#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxb n HIS 18 N 0.00 -0.34 -0.29 -0.14 8.25 -1.26 -5.14 115.22 116.30 3kxb n HIS 18 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 3kxb n HIS 18 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 3kxb n HIS 18 CO 0.00 0.00 0.00 -2.13 0.64 0.00 0.00 176.34 174.85 3kxb n ARG 19 N 0.00 0.00 -3.47 -0.41 0.00 -1.26 -5.08 116.66 106.45 3kxb n ARG 19 Ca 0.00 0.15 -0.28 0.00 -0.00 0.00 0.00 57.85 57.72 3kxb n ARG 19 Cb 0.00 -0.14 -0.03 0.00 0.00 0.00 0.00 32.46 32.29 3kxb n ARG 19 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.63 177.84 3kxb s LYS 20 N -1.39 3.59 -0.13 -0.14 2.36 -1.26 -5.09 119.74 117.68 3kxb s LYS 20 Ca 0.00 -0.12 -0.27 0.00 -2.55 0.00 0.00 55.97 53.03 3kxb s LYS 20 Cb 0.00 -2.72 -0.02 0.00 -1.05 0.00 0.00 37.83 34.05 3kxb s LYS 20 CO 0.00 0.28 0.91 0.14 1.55 0.00 0.00 175.35 178.23 3kxb s VAL 21 N -2.01 4.85 -0.22 4.02 -7.23 -1.26 -5.03 120.40 113.52 3kxb s VAL 21 Ca 0.42 1.83 -0.20 0.00 -1.81 0.00 0.00 61.98 62.21 3kxb s VAL 21 Cb -0.11 -4.22 -0.02 0.00 0.56 0.00 0.00 36.38 32.59 3kxb s VAL 21 CO 0.30 0.04 0.61 -0.76 -0.31 0.00 0.00 175.10 174.98 3kxb s LEU 22 N 1.94 4.11 0.19 1.32 1.43 -1.26 -5.05 118.68 121.36 3kxb s LEU 22 Ca 0.43 0.76 -0.20 0.00 -1.03 0.00 0.00 54.13 54.10 3kxb s LEU 22 Cb -0.18 -2.85 0.04 0.00 0.03 0.00 0.00 46.19 43.24 3kxb s LEU 22 CO 0.16 -0.30 0.57 0.00 0.23 0.00 0.00 176.35 177.01 3kxb s ARG 23 N 2.11 1.39 -0.53 1.70 1.70 -1.26 -4.95 118.95 119.12 3kxb s ARG 23 Ca 0.27 -0.76 -0.14 0.00 -0.47 0.00 0.00 55.73 54.63 3kxb s ARG 23 Cb -0.16 0.55 0.02 0.00 -0.57 0.00 0.00 34.95 34.80 3kxb s ARG 23 CO 0.09 -0.60 0.31 -3.47 -1.08 0.00 0.00 175.30 170.55 3kxb n ASP 24 N -0.36 -1.90 -0.15 -2.89 2.03 -1.26 -4.82 116.55 107.20 3kxb n ASP 24 Ca -0.12 -0.58 0.11 0.00 0.52 0.00 0.00 54.79 54.72 3kxb n ASP 24 Cb 0.63 -0.72 0.10 0.00 -0.72 0.00 0.00 41.12 40.40 3kxb n ASP 24 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 3kxb n ASN 25 N -0.51 1.09 0.24 1.67 3.02 -1.26 -4.17 115.26 115.34 3kxb n ASN 25 Ca -0.06 -0.89 0.15 0.00 -0.03 0.00 0.00 54.58 53.75 3kxb n ASN 25 Cb 0.26 0.53 0.82 0.00 -0.61 0.00 0.00 39.78 40.78 3kxb n ASN 25 CO 0.00 0.00 0.00 -0.29 -2.62 0.00 0.00 177.26 174.35 3kxb h ILE 26 N 0.73 0.61 0.00 2.41 -0.00 -2.01 -2.69 117.51 116.56 3kxb h ILE 26 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 64.86 64.86 3kxb h ILE 26 Cb 0.56 0.93 0.00 0.00 -0.00 0.00 0.00 36.82 38.30 3kxb h ILE 26 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 178.15 178.15 3kxb n GLN 27 N -4.00 0.82 -0.23 2.19 1.13 -1.26 -3.81 117.38 112.23 3kxb n GLN 27 Ca -0.01 0.00 0.10 0.00 -1.94 0.00 0.00 57.00 55.15 3kxb n GLN 27 Cb 0.20 -1.21 0.26 0.00 0.11 0.00 0.00 30.24 29.59 3kxb n GLN 27 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3kxb n GLY 28 N 0.20 1.38 3.12 1.08 0.00 -1.02 -4.77 105.19 105.19 3kxb n GLY 28 Ca 0.00 -0.59 -0.37 0.00 0.00 0.00 0.00 46.02 45.06 3kxb n GLY 28 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3kxb s ILE 29 N -1.40 4.46 -0.55 -0.61 -4.36 -1.25 -4.97 121.20 112.52 3kxb s ILE 29 Ca 0.36 -3.85 -0.22 0.00 -0.26 0.00 0.00 60.65 56.68 3kxb s ILE 29 Cb 0.19 -3.76 0.05 0.00 1.25 0.00 0.00 42.46 40.20 3kxb s ILE 29 CO 0.26 -1.09 0.83 0.42 0.24 0.00 0.00 174.94 175.60 3kxb s THR 30 N -1.35 4.55 -2.00 8.37 -4.23 -1.26 -4.03 115.64 115.69 3kxb s THR 30 Ca 0.28 -0.08 0.03 0.00 -1.18 0.00 0.00 61.69 60.73 3kxb s THR 30 Cb -0.07 -4.48 0.08 0.00 1.34 0.00 0.00 72.50 69.37 3kxb s THR 30 CO -0.12 -1.05 0.52 2.29 -0.54 0.00 0.00 174.62 175.71 3kxb n LYS 31 N 7.04 0.33 0.00 3.99 -0.00 -1.26 0.40 118.16 128.66 3kxb n LYS 31 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.29 3kxb n LYS 31 Cb 0.46 -1.13 0.00 0.00 -0.00 0.00 0.00 35.03 34.37 3kxb n LYS 31 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.40 175.10 3kxb n PRO 32 N -0.63 0.00 -0.50 -1.58 -0.02 -1.26 -3.09 135.00 127.93 3kxb n PRO 32 Ca 0.02 0.26 0.39 0.00 -2.02 0.00 0.00 63.50 62.14 3kxb n PRO 32 Cb 0.01 -1.05 0.62 0.00 -0.02 0.00 0.00 33.50 33.05 3kxb n PRO 32 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kxb n ALA 33 N -0.88 1.36 -0.17 3.55 0.00 1.30 1.08 120.51 126.76 3kxb n ALA 33 Ca 0.00 0.59 -0.11 0.00 0.00 0.00 0.00 53.44 53.92 3kxb n ALA 33 Cb 0.00 -0.89 0.00 0.00 0.00 0.00 0.00 19.45 18.56 3kxb n ALA 33 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 3kxb h ILE 34 N 0.00 1.27 -0.30 0.00 2.04 -1.71 -2.19 117.51 116.63 3kxb h ILE 34 Ca 0.74 -1.24 -0.00 0.00 1.00 0.00 0.00 64.86 65.36 3kxb h ILE 34 Cb 2.75 1.04 -0.01 0.00 -0.74 0.00 0.00 36.82 39.85 3kxb h ILE 34 CO -0.15 0.43 0.18 0.03 0.00 0.00 0.00 178.15 178.64 3kxb h ARG 35 N 0.81 0.40 -0.73 2.37 2.47 6.23 -2.26 114.38 123.67 3kxb h ARG 35 Ca 0.13 -0.04 0.00 0.00 -1.26 0.00 0.00 59.98 58.81 3kxb h ARG 35 Cb 0.66 -0.08 -0.04 0.00 -1.65 0.00 0.00 29.97 28.86 3kxb h ARG 35 CO 0.05 0.32 0.47 0.00 0.56 0.00 0.00 179.97 181.36 3kxb h ARG 36 N 0.37 0.97 -0.57 0.04 3.08 -0.88 -0.42 114.38 116.97 3kxb h ARG 36 Ca 0.11 -0.07 -0.05 0.00 0.07 0.00 0.00 59.98 60.03 3kxb h ARG 36 Cb 0.02 -0.21 -0.03 0.00 0.08 0.00 0.00 29.97 29.83 3kxb h ARG 36 CO -0.02 0.65 0.14 -0.07 -1.07 0.00 0.00 179.97 179.60 3kxb h LEU 37 N 0.99 0.82 -0.86 3.04 3.38 -1.31 -1.63 115.31 119.73 3kxb h LEU 37 Ca 0.26 -0.15 -0.11 0.00 0.09 0.00 0.00 57.88 57.97 3kxb h LEU 37 Cb -0.09 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.43 3kxb h LEU 37 CO -0.05 0.80 -0.34 0.00 0.09 0.00 0.00 178.44 178.94 3kxb h ALA 38 N 1.31 1.03 -0.36 1.53 0.00 -0.75 -1.88 119.26 120.13 3kxb h ALA 38 Ca 0.18 -0.39 -0.02 0.00 0.00 0.00 0.00 54.91 54.68 3kxb h ALA 38 Cb 0.31 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 3kxb h ALA 38 CO -0.00 0.59 0.14 0.00 0.00 0.00 0.00 179.25 179.98 3kxb h ARG 39 N 0.37 0.54 0.00 0.00 2.47 -0.51 0.23 114.38 117.49 3kxb h ARG 39 Ca 0.04 -0.10 -0.02 0.00 -1.26 0.00 0.00 59.98 58.65 3kxb h ARG 39 Cb 0.78 -0.09 -0.00 0.00 -1.65 0.00 0.00 29.97 29.01 3kxb h ARG 39 CO 0.06 0.53 -0.08 -0.09 0.56 0.00 0.00 179.97 180.96 3kxb h ARG 40 N 0.44 0.00 -0.16 0.04 2.43 -1.05 0.26 114.38 116.34 3kxb h ARG 40 Ca 0.12 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.29 3kxb h ARG 40 Cb 0.20 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.75 3kxb h ARG 40 CO -0.01 0.08 0.00 0.41 -1.51 0.00 0.00 179.97 178.94 3kxb n GLY 41 N -1.25 -0.16 2.05 2.80 0.00 -0.71 -4.89 105.19 103.02 3kxb n GLY 41 Ca -0.03 -0.24 -0.01 0.00 0.00 0.00 0.00 46.02 45.75 3kxb n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kxb n GLY 42 N 0.88 0.48 3.73 -0.02 0.00 0.91 -5.03 105.19 106.13 3kxb n GLY 42 Ca 0.10 -0.54 -0.41 0.00 0.00 0.00 0.00 46.02 45.17 3kxb n GLY 42 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kxb s VAL 43 N -2.00 4.75 -0.22 1.61 1.01 0.75 -4.99 120.40 121.32 3kxb s VAL 43 Ca 0.00 1.84 -0.14 0.00 0.00 0.00 0.00 61.98 63.68 3kxb s VAL 43 Cb 0.00 -4.21 -0.18 0.00 0.00 0.00 0.00 36.38 31.98 3kxb s VAL 43 CO 0.00 0.28 0.03 1.17 0.00 0.00 0.00 175.10 176.58 3kxb n LYS 44 N 3.24 0.62 -4.97 2.72 4.81 -1.26 -4.35 118.16 118.96 3kxb n LYS 44 Ca 0.01 0.38 -0.28 0.00 -0.87 0.00 0.00 58.31 57.55 3kxb n LYS 44 Cb 0.50 -1.64 -0.16 0.00 0.02 0.00 0.00 35.03 33.75 3kxb n LYS 44 CO 0.00 0.00 0.00 1.03 1.17 0.00 0.00 177.40 179.60 3kxb s ARG 45 N -2.46 1.98 -0.14 1.64 1.81 -1.26 -5.12 118.95 115.40 3kxb s ARG 45 Ca -0.31 -0.70 0.02 0.00 -1.72 0.00 0.00 55.73 53.02 3kxb s ARG 45 Cb 0.09 -1.73 0.01 0.00 -0.45 0.00 0.00 34.95 32.87 3kxb s ARG 45 CO 0.60 0.30 -0.21 0.42 -0.68 0.00 0.00 175.30 175.73 3kxb s ILE 46 N -0.07 2.01 0.48 1.52 1.01 -1.26 -5.12 121.20 119.77 3kxb s ILE 46 Ca -0.03 -0.94 -0.22 0.00 0.00 0.00 0.00 60.65 59.46 3kxb s ILE 46 Cb -0.12 -1.78 -0.07 0.00 0.01 0.00 0.00 42.46 40.50 3kxb s ILE 46 CO 0.02 0.54 1.13 -0.55 0.00 0.00 0.00 174.94 176.09 3kxb s SER 47 N 0.89 6.13 0.60 3.58 0.15 -1.26 -4.93 113.70 118.88 3kxb s SER 47 Ca -0.05 2.21 0.30 0.00 0.70 0.00 0.00 55.95 59.11 3kxb s SER 47 Cb -0.15 -2.59 1.77 0.00 -1.71 0.00 0.00 66.02 63.34 3kxb s SER 47 CO -0.03 -0.94 2.15 1.23 1.20 0.00 0.00 173.24 176.85 3kxb h GLY 48 N 1.84 0.00 1.54 9.45 0.00 -2.05 -1.75 103.07 112.10 3kxb h GLY 48 Ca -0.49 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.84 3kxb h GLY 48 CO 0.59 0.00 -0.08 1.04 0.00 0.00 0.00 176.54 178.09 3kxb n LEU 49 N -3.70 0.15 -0.08 3.11 4.77 -1.26 -4.00 117.00 116.00 3kxb n LEU 49 Ca -0.00 0.28 0.01 0.00 -0.03 0.00 0.00 56.01 56.27 3kxb n LEU 49 Cb 0.25 -0.35 0.31 0.00 -2.33 0.00 0.00 43.42 41.29 3kxb n LEU 49 CO 0.26 0.03 1.10 0.40 -1.33 0.00 0.00 177.39 177.85 3kxb h ILE 50 N 0.11 1.17 -0.25 -0.08 1.08 -1.69 -2.95 117.51 114.90 3kxb h ILE 50 Ca 0.00 -0.48 0.00 0.00 -0.39 0.00 0.00 64.86 63.99 3kxb h ILE 50 Cb 0.41 0.52 -0.01 0.00 -3.07 0.00 0.00 36.82 34.67 3kxb h ILE 50 CO 0.00 0.20 0.16 1.88 -0.69 0.00 0.00 178.15 179.70 3kxb h TYR 51 N 0.71 0.31 -0.36 1.37 -1.99 -1.79 0.51 116.97 115.74 3kxb h TYR 51 Ca 0.18 0.01 -0.15 0.00 2.00 0.00 0.00 58.73 60.77 3kxb h TYR 51 Cb 0.07 -0.11 -0.01 0.00 2.00 0.00 0.00 36.73 38.69 3kxb h TYR 51 CO 0.01 0.20 -0.37 0.93 -0.00 0.00 0.00 178.16 178.93 3kxb h GLU 52 N 0.33 0.84 -0.58 4.88 4.39 -1.83 -2.01 114.58 120.60 3kxb h GLU 52 Ca 0.09 -0.42 0.00 0.00 0.34 0.00 0.00 59.36 59.37 3kxb h GLU 52 Cb -0.03 0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 28.59 3kxb h GLU 52 CO -0.02 1.06 0.38 1.49 -1.16 0.00 0.00 179.01 180.76 3kxb h GLU 53 N 0.69 0.77 -0.67 2.33 4.57 -1.32 -1.91 114.58 119.03 3kxb h GLU 53 Ca 0.06 -0.05 -0.07 0.00 -1.18 0.00 0.00 59.36 58.12 3kxb h GLU 53 Cb 0.93 -0.17 -0.03 0.00 -0.16 0.00 0.00 28.75 29.32 3kxb h GLU 53 CO 0.09 0.52 0.15 1.15 -1.18 0.00 0.00 179.01 179.73 3kxb h THR 54 N 0.79 1.26 -0.77 0.32 2.02 -0.79 -1.59 112.91 114.14 3kxb h THR 54 Ca 0.21 -0.98 -0.01 0.00 0.77 0.00 0.00 66.41 66.40 3kxb h THR 54 Cb -0.08 0.58 -0.04 0.00 -1.74 0.00 0.00 68.15 66.88 3kxb h THR 54 CO -0.04 0.37 0.43 0.03 0.37 0.00 0.00 175.52 176.67 3kxb h ARG 55 N 1.03 1.08 -0.86 6.66 3.08 -1.07 0.42 114.38 124.71 3kxb h ARG 55 Ca 0.21 -0.12 -0.01 0.00 0.07 0.00 0.00 59.98 60.12 3kxb h ARG 55 Cb 0.39 -0.21 -0.04 0.00 0.08 0.00 0.00 29.97 30.18 3kxb h ARG 55 CO 0.01 0.80 0.49 0.78 -1.07 0.00 0.00 179.97 180.97 3kxb h GLY 56 N 1.07 1.27 1.08 0.04 0.00 -0.73 -0.28 103.07 105.52 3kxb h GLY 56 Ca 0.27 -0.55 -0.14 0.00 0.00 0.00 0.00 47.33 46.91 3kxb h GLY 56 CO -0.04 0.53 -0.31 -2.08 0.00 0.00 0.00 176.54 174.63 3kxb h VAL 57 N 1.19 1.28 -0.25 4.60 2.07 -0.70 -2.49 116.25 121.95 3kxb h VAL 57 Ca 0.31 -1.48 -0.06 0.00 0.82 0.00 0.00 66.70 66.28 3kxb h VAL 57 Cb -0.01 1.37 -0.01 0.00 -1.52 0.00 0.00 31.29 31.12 3kxb h VAL 57 CO -0.05 0.49 -0.12 0.25 0.02 0.00 0.00 177.57 178.16 3kxb h LEU 58 N 0.69 0.39 -0.22 2.57 6.46 -0.60 -1.31 115.31 123.30 3kxb h LEU 58 Ca 0.07 -0.09 -0.03 0.00 -0.12 0.00 0.00 57.88 57.71 3kxb h LEU 58 Cb 0.90 -0.10 -0.01 0.00 -0.73 0.00 0.00 40.66 40.71 3kxb h LEU 58 CO 0.08 0.55 0.04 0.50 -0.62 0.00 0.00 178.44 178.99 3kxb h LYS 59 N 0.38 0.36 -0.40 1.25 3.64 -0.86 -1.04 116.57 119.91 3kxb h LYS 59 Ca 0.07 -0.10 -0.07 0.00 -1.27 0.00 0.00 60.65 59.29 3kxb h LYS 59 Cb 0.45 -0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.22 3kxb h LYS 59 CO 0.03 0.50 -0.04 0.28 -2.27 0.00 0.00 179.45 177.95 3kxb h VAL 60 N 0.16 1.27 -0.30 2.00 2.07 -1.29 -0.34 116.25 119.82 3kxb h VAL 60 Ca 0.07 -1.08 0.00 0.00 0.82 0.00 0.00 66.70 66.51 3kxb h VAL 60 Cb 0.31 1.17 -0.02 0.00 -1.52 0.00 0.00 31.29 31.24 3kxb h VAL 60 CO 0.00 0.36 0.19 0.15 0.02 0.00 0.00 177.57 178.30 3kxb h PHE 61 N 0.54 0.36 -0.34 1.57 3.57 -1.18 -2.02 116.94 119.44 3kxb h PHE 61 Ca 0.11 0.01 -0.09 0.00 3.53 0.00 0.00 57.97 61.52 3kxb h PHE 61 Cb 0.53 -0.12 -0.02 0.00 2.79 0.00 0.00 35.95 39.14 3kxb h PHE 61 CO 0.04 0.23 -0.18 -0.07 -2.23 0.00 0.00 178.31 176.10 3kxb h LEU 62 N 0.39 0.63 -0.39 0.59 3.38 -1.01 -2.81 115.31 116.10 3kxb h LEU 62 Ca 0.11 -0.20 -0.00 0.00 0.09 0.00 0.00 57.88 57.88 3kxb h LEU 62 Cb -0.04 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.52 3kxb h LEU 62 CO -0.03 0.81 0.23 -0.33 0.09 0.00 0.00 178.44 179.21 3kxb h GLU 63 N 0.57 0.52 -0.57 1.13 5.08 -0.61 -0.36 114.58 120.33 3kxb h GLU 63 Ca 0.09 -0.05 -0.06 0.00 -1.00 0.00 0.00 59.36 58.34 3kxb h GLU 63 Cb 0.62 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.74 3kxb h GLU 63 CO 0.04 0.39 0.12 -0.91 -1.00 0.00 0.00 179.01 177.65 3kxb h ASN 64 N 0.50 0.88 -0.05 1.42 2.35 -1.31 -0.53 115.58 118.85 3kxb h ASN 64 Ca 0.14 -0.25 -0.03 0.00 -0.55 0.00 0.00 56.30 55.61 3kxb h ASN 64 Cb 0.01 -0.23 0.00 0.00 0.05 0.00 0.00 38.32 38.14 3kxb h ASN 64 CO -0.03 0.90 -0.10 0.58 -1.65 0.00 0.00 177.43 177.13 3kxb h VAL 65 N 0.83 1.42 -0.75 2.81 2.07 -1.36 -2.88 116.25 118.39 3kxb h VAL 65 Ca 0.18 -1.41 -0.03 0.00 0.82 0.00 0.00 66.70 66.26 3kxb h VAL 65 Cb 0.38 2.24 -0.04 0.00 -1.52 0.00 0.00 31.29 32.35 3kxb h VAL 65 CO 0.01 0.39 0.36 0.40 0.02 0.00 0.00 177.57 178.74 3kxb h ILE 66 N -0.35 1.24 -0.33 4.57 2.04 -1.09 0.26 117.51 123.85 3kxb h ILE 66 Ca 0.00 -0.67 0.06 0.00 1.00 0.00 0.00 64.86 65.26 3kxb h ILE 66 Cb 0.68 0.28 -0.05 0.00 -0.74 0.00 0.00 36.82 36.98 3kxb h ILE 66 CO 0.02 0.28 -0.02 -0.09 0.00 0.00 0.00 178.15 178.35 3kxb h ARG 67 N 1.07 0.07 -0.19 2.37 2.43 -1.09 0.38 114.38 119.41 3kxb h ARG 67 Ca 0.26 -0.00 -0.14 0.00 -0.81 0.00 0.00 59.98 59.28 3kxb h ARG 67 Cb 0.11 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.64 3kxb h ARG 67 CO -0.03 0.05 -0.44 -0.44 -1.51 0.00 0.00 179.97 177.59 3kxb h ASP 68 N 0.07 0.72 -0.36 -3.80 5.19 -1.22 -1.46 116.42 115.56 3kxb h ASP 68 Ca 0.16 -0.56 0.05 0.00 -0.62 0.00 0.00 57.03 56.06 3kxb h ASP 68 Cb 0.22 -0.21 -0.05 0.00 0.18 0.00 0.00 39.33 39.48 3kxb h ASP 68 CO -0.28 1.15 0.08 0.00 -3.12 0.00 0.00 179.24 177.07 3kxb h ALA 69 N 0.59 0.39 -0.05 3.45 0.00 -0.08 -0.94 119.26 122.62 3kxb h ALA 69 Ca -0.00 0.07 -0.06 0.00 0.00 0.00 0.00 54.91 54.92 3kxb h ALA 69 Cb 1.05 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.92 3kxb h ALA 69 CO 0.10 -0.33 -0.24 0.28 0.00 0.00 0.00 179.25 179.06 3kxb h VAL 70 N 0.20 1.20 -0.56 0.00 2.07 -0.23 -1.67 116.25 117.26 3kxb h VAL 70 Ca 0.17 -0.93 -0.09 0.00 0.82 0.00 0.00 66.70 66.67 3kxb h VAL 70 Cb 0.20 1.44 -0.02 0.00 -1.52 0.00 0.00 31.29 31.38 3kxb h VAL 70 CO -0.22 0.27 0.01 0.74 0.02 0.00 0.00 177.57 178.39 3kxb h THR 71 N 0.07 1.26 -0.40 2.57 2.02 -0.10 -1.19 112.91 117.15 3kxb h THR 71 Ca 0.01 -1.09 -0.10 0.00 0.77 0.00 0.00 66.41 66.00 3kxb h THR 71 Cb 0.48 0.82 -0.02 0.00 -1.74 0.00 0.00 68.15 67.69 3kxb h THR 71 CO 0.03 0.39 -0.17 1.88 0.37 0.00 0.00 175.52 178.03 3kxb h TYR 72 N 0.88 0.84 0.26 3.16 -1.99 -0.63 -1.54 116.97 117.95 3kxb h TYR 72 Ca 0.16 -0.17 -0.01 0.00 2.00 0.00 0.00 58.73 60.71 3kxb h TYR 72 Cb 0.51 -0.21 0.00 0.00 2.00 0.00 0.00 36.73 39.03 3kxb h TYR 72 CO 0.03 0.87 -0.12 1.15 -0.00 0.00 0.00 178.16 180.09 3kxb h THR 73 N 0.67 0.77 -0.83 -2.88 2.02 -0.93 -2.47 112.91 109.25 3kxb h THR 73 Ca 0.10 -0.12 -0.02 0.00 0.77 0.00 0.00 66.41 67.14 3kxb h THR 73 Cb 0.66 0.84 -0.04 0.00 -1.74 0.00 0.00 68.15 67.87 3kxb h THR 73 CO 0.05 0.03 0.46 -0.33 0.37 0.00 0.00 175.52 176.09 3kxb h GLU 74 N -0.41 1.16 -0.67 6.66 5.08 -1.17 -2.10 114.58 123.14 3kxb h GLU 74 Ca -0.04 -0.14 0.04 0.00 -1.00 0.00 0.00 59.36 58.23 3kxb h GLU 74 Cb 0.31 -0.23 -0.04 0.00 0.50 0.00 0.00 28.75 29.30 3kxb h GLU 74 CO 0.06 0.85 0.44 1.25 -1.00 0.00 0.00 179.01 180.62 3kxb h HIS 75 N 1.16 0.75 -0.00 4.33 2.76 -1.15 0.27 115.15 123.27 3kxb h HIS 75 Ca 0.29 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.48 3kxb h HIS 75 Cb 0.03 -0.25 0.00 0.00 1.55 0.00 0.00 27.41 28.74 3kxb h HIS 75 CO 0.01 0.43 -0.02 0.00 -1.30 0.00 0.00 177.93 177.04 3kxb n ALA 76 N -2.45 2.65 -3.06 5.26 0.00 -0.84 -4.91 120.51 117.16 3kxb n ALA 76 Ca 0.09 -0.23 -0.16 0.00 0.00 0.00 0.00 53.44 53.14 3kxb n ALA 76 Cb 0.16 -1.43 0.04 0.00 0.00 0.00 0.00 19.45 18.22 3kxb n ALA 76 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3kxb n LYS 77 N -0.90 -4.61 -3.96 0.00 5.02 0.96 -5.03 118.16 109.64 3kxb n LYS 77 Ca 0.20 0.58 -0.22 0.00 -2.02 0.00 0.00 58.31 56.86 3kxb n LYS 77 Cb 0.20 -4.83 -0.04 0.00 -0.02 0.00 0.00 35.03 30.34 3kxb n LYS 77 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3kxb s ARG 78 N -5.67 2.75 -0.00 1.97 0.52 -0.92 -5.02 118.95 112.58 3kxb s ARG 78 Ca 0.32 -1.23 0.12 0.00 -0.52 0.00 0.00 55.73 54.42 3kxb s ARG 78 Cb -0.14 -2.47 -0.15 0.00 0.52 0.00 0.00 34.95 32.71 3kxb s ARG 78 CO 0.40 0.21 0.45 1.63 0.02 0.00 0.00 175.30 178.01 3kxb n LYS 79 N -1.27 2.33 -3.83 3.54 5.02 -1.26 -4.48 118.16 118.21 3kxb n LYS 79 Ca -0.04 -0.03 -0.36 0.00 -2.02 0.00 0.00 58.31 55.86 3kxb n LYS 79 Cb 0.59 -1.13 -0.11 0.00 -0.02 0.00 0.00 35.03 34.36 3kxb n LYS 79 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3kxb s THR 80 N -2.33 4.61 -0.13 -0.18 2.01 -1.26 -5.07 115.64 113.29 3kxb s THR 80 Ca 0.02 -0.08 -0.29 0.00 0.31 0.00 0.00 61.69 61.65 3kxb s THR 80 Cb 0.09 -3.13 -0.02 0.00 0.01 0.00 0.00 72.50 69.45 3kxb s THR 80 CO 0.50 0.37 1.17 -0.69 -0.69 0.00 0.00 174.62 175.28 3kxb s VAL 81 N 1.21 4.40 0.35 3.82 1.01 -1.26 -4.95 120.40 124.98 3kxb s VAL 81 Ca 0.05 1.71 0.01 0.00 0.00 0.00 0.00 61.98 63.75 3kxb s VAL 81 Cb -0.14 -4.10 -0.03 0.00 0.00 0.00 0.00 36.38 32.11 3kxb s VAL 81 CO 0.04 -0.07 0.54 0.42 0.00 0.00 0.00 175.10 176.02 3kxb s THR 82 N 2.77 4.90 0.42 3.92 -4.23 -1.26 -4.99 115.64 117.18 3kxb s THR 82 Ca 0.53 -0.57 0.10 0.00 -1.18 0.00 0.00 61.69 60.56 3kxb s THR 82 Cb -0.21 -3.78 0.29 0.00 1.34 0.00 0.00 72.50 70.14 3kxb s THR 82 CO 0.16 -0.47 2.03 0.00 -0.54 0.00 0.00 174.62 175.80 3kxb h ALA 83 N 0.76 1.83 -0.22 3.99 0.00 -1.95 -1.73 119.26 121.93 3kxb h ALA 83 Ca -0.49 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.40 3kxb h ALA 83 Cb 1.23 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.87 3kxb h ALA 83 CO 0.60 0.11 0.14 1.98 0.00 0.00 0.00 179.25 182.08 3kxb h MET 84 N 0.50 0.30 -0.41 0.00 -1.53 -1.85 0.25 114.93 112.18 3kxb h MET 84 Ca 0.20 -0.02 0.09 0.00 -3.44 0.00 0.00 59.70 56.52 3kxb h MET 84 Cb 0.17 -0.06 -0.09 0.00 -0.55 0.00 0.00 31.60 31.07 3kxb h MET 84 CO -0.05 0.23 -0.19 -0.44 0.14 0.00 0.00 176.91 176.60 3kxb h ASP 85 N 0.28 -0.65 -0.42 1.39 3.32 -1.68 0.28 116.42 118.95 3kxb h ASP 85 Ca 0.08 0.15 -0.02 0.00 0.02 0.00 0.00 57.03 57.26 3kxb h ASP 85 Cb 0.00 0.36 -0.02 0.00 0.22 0.00 0.00 39.33 39.89 3kxb h ASP 85 CO -0.02 -0.22 0.18 0.58 -1.72 0.00 0.00 179.24 178.04 3kxb h VAL 86 N -0.11 1.19 -1.01 -1.35 2.07 -1.29 -0.18 116.25 115.58 3kxb h VAL 86 Ca 0.20 -0.57 0.03 0.00 0.82 0.00 0.00 66.70 67.18 3kxb h VAL 86 Cb 0.42 0.79 -0.06 0.00 -1.52 0.00 0.00 31.29 30.92 3kxb h VAL 86 CO -0.48 0.21 0.66 0.58 0.02 0.00 0.00 177.57 178.56 3kxb h VAL 87 N 0.53 1.19 -0.31 2.57 2.07 -0.14 0.79 116.25 122.95 3kxb h VAL 87 Ca 0.14 -0.44 -0.14 0.00 0.82 0.00 0.00 66.70 67.08 3kxb h VAL 87 Cb 0.16 -0.21 -0.00 0.00 -1.52 0.00 0.00 31.29 29.72 3kxb h VAL 87 CO -0.01 0.23 -0.37 1.88 0.02 0.00 0.00 177.57 179.32 3kxb h TYR 88 N 1.29 0.97 -0.98 1.57 0.99 -0.21 -2.36 116.97 118.23 3kxb h TYR 88 Ca 0.40 -0.31 0.00 0.00 2.00 0.00 0.00 58.73 60.82 3kxb h TYR 88 Cb -0.02 -0.20 -0.05 0.00 1.00 0.00 0.00 36.73 37.47 3kxb h TYR 88 CO -0.00 1.10 0.63 0.00 -0.00 0.00 0.00 178.16 179.88 3kxb h ALA 89 N 0.71 1.24 -0.42 3.88 0.00 -0.48 -1.15 119.26 123.04 3kxb h ALA 89 Ca 0.04 -0.08 -0.13 0.00 0.00 0.00 0.00 54.91 54.74 3kxb h ALA 89 Cb 0.96 -0.40 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 3kxb h ALA 89 CO 0.09 0.66 -0.25 -0.07 0.00 0.00 0.00 179.25 179.67 3kxb h LEU 90 N 1.34 0.91 -0.24 0.00 3.38 -0.77 -3.11 115.31 116.82 3kxb h LEU 90 Ca 0.36 -0.35 -0.06 0.00 0.09 0.00 0.00 57.88 57.91 3kxb h LEU 90 Cb -0.12 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.38 3kxb h LEU 90 CO -0.07 1.11 -0.09 0.50 0.09 0.00 0.00 178.44 179.98 3kxb h LYS 91 N 0.75 0.48 -0.81 1.13 3.64 -1.18 0.12 116.57 120.70 3kxb h LYS 91 Ca 0.09 -0.20 0.18 0.00 -1.27 0.00 0.00 60.65 59.46 3kxb h LYS 91 Cb 0.81 -0.02 -0.15 0.00 -0.41 0.00 0.00 32.23 32.45 3kxb h LYS 91 CO 0.07 0.73 -0.15 0.54 -2.27 0.00 0.00 179.45 178.36 3kxb n ARG 92 N -4.54 -0.07 -0.95 1.90 1.74 -0.46 -0.50 116.66 113.79 3kxb n ARG 92 Ca -0.04 1.26 -0.06 0.00 -0.77 0.00 0.00 57.85 58.23 3kxb n ARG 92 Cb 0.32 -1.91 0.27 0.00 -1.02 0.00 0.00 32.46 30.12 3kxb n ARG 92 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 3kxb n GLN 93 N -5.29 3.12 -3.02 5.56 6.02 -1.10 -4.92 117.38 117.75 3kxb n GLN 93 Ca 0.14 -3.07 -0.21 0.00 -0.01 0.00 0.00 57.00 53.86 3kxb n GLN 93 Cb 0.46 -2.10 0.04 0.00 1.02 0.00 0.00 30.24 29.65 3kxb n GLN 93 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3kxb n GLY 94 N -0.50 -0.44 2.76 1.08 0.00 0.35 -4.91 105.19 103.52 3kxb n GLY 94 Ca 0.40 0.08 -0.27 0.00 0.00 0.00 0.00 46.02 46.23 3kxb n GLY 94 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kxb n ARG 95 N -3.90 3.32 -1.62 1.61 5.12 0.42 -5.02 116.66 116.59 3kxb n ARG 95 Ca -0.10 -4.72 -0.46 0.00 -1.93 0.00 0.00 57.85 50.64 3kxb n ARG 95 Cb 0.61 -2.24 -0.03 0.00 -1.16 0.00 0.00 32.46 29.64 3kxb n ARG 95 CO 0.00 0.00 0.00 2.41 -1.93 0.00 0.00 177.63 178.11 3kxb n THR 96 N -0.34 1.34 -4.31 0.55 -1.04 -1.25 -4.39 114.28 104.84 3kxb n THR 96 Ca 0.34 -0.33 -0.33 0.00 -2.04 0.00 0.00 64.05 61.69 3kxb n THR 96 Cb 0.50 -1.12 -0.16 0.00 -1.82 0.00 0.00 70.33 67.73 3kxb n THR 96 CO 0.00 0.00 0.00 -0.22 -0.64 0.00 0.00 175.07 174.21 3kxb s LEU 97 N 0.31 2.08 0.08 -4.42 2.96 -1.26 -4.99 118.68 113.44 3kxb s LEU 97 Ca 0.66 -0.62 -0.23 0.00 -0.22 0.00 0.00 54.13 53.72 3kxb s LEU 97 Cb -0.73 -1.44 -0.06 0.00 0.50 0.00 0.00 46.19 44.46 3kxb s LEU 97 CO 0.55 0.02 0.69 -0.31 -1.32 0.00 0.00 176.35 175.99 3kxb s TYR 98 N 1.13 3.80 0.00 5.38 1.51 -1.26 -4.66 117.35 123.25 3kxb s TYR 98 Ca 0.01 1.43 0.00 0.00 -1.01 0.00 0.00 57.07 57.50 3kxb s TYR 98 Cb -0.14 -2.69 0.00 0.00 -0.11 0.00 0.00 41.96 39.02 3kxb s TYR 98 CO -0.09 0.43 0.00 0.41 -1.11 0.00 0.00 175.55 175.20 3kxb n GLY 99 N 2.00 1.07 0.95 0.71 0.00 -1.26 -4.96 105.19 103.70 3kxb n GLY 99 Ca -0.06 0.00 0.01 0.00 0.00 0.00 0.00 46.02 45.97 3kxb n GLY 99 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3kxb n PHE 100 N -0.61 0.87 -0.46 1.61 3.01 -1.26 -4.90 117.46 115.72 3kxb n PHE 100 Ca 0.00 -1.34 0.00 0.00 1.01 0.00 0.00 57.45 57.12 3kxb n PHE 100 Cb 0.00 -0.40 0.00 0.00 -0.01 0.00 0.00 39.48 39.07 3kxb n PHE 100 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3kxb n GLY 101 N -0.99 0.85 3.15 1.37 0.00 -1.26 -4.69 105.19 103.62 3kxb n GLY 101 Ca 0.27 -0.60 0.00 0.00 0.00 0.00 0.00 46.02 45.70 3kxb n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93