#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxb s THR 30 N 0.00 4.28 0.18 1.39 -4.23 -1.26 -4.87 115.64 111.14 3kxb s THR 30 Ca 0.00 -0.54 -0.13 0.00 -1.18 0.00 0.00 61.69 59.84 3kxb s THR 30 Cb 0.00 -3.57 0.10 0.00 1.34 0.00 0.00 72.50 70.37 3kxb s THR 30 CO 0.00 -0.37 1.74 0.50 -0.54 0.00 0.00 174.62 175.95 3kxb h LYS 31 N 0.54 0.30 0.00 3.99 3.64 -1.99 -0.76 116.57 122.29 3kxb h LYS 31 Ca -0.47 -0.02 -0.04 0.00 -1.27 0.00 0.00 60.65 58.86 3kxb h LYS 31 Cb 1.24 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.99 3kxb h LYS 31 CO 0.58 0.20 -0.17 -1.35 -2.27 0.00 0.00 179.45 176.43 3kxb h PRO 32 N 0.31 0.00 0.12 1.90 0.11 -1.98 0.58 132.00 133.04 3kxb h PRO 32 Ca 0.24 0.00 -0.23 0.00 0.11 0.00 0.00 66.00 66.12 3kxb h PRO 32 Cb 0.28 0.00 0.02 0.00 0.11 0.00 0.00 31.00 31.42 3kxb h PRO 32 CO -0.27 0.17 -0.99 0.00 -0.21 0.00 0.00 178.00 176.70 3kxb h ALA 33 N 1.83 -0.04 -0.77 -0.75 0.00 -1.61 -1.45 119.26 116.46 3kxb h ALA 33 Ca -0.00 -0.71 -0.03 0.00 0.00 0.00 0.00 54.91 54.17 3kxb h ALA 33 Cb 0.35 0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.20 3kxb h ALA 33 CO 0.02 0.51 0.38 0.82 0.00 0.00 0.00 179.25 180.98 3kxb h ILE 34 N -0.04 1.24 -0.81 0.00 2.04 -0.89 -1.35 117.51 117.70 3kxb h ILE 34 Ca -0.16 -0.66 -0.03 0.00 1.00 0.00 0.00 64.86 65.01 3kxb h ILE 34 Cb 1.72 0.26 -0.04 0.00 -0.74 0.00 0.00 36.82 38.03 3kxb h ILE 34 CO 0.19 0.28 0.40 -0.09 0.00 0.00 0.00 178.15 178.93 3kxb h ARG 35 N 1.08 1.17 -0.80 2.37 2.43 -0.90 -0.95 114.38 118.78 3kxb h ARG 35 Ca 0.27 -0.17 -0.03 0.00 -0.81 0.00 0.00 59.98 59.24 3kxb h ARG 35 Cb 0.10 -0.21 -0.04 0.00 -0.42 0.00 0.00 29.97 29.40 3kxb h ARG 35 CO -0.04 0.90 0.37 0.00 -1.51 0.00 0.00 179.97 179.69 3kxb h ARG 36 N 1.15 1.15 -0.20 0.20 3.08 -0.51 -1.18 114.38 118.08 3kxb h ARG 36 Ca 0.28 -0.17 -0.01 0.00 0.07 0.00 0.00 59.98 60.15 3kxb h ARG 36 Cb 0.11 -0.21 -0.01 0.00 0.08 0.00 0.00 29.97 29.94 3kxb h ARG 36 CO -0.04 0.89 0.10 -0.07 -1.07 0.00 0.00 179.97 179.79 3kxb h LEU 37 N 1.14 0.25 -1.09 3.04 3.38 -0.67 -2.28 115.31 119.08 3kxb h LEU 37 Ca 0.27 -0.10 0.08 0.00 0.09 0.00 0.00 57.88 58.22 3kxb h LEU 37 Cb 0.13 -0.06 -0.07 0.00 0.09 0.00 0.00 40.66 40.75 3kxb h LEU 37 CO -0.03 0.28 0.61 0.00 0.09 0.00 0.00 178.44 179.39 3kxb h ALA 38 N 0.98 1.50 -0.44 1.53 0.00 -0.77 -1.75 119.26 120.31 3kxb h ALA 38 Ca 0.07 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 3kxb h ALA 38 Cb 0.09 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 3kxb h ALA 38 CO -0.01 0.34 0.19 0.00 0.00 0.00 0.00 179.25 179.77 3kxb h ARG 39 N 1.05 0.65 0.00 0.00 2.47 -0.77 -0.43 114.38 117.36 3kxb h ARG 39 Ca 0.42 -0.11 -0.02 0.00 -1.26 0.00 0.00 59.98 59.01 3kxb h ARG 39 Cb 0.26 -0.11 -0.00 0.00 -1.65 0.00 0.00 29.97 28.47 3kxb h ARG 39 CO -0.17 0.59 -0.09 -0.09 0.56 0.00 0.00 179.97 180.76 3kxb h ARG 40 N 0.57 0.00 -0.08 0.04 2.43 -0.85 0.21 114.38 116.70 3kxb h ARG 40 Ca 0.15 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.32 3kxb h ARG 40 Cb 0.17 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.72 3kxb h ARG 40 CO -0.01 0.09 0.00 0.41 -1.51 0.00 0.00 179.97 178.95 3kxb n GLY 41 N -0.83 -0.48 2.10 2.80 0.00 -0.35 -4.89 105.19 103.55 3kxb n GLY 41 Ca -0.02 -0.21 -0.02 0.00 0.00 0.00 0.00 46.02 45.77 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 0.87 0.56 3.71 -0.02 0.00 0.72 -5.01 105.19 106.02 3kxb n GLY 42 Ca 0.12 -0.69 -0.41 0.00 0.00 0.00 0.00 46.02 45.04 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 -2.04 4.87 -0.21 1.61 1.01 -0.32 -4.97 120.40 120.35 3kxb s VAL 43 Ca 0.00 1.95 -0.03 0.00 0.00 0.00 0.00 61.98 63.90 3kxb s VAL 43 Cb 0.00 -4.27 -0.20 0.00 0.00 0.00 0.00 36.38 31.91 3kxb s VAL 43 CO 0.00 0.19 0.00 1.17 0.00 0.00 0.00 175.10 176.46 3kxb n LYS 44 N 3.76 0.68 -4.30 2.72 4.81 -1.26 -4.40 118.16 120.17 3kxb n LYS 44 Ca 0.04 0.22 -0.19 0.00 -0.87 0.00 0.00 58.31 57.51 3kxb n LYS 44 Cb 0.51 -1.60 -0.15 0.00 0.02 0.00 0.00 35.03 33.81 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 -2.53 0.77 -0.09 1.64 1.81 -1.26 -5.13 118.95 114.16 3kxb s ARG 45 Ca -0.30 -0.25 0.03 0.00 -1.72 0.00 0.00 55.73 53.49 3kxb s ARG 45 Cb 0.08 -0.74 0.01 0.00 -0.45 0.00 0.00 34.95 33.85 3kxb s ARG 45 CO 0.66 0.09 -0.16 0.42 -0.68 0.00 0.00 175.30 175.63 3kxb s ILE 46 N 0.17 1.47 0.59 1.52 1.01 -1.26 -5.12 121.20 119.58 3kxb s ILE 46 Ca -0.02 -0.66 -0.17 0.00 0.00 0.00 0.00 60.65 59.80 3kxb s ILE 46 Cb -0.07 -1.32 -0.04 0.00 0.01 0.00 0.00 42.46 41.05 3kxb s ILE 46 CO 0.00 0.43 1.08 -0.55 0.00 0.00 0.00 174.94 175.90 3kxb s SER 47 N 0.68 5.66 0.36 3.58 0.15 -1.26 -4.95 113.70 117.93 3kxb s SER 47 Ca -0.13 1.93 0.03 0.00 0.70 0.00 0.00 55.95 58.48 3kxb s SER 47 Cb -0.16 -2.55 0.68 0.00 -1.71 0.00 0.00 66.02 62.28 3kxb s SER 47 CO 0.03 -1.25 2.02 1.23 1.20 0.00 0.00 173.24 176.47 3kxb h GLY 48 N 0.57 0.84 1.60 9.45 0.00 -2.05 -2.70 103.07 110.77 3kxb h GLY 48 Ca -0.48 -0.31 0.00 0.00 0.00 0.00 0.00 47.33 46.54 3kxb h GLY 48 CO 0.57 0.30 -0.24 1.04 0.00 0.00 0.00 176.54 178.21 3kxb n LEU 49 N -4.45 0.44 -0.28 3.11 4.32 -1.26 -3.63 117.00 115.25 3kxb n LEU 49 Ca 0.06 0.35 0.28 0.00 -0.02 0.00 0.00 56.01 56.68 3kxb n LEU 49 Cb 0.05 -0.34 0.65 0.00 -1.62 0.00 0.00 43.42 42.16 3kxb n LEU 49 CO 0.36 -0.02 1.27 0.40 -1.22 0.00 0.00 177.39 178.17 3kxb h ILE 50 N 0.00 0.50 0.05 -0.08 1.08 -1.87 -2.84 117.51 114.36 3kxb h ILE 50 Ca 0.00 -0.05 -0.23 0.00 -0.39 0.00 0.00 64.86 64.18 3kxb h ILE 50 Cb 0.60 0.33 -0.01 0.00 -3.07 0.00 0.00 36.82 34.68 3kxb h ILE 50 CO 0.00 0.03 -1.05 1.88 -0.69 0.00 0.00 178.15 178.32 3kxb h TYR 51 N 0.16 0.39 0.00 1.37 0.05 -1.79 0.13 116.97 117.28 3kxb h TYR 51 Ca 0.53 -0.25 -0.20 0.00 0.05 0.00 0.00 58.73 58.86 3kxb h TYR 51 Cb 1.79 -0.03 -0.03 0.00 1.01 0.00 0.00 36.73 39.48 3kxb h TYR 51 CO -0.00 1.13 -0.94 0.93 -1.05 0.00 0.00 178.16 178.23 3kxb h GLU 52 N 0.10 0.00 -0.51 4.88 4.39 -1.80 -2.99 114.58 118.66 3kxb h GLU 52 Ca -0.08 0.00 -0.11 0.00 0.34 0.00 0.00 59.36 59.51 3kxb h GLU 52 Cb 1.74 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 30.37 3kxb h GLU 52 CO 0.17 0.94 -0.11 1.49 -1.16 0.00 0.00 179.01 180.33 3kxb h GLU 53 N 0.00 0.97 -0.05 2.33 4.57 -1.17 -2.36 114.58 118.87 3kxb h GLU 53 Ca -0.01 -0.37 -0.00 0.00 -1.18 0.00 0.00 59.36 57.80 3kxb h GLU 53 Cb 1.67 -0.06 -0.00 0.00 -0.16 0.00 0.00 28.75 30.20 3kxb h GLU 53 CO 0.12 1.04 0.01 1.15 -1.18 0.00 0.00 179.01 180.15 3kxb h THR 54 N 0.83 1.18 -0.94 0.32 2.02 -0.81 -2.35 112.91 113.16 3kxb h THR 54 Ca 0.13 -0.53 0.14 0.00 0.77 0.00 0.00 66.41 66.91 3kxb h THR 54 Cb 0.68 1.44 -0.09 0.00 -1.74 0.00 0.00 68.15 68.44 3kxb h THR 54 CO 0.05 0.15 0.55 0.03 0.37 0.00 0.00 175.52 176.67 3kxb h ARG 55 N -0.12 0.80 -0.65 6.66 3.08 -1.44 0.14 114.38 122.86 3kxb h ARG 55 Ca 0.02 -0.05 -0.03 0.00 0.07 0.00 0.00 59.98 59.99 3kxb h ARG 55 Cb 0.22 -0.18 -0.03 0.00 0.08 0.00 0.00 29.97 30.06 3kxb h ARG 55 CO -0.00 0.53 0.30 0.78 -1.07 0.00 0.00 179.97 180.51 3kxb h GLY 56 N 0.82 1.01 0.87 0.04 0.00 -1.18 -0.95 103.07 103.68 3kxb h GLY 56 Ca 0.49 -0.51 -0.06 0.00 0.00 0.00 0.00 47.33 47.24 3kxb h GLY 56 CO -0.31 0.49 -0.08 -2.08 0.00 0.00 0.00 176.54 174.55 3kxb h VAL 57 N 0.89 1.29 -0.99 4.60 2.07 -0.57 -1.91 116.25 121.63 3kxb h VAL 57 Ca 0.22 -1.12 0.05 0.00 0.82 0.00 0.00 66.70 66.66 3kxb h VAL 57 Cb 0.14 1.46 -0.06 0.00 -1.52 0.00 0.00 31.29 31.31 3kxb h VAL 57 CO -0.03 0.35 0.65 0.25 0.02 0.00 0.00 177.57 178.82 3kxb h LEU 58 N 0.28 1.06 -0.38 2.57 5.85 -0.57 0.04 115.31 124.16 3kxb h LEU 58 Ca 0.07 -0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.75 3kxb h LEU 58 Cb 0.57 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.35 3kxb h LEU 58 CO 0.03 0.71 0.09 0.50 -0.34 0.00 0.00 178.44 179.43 3kxb h LYS 59 N 1.22 0.61 -0.61 1.25 3.64 -1.01 0.14 116.57 121.81 3kxb h LYS 59 Ca 0.41 -0.15 -0.05 0.00 -1.27 0.00 0.00 60.65 59.59 3kxb h LYS 59 Cb 0.06 -0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 31.77 3kxb h LYS 59 CO -0.14 0.65 0.19 0.28 -2.27 0.00 0.00 179.45 178.16 3kxb h VAL 60 N 0.47 1.23 0.47 2.00 2.07 -0.75 -0.10 116.25 121.65 3kxb h VAL 60 Ca 0.12 -0.80 -0.02 0.00 0.82 0.00 0.00 66.70 66.82 3kxb h VAL 60 Cb 0.32 0.55 0.00 0.00 -1.52 0.00 0.00 31.29 30.65 3kxb h VAL 60 CO 0.00 0.31 -0.23 0.15 0.02 0.00 0.00 177.57 177.82 3kxb h PHE 61 N 0.90 -0.59 -0.12 1.57 3.57 -0.63 -2.31 116.94 119.33 3kxb h PHE 61 Ca 0.20 -0.01 0.02 0.00 3.53 0.00 0.00 57.97 61.71 3kxb h PHE 61 Cb 0.26 0.19 -0.02 0.00 2.79 0.00 0.00 35.95 39.17 3kxb h PHE 61 CO 0.02 -0.31 -0.00 -0.07 -2.23 0.00 0.00 178.31 175.71 3kxb h LEU 62 N -0.75 -0.04 -0.53 0.59 3.38 -0.80 -2.23 115.31 114.93 3kxb h LEU 62 Ca -0.06 0.02 0.07 0.00 0.09 0.00 0.00 57.88 58.00 3kxb h LEU 62 Cb 0.54 0.04 -0.10 0.00 0.09 0.00 0.00 40.66 41.24 3kxb h LEU 62 CO 0.11 -0.00 -0.48 -0.33 0.09 0.00 0.00 178.44 177.82 3kxb h GLU 63 N 0.04 -0.27 -0.12 1.13 5.08 -1.01 0.19 114.58 119.63 3kxb h GLU 63 Ca 0.05 0.02 0.04 0.00 -1.00 0.00 0.00 59.36 58.48 3kxb h GLU 63 Cb 0.06 0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.32 3kxb h GLU 63 CO -0.09 -0.18 -0.24 -0.91 -1.00 0.00 0.00 179.01 176.59 3kxb h ASN 64 N -0.28 -0.72 0.02 1.42 2.35 -1.13 -0.18 115.58 117.06 3kxb h ASN 64 Ca 0.14 0.12 -0.00 0.00 -0.55 0.00 0.00 56.30 56.01 3kxb h ASN 64 Cb 0.57 0.32 0.00 0.00 0.05 0.00 0.00 38.32 39.26 3kxb h ASN 64 CO -0.66 -0.29 -0.01 0.58 -1.65 0.00 0.00 177.43 175.40 3kxb h VAL 65 N -0.31 1.08 -0.70 2.81 2.07 -0.98 -3.01 116.25 117.22 3kxb h VAL 65 Ca 0.10 -0.31 -0.03 0.00 0.82 0.00 0.00 66.70 67.28 3kxb h VAL 65 Cb 0.45 1.29 -0.03 0.00 -1.52 0.00 0.00 31.29 31.47 3kxb h VAL 65 CO -0.29 0.08 0.32 0.40 0.02 0.00 0.00 177.57 178.09 3kxb h ILE 66 N -0.16 1.23 -0.44 4.57 2.04 -0.46 0.23 117.51 124.52 3kxb h ILE 66 Ca -0.00 -0.66 0.08 0.00 1.00 0.00 0.00 64.86 65.27 3kxb h ILE 66 Cb 0.15 0.35 -0.06 0.00 -0.74 0.00 0.00 36.82 36.52 3kxb h ILE 66 CO 0.00 0.27 0.06 -0.09 0.00 0.00 0.00 178.15 178.40 3kxb h ARG 67 N 0.99 0.18 -0.27 2.37 2.43 -0.94 0.40 114.38 119.54 3kxb h ARG 67 Ca 0.24 -0.01 -0.06 0.00 -0.81 0.00 0.00 59.98 59.33 3kxb h ARG 67 Cb 0.13 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 29.63 3kxb h ARG 67 CO -0.03 0.12 -0.08 -0.44 -1.51 0.00 0.00 179.97 178.03 3kxb h ASP 68 N 0.18 0.54 -0.60 -3.80 5.19 -1.25 -1.93 116.42 114.76 3kxb h ASP 68 Ca 0.22 -0.38 0.08 0.00 -0.62 0.00 0.00 57.03 56.33 3kxb h ASP 68 Cb 0.29 -0.15 -0.06 0.00 0.18 0.00 0.00 39.33 39.59 3kxb h ASP 68 CO -0.31 0.79 0.25 0.00 -3.12 0.00 0.00 179.24 176.86 3kxb h ALA 69 N 0.76 0.77 0.00 3.45 0.00 0.39 0.85 119.26 125.48 3kxb h ALA 69 Ca 0.07 0.06 -0.07 0.00 0.00 0.00 0.00 54.91 54.97 3kxb h ALA 69 Cb 0.57 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.35 3kxb h ALA 69 CO 0.03 -0.14 -0.32 0.28 0.00 0.00 0.00 179.25 179.10 3kxb h VAL 70 N 0.46 1.14 -0.12 0.00 2.07 -0.19 -1.37 116.25 118.25 3kxb h VAL 70 Ca 0.29 -1.12 -0.13 0.00 0.82 0.00 0.00 66.70 66.57 3kxb h VAL 70 Cb 0.31 1.62 -0.01 0.00 -1.52 0.00 0.00 31.29 31.68 3kxb h VAL 70 CO -0.26 0.31 -0.49 0.74 0.02 0.00 0.00 177.57 177.89 3kxb h THR 71 N 0.00 1.34 -0.12 2.57 2.02 -0.08 -0.23 112.91 118.41 3kxb h THR 71 Ca -0.00 -1.71 -0.19 0.00 0.77 0.00 0.00 66.41 65.27 3kxb h THR 71 Cb 0.59 1.79 -0.00 0.00 -1.74 0.00 0.00 68.15 68.79 3kxb h THR 71 CO 0.04 0.51 -0.71 1.88 0.37 0.00 0.00 175.52 177.61 3kxb h TYR 72 N 0.24 0.73 0.78 3.16 -1.99 -0.47 -1.97 116.97 117.45 3kxb h TYR 72 Ca 0.01 -0.31 -0.03 0.00 2.00 0.00 0.00 58.73 60.40 3kxb h TYR 72 Cb 0.95 -0.12 -0.00 0.00 2.00 0.00 0.00 36.73 39.56 3kxb h TYR 72 CO 0.02 1.09 -0.45 1.15 -0.00 0.00 0.00 178.16 179.97 3kxb h THR 73 N 0.38 0.09 -0.68 -2.88 2.02 -0.89 -1.81 112.91 109.15 3kxb h THR 73 Ca -0.03 0.00 0.08 0.00 0.77 0.00 0.00 66.41 67.23 3kxb h THR 73 Cb 1.30 0.09 -0.07 0.00 -1.74 0.00 0.00 68.15 67.73 3kxb h THR 73 CO 0.13 0.00 0.34 -0.33 0.37 0.00 0.00 175.52 176.03 3kxb h GLU 74 N -1.14 0.57 -0.77 6.66 5.08 -1.10 -1.54 114.58 122.34 3kxb h GLU 74 Ca -0.10 -0.03 0.09 0.00 -1.00 0.00 0.00 59.36 58.31 3kxb h GLU 74 Cb 0.91 -0.13 -0.07 0.00 0.50 0.00 0.00 28.75 29.96 3kxb h GLU 74 CO 0.12 0.38 0.42 1.25 -1.00 0.00 0.00 179.01 180.18 3kxb h HIS 75 N 0.59 0.77 0.00 4.33 2.76 -1.13 0.21 115.15 122.68 3kxb h HIS 75 Ca 0.33 0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.52 3kxb h HIS 75 Cb 0.31 -0.23 0.00 0.00 1.55 0.00 0.00 27.41 29.04 3kxb h HIS 75 CO -0.11 0.32 0.00 0.00 -1.30 0.00 0.00 177.93 176.84 3kxb n ALA 76 N -2.38 2.63 -3.15 5.26 0.00 -0.65 -4.90 120.51 117.31 3kxb n ALA 76 Ca 0.12 -0.18 -0.19 0.00 0.00 0.00 0.00 53.44 53.19 3kxb n ALA 76 Cb 0.26 -1.47 0.05 0.00 0.00 0.00 0.00 19.45 18.29 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 -0.97 -5.32 -3.62 0.00 5.02 0.75 -5.03 118.16 108.99 3kxb n LYS 77 Ca 0.22 0.69 -0.22 0.00 -2.02 0.00 0.00 58.31 56.98 3kxb n LYS 77 Cb 0.10 -5.21 -0.03 0.00 -0.02 0.00 0.00 35.03 29.87 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 -5.80 2.47 0.00 1.97 0.52 -1.00 -5.02 118.95 112.09 3kxb s ARG 78 Ca 0.37 -1.62 0.00 0.00 -0.52 0.00 0.00 55.73 53.96 3kxb s ARG 78 Cb -0.16 -2.33 0.00 0.00 0.52 0.00 0.00 34.95 32.98 3kxb s ARG 78 CO 0.46 -0.27 0.47 1.63 0.02 0.00 0.00 175.30 177.61 3kxb n LYS 79 N -1.58 -0.56 -4.22 3.54 5.02 -1.26 -4.49 118.16 114.61 3kxb n LYS 79 Ca 0.03 -0.47 -0.34 0.00 -2.02 0.00 0.00 58.31 55.51 3kxb n LYS 79 Cb 0.62 -0.97 -0.15 0.00 -0.02 0.00 0.00 35.03 34.52 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 -0.05 2.94 -0.13 -0.18 2.01 -1.26 -5.09 115.64 113.88 3kxb s THR 80 Ca 0.00 -0.66 -0.29 0.00 0.31 0.00 0.00 61.69 61.05 3kxb s THR 80 Cb 0.00 -2.29 -0.02 0.00 0.01 0.00 0.00 72.50 70.20 3kxb s THR 80 CO 0.00 0.48 1.25 -0.69 -0.69 0.00 0.00 174.62 174.97 3kxb s VAL 81 N 1.10 4.26 0.35 3.82 1.01 -1.26 -4.95 120.40 124.72 3kxb s VAL 81 Ca 0.00 1.55 0.03 0.00 0.00 0.00 0.00 61.98 63.56 3kxb s VAL 81 Cb -0.14 -4.00 -0.02 0.00 0.00 0.00 0.00 36.38 32.22 3kxb s VAL 81 CO -0.03 -0.09 0.52 0.42 0.00 0.00 0.00 175.10 175.92 3kxb s THR 82 N 3.06 4.67 0.23 3.92 -4.23 -1.26 -4.99 115.64 117.05 3kxb s THR 82 Ca 0.55 -0.70 -0.06 0.00 -1.18 0.00 0.00 61.69 60.30 3kxb s THR 82 Cb -0.23 -3.68 0.19 0.00 1.34 0.00 0.00 72.50 70.12 3kxb s THR 82 CO 0.17 -0.37 1.83 0.00 -0.54 0.00 0.00 174.62 175.71 3kxb h ALA 83 N 0.79 1.09 -0.74 3.99 0.00 -1.95 -1.24 119.26 121.19 3kxb h ALA 83 Ca -0.49 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.43 3kxb h ALA 83 Cb 1.24 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.82 3kxb h ALA 83 CO 0.59 0.16 0.44 0.52 0.00 0.00 0.00 179.25 180.96 3kxb h MET 84 N 0.84 1.01 -0.87 0.00 2.86 -1.93 0.21 114.93 117.05 3kxb h MET 84 Ca 0.36 -0.09 -0.01 0.00 -2.06 0.00 0.00 59.70 57.90 3kxb h MET 84 Cb 0.22 -0.21 -0.04 0.00 0.06 0.00 0.00 31.60 31.63 3kxb h MET 84 CO -0.19 0.72 0.51 -0.44 1.06 0.00 0.00 176.91 178.57 3kxb h ASP 85 N 1.03 1.06 -0.21 1.22 3.32 -1.59 0.23 116.42 121.48 3kxb h ASP 85 Ca 0.27 -0.07 -0.05 0.00 0.02 0.00 0.00 57.03 57.19 3kxb h ASP 85 Cb -0.03 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.25 3kxb h ASP 85 CO -0.05 0.82 -0.08 0.58 -1.72 0.00 0.00 179.24 178.79 3kxb h VAL 86 N 1.20 1.30 -0.29 -1.35 2.07 -0.80 -1.61 116.25 116.77 3kxb h VAL 86 Ca 0.31 -1.12 0.02 0.00 0.82 0.00 0.00 66.70 66.72 3kxb h VAL 86 Cb -0.03 1.61 -0.02 0.00 -1.52 0.00 0.00 31.29 31.32 3kxb h VAL 86 CO -0.06 0.34 0.15 0.58 0.02 0.00 0.00 177.57 178.61 3kxb h VAL 87 N 0.13 1.00 -0.50 2.57 2.07 -0.28 0.12 116.25 121.37 3kxb h VAL 87 Ca 0.05 -0.11 -0.06 0.00 0.82 0.00 0.00 66.70 67.40 3kxb h VAL 87 Cb 0.56 0.66 -0.02 0.00 -1.52 0.00 0.00 31.29 30.97 3kxb h VAL 87 CO 0.03 0.06 0.08 1.88 0.02 0.00 0.00 177.57 179.63 3kxb h TYR 88 N 0.31 0.81 -0.33 1.57 0.99 -0.53 -1.55 116.97 118.24 3kxb h TYR 88 Ca 0.12 -0.08 -0.10 0.00 2.00 0.00 0.00 58.73 60.66 3kxb h TYR 88 Cb 0.03 -0.23 -0.01 0.00 1.00 0.00 0.00 36.73 37.52 3kxb h TYR 88 CO -0.09 0.71 -0.19 0.00 -0.00 0.00 0.00 178.16 178.59 3kxb h ALA 89 N 1.34 0.47 -0.49 3.88 0.00 -0.64 -2.86 119.26 120.96 3kxb h ALA 89 Ca 0.16 -0.36 -0.00 0.00 0.00 0.00 0.00 54.91 54.71 3kxb h ALA 89 Cb 0.34 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 3kxb h ALA 89 CO 0.01 0.41 0.29 -0.07 0.00 0.00 0.00 179.25 179.88 3kxb h LEU 90 N 0.49 0.58 -0.31 0.00 3.38 -0.57 -2.39 115.31 116.50 3kxb h LEU 90 Ca 0.07 -0.03 -0.08 0.00 0.09 0.00 0.00 57.88 57.93 3kxb h LEU 90 Cb 0.73 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.33 3kxb h LEU 90 CO 0.05 0.45 -0.11 0.50 0.09 0.00 0.00 178.44 179.43 3kxb h LYS 91 N 0.67 0.62 -0.01 1.13 3.64 -1.06 0.74 116.57 122.30 3kxb h LYS 91 Ca 0.18 -0.25 0.00 0.00 -1.27 0.00 0.00 60.65 59.31 3kxb h LYS 91 Cb -0.02 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.78 3kxb h LYS 91 CO -0.03 0.82 -0.27 2.89 -2.27 0.00 0.00 179.45 180.59 3kxb n ARG 92 N -4.43 0.95 0.00 1.90 1.85 -1.15 -1.18 116.66 114.60 3kxb n ARG 92 Ca -0.03 -0.60 0.15 0.00 -1.00 0.00 0.00 57.85 56.37 3kxb n ARG 92 Cb 0.35 -1.49 0.79 0.00 -1.05 0.00 0.00 32.46 31.07 3kxb n ARG 92 CO 0.00 0.00 0.00 1.04 -0.01 0.00 0.00 177.63 178.66 3kxb n GLN 93 N -0.50 0.53 -1.96 2.89 1.13 -0.90 -4.93 117.38 113.63 3kxb n GLN 93 Ca 0.12 -0.00 -0.05 0.00 -1.94 0.00 0.00 57.00 55.13 3kxb n GLN 93 Cb 0.37 -1.50 -0.01 0.00 0.11 0.00 0.00 30.24 29.21 3kxb n GLN 93 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3kxb n GLY 94 N 1.24 0.25 2.61 1.08 0.00 -0.32 -4.97 105.19 105.07 3kxb n GLY 94 Ca 0.16 -0.69 -0.25 0.00 0.00 0.00 0.00 46.02 45.23 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 -1.69 3.14 -1.59 1.61 5.12 0.25 -5.00 116.66 118.49 3kxb n ARG 95 Ca -0.06 -4.48 -0.48 0.00 -1.93 0.00 0.00 57.85 50.90 3kxb n ARG 95 Cb 0.49 -2.16 -0.04 0.00 -1.16 0.00 0.00 32.46 29.60 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 -0.36 0.98 -4.60 0.55 -1.04 -1.23 -4.42 114.28 104.16 3kxb n THR 96 Ca 0.34 -0.25 -0.28 0.00 -2.04 0.00 0.00 64.05 61.83 3kxb n THR 96 Cb 0.60 -0.93 -0.17 0.00 -1.82 0.00 0.00 70.33 68.01 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 0.58 1.74 -0.03 -4.42 2.96 -1.26 -5.00 118.68 113.25 3kxb s LEU 97 Ca 0.71 -0.40 -0.06 0.00 -0.22 0.00 0.00 54.13 54.17 3kxb s LEU 97 Cb -0.82 -1.04 -0.04 0.00 0.50 0.00 0.00 46.19 44.79 3kxb s LEU 97 CO 0.52 0.04 0.21 -0.31 -1.32 0.00 0.00 176.35 175.50 3kxb s TYR 98 N 0.80 3.58 0.00 5.38 2.02 -1.26 -4.58 117.35 123.28 3kxb s TYR 98 Ca -0.11 0.51 0.00 0.00 -0.37 0.00 0.00 57.07 57.10 3kxb s TYR 98 Cb -0.16 -1.94 0.00 0.00 -0.40 0.00 0.00 41.96 39.47 3kxb s TYR 98 CO 0.02 0.66 0.00 0.41 -1.57 0.00 0.00 175.55 175.06 3kxb n GLY 99 N 1.31 0.88 2.35 0.71 0.00 -1.26 -5.00 105.19 104.18 3kxb n GLY 99 Ca -0.13 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.78 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 -0.67 1.85 0.00 1.61 3.01 -1.26 -5.07 117.46 116.93 3kxb n PHE 100 Ca 0.00 -2.10 0.00 0.00 1.01 0.00 0.00 57.45 56.36 3kxb n PHE 100 Cb 0.00 -0.28 0.00 0.00 -0.01 0.00 0.00 39.48 39.19 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 -0.63 -0.15 3.59 1.37 0.00 -1.26 -4.50 105.19 103.61 3kxb n GLY 101 Ca 0.24 -1.41 0.00 0.00 0.00 0.00 0.00 46.02 44.85 3kxb n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93