05 1.18 0.00 1.20 2.04 -0.84 -0.47 117.51 120.67 3kxb h ILE 130 Ca 0.04 -0.74 -0.02 0.00 1.00 0.00 0.00 64.86 65.14 3kxb h ILE 130 Cb 0.13 1.10 -0.00 0.00 -0.74 0.00 0.00 36.82 37.31 3kxb h ILE 130 CO -0.00 0.24 -0.09 0.03 0.00 0.00 0.00 178.15 178.32 3kxb h ARG 131 N 0.32 0.00 0.00 2.37 3.08 -0.51 -3.46 114.38 116.18 3kxb h ARG 131 Ca 0.07 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.12 3kxb h ARG 131 Cb 0.34 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.39 3kxb h ARG 131 CO 0.02 0.09 0.00 0.41 -1.07 0.00 0.00 179.97 179.42 3kxb n GLY 132 N -0.65 0.73 0.00 0.04 0.00 -0.19 -5.07 105.19 100.05 3kxb n GLY 132 Ca -0.02 -0.01 0.16 0.00 0.00 0.00 0.00 46.02 46.15 3kxb n GLY 132 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50