#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxb h VAL 46 N 0.00 1.27 0.13 12.58 2.07 -2.06 -2.52 116.25 127.72 3kxb h VAL 46 Ca 0.00 -1.68 0.02 0.00 0.82 0.00 0.00 66.70 65.86 3kxb h VAL 46 Cb 0.00 1.56 -0.04 0.00 -1.52 0.00 0.00 31.29 31.29 3kxb h VAL 46 CO 0.00 0.55 -0.30 0.00 0.02 0.00 0.00 177.57 177.84 3kxb h ALA 47 N 0.72 -0.52 -0.86 1.67 0.00 -2.05 -0.79 119.26 117.43 3kxb h ALA 47 Ca 0.03 -0.05 0.06 0.00 0.00 0.00 0.00 54.91 54.95 3kxb h ALA 47 Cb 1.11 0.50 -0.05 0.00 0.00 0.00 0.00 17.79 19.34 3kxb h ALA 47 CO 0.11 -0.85 0.56 -0.07 0.00 0.00 0.00 179.25 179.01 3kxb h LEU 48 N -0.53 0.86 -0.92 0.00 3.38 -2.00 0.19 115.31 116.29 3kxb h LEU 48 Ca 0.03 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 3kxb h LEU 48 Cb 0.56 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 41.08 3kxb h LEU 48 CO -0.17 0.56 0.57 -0.09 0.09 0.00 0.00 178.44 179.39 3kxb h ARG 49 N 0.98 1.25 -0.26 1.13 2.43 -0.92 -1.80 114.38 117.18 3kxb h ARG 49 Ca 0.37 -0.11 -0.19 0.00 -0.81 0.00 0.00 59.98 59.24 3kxb h ARG 49 Cb 0.19 -0.26 0.00 0.00 -0.42 0.00 0.00 29.97 29.47 3kxb h ARG 49 CO -0.13 0.87 -0.59 0.93 -1.51 0.00 0.00 179.97 179.54 3kxb h GLU 50 N 1.27 0.86 0.33 0.20 5.08 0.35 -1.38 114.58 121.29 3kxb h GLU 50 Ca 0.33 -0.57 -0.01 0.00 -1.00 0.00 0.00 59.36 58.11 3kxb h GLU 50 Cb -0.07 0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.25 3kxb h GLU 50 CO -0.06 1.20 -0.22 0.82 -1.00 0.00 0.00 179.01 179.75 3kxb h ILE 51 N 0.64 0.55 -0.82 3.13 2.04 -0.83 0.12 117.51 122.35 3kxb h ILE 51 Ca 0.00 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.94 3kxb h ILE 51 Cb 1.20 0.55 -0.07 0.00 -0.74 0.00 0.00 36.82 37.76 3kxb h ILE 51 CO 0.13 0.00 0.48 0.03 0.00 0.00 0.00 178.15 178.79 3kxb h ARG 52 N -0.53 0.82 -0.06 2.37 3.08 -1.32 0.26 114.38 119.00 3kxb h ARG 52 Ca -0.03 -0.05 -0.00 0.00 0.07 0.00 0.00 59.98 59.97 3kxb h ARG 52 Cb 0.45 -0.19 -0.00 0.00 0.08 0.00 0.00 29.97 30.31 3kxb h ARG 52 CO 0.03 0.54 0.03 -0.09 -1.07 0.00 0.00 179.97 179.41 3kxb h ARG 53 N 0.85 0.08 0.00 0.04 2.43 -0.82 -3.20 114.38 113.76 3kxb h ARG 53 Ca 0.38 -0.01 -0.17 0.00 -0.81 0.00 0.00 59.98 59.36 3kxb h ARG 53 Cb 0.26 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 29.78 3kxb h ARG 53 CO -0.21 0.17 -0.82 1.88 -1.51 0.00 0.00 179.97 179.49 3kxb h TYR 54 N -0.03 0.03 0.00 2.20 -1.99 -0.27 -3.24 116.97 113.68 3kxb h TYR 54 Ca 0.02 -0.02 0.00 0.00 2.00 0.00 0.00 58.73 60.73 3kxb h TYR 54 Cb 0.12 -0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.85 3kxb h TYR 54 CO -0.03 0.83 0.00 1.04 -0.00 0.00 0.00 178.16 180.00 3kxb n GLN 55 N -3.58 0.32 0.04 4.88 6.02 0.88 -3.63 117.38 122.31 3kxb n GLN 55 Ca -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.98 3kxb n GLN 55 Cb 0.78 -1.43 0.00 0.00 1.02 0.00 0.00 30.24 30.61 3kxb n GLN 55 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44 3kxb n GLU 56 N -0.93 0.00 -0.57 -1.09 1.02 -1.24 -5.03 120.64 112.80 3kxb n GLU 56 Ca 0.07 0.00 -0.30 0.00 -0.02 0.00 0.00 57.16 56.91 3kxb n GLU 56 Cb 0.03 -0.30 0.21 0.00 -0.02 0.00 0.00 31.44 31.36 3kxb n GLU 56 CO 0.00 0.00 0.00 -1.13 1.18 0.00 0.00 177.13 177.18 3kxb n SER 57 N -3.09 -2.39 0.00 1.62 3.41 -1.22 -5.00 113.62 106.95 3kxb n SER 57 Ca 0.00 -0.22 0.00 0.00 -0.26 0.00 0.00 58.87 58.39 3kxb n SER 57 Cb 0.17 -1.03 0.00 0.00 -0.26 0.00 0.00 64.21 63.10 3kxb n SER 57 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 3kxb n THR 58 N -4.72 0.00 -1.22 6.66 -2.24 -1.26 -4.95 114.28 106.54 3kxb n THR 58 Ca 0.02 -0.02 -0.34 0.00 -2.27 0.00 0.00 64.05 61.44 3kxb n THR 58 Cb 0.58 0.74 0.12 0.00 -2.10 0.00 0.00 70.33 69.67 3kxb n THR 58 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 3kxb s GLU 59 N -0.08 1.78 0.40 -0.78 1.03 -1.26 -4.94 118.70 114.85 3kxb s GLU 59 Ca 0.00 1.83 -0.26 0.00 0.03 0.00 0.00 54.97 56.56 3kxb s GLU 59 Cb 0.00 -1.78 -0.09 0.00 -0.80 0.00 0.00 34.13 31.46 3kxb s GLU 59 CO 0.00 -2.12 1.32 -0.51 -1.33 0.00 0.00 175.26 172.61 3kxb s LEU 60 N -5.47 4.23 0.00 1.83 1.43 -1.26 -4.95 118.68 114.50 3kxb s LEU 60 Ca 0.75 2.68 0.23 0.00 -1.03 0.00 0.00 54.13 56.76 3kxb s LEU 60 Cb -0.31 -3.87 0.03 0.00 0.03 0.00 0.00 46.19 42.07 3kxb s LEU 60 CO 0.49 -0.84 1.10 0.18 0.23 0.00 0.00 176.35 177.51 3kxb n LEU 61 N 0.19 1.46 -4.76 1.79 4.77 -1.26 -4.90 117.00 114.29 3kxb n LEU 61 Ca 0.03 -0.56 -0.36 0.00 -0.03 0.00 0.00 56.01 55.09 3kxb n LEU 61 Cb 0.43 -0.03 -0.08 0.00 -2.33 0.00 0.00 43.42 41.41 3kxb n LEU 61 CO 0.57 0.30 -0.26 -0.63 -1.33 0.00 0.00 177.39 176.04 3kxb s ILE 62 N -2.70 4.77 0.29 -0.08 1.01 -1.26 -5.06 121.20 118.17 3kxb s ILE 62 Ca 0.15 -0.07 -0.29 0.00 0.00 0.00 0.00 60.65 60.43 3kxb s ILE 62 Cb 0.17 -3.04 -0.13 0.00 0.01 0.00 0.00 42.46 39.48 3kxb s ILE 62 CO 0.68 0.61 1.30 0.54 0.00 0.00 0.00 174.94 178.07 3kxb n ARG 63 N 2.10 1.99 0.32 2.79 5.12 -1.26 -4.91 116.66 122.80 3kxb n ARG 63 Ca -0.19 0.70 -0.16 0.00 -1.93 0.00 0.00 57.85 56.27 3kxb n ARG 63 Cb 0.54 -2.29 -0.08 0.00 -1.16 0.00 0.00 32.46 29.47 3kxb n ARG 63 CO 0.00 0.00 0.00 0.87 -1.93 0.00 0.00 177.63 176.57 3kxb h LYS 64 N 3.15 -0.78 -0.06 5.56 1.57 -1.97 -2.70 116.57 121.34 3kxb h LYS 64 Ca -0.45 0.05 0.01 0.00 -1.87 0.00 0.00 60.65 58.39 3kxb h LYS 64 Cb 1.29 0.18 -0.01 0.00 0.08 0.00 0.00 32.23 33.77 3kxb h LYS 64 CO 0.68 -0.47 0.01 1.25 -0.57 0.00 0.00 179.45 180.35 3kxb h LEU 65 N -0.97 0.00 -0.22 2.94 5.85 -1.99 -2.39 115.31 118.52 3kxb h LEU 65 Ca -0.08 0.01 0.03 0.00 0.84 0.00 0.00 57.88 58.68 3kxb h LEU 65 Cb 0.67 0.01 -0.03 0.00 0.37 0.00 0.00 40.66 41.68 3kxb h LEU 65 CO 0.14 0.01 0.05 1.55 -0.34 0.00 0.00 178.44 179.85 3kxb h PRO 66 N 0.04 0.14 -0.91 5.25 0.13 -1.97 -0.72 132.00 133.96 3kxb h PRO 66 Ca 0.03 -0.01 0.26 0.00 -0.87 0.00 0.00 66.00 65.40 3kxb h PRO 66 Cb 0.02 -0.03 -0.04 0.00 0.13 0.00 0.00 31.00 31.08 3kxb h PRO 66 CO -0.04 0.09 0.65 0.35 -0.23 0.00 0.00 178.00 178.82 3kxb h PHE 67 N 0.14 0.11 0.00 1.56 3.57 -1.12 -3.00 116.94 118.20 3kxb h PHE 67 Ca 0.10 0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.57 3kxb h PHE 67 Cb 0.09 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 38.79 3kxb h PHE 67 CO -0.14 0.02 -1.04 0.37 -2.23 0.00 0.00 178.31 175.29 3kxb h GLN 68 N 0.07 0.00 0.37 1.11 4.15 -0.64 -2.80 115.11 117.37 3kxb h GLN 68 Ca 0.44 0.00 -0.02 0.00 0.77 0.00 0.00 58.65 59.85 3kxb h GLN 68 Cb 1.64 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.34 3kxb h GLN 68 CO -0.04 0.06 -0.18 0.00 -1.93 0.00 0.00 178.83 176.74 3kxb h ARG 69 N 0.00 -0.48 0.00 1.69 3.08 -1.37 -2.78 114.38 114.52 3kxb h ARG 69 Ca -0.03 0.03 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3kxb h ARG 69 Cb 1.11 0.11 0.00 0.00 0.08 0.00 0.00 29.97 31.27 3kxb h ARG 69 CO 0.01 -0.24 0.00 -0.11 -1.07 0.00 0.00 179.97 178.56 3kxb n LEU 70 N -5.11 0.00 0.03 3.04 7.94 -1.24 0.40 117.00 122.06 3kxb n LEU 70 Ca -0.07 0.00 -0.08 0.00 -1.11 0.00 0.00 56.01 54.75 3kxb n LEU 70 Cb 0.23 0.00 -0.06 0.00 0.53 0.00 0.00 43.42 44.13 3kxb n LEU 70 CO 0.19 0.00 0.25 0.58 -1.11 0.00 0.00 177.39 177.30 3kxb h VAL 71 N 0.00 0.59 -0.64 1.96 2.07 -1.57 -3.28 116.25 115.38 3kxb h VAL 71 Ca 0.00 -1.18 0.04 0.00 0.82 0.00 0.00 66.70 66.38 3kxb h VAL 71 Cb 0.00 1.05 -0.05 0.00 -1.52 0.00 0.00 31.29 30.77 3kxb h VAL 71 CO 0.00 0.17 0.37 0.03 0.02 0.00 0.00 177.57 178.16 3kxb h ARG 72 N -0.97 0.68 0.49 1.57 3.08 0.80 0.47 114.38 120.50 3kxb h ARG 72 Ca -0.02 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 59.97 3kxb h ARG 72 Cb 0.43 -0.15 0.00 0.00 0.08 0.00 0.00 29.97 30.33 3kxb h ARG 72 CO 0.03 0.45 -0.23 1.49 -1.07 0.00 0.00 179.97 180.64 3kxb h GLU 73 N 0.71 -0.63 -0.20 0.04 4.81 0.75 0.46 114.58 120.52 3kxb h GLU 73 Ca 0.27 0.04 0.01 0.00 -0.13 0.00 0.00 59.36 59.56 3kxb h GLU 73 Cb 0.11 0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.61 3kxb h GLU 73 CO -0.14 -0.41 0.09 0.82 -0.73 0.00 0.00 179.01 178.64 3kxb h ILE 74 N -0.67 0.98 -0.80 2.32 2.04 -1.60 -2.33 117.51 117.45 3kxb h ILE 74 Ca -0.07 -0.07 0.08 0.00 1.00 0.00 0.00 64.86 65.80 3kxb h ILE 74 Cb 0.51 0.77 -0.07 0.00 -0.74 0.00 0.00 36.82 37.29 3kxb h ILE 74 CO 0.11 0.04 0.47 0.00 0.00 0.00 0.00 178.15 178.76 3kxb h ALA 75 N 1.11 1.12 -0.87 1.87 0.00 -0.75 -2.24 119.26 119.50 3kxb h ALA 75 Ca 0.08 0.02 0.02 0.00 0.00 0.00 0.00 54.91 55.03 3kxb h ALA 75 Cb 0.03 -0.16 -0.05 0.00 0.00 0.00 0.00 17.79 17.62 3kxb h ALA 75 CO -0.07 0.14 0.58 0.37 0.00 0.00 0.00 179.25 180.27 3kxb h GLN 76 N 0.82 1.12 0.00 0.00 4.15 0.43 -0.69 115.11 120.93 3kxb h GLN 76 Ca 0.37 -0.07 0.00 0.00 0.77 0.00 0.00 58.65 59.72 3kxb h GLN 76 Cb 0.27 -0.25 0.00 0.00 0.21 0.00 0.00 27.48 27.71 3kxb h GLN 76 CO -0.21 0.74 0.00 -0.44 -1.93 0.00 0.00 178.83 176.99 3kxb h ASP 77 N 1.15 0.00 0.06 -0.69 3.32 -0.89 -2.86 116.42 116.51 3kxb h ASP 77 Ca 0.33 0.00 -0.23 0.00 0.02 0.00 0.00 57.03 57.15 3kxb h ASP 77 Cb -0.09 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.45 3kxb h ASP 77 CO -0.08 0.00 -1.22 -0.26 -1.72 0.00 0.00 179.24 175.96 3kxb h PHE 78 N 0.00 0.24 -2.46 4.55 0.05 -1.12 -3.48 116.94 114.72 3kxb h PHE 78 Ca 0.00 -0.18 -0.08 0.00 3.82 0.00 0.00 57.97 61.54 3kxb h PHE 78 Cb 0.48 -0.01 -0.25 0.00 2.00 0.00 0.00 35.95 38.17 3kxb h PHE 78 CO 0.00 1.48 -0.20 0.21 -0.18 0.00 0.00 178.31 179.62 3kxb s LYS 79 N -2.41 0.49 0.54 1.51 2.36 -0.38 -5.13 119.74 116.71 3kxb s LYS 79 Ca -0.23 0.90 -0.06 0.00 -2.55 0.00 0.00 55.97 54.03 3kxb s LYS 79 Cb 0.04 0.04 -0.02 0.00 -1.05 0.00 0.00 37.83 36.84 3kxb s LYS 79 CO 0.70 -0.15 0.86 0.95 1.55 0.00 0.00 175.35 179.25 3kxb s THR 80 N 1.39 4.42 -0.91 3.43 -4.23 -1.24 -4.04 115.64 114.46 3kxb s THR 80 Ca -0.09 0.20 0.00 0.00 -1.18 0.00 0.00 61.69 60.62 3kxb s THR 80 Cb -0.07 -3.71 0.00 0.00 1.34 0.00 0.00 72.50 70.06 3kxb s THR 80 CO -0.14 -0.74 0.00 0.47 -0.54 0.00 0.00 174.62 173.67 3kxb n ASP 81 N -2.44 -3.99 -4.82 3.99 9.92 -1.26 -5.02 116.55 112.93 3kxb n ASP 81 Ca 0.03 0.20 -0.36 0.00 -0.53 0.00 0.00 54.79 54.13 3kxb n ASP 81 Cb 0.56 -2.31 -0.06 0.00 -0.64 0.00 0.00 41.12 38.67 3kxb n ASP 81 CO 0.00 0.00 0.00 -0.76 0.13 0.00 0.00 177.20 176.57 3kxb s LEU 82 N -2.00 4.34 0.30 0.64 1.43 -1.26 -5.08 118.68 117.05 3kxb s LEU 82 Ca 0.00 1.37 0.09 0.00 -1.03 0.00 0.00 54.13 54.56 3kxb s LEU 82 Cb 0.00 -3.54 -0.04 0.00 0.03 0.00 0.00 46.19 42.63 3kxb s LEU 82 CO 0.00 0.04 0.05 -0.13 0.23 0.00 0.00 176.35 176.54 3kxb s ARG 83 N -1.98 2.29 -0.03 1.70 0.52 -1.26 -5.07 118.95 115.12 3kxb s ARG 83 Ca 0.42 -1.52 0.02 0.00 -0.52 0.00 0.00 55.73 54.14 3kxb s ARG 83 Cb -0.16 -2.13 0.01 0.00 0.52 0.00 0.00 34.95 33.18 3kxb s ARG 83 CO 0.21 0.24 -0.09 -0.06 0.02 0.00 0.00 175.30 175.61 3kxb s PHE 84 N -2.39 1.04 0.44 -0.53 0.40 -1.26 -5.12 117.98 110.56 3kxb s PHE 84 Ca 0.34 -0.29 -0.24 0.00 -0.60 0.00 0.00 56.93 56.15 3kxb s PHE 84 Cb -0.04 -0.76 -0.08 0.00 0.51 0.00 0.00 43.02 42.65 3kxb s PHE 84 CO 0.21 -0.14 1.15 -0.65 0.70 0.00 0.00 175.22 176.50 3kxb s GLN 85 N 0.33 3.88 0.43 0.44 -0.21 -1.26 -4.89 119.66 118.37 3kxb s GLN 85 Ca -0.06 1.76 0.11 0.00 0.02 0.00 0.00 55.36 57.20 3kxb s GLN 85 Cb -0.10 -2.49 0.95 0.00 1.00 0.00 0.00 33.01 32.37 3kxb s GLN 85 CO 0.01 -0.45 2.02 0.66 -2.12 0.00 0.00 175.29 175.41 3kxb h SER 86 N 2.24 0.20 1.16 5.90 4.64 -2.00 -0.61 113.55 125.08 3kxb h SER 86 Ca -0.49 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 60.81 3kxb h SER 86 Cb 1.24 -0.05 0.00 0.00 -0.31 0.00 0.00 62.40 63.28 3kxb h SER 86 CO 0.61 0.26 0.00 0.77 -0.87 0.00 0.00 176.83 177.59 3kxb h SER 87 N 0.22 0.00 0.07 4.97 4.64 -1.99 -2.26 113.55 119.20 3kxb h SER 87 Ca 0.05 0.00 -0.21 0.00 -0.47 0.00 0.00 61.79 61.16 3kxb h SER 87 Cb 0.17 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.27 3kxb h SER 87 CO 0.00 0.00 -0.79 0.00 -0.87 0.00 0.00 176.83 175.17 3kxb h ALA 88 N 2.09 0.42 -0.29 5.18 0.00 -1.47 -1.37 119.26 123.82 3kxb h ALA 88 Ca 0.00 -0.62 -0.13 0.00 0.00 0.00 0.00 54.91 54.16 3kxb h ALA 88 Cb 0.58 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 3kxb h ALA 88 CO 0.00 0.73 -0.35 0.28 0.00 0.00 0.00 179.25 179.91 3kxb h VAL 89 N 0.40 1.29 -0.33 0.00 2.07 -1.27 -2.28 116.25 116.12 3kxb h VAL 89 Ca -0.05 -1.49 -0.13 0.00 0.82 0.00 0.00 66.70 65.85 3kxb h VAL 89 Cb 1.40 1.44 -0.01 0.00 -1.52 0.00 0.00 31.29 32.60 3kxb h VAL 89 CO 0.15 0.48 -0.33 0.24 0.02 0.00 0.00 177.57 178.12 3kxb h MET 90 N 0.54 0.74 -0.67 1.57 2.86 -1.36 -2.04 114.93 116.58 3kxb h MET 90 Ca 0.06 -0.35 -0.03 0.00 -2.06 0.00 0.00 59.70 57.31 3kxb h MET 90 Cb 0.85 -0.01 -0.03 0.00 0.06 0.00 0.00 31.60 32.47 3kxb h MET 90 CO 0.07 0.97 0.29 0.00 1.06 0.00 0.00 176.91 179.31 3kxb h ALA 91 N 1.00 0.87 -0.49 6.32 0.00 -1.08 -0.36 119.26 125.52 3kxb h ALA 91 Ca 0.07 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.76 3kxb h ALA 91 Cb 0.87 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.37 3kxb h ALA 91 CO 0.08 0.46 0.08 -0.07 0.00 0.00 0.00 179.25 179.80 3kxb h LEU 92 N 0.94 0.72 -0.23 0.00 3.38 -1.22 -0.92 115.31 117.98 3kxb h LEU 92 Ca 0.23 -0.14 -0.14 0.00 0.09 0.00 0.00 57.88 57.92 3kxb h LEU 92 Cb 0.17 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.73 3kxb h LEU 92 CO -0.02 0.73 -0.41 -0.61 0.09 0.00 0.00 178.44 178.22 3kxb h GLN 93 N 0.73 0.68 -0.84 1.13 4.15 -0.94 0.77 115.11 120.80 3kxb h GLN 93 Ca 0.16 -0.43 -0.01 0.00 0.77 0.00 0.00 58.65 59.14 3kxb h GLN 93 Cb 0.33 0.05 -0.04 0.00 0.21 0.00 0.00 27.48 28.03 3kxb h GLN 93 CO 0.00 1.05 0.47 0.93 -1.93 0.00 0.00 178.83 179.35 3kxb h GLU 94 N 0.39 1.16 -0.21 1.69 4.39 -0.86 -0.74 114.58 120.40 3kxb h GLU 94 Ca 0.01 -0.13 -0.18 0.00 0.34 0.00 0.00 59.36 59.40 3kxb h GLU 94 Cb 1.01 -0.23 -0.00 0.00 -0.10 0.00 0.00 28.75 29.43 3kxb h GLU 94 CO 0.09 0.85 -0.58 0.00 -1.16 0.00 0.00 179.01 178.21 3kxb h ALA 95 N 1.25 0.57 -0.35 3.43 0.00 -1.07 -2.22 119.26 120.87 3kxb h ALA 95 Ca 0.30 -0.53 -0.16 0.00 0.00 0.00 0.00 54.91 54.52 3kxb h ALA 95 Cb 0.02 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.73 3kxb h ALA 95 CO -0.05 0.69 -0.39 0.77 0.00 0.00 0.00 179.25 180.27 3kxb h SER 96 N 0.52 0.95 -0.01 0.00 0.02 -0.52 -1.58 113.55 112.92 3kxb h SER 96 Ca 0.00 -0.48 -0.12 0.00 -0.84 0.00 0.00 61.79 60.35 3kxb h SER 96 Cb 1.16 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 63.42 3kxb h SER 96 CO 0.12 1.23 -0.36 -0.33 -1.14 0.00 0.00 176.83 176.35 3kxb h GLU 97 N 0.68 0.50 -0.51 3.45 5.08 -1.18 -0.76 114.58 121.84 3kxb h GLU 97 Ca 0.05 -0.23 -0.13 0.00 -1.00 0.00 0.00 59.36 58.05 3kxb h GLU 97 Cb 0.98 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.21 3kxb h GLU 97 CO 0.09 0.79 -0.18 0.00 -1.00 0.00 0.00 179.01 178.71 3kxb h ALA 98 N 1.20 0.72 -0.39 3.43 0.00 -1.27 -1.22 119.26 121.72 3kxb h ALA 98 Ca 0.04 -0.38 -0.03 0.00 0.00 0.00 0.00 54.91 54.54 3kxb h ALA 98 Cb 0.82 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.42 3kxb h ALA 98 CO 0.07 0.68 0.13 -0.92 0.00 0.00 0.00 179.25 179.20 3kxb h TYR 99 N 0.88 0.63 -0.45 0.00 3.20 -1.08 -2.08 116.97 118.07 3kxb h TYR 99 Ca 0.12 -0.06 -0.10 0.00 3.14 0.00 0.00 58.73 61.83 3kxb h TYR 99 Cb 0.76 -0.18 -0.01 0.00 1.54 0.00 0.00 36.73 38.83 3kxb h TYR 99 CO 0.05 0.59 -0.10 -0.07 -1.64 0.00 0.00 178.16 176.99 3kxb h LEU 100 N 0.49 0.86 -0.24 2.82 3.38 -0.94 -1.00 115.31 120.67 3kxb h LEU 100 Ca 0.13 -0.36 0.01 0.00 0.09 0.00 0.00 57.88 57.75 3kxb h LEU 100 Cb 0.25 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.75 3kxb h LEU 100 CO -0.00 1.02 0.13 0.58 0.09 0.00 0.00 178.44 180.26 3kxb h VAL 101 N 0.69 1.02 -0.07 1.22 2.07 -1.19 0.07 116.25 120.05 3kxb h VAL 101 Ca 0.11 -0.10 -0.05 0.00 0.82 0.00 0.00 66.70 67.48 3kxb h VAL 101 Cb 0.64 0.71 -0.01 0.00 -1.52 0.00 0.00 31.29 31.11 3kxb h VAL 101 CO 0.04 0.05 -0.20 0.00 0.02 0.00 0.00 177.57 177.48 3kxb h ALA 102 N 1.11 1.53 -0.37 1.67 0.00 -1.26 -1.57 119.26 120.37 3kxb h ALA 102 Ca 0.10 -0.23 -0.16 0.00 0.00 0.00 0.00 54.91 54.62 3kxb h ALA 102 Cb 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 3kxb h ALA 102 CO -0.05 0.34 -0.40 1.25 0.00 0.00 0.00 179.25 180.39 3kxb h LEU 103 N 0.11 0.98 -1.06 0.00 5.85 -0.42 -2.90 115.31 117.88 3kxb h LEU 103 Ca 0.02 -0.46 -0.08 0.00 0.84 0.00 0.00 57.88 58.20 3kxb h LEU 103 Cb 0.43 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 41.17 3kxb h LEU 103 CO 0.03 1.26 -0.23 -0.26 -0.34 0.00 0.00 178.44 178.89 3kxb h PHE 104 N 0.75 0.43 -0.08 1.25 0.05 -0.37 0.08 116.94 119.05 3kxb h PHE 104 Ca 0.06 -0.08 0.02 0.00 3.82 0.00 0.00 57.97 61.78 3kxb h PHE 104 Cb 1.00 -0.11 -0.02 0.00 2.00 0.00 0.00 35.95 38.82 3kxb h PHE 104 CO 0.06 0.60 -0.04 0.93 -0.18 0.00 0.00 178.31 179.68 3kxb h GLU 105 N 0.35 -0.04 -0.54 1.51 5.08 -1.19 0.44 114.58 120.19 3kxb h GLU 105 Ca 0.06 0.00 -0.06 0.00 -1.00 0.00 0.00 59.36 58.36 3kxb h GLU 105 Cb 0.61 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.84 3kxb h GLU 105 CO 0.04 -0.02 0.11 -0.44 -1.00 0.00 0.00 179.01 177.70 3kxb h ASP 106 N -0.04 0.80 -0.45 1.42 3.32 -1.27 -1.57 116.42 118.63 3kxb h ASP 106 Ca 0.05 -0.15 -0.05 0.00 0.02 0.00 0.00 57.03 56.89 3kxb h ASP 106 Cb 0.11 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 39.43 3kxb h ASP 106 CO -0.11 0.80 0.08 0.74 -1.72 0.00 0.00 179.24 179.03 3kxb h THR 107 N 0.81 1.24 -0.60 0.35 2.02 -0.49 -1.78 112.91 114.47 3kxb h THR 107 Ca 0.17 -0.88 0.03 0.00 0.77 0.00 0.00 66.41 66.51 3kxb h THR 107 Cb 0.33 0.95 -0.04 0.00 -1.74 0.00 0.00 68.15 67.65 3kxb h THR 107 CO 0.00 0.31 0.36 -1.13 0.37 0.00 0.00 175.52 175.43 3kxb h ASN 108 N 0.60 0.57 -0.31 4.18 -1.24 0.40 -1.00 115.58 118.79 3kxb h ASN 108 Ca 0.14 0.01 -0.04 0.00 0.71 0.00 0.00 56.30 57.12 3kxb h ASN 108 Cb 0.37 -0.11 -0.02 0.00 0.73 0.00 0.00 38.32 39.29 3kxb h ASN 108 CO 0.01 0.39 0.08 -0.07 -1.29 0.00 0.00 177.43 176.55 3kxb h LEU 109 N 0.69 0.53 -0.48 0.34 3.38 -0.97 -1.50 115.31 117.30 3kxb h LEU 109 Ca 0.25 -0.08 -0.16 0.00 0.09 0.00 0.00 57.88 57.98 3kxb h LEU 109 Cb 0.06 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.67 3kxb h LEU 109 CO -0.12 0.54 -0.46 0.00 0.09 0.00 0.00 178.44 178.50 3kxb h ALA 111 N 0.89 0.07 -0.90 0.00 0.00 -0.91 -2.76 119.26 115.65 3kxb h ALA 111 Ca 0.04 -0.16 0.10 0.00 0.00 0.00 0.00 54.91 54.88 3kxb h ALA 111 Cb 1.02 -0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.72 3kxb h ALA 111 CO 0.10 -0.26 0.58 0.82 0.00 0.00 0.00 179.25 180.48 3kxb h ILE 112 N -0.19 0.96 -0.63 0.00 2.04 -1.26 0.17 117.51 118.59 3kxb h ILE 112 Ca 0.01 -0.31 0.04 0.00 1.00 0.00 0.00 64.86 65.61 3kxb h ILE 112 Cb 0.32 -0.01 -0.04 0.00 -0.74 0.00 0.00 36.82 36.36 3kxb h ILE 112 CO 0.00 0.16 0.42 -0.74 0.00 0.00 0.00 178.15 177.99 3kxb h HIS 113 N 0.89 0.70 -0.24 1.37 2.76 -1.04 0.20 115.15 119.78 3kxb h HIS 113 Ca 0.42 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.61 3kxb h HIS 113 Cb 0.42 -0.23 0.00 0.00 1.55 0.00 0.00 27.41 29.15 3kxb h HIS 113 CO -0.00 0.40 0.00 0.00 -1.30 0.00 0.00 177.93 177.03 3kxb n ALA 114 N -2.46 2.69 -3.04 5.26 0.00 0.52 -4.89 120.51 118.59 3kxb n ALA 114 Ca 0.08 -0.56 -0.22 0.00 0.00 0.00 0.00 53.44 52.74 3kxb n ALA 114 Cb 0.16 -1.01 0.04 0.00 0.00 0.00 0.00 19.45 18.64 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 0.26 -4.99 -4.56 0.00 5.02 0.70 -5.01 118.16 109.57 3kxb n LYS 115 Ca 0.09 0.86 -0.26 0.00 -2.02 0.00 0.00 58.31 56.98 3kxb n LYS 115 Cb 0.38 -5.65 -0.11 0.00 -0.02 0.00 0.00 35.03 29.63 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 -5.71 1.86 0.00 1.97 0.52 -0.80 -5.00 118.95 111.79 3kxb s ARG 116 Ca 0.32 -1.99 0.00 0.00 -0.52 0.00 0.00 55.73 53.54 3kxb s ARG 116 Cb -0.14 -1.67 0.00 0.00 0.52 0.00 0.00 34.95 33.66 3kxb s ARG 116 CO 0.39 0.08 0.00 1.33 0.02 0.00 0.00 175.30 177.12 3kxb n VAL 117 N -0.84 0.00 -2.75 3.52 0.24 -1.26 -3.38 118.33 113.85 3kxb n VAL 117 Ca -0.05 -0.16 -0.42 0.00 -2.04 0.00 0.00 64.34 61.66 3kxb n VAL 117 Cb 0.65 0.65 -0.03 0.00 -1.47 0.00 0.00 33.84 33.63 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 -1.43 4.79 0.09 3.34 -1.32 -1.26 -5.01 115.64 114.84 3kxb s THR 118 Ca 0.00 1.88 -0.30 0.00 -1.21 0.00 0.00 61.69 62.06 3kxb s THR 118 Cb 0.00 -4.25 -0.06 0.00 -1.51 0.00 0.00 72.50 66.68 3kxb s THR 118 CO 0.00 -0.05 1.17 0.27 -2.21 0.00 0.00 174.62 173.81 3kxb s ILE 119 N 2.46 3.99 0.40 5.08 -4.36 -1.26 -4.87 121.20 122.63 3kxb s ILE 119 Ca 0.43 1.49 0.08 0.00 -0.26 0.00 0.00 60.65 62.39 3kxb s ILE 119 Cb -0.17 -3.96 -0.06 0.00 1.25 0.00 0.00 42.46 39.52 3kxb s ILE 119 CO 0.12 0.15 0.07 -0.04 0.24 0.00 0.00 174.94 175.48 3kxb s MET 120 N 0.68 2.07 0.43 0.37 -1.94 -1.26 -5.03 119.30 114.63 3kxb s MET 120 Ca 0.56 -1.94 0.17 0.00 -1.71 0.00 0.00 55.69 52.77 3kxb s MET 120 Cb -0.29 -1.82 1.08 0.00 2.01 0.00 0.00 34.83 35.81 3kxb s MET 120 CO 0.31 -0.04 1.90 -1.35 -0.01 0.00 0.00 175.02 175.83 3kxb h PRO 121 N 1.66 0.38 0.00 2.03 0.11 -2.00 0.88 132.00 135.06 3kxb h PRO 121 Ca -0.43 -0.02 -0.00 0.00 0.11 0.00 0.00 66.00 65.65 3kxb h PRO 121 Cb 1.25 -0.09 -0.00 0.00 0.11 0.00 0.00 31.00 32.27 3kxb h PRO 121 CO 0.74 0.25 -0.02 1.57 -0.21 0.00 0.00 178.00 180.33 3kxb h LYS 122 N 0.39 0.00 -0.03 1.05 2.10 -1.98 -0.46 116.57 117.64 3kxb h LYS 122 Ca 0.40 0.00 -0.10 0.00 -2.00 0.00 0.00 60.65 58.96 3kxb h LYS 122 Cb 0.99 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 32.32 3kxb h LYS 122 CO -0.13 0.02 -0.36 -0.44 -2.00 0.00 0.00 179.45 176.54 3kxb h ASP 123 N 0.00 0.37 -0.63 7.07 3.32 -1.17 -0.94 116.42 124.44 3kxb h ASP 123 Ca -0.00 -0.71 0.01 0.00 0.02 0.00 0.00 57.03 56.35 3kxb h ASP 123 Cb 0.46 -0.11 -0.03 0.00 0.22 0.00 0.00 39.33 39.86 3kxb h ASP 123 CO 0.00 1.02 0.42 0.40 -1.72 0.00 0.00 179.24 179.36 3kxb h ILE 124 N -0.25 1.16 -0.08 0.35 2.04 -1.32 -0.95 117.51 118.46 3kxb h ILE 124 Ca -0.03 -0.29 -0.19 0.00 1.00 0.00 0.00 64.86 65.34 3kxb h ILE 124 Cb 1.05 0.23 -0.00 0.00 -0.74 0.00 0.00 36.82 37.36 3kxb h ILE 124 CO 0.07 0.16 -0.76 1.56 0.00 0.00 0.00 178.15 179.18 3kxb h GLN 125 N 0.85 0.44 -0.11 2.37 4.20 -1.03 -2.21 115.11 119.62 3kxb h GLN 125 Ca 0.23 -0.37 -0.03 0.00 0.06 0.00 0.00 58.65 58.54 3kxb h GLN 125 Cb -0.10 0.08 -0.00 0.00 0.30 0.00 0.00 27.48 27.76 3kxb h GLN 125 CO -0.05 1.01 -0.06 1.25 -0.67 0.00 0.00 178.83 180.31 3kxb h LEU 126 N 0.29 0.23 -0.97 1.46 5.85 -0.74 -1.42 115.31 120.02 3kxb h LEU 126 Ca -0.04 -0.42 0.10 0.00 0.84 0.00 0.00 57.88 58.35 3kxb h LEU 126 Cb 1.34 -0.06 -0.08 0.00 0.37 0.00 0.00 40.66 42.23 3kxb h LEU 126 CO 0.13 0.61 0.61 0.00 -0.34 0.00 0.00 178.44 179.45 3kxb h ALA 127 N 0.63 1.41 -0.00 1.25 0.00 -1.17 -0.55 119.26 120.84 3kxb h ALA 127 Ca 0.02 0.01 -0.19 0.00 0.00 0.00 0.00 54.91 54.75 3kxb h ALA 127 Cb 0.52 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 3kxb h ALA 127 CO 0.02 0.28 -0.83 0.00 0.00 0.00 0.00 179.25 178.71 3kxb h ARG 128 N 1.02 0.16 -0.21 0.00 3.08 -1.32 -1.85 114.38 115.26 3kxb h ARG 128 Ca 0.46 -0.17 -0.04 0.00 0.07 0.00 0.00 59.98 60.30 3kxb h ARG 128 Cb 0.36 0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.44 3kxb h ARG 128 CO -0.23 0.90 -0.03 -0.09 -1.07 0.00 0.00 179.97 179.45 3kxb h ARG 129 N 0.09 0.40 -0.78 0.04 2.43 -0.43 -1.69 114.38 114.44 3kxb h ARG 129 Ca -0.03 -0.14 -0.05 0.00 -0.81 0.00 0.00 59.98 58.94 3kxb h ARG 129 Cb 1.44 -0.03 -0.03 0.00 -0.42 0.00 0.00 29.97 30.93 3kxb h ARG 129 CO 0.12 0.62 0.28 0.82 -1.51 0.00 0.00 179.97 180.30 3kxb h ILE 130 N 0.14 1.26 0.00 1.20 2.04 -1.10 -1.45 117.51 119.60 3kxb h ILE 130 Ca 0.06 -0.87 0.00 0.00 1.00 0.00 0.00 64.86 65.05 3kxb h ILE 130 Cb 0.46 0.37 0.00 0.00 -0.74 0.00 0.00 36.82 36.90 3kxb h ILE 130 CO 0.02 0.35 0.00 0.54 0.00 0.00 0.00 178.15 179.05 3kxb n ARG 131 N -4.27 0.01 -0.98 2.37 1.74 -0.70 -4.81 116.66 110.01 3kxb n ARG 131 Ca 0.07 0.38 0.00 0.00 -0.77 0.00 0.00 57.85 57.53 3kxb n ARG 131 Cb 0.21 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.15 3kxb n ARG 131 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kxb n GLY 132 N -0.85 0.19 0.48 -0.13 0.00 -0.54 -4.74 105.19 99.59 3kxb n GLY 132 Ca 0.02 0.00 0.35 0.00 0.00 0.00 0.00 46.02 46.39 3kxb n GLY 132 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3kxb h GLU 133 N 0.39 0.13 0.00 1.61 5.08 -1.79 -3.50 114.58 116.49 3kxb h GLU 133 Ca 0.00 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 3kxb h GLU 133 Cb 0.61 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.83 3kxb h GLU 133 CO 0.00 0.09 0.00 -2.13 -1.00 0.00 0.00 179.01 175.97