#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxb h VAL 38 N 0.00 1.26 -0.59 -0.72 2.07 -2.00 -2.31 116.25 113.97 3kxb h VAL 38 Ca 0.00 -1.13 -0.07 0.00 0.82 0.00 0.00 66.70 66.32 3kxb h VAL 38 Cb 0.00 0.90 -0.02 0.00 -1.52 0.00 0.00 31.29 30.64 3kxb h VAL 38 CO 0.00 0.40 0.08 0.22 0.02 0.00 0.00 177.57 178.29 3kxb h TYR 39 N 0.84 1.01 -0.24 1.57 3.20 -2.02 -0.24 116.97 121.09 3kxb h TYR 39 Ca 0.15 -0.13 -0.01 0.00 3.14 0.00 0.00 58.73 61.88 3kxb h TYR 39 Cb 0.55 -0.28 -0.01 0.00 1.54 0.00 0.00 36.73 38.53 3kxb h TYR 39 CO 0.03 0.87 0.10 0.87 -1.64 0.00 0.00 178.16 178.39 3kxb h LYS 40 N 0.90 0.36 -0.70 1.82 1.57 -1.93 -1.88 116.57 116.71 3kxb h LYS 40 Ca 0.18 -0.06 -0.05 0.00 -1.87 0.00 0.00 60.65 58.85 3kxb h LYS 40 Cb 0.41 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.63 3kxb h LYS 40 CO 0.01 0.40 0.25 0.28 -0.57 0.00 0.00 179.45 179.82 3kxb h VAL 41 N 0.24 1.25 -0.08 0.50 2.07 -1.23 -2.34 116.25 116.66 3kxb h VAL 41 Ca 0.08 -0.81 0.03 0.00 0.82 0.00 0.00 66.70 66.82 3kxb h VAL 41 Cb 0.17 0.44 -0.03 0.00 -1.52 0.00 0.00 31.29 30.35 3kxb h VAL 41 CO -0.01 0.32 -0.09 0.25 0.02 0.00 0.00 177.57 178.06 3kxb h LEU 42 N 1.02 -0.28 -1.98 2.57 5.85 -0.74 -1.81 115.31 119.96 3kxb h LEU 42 Ca 0.23 0.05 0.04 0.00 0.84 0.00 0.00 57.88 59.04 3kxb h LEU 42 Cb 0.24 0.14 -0.01 0.00 0.37 0.00 0.00 40.66 41.40 3kxb h LEU 42 CO -0.01 -0.13 0.10 0.11 -0.34 0.00 0.00 178.44 178.17 3kxb h LYS 43 N -0.12 0.03 -0.20 1.25 1.79 -1.06 0.40 116.57 118.66 3kxb h LYS 43 Ca 0.06 -0.00 -0.17 0.00 -2.18 0.00 0.00 60.65 58.35 3kxb h LYS 43 Cb 0.21 -0.01 -0.00 0.00 -1.58 0.00 0.00 32.23 30.85 3kxb h LYS 43 CO -0.15 0.02 -0.58 1.96 -1.08 0.00 0.00 179.45 179.62 3kxb h GLN 44 N 0.03 0.65 0.00 3.15 4.20 -0.81 -2.71 115.11 119.62 3kxb h GLN 44 Ca 0.07 -0.43 -0.19 0.00 0.06 0.00 0.00 58.65 58.16 3kxb h GLN 44 Cb 0.23 0.06 -0.03 0.00 0.30 0.00 0.00 27.48 28.03 3kxb h GLN 44 CO -0.00 1.05 -1.50 1.33 -0.67 0.00 0.00 178.83 179.03 3kxb n VAL 45 N -3.96 1.21 -3.14 -0.54 0.24 -0.65 -4.65 118.33 106.85 3kxb n VAL 45 Ca -0.04 -0.71 -0.18 0.00 -2.04 0.00 0.00 64.34 61.38 3kxb n VAL 45 Cb 0.63 -0.74 -0.05 0.00 -1.47 0.00 0.00 33.84 32.20 3kxb n VAL 45 CO 0.00 0.00 0.00 1.41 -2.14 0.00 0.00 176.83 176.10 3kxb n HIS 46 N -2.88 -2.06 -0.19 6.34 8.25 0.13 -5.00 115.22 119.81 3kxb n HIS 46 Ca -0.11 -2.55 0.23 0.00 -0.26 0.00 0.00 57.72 55.02 3kxb n HIS 46 Cb 0.87 0.73 0.61 0.00 1.12 0.00 0.00 29.99 33.33 3kxb n HIS 46 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 3kxb h PRO 47 N 5.31 0.20 -0.84 -0.41 0.11 -1.64 -1.69 132.00 133.03 3kxb h PRO 47 Ca 0.18 -0.01 -0.53 0.00 0.11 0.00 0.00 66.00 65.75 3kxb h PRO 47 Cb 0.99 -0.04 -0.28 0.00 0.11 0.00 0.00 31.00 31.77 3kxb h PRO 47 CO 0.24 0.13 0.38 -0.25 -0.21 0.00 0.00 178.00 178.29 3kxb n ASP 48 N -4.40 5.31 -4.00 -2.05 8.00 -1.26 -4.88 116.55 113.27 3kxb n ASP 48 Ca 0.18 -3.74 -0.20 0.00 0.71 0.00 0.00 54.79 51.73 3kxb n ASP 48 Cb 0.79 -0.78 -0.15 0.00 -0.02 0.00 0.00 41.12 40.95 3kxb n ASP 48 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 3kxb s THR 49 N -4.12 0.77 0.00 -3.53 2.01 -0.64 -5.15 115.64 104.98 3kxb s THR 49 Ca 0.57 -0.36 0.00 0.00 0.31 0.00 0.00 61.69 62.22 3kxb s THR 49 Cb 0.47 -0.69 0.00 0.00 0.01 0.00 0.00 72.50 72.29 3kxb s THR 49 CO 0.03 0.24 0.00 0.61 -0.69 0.00 0.00 174.62 174.81 3kxb n GLY 50 N 3.28 1.66 3.62 4.40 0.00 -1.26 -4.80 105.19 112.10 3kxb n GLY 50 Ca -0.18 -2.04 -0.02 0.00 0.00 0.00 0.00 46.02 43.77 3kxb n GLY 50 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3kxb s ILE 51 N 1.33 -0.89 0.94 -0.61 2.07 -1.26 -5.14 121.20 117.64 3kxb s ILE 51 Ca 0.00 0.01 -0.11 0.00 -1.41 0.00 0.00 60.65 59.14 3kxb s ILE 51 Cb 0.00 -0.98 0.11 0.00 0.13 0.00 0.00 42.46 41.73 3kxb s ILE 51 CO 0.00 0.00 0.87 -1.54 -1.91 0.00 0.00 174.94 172.37 3kxb n SER 52 N 5.35 -0.59 0.11 4.50 3.41 -1.26 -4.74 113.62 120.40 3kxb n SER 52 Ca -0.12 0.37 -0.01 0.00 -0.26 0.00 0.00 58.87 58.85 3kxb n SER 52 Cb 0.50 -1.37 0.28 0.00 -0.26 0.00 0.00 64.21 63.35 3kxb n SER 52 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 3kxb h SER 53 N -1.80 0.22 -0.30 4.04 4.64 -2.01 -1.17 113.55 117.16 3kxb h SER 53 Ca -0.44 -0.08 -0.10 0.00 -0.47 0.00 0.00 61.79 60.70 3kxb h SER 53 Cb 1.28 -0.06 -0.01 0.00 -0.31 0.00 0.00 62.40 63.30 3kxb h SER 53 CO 0.39 0.55 -0.22 0.11 -0.87 0.00 0.00 176.83 176.79 3kxb h LYS 54 N 0.19 0.69 -0.65 4.77 1.57 -1.99 -0.53 116.57 120.61 3kxb h LYS 54 Ca 0.02 -0.33 -0.07 0.00 -1.87 0.00 0.00 60.65 58.40 3kxb h LYS 54 Cb 0.70 -0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.98 3kxb h LYS 54 CO 0.05 0.94 0.14 0.00 -0.57 0.00 0.00 179.45 180.01 3kxb h ALA 55 N 0.74 1.02 -0.84 3.86 0.00 -1.83 -0.51 119.26 121.70 3kxb h ALA 55 Ca 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 54.91 54.69 3kxb h ALA 55 Cb 0.77 -0.25 -0.04 0.00 0.00 0.00 0.00 17.79 18.27 3kxb h ALA 55 CO 0.06 0.63 0.38 1.98 0.00 0.00 0.00 179.25 182.31 3kxb h MET 56 N 0.98 1.21 -0.69 0.00 1.85 -1.05 0.71 114.93 117.95 3kxb h MET 56 Ca 0.20 -0.19 -0.04 0.00 -0.61 0.00 0.00 59.70 59.06 3kxb h MET 56 Cb 0.38 -0.21 -0.03 0.00 0.43 0.00 0.00 31.60 32.16 3kxb h MET 56 CO 0.00 0.94 0.26 1.03 -0.40 0.00 0.00 176.91 178.75 3kxb h SER 57 N 1.20 0.95 -0.50 1.39 0.87 -0.31 0.11 113.55 117.25 3kxb h SER 57 Ca 0.28 -0.14 -0.07 0.00 -1.23 0.00 0.00 61.79 60.63 3kxb h SER 57 Cb 0.14 -0.25 -0.02 0.00 -0.44 0.00 0.00 62.40 61.84 3kxb h SER 57 CO -0.03 0.86 0.05 0.40 -0.53 0.00 0.00 176.83 177.57 3kxb h ILE 58 N 1.00 1.26 -0.20 2.23 2.04 -0.34 -1.69 117.51 121.81 3kxb h ILE 58 Ca 0.23 -0.98 -0.04 0.00 1.00 0.00 0.00 64.86 65.06 3kxb h ILE 58 Cb 0.22 0.92 -0.01 0.00 -0.74 0.00 0.00 36.82 37.21 3kxb h ILE 58 CO -0.02 0.35 -0.06 0.24 0.00 0.00 0.00 178.15 178.66 3kxb h MET 59 N 0.71 0.30 -0.29 2.37 2.86 -0.08 -0.37 114.93 120.44 3kxb h MET 59 Ca 0.15 -0.06 -0.17 0.00 -2.06 0.00 0.00 59.70 57.56 3kxb h MET 59 Cb 0.44 -0.05 -0.00 0.00 0.06 0.00 0.00 31.60 32.05 3kxb h MET 59 CO 0.02 0.39 -0.49 -0.97 1.06 0.00 0.00 176.91 176.91 3kxb h ASN 60 N 0.29 0.88 -0.75 1.22 -1.24 -0.50 -1.85 115.58 113.62 3kxb h ASN 60 Ca 0.06 -0.44 -0.03 0.00 0.71 0.00 0.00 56.30 56.60 3kxb h ASN 60 Cb 0.31 -0.25 -0.03 0.00 0.73 0.00 0.00 38.32 39.07 3kxb h ASN 60 CO 0.01 1.22 0.34 0.28 -1.29 0.00 0.00 177.43 177.99 3kxb h SER 61 N 0.63 1.00 -0.03 1.15 0.02 -0.67 -2.29 113.55 113.36 3kxb h SER 61 Ca 0.03 -0.15 -0.00 0.00 -0.84 0.00 0.00 61.79 60.83 3kxb h SER 61 Cb 1.08 -0.26 -0.00 0.00 0.14 0.00 0.00 62.40 63.36 3kxb h SER 61 CO 0.11 0.87 0.02 0.15 -1.14 0.00 0.00 176.83 176.84 3kxb h PHE 62 N 1.06 0.05 -0.60 3.45 3.57 -0.87 0.42 116.94 124.02 3kxb h PHE 62 Ca 0.25 -0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.73 3kxb h PHE 62 Cb 0.16 -0.02 -0.03 0.00 2.79 0.00 0.00 35.95 38.85 3kxb h PHE 62 CO 0.01 0.10 0.29 0.28 -2.23 0.00 0.00 178.31 176.76 3kxb h VAL 63 N -0.02 1.21 -0.61 1.41 2.07 -1.26 -0.19 116.25 118.86 3kxb h VAL 63 Ca 0.01 -0.60 -0.07 0.00 0.82 0.00 0.00 66.70 66.86 3kxb h VAL 63 Cb 0.07 0.50 -0.02 0.00 -1.52 0.00 0.00 31.29 30.31 3kxb h VAL 63 CO -0.00 0.24 0.11 0.78 0.02 0.00 0.00 177.57 178.73 3kxb h ASN 64 N 0.82 0.96 0.03 0.57 2.35 -1.31 -0.58 115.58 118.42 3kxb h ASN 64 Ca 0.21 -0.25 -0.00 0.00 -0.55 0.00 0.00 56.30 55.70 3kxb h ASN 64 Cb 0.12 -0.25 0.00 0.00 0.05 0.00 0.00 38.32 38.24 3kxb h ASN 64 CO -0.03 0.96 -0.02 -0.78 -1.65 0.00 0.00 177.43 175.92 3kxb h ASP 65 N 0.91 -0.04 -0.78 5.81 3.58 -0.58 -1.47 116.42 123.85 3kxb h ASP 65 Ca 0.19 -0.06 -0.05 0.00 0.42 0.00 0.00 57.03 57.53 3kxb h ASP 65 Cb 0.41 0.01 -0.03 0.00 1.72 0.00 0.00 39.33 41.43 3kxb h ASP 65 CO 0.01 0.03 0.30 0.58 -2.88 0.00 0.00 179.24 177.29 3kxb h VAL 66 N -0.10 1.26 0.09 2.25 2.07 -0.90 -1.12 116.25 119.80 3kxb h VAL 66 Ca -0.00 -0.83 0.02 0.00 0.82 0.00 0.00 66.70 66.70 3kxb h VAL 66 Cb 0.09 0.34 -0.03 0.00 -1.52 0.00 0.00 31.29 30.17 3kxb h VAL 66 CO 0.01 0.34 -0.25 0.15 0.02 0.00 0.00 177.57 177.84 3kxb h PHE 67 N 1.14 -0.67 -0.61 1.57 3.57 -0.93 0.05 116.94 121.06 3kxb h PHE 67 Ca 0.26 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.78 3kxb h PHE 67 Cb 0.23 0.28 -0.03 0.00 2.79 0.00 0.00 35.95 39.22 3kxb h PHE 67 CO 0.02 -0.35 0.41 0.93 -2.23 0.00 0.00 178.31 177.09 3kxb h GLU 68 N -0.44 0.81 -0.39 1.11 5.08 -1.02 0.66 114.58 120.39 3kxb h GLU 68 Ca 0.04 -0.05 -0.02 0.00 -1.00 0.00 0.00 59.36 58.32 3kxb h GLU 68 Cb 0.48 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.53 3kxb h GLU 68 CO -0.16 0.54 0.15 0.00 -1.00 0.00 0.00 179.01 178.54 3kxb h ARG 69 N 0.83 0.58 -0.31 2.33 3.08 -0.94 0.15 114.38 120.10 3kxb h ARG 69 Ca 0.22 -0.11 -0.03 0.00 0.07 0.00 0.00 59.98 60.14 3kxb h ARG 69 Cb -0.09 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 29.85 3kxb h ARG 69 CO -0.05 0.55 0.08 0.82 -1.07 0.00 0.00 179.97 180.30 3kxb h ILE 70 N 0.48 1.22 -0.56 2.04 2.04 -0.73 -2.10 117.51 119.90 3kxb h ILE 70 Ca 0.13 -0.73 -0.06 0.00 1.00 0.00 0.00 64.86 65.20 3kxb h ILE 70 Cb 0.19 1.10 -0.02 0.00 -0.74 0.00 0.00 36.82 37.35 3kxb h ILE 70 CO -0.01 0.24 0.10 0.00 0.00 0.00 0.00 178.15 178.48 3kxb h ALA 71 N 0.91 1.13 -0.01 1.87 0.00 -0.77 -0.77 119.26 121.61 3kxb h ALA 71 Ca 0.10 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.78 3kxb h ALA 71 Cb 0.29 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 17.86 3kxb h ALA 71 CO 0.00 0.58 0.01 0.78 0.00 0.00 0.00 179.25 180.62 3kxb h GLY 72 N 1.00 0.02 0.98 0.00 0.00 -0.56 0.17 103.07 104.67 3kxb h GLY 72 Ca 0.18 -0.01 0.01 0.00 0.00 0.00 0.00 47.33 47.51 3kxb h GLY 72 CO 0.01 0.01 0.56 0.83 0.00 0.00 0.00 176.54 177.95 3kxb h GLU 73 N -0.04 1.10 -0.51 4.80 4.39 -1.13 -1.41 114.58 121.78 3kxb h GLU 73 Ca 0.01 -0.07 -0.03 0.00 0.34 0.00 0.00 59.36 59.61 3kxb h GLU 73 Cb 0.06 -0.25 -0.02 0.00 -0.10 0.00 0.00 28.75 28.44 3kxb h GLU 73 CO -0.00 0.73 0.21 0.00 -1.16 0.00 0.00 179.01 178.79 3kxb h ALA 74 N 1.32 0.67 0.26 3.43 0.00 -0.81 -0.69 119.26 123.44 3kxb h ALA 74 Ca 0.32 -0.15 0.01 0.00 0.00 0.00 0.00 54.91 55.08 3kxb h ALA 74 Cb -0.10 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.46 3kxb h ALA 74 CO -0.08 0.27 -0.36 1.03 0.00 0.00 0.00 179.25 180.11 3kxb h SER 75 N 0.69 -1.01 -0.74 0.00 0.87 0.04 -0.25 113.55 113.14 3kxb h SER 75 Ca 0.17 0.10 -0.01 0.00 -1.23 0.00 0.00 61.79 60.82 3kxb h SER 75 Cb 0.19 0.36 -0.04 0.00 -0.44 0.00 0.00 62.40 62.48 3kxb h SER 75 CO -0.01 -0.48 0.44 0.03 -0.53 0.00 0.00 176.83 176.27 3kxb h ARG 76 N -0.68 1.00 -0.56 2.24 3.08 -1.23 -1.93 114.38 116.29 3kxb h ARG 76 Ca -0.00 -0.09 0.09 0.00 0.07 0.00 0.00 59.98 60.04 3kxb h ARG 76 Cb 0.65 -0.21 -0.07 0.00 0.08 0.00 0.00 29.97 30.42 3kxb h ARG 76 CO -0.13 0.72 0.17 1.25 -1.07 0.00 0.00 179.97 180.91 3kxb h LEU 77 N 1.01 0.13 -0.08 3.04 5.85 -0.76 0.22 115.31 124.71 3kxb h LEU 77 Ca 0.26 0.08 -0.00 0.00 0.84 0.00 0.00 57.88 59.06 3kxb h LEU 77 Cb -0.02 0.09 -0.00 0.00 0.37 0.00 0.00 40.66 41.09 3kxb h LEU 77 CO -0.05 0.09 0.04 0.00 -0.34 0.00 0.00 178.44 178.18 3kxb h ALA 78 N 1.41 0.10 -0.65 1.25 0.00 -0.56 -2.78 119.26 118.03 3kxb h ALA 78 Ca 0.28 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.12 3kxb h ALA 78 Cb 0.37 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.09 3kxb h ALA 78 CO -0.32 -0.33 0.41 0.45 0.00 0.00 0.00 179.25 179.46 3kxb h HIS 79 N 0.00 0.84 -0.15 0.00 3.86 -0.75 0.43 115.15 119.39 3kxb h HIS 79 Ca 0.03 0.01 0.04 0.00 -1.16 0.00 0.00 60.37 59.29 3kxb h HIS 79 Cb 0.12 -0.28 -0.01 0.00 1.06 0.00 0.00 27.41 28.31 3kxb h HIS 79 CO -0.03 0.55 0.11 1.88 0.86 0.00 0.00 177.93 181.30 3kxb h TYR 80 N 0.88 0.00 -0.53 2.45 0.99 -0.47 -1.08 116.97 119.21 3kxb h TYR 80 Ca 0.24 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.97 3kxb h TYR 80 Cb -0.06 0.00 0.00 0.00 1.00 0.00 0.00 36.73 37.67 3kxb h TYR 80 CO -0.02 0.00 0.00 0.09 -0.00 0.00 0.00 178.16 178.23 3kxb n ASN 81 N -4.35 4.75 -3.95 3.88 3.02 -0.68 -4.96 115.26 112.97 3kxb n ASN 81 Ca 0.01 -2.65 -0.27 0.00 -0.03 0.00 0.00 54.58 51.63 3kxb n ASN 81 Cb 0.24 -0.58 -0.01 0.00 -0.61 0.00 0.00 39.78 38.82 3kxb n ASN 81 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3kxb n LYS 82 N 0.64 -3.72 -4.98 3.52 5.02 -0.41 -4.96 118.16 113.26 3kxb n LYS 82 Ca 0.24 0.45 -0.32 0.00 -2.02 0.00 0.00 58.31 56.66 3kxb n LYS 82 Cb 0.94 -4.79 -0.15 0.00 -0.02 0.00 0.00 35.03 31.02 3kxb n LYS 82 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3kxb s ARG 83 N -6.52 2.85 0.00 1.97 1.81 0.06 -5.01 118.95 114.11 3kxb s ARG 83 Ca 0.16 -0.77 0.25 0.00 -1.72 0.00 0.00 55.73 53.65 3kxb s ARG 83 Cb -0.08 -2.40 0.39 0.00 -0.45 0.00 0.00 34.95 32.41 3kxb s ARG 83 CO 0.88 0.39 1.35 -1.13 -0.68 0.00 0.00 175.30 176.11 3kxb n SER 84 N 2.98 2.09 -4.36 0.23 3.41 -1.26 -4.13 113.62 112.57 3kxb n SER 84 Ca -0.18 -1.57 -0.32 0.00 -0.26 0.00 0.00 58.87 56.54 3kxb n SER 84 Cb 0.52 0.17 -0.15 0.00 -0.26 0.00 0.00 64.21 64.49 3kxb n SER 84 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 3kxb s THR 85 N -2.23 2.51 -0.31 6.66 2.01 -1.26 -5.09 115.64 117.92 3kxb s THR 85 Ca 0.26 -0.92 -0.12 0.00 0.31 0.00 0.00 61.69 61.23 3kxb s THR 85 Cb 0.19 -1.95 -0.03 0.00 0.01 0.00 0.00 72.50 70.73 3kxb s THR 85 CO 0.43 0.58 0.21 -0.63 -0.69 0.00 0.00 174.62 174.51 3kxb s ILE 86 N -0.42 5.19 0.52 1.82 1.01 -1.26 -4.92 121.20 123.13 3kxb s ILE 86 Ca 0.04 -0.11 0.04 0.00 0.00 0.00 0.00 60.65 60.63 3kxb s ILE 86 Cb -0.12 -3.59 0.01 0.00 0.01 0.00 0.00 42.46 38.78 3kxb s ILE 86 CO 0.02 0.10 0.26 0.42 0.00 0.00 0.00 174.94 175.73 3kxb s THR 87 N 1.72 1.60 0.62 2.92 -4.23 -1.26 -4.98 115.64 112.03 3kxb s THR 87 Ca 0.06 -1.66 0.34 0.00 -1.18 0.00 0.00 61.69 59.25 3kxb s THR 87 Cb -0.17 -2.26 0.38 0.00 1.34 0.00 0.00 72.50 71.79 3kxb s THR 87 CO 0.10 0.00 2.26 0.77 -0.54 0.00 0.00 174.62 177.20 3kxb h SER 88 N 1.01 0.00 -0.41 3.99 4.64 -1.99 -1.13 113.55 119.65 3kxb h SER 88 Ca -0.40 0.00 -0.12 0.00 -0.47 0.00 0.00 61.79 60.81 3kxb h SER 88 Cb 1.30 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.38 3kxb h SER 88 CO 0.64 0.00 -0.20 -0.09 -0.87 0.00 0.00 176.83 176.30 3kxb h ARG 89 N 0.00 0.86 -0.29 4.77 2.43 -1.99 -0.77 114.38 119.39 3kxb h ARG 89 Ca 0.01 -0.38 -0.10 0.00 -0.81 0.00 0.00 59.98 58.71 3kxb h ARG 89 Cb 0.10 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.62 3kxb h ARG 89 CO -0.00 1.02 -0.20 0.93 -1.51 0.00 0.00 179.97 180.21 3kxb h GLU 90 N 0.68 0.66 -1.00 0.20 4.39 -1.60 -2.28 114.58 115.63 3kxb h GLU 90 Ca 0.09 -0.31 0.11 0.00 0.34 0.00 0.00 59.36 59.59 3kxb h GLU 90 Cb 0.76 -0.01 -0.08 0.00 -0.10 0.00 0.00 28.75 29.33 3kxb h GLU 90 CO 0.06 0.91 0.63 0.82 -1.16 0.00 0.00 179.01 180.28 3kxb h ILE 91 N 0.40 0.95 -0.28 3.13 1.08 -1.36 0.35 117.51 121.79 3kxb h ILE 91 Ca 0.06 -0.35 -0.06 0.00 -0.39 0.00 0.00 64.86 64.12 3kxb h ILE 91 Cb 0.75 -0.16 -0.01 0.00 -3.07 0.00 0.00 36.82 34.33 3kxb h ILE 91 CO 0.05 0.19 -0.04 -0.61 -0.69 0.00 0.00 178.15 177.05 3kxb h GLN 92 N 1.02 0.52 -0.67 2.37 4.15 -0.96 -1.04 115.11 120.51 3kxb h GLN 92 Ca 0.48 -0.19 -0.07 0.00 0.77 0.00 0.00 58.65 59.64 3kxb h GLN 92 Cb 0.43 -0.04 -0.03 0.00 0.21 0.00 0.00 27.48 28.06 3kxb h GLN 92 CO -0.24 0.71 0.13 1.15 -1.93 0.00 0.00 178.83 178.65 3kxb h THR 93 N 0.29 1.26 -0.85 2.39 2.02 -0.74 -1.83 112.91 115.44 3kxb h THR 93 Ca 0.07 -1.01 0.03 0.00 0.77 0.00 0.00 66.41 66.28 3kxb h THR 93 Cb 0.51 0.62 -0.05 0.00 -1.74 0.00 0.00 68.15 67.49 3kxb h THR 93 CO 0.02 0.38 0.56 0.00 0.37 0.00 0.00 175.52 176.85 3kxb h ALA 94 N 1.05 1.46 -0.17 6.16 0.00 -0.13 -1.13 119.26 126.52 3kxb h ALA 94 Ca 0.21 -0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.95 3kxb h ALA 94 Cb 0.41 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 3kxb h ALA 94 CO 0.01 0.46 -0.41 0.28 0.00 0.00 0.00 179.25 179.59 3kxb h VAL 95 N 1.07 1.31 -0.08 0.00 2.07 -0.73 -0.80 116.25 119.09 3kxb h VAL 95 Ca 0.34 -1.54 -0.16 0.00 0.82 0.00 0.00 66.70 66.16 3kxb h VAL 95 Cb 0.01 1.63 -0.01 0.00 -1.52 0.00 0.00 31.29 31.40 3kxb h VAL 95 CO -0.10 0.47 -0.63 0.03 0.02 0.00 0.00 177.57 177.36 3kxb h ARG 96 N 0.32 0.31 -0.02 1.57 3.08 -0.48 -1.90 114.38 117.25 3kxb h ARG 96 Ca 0.03 -0.22 -0.23 0.00 0.07 0.00 0.00 59.98 59.62 3kxb h ARG 96 Cb 0.85 0.04 0.01 0.00 0.08 0.00 0.00 29.97 30.95 3kxb h ARG 96 CO 0.07 0.84 -0.93 -0.07 -1.07 0.00 0.00 179.97 178.81 3kxb h LEU 97 N 0.23 0.67 0.19 3.04 3.38 -1.07 -3.38 115.31 118.37 3kxb h LEU 97 Ca -0.01 -0.52 -0.33 0.00 0.09 0.00 0.00 57.88 57.11 3kxb h LEU 97 Cb 1.16 -0.20 0.01 0.00 0.09 0.00 0.00 40.66 41.72 3kxb h LEU 97 CO 0.10 1.31 -1.64 0.25 0.09 0.00 0.00 178.44 178.56 3kxb h LEU 98 N 0.31 0.62 -9.95 1.67 5.85 -1.13 -3.48 115.31 109.20 3kxb h LEU 98 Ca -0.09 -0.93 -0.53 0.00 0.84 0.00 0.00 57.88 57.18 3kxb h LEU 98 Cb 1.56 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 42.36 3kxb h LEU 98 CO 0.17 1.75 -0.05 -0.76 -0.34 0.00 0.00 178.44 179.21 3kxb s LEU 99 N -7.40 4.18 0.72 2.25 1.43 -0.72 -5.07 118.68 114.07 3kxb s LEU 99 Ca -0.16 1.06 -0.13 0.00 -1.03 0.00 0.00 54.13 53.87 3kxb s LEU 99 Cb 0.05 -3.69 0.03 0.00 0.03 0.00 0.00 46.19 42.61 3kxb s LEU 99 CO 0.85 -0.07 1.12 -2.84 0.23 0.00 0.00 176.35 175.65 3kxb s PRO 100 N -2.65 2.44 0.00 1.29 0.02 -1.26 -4.56 135.00 130.28 3kxb s PRO 100 Ca 0.47 1.38 0.00 0.00 0.02 0.00 0.00 61.00 62.87 3kxb s PRO 100 Cb -0.12 -1.91 0.00 0.00 0.02 0.00 0.00 34.50 32.49 3kxb s PRO 100 CO 0.20 -1.53 0.11 0.41 -0.33 0.00 0.00 177.00 175.86 3kxb n GLY 101 N -0.57 -0.80 0.38 0.52 0.00 -1.26 -1.53 105.19 101.92 3kxb n GLY 101 Ca 0.10 0.17 0.17 0.00 0.00 0.00 0.00 46.02 46.47 3kxb n GLY 101 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3kxb h GLU 102 N 0.00 0.56 -0.33 1.61 4.57 -2.00 -1.13 114.58 117.86 3kxb h GLU 102 Ca 0.00 -0.03 -0.11 0.00 -1.18 0.00 0.00 59.36 58.04 3kxb h GLU 102 Cb 0.00 -0.13 -0.01 0.00 -0.16 0.00 0.00 28.75 28.45 3kxb h GLU 102 CO 0.00 0.37 -0.25 -0.07 -1.18 0.00 0.00 179.01 177.88 3kxb h LEU 103 N 0.58 0.66 0.87 1.64 3.38 -1.67 -2.71 115.31 118.05 3kxb h LEU 103 Ca 0.56 -0.23 -0.04 0.00 0.09 0.00 0.00 57.88 58.25 3kxb h LEU 103 Cb 1.13 -0.18 0.01 0.00 0.09 0.00 0.00 40.66 41.71 3kxb h LEU 103 CO -0.31 0.89 -0.42 0.00 0.09 0.00 0.00 178.44 178.69 3kxb h ALA 104 N 1.16 -1.17 -0.77 1.53 0.00 -0.13 0.41 119.26 120.28 3kxb h ALA 104 Ca 0.08 -0.26 0.17 0.00 0.00 0.00 0.00 54.91 54.90 3kxb h ALA 104 Cb 0.72 0.45 -0.14 0.00 0.00 0.00 0.00 17.79 18.82 3kxb h ALA 104 CO 0.06 -1.15 -0.08 0.87 0.00 0.00 0.00 179.25 178.95 3kxb h LYS 105 N -1.20 0.05 -0.04 0.00 1.57 -1.44 0.21 116.57 115.73 3kxb h LYS 105 Ca -0.12 -0.00 -0.18 0.00 -1.87 0.00 0.00 60.65 58.48 3kxb h LYS 105 Cb 0.90 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 33.19 3kxb h LYS 105 CO 0.20 0.03 -0.75 0.45 -0.57 0.00 0.00 179.45 178.81 3kxb h HIS 106 N 0.05 0.35 -0.18 -1.35 3.86 -1.39 -2.45 115.15 114.03 3kxb h HIS 106 Ca 0.40 -0.16 -0.02 0.00 -1.16 0.00 0.00 60.37 59.43 3kxb h HIS 106 Cb 0.68 -0.05 -0.01 0.00 1.06 0.00 0.00 27.41 29.10 3kxb h HIS 106 CO -0.51 0.91 0.03 0.00 0.86 0.00 0.00 177.93 179.22 3kxb h ALA 107 N 1.05 0.24 -0.88 2.45 0.00 0.78 -2.12 119.26 120.77 3kxb h ALA 107 Ca -0.03 -0.16 0.07 0.00 0.00 0.00 0.00 54.91 54.78 3kxb h ALA 107 Cb 1.32 -0.07 -0.06 0.00 0.00 0.00 0.00 17.79 18.98 3kxb h ALA 107 CO 0.12 -0.10 0.55 0.28 0.00 0.00 0.00 179.25 180.10 3kxb h VAL 108 N 0.09 1.04 -0.43 0.00 2.07 -0.66 0.65 116.25 119.01 3kxb h VAL 108 Ca 0.06 -0.34 -0.05 0.00 0.82 0.00 0.00 66.70 67.18 3kxb h VAL 108 Cb 0.30 -0.04 -0.02 0.00 -1.52 0.00 0.00 31.29 30.01 3kxb h VAL 108 CO 0.00 0.18 0.07 0.28 0.02 0.00 0.00 177.57 178.12 3kxb h SER 109 N 0.99 0.68 -0.27 0.57 0.02 -1.26 0.87 113.55 115.15 3kxb h SER 109 Ca 0.39 -0.26 -0.09 0.00 -0.84 0.00 0.00 61.79 60.99 3kxb h SER 109 Cb 0.19 -0.18 -0.02 0.00 0.14 0.00 0.00 62.40 62.53 3kxb h SER 109 CO -0.18 0.77 -0.12 -0.33 -1.14 0.00 0.00 176.83 175.83 3kxb h GLU 110 N 0.57 0.69 -0.03 3.45 4.39 -0.90 -0.10 114.58 122.65 3kxb h GLU 110 Ca 0.13 -0.22 -0.01 0.00 0.34 0.00 0.00 59.36 59.60 3kxb h GLU 110 Cb 0.38 -0.06 -0.00 0.00 -0.10 0.00 0.00 28.75 28.97 3kxb h GLU 110 CO 0.01 0.79 -0.02 0.78 -1.16 0.00 0.00 179.01 179.41 3kxb h GLY 111 N 0.97 0.06 0.68 -3.84 0.00 -0.65 -1.49 103.07 98.81 3kxb h GLY 111 Ca 0.11 -0.06 0.05 0.00 0.00 0.00 0.00 47.33 47.42 3kxb h GLY 111 CO 0.04 0.06 0.17 -0.84 0.00 0.00 0.00 176.54 175.97 3kxb h THR 112 N -0.39 0.91 -0.63 4.70 2.02 -0.74 -1.86 112.91 116.93 3kxb h THR 112 Ca 0.00 -0.12 -0.02 0.00 0.77 0.00 0.00 66.41 67.04 3kxb h THR 112 Cb 0.49 0.52 -0.03 0.00 -1.74 0.00 0.00 68.15 67.39 3kxb h THR 112 CO 0.01 0.06 0.31 0.50 0.37 0.00 0.00 175.52 176.77 3kxb h LYS 113 N 0.35 0.88 -0.08 6.66 3.64 -0.99 -0.88 116.57 126.16 3kxb h LYS 113 Ca 0.19 -0.11 -0.17 0.00 -1.27 0.00 0.00 60.65 59.30 3kxb h LYS 113 Cb 0.15 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 31.79 3kxb h LYS 113 CO -0.17 0.67 -0.67 0.00 -2.27 0.00 0.00 179.45 177.01 3kxb h ALA 114 N 1.46 0.69 -0.09 5.00 0.00 -0.77 -1.63 119.26 123.92 3kxb h ALA 114 Ca 0.22 -0.58 -0.16 0.00 0.00 0.00 0.00 54.91 54.39 3kxb h ALA 114 Cb 0.07 -0.07 0.01 0.00 0.00 0.00 0.00 17.79 17.80 3kxb h ALA 114 CO -0.03 0.75 -0.57 0.28 0.00 0.00 0.00 179.25 179.68 3kxb h VAL 115 N 0.25 1.36 -0.22 0.00 2.07 -1.02 0.15 116.25 118.84 3kxb h VAL 115 Ca -0.02 -1.90 0.01 0.00 0.82 0.00 0.00 66.70 65.62 3kxb h VAL 115 Cb 1.22 2.23 -0.02 0.00 -1.52 0.00 0.00 31.29 33.21 3kxb h VAL 115 CO 0.11 0.57 0.12 0.74 0.02 0.00 0.00 177.57 179.13 3kxb h THR 116 N 0.15 1.01 -0.19 2.57 2.02 -1.17 0.17 112.91 117.47 3kxb h THR 116 Ca -0.05 -0.08 -0.01 0.00 0.77 0.00 0.00 66.41 67.04 3kxb h THR 116 Cb 1.22 0.74 -0.01 0.00 -1.74 0.00 0.00 68.15 68.37 3kxb h THR 116 CO 0.12 0.04 0.10 0.50 0.37 0.00 0.00 175.52 176.65 3kxb h LYS 117 N 0.25 0.28 -0.98 6.66 3.64 -1.29 -2.65 116.57 122.48 3kxb h LYS 117 Ca 0.09 -0.04 0.07 0.00 -1.27 0.00 0.00 60.65 59.50 3kxb h LYS 117 Cb 0.01 -0.05 -0.07 0.00 -0.41 0.00 0.00 32.23 31.71 3kxb h LYS 117 CO -0.05 0.29 0.63 -0.92 -2.27 0.00 0.00 179.45 177.14 3kxb h TYR 118 N 0.19 1.16 0.00 1.91 3.20 -0.65 -1.72 116.97 121.06 3kxb h TYR 118 Ca 0.07 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.97 3kxb h TYR 118 Cb 0.11 -0.38 0.00 0.00 1.54 0.00 0.00 36.73 38.00 3kxb h TYR 118 CO -0.03 0.60 0.00 2.41 -1.64 0.00 0.00 178.16 179.50 3kxb n THR 119 N -4.50 0.82 -0.46 1.81 -1.04 0.55 -3.17 114.28 108.29 3kxb n THR 119 Ca 0.15 0.18 0.10 0.00 -2.04 0.00 0.00 64.05 62.45 3kxb n THR 119 Cb 0.20 -0.97 0.31 0.00 -1.82 0.00 0.00 70.33 68.05 3kxb n THR 119 CO 0.00 0.00 0.00 -1.54 -0.64 0.00 0.00 175.07 172.89 3kxb n SER 120 N -1.78 4.13 -4.22 8.00 3.41 -0.65 -4.91 113.62 117.60 3kxb n SER 120 Ca 0.04 -2.20 -0.35 0.00 -0.26 0.00 0.00 58.87 56.09 3kxb n SER 120 Cb 0.22 -0.49 -0.14 0.00 -0.26 0.00 0.00 64.21 63.54 3kxb n SER 120 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3kxb s ALA 121 N -1.38 2.78 -2.00 7.33 0.00 -1.19 -5.09 121.76 122.22 3kxb s ALA 121 Ca 0.46 -1.51 0.08 0.00 0.00 0.00 0.00 51.96 50.99 3kxb s ALA 121 Cb 0.27 -1.81 0.45 0.00 0.00 0.00 0.00 23.12 22.03 3kxb s ALA 121 CO 0.27 -0.91 0.91 1.17 0.00 0.00 0.00 175.76 177.20