#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxb n LYS 28 N 0.00 0.00 -3.38 2.89 3.00 -1.26 -5.06 118.16 114.35 3kxb n LYS 28 Ca 0.00 0.00 -0.17 0.00 -0.00 0.00 0.00 58.31 58.14 3kxb n LYS 28 Cb 0.00 0.00 0.08 0.00 0.00 0.00 0.00 35.03 35.11 3kxb n LYS 28 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.40 177.65 3kxb n THR 29 N -0.13 -7.06 -4.15 3.15 -2.24 -1.26 -5.01 114.28 97.58 3kxb n THR 29 Ca 0.00 -0.81 -0.23 0.00 -2.27 0.00 0.00 64.05 60.74 3kxb n THR 29 Cb 0.00 -5.48 -0.07 0.00 -2.10 0.00 0.00 70.33 62.69 3kxb n THR 29 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kxb s ARG 30 N -5.06 2.35 -0.29 -0.78 1.70 -1.26 -5.10 118.95 110.51 3kxb s ARG 30 Ca 0.17 -1.53 -0.03 0.00 -0.47 0.00 0.00 55.73 53.87 3kxb s ARG 30 Cb -0.02 -2.16 0.11 0.00 -0.57 0.00 0.00 34.95 32.30 3kxb s ARG 30 CO 0.74 0.16 0.18 0.21 -1.08 0.00 0.00 175.30 175.51 3kxb s LYS 31 N -3.81 0.23 0.71 3.89 2.36 -1.26 -5.14 119.74 116.73 3kxb s LYS 31 Ca 0.36 -0.40 -0.13 0.00 -2.55 0.00 0.00 55.97 53.25 3kxb s LYS 31 Cb -0.03 -1.00 0.03 0.00 -1.05 0.00 0.00 37.83 35.77 3kxb s LYS 31 CO 0.22 -1.02 1.10 -1.21 1.55 0.00 0.00 175.35 175.99 3kxb s GLU 32 N 2.18 2.57 -0.15 4.03 2.02 -1.26 -5.06 118.70 123.03 3kxb s GLU 32 Ca 0.09 1.26 -0.30 0.00 0.02 0.00 0.00 54.97 56.04 3kxb s GLU 32 Cb -0.15 -1.93 0.12 0.00 0.10 0.00 0.00 34.13 32.26 3kxb s GLU 32 CO -0.36 -1.41 0.94 0.45 0.02 0.00 0.00 175.26 174.91 3kxb s SER 33 N -3.02 -0.43 0.00 -0.19 0.15 -1.26 -5.05 113.70 103.89 3kxb s SER 33 Ca 0.64 0.52 0.26 0.00 0.70 0.00 0.00 55.95 58.07 3kxb s SER 33 Cb -0.18 0.41 1.54 0.00 -1.71 0.00 0.00 66.02 66.08 3kxb s SER 33 CO 0.49 -0.37 1.92 -1.22 1.20 0.00 0.00 173.24 175.26 3kxb n TYR 34 N 0.92 0.00 -0.27 3.44 4.01 -1.26 -4.42 117.16 119.58 3kxb n TYR 34 Ca -0.12 0.00 -0.03 0.00 -0.16 0.00 0.00 57.90 57.59 3kxb n TYR 34 Cb 0.57 -0.04 0.03 0.00 -0.31 0.00 0.00 39.34 39.60 3kxb n TYR 34 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3kxb h ALA 35 N 3.60 0.12 -0.51 -0.72 0.00 -1.96 -1.58 119.26 118.20 3kxb h ALA 35 Ca 0.00 0.22 0.08 0.00 0.00 0.00 0.00 54.91 55.21 3kxb h ALA 35 Cb 0.03 0.82 -0.06 0.00 0.00 0.00 0.00 17.79 18.57 3kxb h ALA 35 CO 0.00 -0.61 0.14 0.82 0.00 0.00 0.00 179.25 179.60 3kxb h ILE 36 N -0.09 0.77 0.00 0.00 2.04 -2.00 0.66 117.51 118.89 3kxb h ILE 36 Ca 0.29 -0.10 0.00 0.00 1.00 0.00 0.00 64.86 66.05 3kxb h ILE 36 Cb 0.57 0.44 0.00 0.00 -0.74 0.00 0.00 36.82 37.09 3kxb h ILE 36 CO -0.79 0.05 -0.20 -1.22 0.00 0.00 0.00 178.15 175.99 3kxb n TYR 37 N -5.06 0.64 0.00 1.37 4.01 -0.88 -0.94 117.16 116.30 3kxb n TYR 37 Ca 0.06 0.19 -0.17 0.00 -0.16 0.00 0.00 57.90 57.81 3kxb n TYR 37 Cb 0.23 -0.76 -0.11 0.00 -0.31 0.00 0.00 39.34 38.39 3kxb n TYR 37 CO 0.00 0.00 0.00 0.28 -0.46 0.00 0.00 176.86 176.68 3kxb h VAL 38 N 0.00 1.45 0.00 -0.72 2.07 -0.81 -2.93 116.25 115.31 3kxb h VAL 38 Ca 0.00 -2.11 0.00 0.00 0.82 0.00 0.00 66.70 65.41 3kxb h VAL 38 Cb 0.69 2.67 0.00 0.00 -1.52 0.00 0.00 31.29 33.13 3kxb h VAL 38 CO 0.00 0.61 0.00 0.00 0.02 0.00 0.00 177.57 178.20 3kxb n TYR 39 N -4.24 0.00 0.00 1.57 9.36 0.18 -0.72 117.16 123.31 3kxb n TYR 39 Ca -0.11 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.11 3kxb n TYR 39 Cb 0.67 -0.07 0.00 0.00 -0.63 0.00 0.00 39.34 39.31 3kxb n TYR 39 CO 0.00 0.00 0.00 1.63 0.22 0.00 0.00 176.86 178.71 3kxb n LYS 40 N -1.05 0.00 -0.26 2.98 5.02 -0.12 0.17 118.16 124.91 3kxb n LYS 40 Ca 0.00 0.07 0.06 0.00 -2.02 0.00 0.00 58.31 56.42 3kxb n LYS 40 Cb 0.00 -0.10 0.18 0.00 -0.02 0.00 0.00 35.03 35.09 3kxb n LYS 40 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 3kxb h VAL 41 N 0.00 0.36 -0.98 -0.18 2.07 -1.44 0.75 116.25 116.83 3kxb h VAL 41 Ca 0.00 -0.05 0.25 0.00 0.82 0.00 0.00 66.70 67.72 3kxb h VAL 41 Cb 0.00 0.21 -0.07 0.00 -1.52 0.00 0.00 31.29 29.91 3kxb h VAL 41 CO 0.00 0.02 0.66 0.25 0.02 0.00 0.00 177.57 178.53 3kxb h LEU 42 N 0.14 0.31 0.00 2.57 5.85 0.40 -2.19 115.31 122.39 3kxb h LEU 42 Ca 0.43 0.05 -0.16 0.00 0.84 0.00 0.00 57.88 59.03 3kxb h LEU 42 Cb 0.77 -0.01 -0.03 0.00 0.37 0.00 0.00 40.66 41.76 3kxb h LEU 42 CO -0.64 0.09 -0.94 0.11 -0.34 0.00 0.00 178.44 176.72 3kxb h LYS 43 N 0.29 0.00 -0.12 1.25 1.79 0.13 0.51 116.57 120.43 3kxb h LYS 43 Ca 0.52 0.00 -0.23 0.00 -2.18 0.00 0.00 60.65 58.76 3kxb h LYS 43 Cb 1.50 0.00 0.01 0.00 -1.58 0.00 0.00 32.23 32.17 3kxb h LYS 43 CO -0.17 0.59 -0.84 1.96 -1.08 0.00 0.00 179.45 179.91 3kxb h GLN 44 N 0.00 0.77 0.23 3.15 4.20 -1.17 -2.80 115.11 119.50 3kxb h GLN 44 Ca -0.07 -0.67 -0.33 0.00 0.06 0.00 0.00 58.65 57.64 3kxb h GLN 44 Cb 1.59 0.15 0.04 0.00 0.30 0.00 0.00 27.48 29.56 3kxb h GLN 44 CO 0.08 1.27 -1.43 0.28 -0.67 0.00 0.00 178.83 178.36 3kxb h VAL 45 N 0.51 1.29 -2.33 -0.54 2.07 -1.36 -3.43 116.25 112.45 3kxb h VAL 45 Ca -0.07 -2.66 -0.34 0.00 0.82 0.00 0.00 66.70 64.45 3kxb h VAL 45 Cb 1.48 3.00 -0.35 0.00 -1.52 0.00 0.00 31.29 33.90 3kxb h VAL 45 CO 0.17 0.80 -0.64 -1.00 0.02 0.00 0.00 177.57 176.91 3kxb s HIS 46 N -2.66 -0.32 0.05 1.57 3.76 0.18 -5.03 115.29 112.83 3kxb s HIS 46 Ca -0.09 -0.10 0.19 0.00 -0.15 0.00 0.00 55.06 54.91 3kxb s HIS 46 Cb 0.04 -0.47 0.55 0.00 1.11 0.00 0.00 32.58 33.81 3kxb s HIS 46 CO 0.94 -0.80 1.67 -1.35 -0.85 0.00 0.00 174.74 174.35 3kxb h PRO 47 N 8.29 0.00 -0.19 8.40 0.11 -1.67 -3.19 132.00 143.75 3kxb h PRO 47 Ca -0.15 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.96 3kxb h PRO 47 Cb 1.09 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.20 3kxb h PRO 47 CO 0.33 0.37 0.00 -0.25 -0.21 0.00 0.00 178.00 178.24 3kxb n ASP 48 N -3.39 3.16 -4.82 -2.05 8.00 -1.26 -4.95 116.55 111.24 3kxb n ASP 48 Ca 0.01 -1.97 -0.34 0.00 0.71 0.00 0.00 54.79 53.20 3kxb n ASP 48 Cb 0.56 -0.11 -0.06 0.00 -0.02 0.00 0.00 41.12 41.48 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 -1.70 4.98 0.54 -3.53 2.01 -1.21 -5.12 115.64 111.61 3kxb s THR 49 Ca 0.32 -0.26 0.05 0.00 0.31 0.00 0.00 61.69 62.10 3kxb s THR 49 Cb 0.21 -3.27 0.05 0.00 0.01 0.00 0.00 72.50 69.49 3kxb s THR 49 CO 0.30 0.39 0.38 0.61 -0.69 0.00 0.00 174.62 175.60 3kxb n GLY 50 N 1.27 2.80 3.15 4.40 0.00 -1.26 -4.94 105.19 110.61 3kxb n GLY 50 Ca -0.14 -2.30 -0.12 0.00 0.00 0.00 0.00 46.02 43.46 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 -2.68 -0.02 0.75 -0.61 2.07 -1.26 -5.16 121.20 114.29 3kxb s ILE 51 Ca 0.29 0.08 -0.11 0.00 -1.41 0.00 0.00 60.65 59.49 3kxb s ILE 51 Cb -0.02 -0.44 0.04 0.00 0.13 0.00 0.00 42.46 42.17 3kxb s ILE 51 CO 0.18 0.03 1.08 -0.94 -1.91 0.00 0.00 174.94 173.38 3kxb s SER 52 N 0.84 4.92 0.10 4.50 1.04 -1.26 -4.86 113.70 118.98 3kxb s SER 52 Ca -0.06 1.44 -0.24 0.00 0.48 0.00 0.00 55.95 57.57 3kxb s SER 52 Cb -0.07 -2.24 -0.13 0.00 0.10 0.00 0.00 66.02 63.69 3kxb s SER 52 CO -0.06 -1.71 1.71 -1.28 0.98 0.00 0.00 173.24 172.88 3kxb h SER 53 N -0.91 -0.21 -0.54 7.02 0.87 -2.01 -1.05 113.55 116.72 3kxb h SER 53 Ca -0.45 0.02 0.10 0.00 -1.23 0.00 0.00 61.79 60.23 3kxb h SER 53 Cb 1.24 0.08 -0.03 0.00 -0.44 0.00 0.00 62.40 63.25 3kxb h SER 53 CO 0.58 -0.12 0.37 0.11 -0.53 0.00 0.00 176.83 177.24 3kxb h LYS 54 N -0.17 0.30 -0.17 2.24 1.57 -2.00 -0.74 116.57 117.60 3kxb h LYS 54 Ca 0.01 -0.02 -0.20 0.00 -1.87 0.00 0.00 60.65 58.57 3kxb h LYS 54 Cb 0.17 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.42 3kxb h LYS 54 CO -0.03 0.20 -0.68 0.00 -0.57 0.00 0.00 179.45 178.36 3kxb h ALA 55 N 1.73 0.47 -0.49 3.86 0.00 -1.74 -2.54 119.26 120.55 3kxb h ALA 55 Ca 0.25 -0.57 -0.06 0.00 0.00 0.00 0.00 54.91 54.53 3kxb h ALA 55 Cb 0.59 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 3kxb h ALA 55 CO -0.06 0.70 0.06 1.98 0.00 0.00 0.00 179.25 181.94 3kxb h MET 56 N 0.50 0.77 -0.50 0.00 1.85 0.09 -1.26 114.93 116.37 3kxb h MET 56 Ca -0.02 -0.18 -0.06 0.00 -0.61 0.00 0.00 59.70 58.83 3kxb h MET 56 Cb 1.28 -0.11 -0.02 0.00 0.43 0.00 0.00 31.60 33.18 3kxb h MET 56 CO 0.14 0.74 0.07 1.03 -0.40 0.00 0.00 176.91 178.49 3kxb h SER 57 N 0.74 0.75 -0.26 1.39 0.87 -1.12 0.20 113.55 116.11 3kxb h SER 57 Ca 0.16 -0.15 -0.04 0.00 -1.23 0.00 0.00 61.79 60.53 3kxb h SER 57 Cb 0.36 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 62.11 3kxb h SER 57 CO 0.01 0.77 0.02 0.40 -0.53 0.00 0.00 176.83 177.50 3kxb h ILE 58 N 0.76 1.24 -0.45 2.23 2.04 -0.93 -1.86 117.51 120.55 3kxb h ILE 58 Ca 0.16 -0.85 -0.02 0.00 1.00 0.00 0.00 64.86 65.14 3kxb h ILE 58 Cb 0.36 1.29 -0.02 0.00 -0.74 0.00 0.00 36.82 37.71 3kxb h ILE 58 CO 0.01 0.27 0.19 0.24 0.00 0.00 0.00 178.15 178.86 3kxb h MET 59 N 0.25 0.64 -0.12 2.37 2.86 -0.83 0.13 114.93 120.22 3kxb h MET 59 Ca 0.08 -0.08 -0.01 0.00 -2.06 0.00 0.00 59.70 57.62 3kxb h MET 59 Cb 0.38 -0.12 -0.00 0.00 0.06 0.00 0.00 31.60 31.91 3kxb h MET 59 CO 0.01 0.52 0.02 -0.97 1.06 0.00 0.00 176.91 177.56 3kxb h ASN 60 N 0.64 0.19 -0.91 1.22 -1.24 -0.74 -0.72 115.58 114.01 3kxb h ASN 60 Ca 0.16 -0.25 0.07 0.00 0.71 0.00 0.00 56.30 56.99 3kxb h ASN 60 Cb 0.12 -0.05 -0.07 0.00 0.73 0.00 0.00 38.32 39.05 3kxb h ASN 60 CO -0.02 0.39 0.57 0.28 -1.29 0.00 0.00 177.43 177.36 3kxb h SER 61 N -0.02 0.88 -0.64 1.15 0.02 -0.82 -1.58 113.55 112.54 3kxb h SER 61 Ca 0.04 0.02 -0.00 0.00 -0.84 0.00 0.00 61.79 61.01 3kxb h SER 61 Cb 0.28 -0.16 -0.03 0.00 0.14 0.00 0.00 62.40 62.62 3kxb h SER 61 CO 0.00 0.55 0.39 0.15 -1.14 0.00 0.00 176.83 176.78 3kxb h PHE 62 N 1.01 0.84 -0.37 3.45 3.57 -0.60 0.60 116.94 125.44 3kxb h PHE 62 Ca 0.40 0.00 -0.15 0.00 3.53 0.00 0.00 57.97 61.75 3kxb h PHE 62 Cb 0.22 -0.28 -0.01 0.00 2.79 0.00 0.00 35.95 38.68 3kxb h PHE 62 CO -0.02 0.56 -0.37 0.28 -2.23 0.00 0.00 178.31 176.53 3kxb h VAL 63 N 0.86 1.28 -0.46 1.41 2.07 -0.52 -1.89 116.25 119.00 3kxb h VAL 63 Ca 0.23 -1.54 -0.13 0.00 0.82 0.00 0.00 66.70 66.08 3kxb h VAL 63 Cb -0.03 1.38 -0.01 0.00 -1.52 0.00 0.00 31.29 31.10 3kxb h VAL 63 CO -0.04 0.51 -0.23 0.78 0.02 0.00 0.00 177.57 178.61 3kxb h ASN 64 N 0.72 0.97 0.10 0.57 2.35 -1.16 -0.87 115.58 118.26 3kxb h ASN 64 Ca 0.06 -0.37 -0.01 0.00 -0.55 0.00 0.00 56.30 55.44 3kxb h ASN 64 Cb 0.95 -0.27 0.00 0.00 0.05 0.00 0.00 38.32 39.05 3kxb h ASN 64 CO 0.09 1.15 -0.05 -0.78 -1.65 0.00 0.00 177.43 176.19 3kxb h ASP 65 N 0.82 -0.12 -0.83 5.81 3.58 -0.80 -0.94 116.42 123.94 3kxb h ASP 65 Ca 0.10 -0.20 0.00 0.00 0.42 0.00 0.00 57.03 57.36 3kxb h ASP 65 Cb 0.80 0.03 -0.04 0.00 1.72 0.00 0.00 39.33 41.83 3kxb h ASP 65 CO 0.07 0.14 0.52 0.58 -2.88 0.00 0.00 179.24 177.66 3kxb h VAL 66 N -0.37 1.22 0.17 2.25 2.07 -1.30 -0.25 116.25 120.04 3kxb h VAL 66 Ca -0.01 -0.45 -0.01 0.00 0.82 0.00 0.00 66.70 67.05 3kxb h VAL 66 Cb 0.31 0.03 0.00 0.00 -1.52 0.00 0.00 31.29 30.11 3kxb h VAL 66 CO 0.02 0.23 -0.08 0.15 0.02 0.00 0.00 177.57 177.91 3kxb h PHE 67 N 1.13 -0.21 -0.53 1.57 3.57 -0.98 -0.72 116.94 120.77 3kxb h PHE 67 Ca 0.30 -0.00 -0.05 0.00 3.53 0.00 0.00 57.97 61.74 3kxb h PHE 67 Cb -0.08 0.07 -0.02 0.00 2.79 0.00 0.00 35.95 38.70 3kxb h PHE 67 CO 0.00 -0.13 0.11 0.93 -2.23 0.00 0.00 178.31 176.99 3kxb h GLU 68 N -0.23 0.82 -0.24 1.11 5.08 -0.68 0.03 114.58 120.48 3kxb h GLU 68 Ca -0.02 -0.17 -0.04 0.00 -1.00 0.00 0.00 59.36 58.13 3kxb h GLU 68 Cb 0.18 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.30 3kxb h GLU 68 CO 0.04 0.75 0.00 0.00 -1.00 0.00 0.00 179.01 178.80 3kxb h ARG 69 N 0.79 0.42 -0.37 2.33 3.08 -0.84 -0.16 114.38 119.62 3kxb h ARG 69 Ca 0.17 -0.13 -0.07 0.00 0.07 0.00 0.00 59.98 60.02 3kxb h ARG 69 Cb 0.31 -0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.31 3kxb h ARG 69 CO 0.00 0.59 -0.03 0.82 -1.07 0.00 0.00 179.97 180.29 3kxb h ILE 70 N 0.19 1.27 -0.62 2.04 2.04 -0.92 -2.45 117.51 119.05 3kxb h ILE 70 Ca 0.07 -1.05 -0.07 0.00 1.00 0.00 0.00 64.86 64.80 3kxb h ILE 70 Cb 0.40 1.20 -0.02 0.00 -0.74 0.00 0.00 36.82 37.66 3kxb h ILE 70 CO 0.01 0.35 0.10 0.00 0.00 0.00 0.00 178.15 178.61 3kxb h ALA 71 N 0.86 0.82 -0.10 1.87 0.00 -0.98 -1.55 119.26 120.18 3kxb h ALA 71 Ca 0.10 -0.26 0.02 0.00 0.00 0.00 0.00 54.91 54.77 3kxb h ALA 71 Cb 0.51 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 3kxb h ALA 71 CO 0.03 0.58 0.00 0.78 0.00 0.00 0.00 179.25 180.63 3kxb h GLY 72 N 0.93 0.09 1.40 0.00 0.00 -0.92 0.92 103.07 105.49 3kxb h GLY 72 Ca 0.19 0.01 -0.07 0.00 0.00 0.00 0.00 47.33 47.46 3kxb h GLY 72 CO 0.01 -0.01 -0.00 -2.09 0.00 0.00 0.00 176.54 174.45 3kxb h GLU 73 N 0.04 0.74 -0.56 4.80 4.57 -1.34 -1.02 114.58 121.80 3kxb h GLU 73 Ca 0.05 -0.19 -0.06 0.00 -1.18 0.00 0.00 59.36 57.97 3kxb h GLU 73 Cb 0.05 -0.09 -0.02 0.00 -0.16 0.00 0.00 28.75 28.53 3kxb h GLU 73 CO -0.08 0.75 0.12 0.00 -1.18 0.00 0.00 179.01 178.63 3kxb h ALA 74 N 1.30 0.74 0.16 2.92 0.00 -0.97 0.19 119.26 123.60 3kxb h ALA 74 Ca 0.14 -0.23 0.01 0.00 0.00 0.00 0.00 54.91 54.83 3kxb h ALA 74 Cb 0.43 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 3kxb h ALA 74 CO 0.02 0.46 -0.25 1.03 0.00 0.00 0.00 179.25 180.51 3kxb h SER 75 N 0.81 -0.69 -0.53 0.00 0.87 -0.28 -0.64 113.55 113.09 3kxb h SER 75 Ca 0.17 0.08 0.07 0.00 -1.23 0.00 0.00 61.79 60.87 3kxb h SER 75 Cb 0.37 0.25 -0.06 0.00 -0.44 0.00 0.00 62.40 62.53 3kxb h SER 75 CO 0.01 -0.34 0.22 0.03 -0.53 0.00 0.00 176.83 176.21 3kxb h ARG 76 N -0.48 0.41 -0.50 2.24 3.08 -1.03 -0.94 114.38 117.16 3kxb h ARG 76 Ca 0.02 -0.02 0.08 0.00 0.07 0.00 0.00 59.98 60.12 3kxb h ARG 76 Cb 0.48 -0.09 -0.07 0.00 0.08 0.00 0.00 29.97 30.37 3kxb h ARG 76 CO -0.11 0.27 0.13 -0.07 -1.07 0.00 0.00 179.97 179.12 3kxb h LEU 77 N 0.43 0.07 -0.45 3.04 3.38 -0.38 0.33 115.31 121.73 3kxb h LEU 77 Ca 0.25 0.08 -0.07 0.00 0.09 0.00 0.00 57.88 58.23 3kxb h LEU 77 Cb 0.24 0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.07 3kxb h LEU 77 CO -0.23 0.06 -0.01 0.00 0.09 0.00 0.00 178.44 178.36 3kxb h ALA 78 N 1.37 0.60 -0.10 1.53 0.00 -0.59 -2.40 119.26 119.68 3kxb h ALA 78 Ca 0.25 -0.28 0.03 0.00 0.00 0.00 0.00 54.91 54.91 3kxb h ALA 78 Cb 0.31 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 3kxb h ALA 78 CO -0.30 0.41 -0.07 0.45 0.00 0.00 0.00 179.25 179.74 3kxb h HIS 79 N 0.64 -0.18 -0.62 0.00 3.86 -0.54 0.21 115.15 118.52 3kxb h HIS 79 Ca 0.13 0.01 0.12 0.00 -1.16 0.00 0.00 60.37 59.47 3kxb h HIS 79 Cb 0.51 0.09 -0.09 0.00 1.06 0.00 0.00 27.41 28.99 3kxb h HIS 79 CO 0.04 -0.12 0.12 1.88 0.86 0.00 0.00 177.93 180.71 3kxb h TYR 80 N -0.08 0.19 -0.34 2.45 0.05 -0.18 -0.20 116.97 118.85 3kxb h TYR 80 Ca 0.07 0.04 -0.02 0.00 0.05 0.00 0.00 58.73 58.86 3kxb h TYR 80 Cb 0.18 0.01 -0.01 0.00 1.01 0.00 0.00 36.73 37.92 3kxb h TYR 80 CO -0.19 -0.06 0.03 0.09 -1.05 0.00 0.00 178.16 176.98 3kxb n ASN 81 N -5.15 3.65 -4.04 3.88 3.02 -0.92 -4.91 115.26 110.78 3kxb n ASN 81 Ca 0.10 -2.55 -0.27 0.00 -0.03 0.00 0.00 54.58 51.83 3kxb n ASN 81 Cb 0.35 -0.61 -0.04 0.00 -0.61 0.00 0.00 39.78 38.87 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 0.29 -2.82 -4.99 3.52 5.02 -0.09 -4.97 118.16 114.13 3kxb n LYS 82 Ca 0.17 0.34 -0.32 0.00 -2.02 0.00 0.00 58.31 56.48 3kxb n LYS 82 Cb 0.81 -4.38 -0.14 0.00 -0.02 0.00 0.00 35.03 31.30 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 -6.74 2.27 0.22 1.97 1.81 0.67 -5.02 118.95 114.14 3kxb s ARG 83 Ca 0.05 -0.84 0.24 0.00 -1.72 0.00 0.00 55.73 53.46 3kxb s ARG 83 Cb -0.03 -2.22 0.38 0.00 -0.45 0.00 0.00 34.95 32.63 3kxb s ARG 83 CO 0.91 0.58 1.43 0.77 -0.68 0.00 0.00 175.30 178.31 3kxb h SER 84 N 5.22 0.00 -3.65 0.23 0.02 -1.93 -3.38 113.55 110.07 3kxb h SER 84 Ca -0.46 -0.08 -0.68 0.00 -0.84 0.00 0.00 61.79 59.73 3kxb h SER 84 Cb 1.14 0.00 -0.19 0.00 0.14 0.00 0.00 62.40 63.50 3kxb h SER 84 CO 0.48 0.04 -0.69 -0.89 -1.14 0.00 0.00 176.83 174.63 3kxb s THR 85 N -3.20 3.72 -0.41 -2.27 2.01 -1.26 -5.08 115.64 109.16 3kxb s THR 85 Ca 0.06 -0.51 -0.12 0.00 0.31 0.00 0.00 61.69 61.43 3kxb s THR 85 Cb 0.11 -2.54 0.04 0.00 0.01 0.00 0.00 72.50 70.13 3kxb s THR 85 CO 0.70 0.57 0.26 -0.63 -0.69 0.00 0.00 174.62 174.83 3kxb s ILE 86 N -0.84 4.71 0.53 1.82 1.01 -1.26 -4.88 121.20 122.29 3kxb s ILE 86 Ca 0.13 -0.98 0.07 0.00 0.00 0.00 0.00 60.65 59.87 3kxb s ILE 86 Cb -0.11 -3.71 0.07 0.00 0.01 0.00 0.00 42.46 38.72 3kxb s ILE 86 CO 0.02 -0.36 0.60 0.35 0.00 0.00 0.00 174.94 175.55 3kxb n THR 87 N 5.04 0.00 0.30 2.92 -2.24 -1.26 -4.98 114.28 114.06 3kxb n THR 87 Ca -0.11 -1.88 0.17 0.00 -2.27 0.00 0.00 64.05 59.96 3kxb n THR 87 Cb 0.45 -0.36 0.77 0.00 -2.10 0.00 0.00 70.33 69.09 3kxb n THR 87 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 3kxb h SER 88 N 0.29 0.00 -0.41 3.42 4.64 -1.99 -2.19 113.55 117.31 3kxb h SER 88 Ca -0.28 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 60.93 3kxb h SER 88 Cb 1.17 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.24 3kxb h SER 88 CO 0.42 0.00 -0.16 -0.09 -0.87 0.00 0.00 176.83 176.13 3kxb h ARG 89 N 0.00 0.83 -0.56 4.77 2.43 -1.99 -1.65 114.38 118.21 3kxb h ARG 89 Ca 0.00 -0.35 -0.09 0.00 -0.81 0.00 0.00 59.98 58.74 3kxb h ARG 89 Cb 0.35 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.85 3kxb h ARG 89 CO 0.00 0.98 0.01 0.93 -1.51 0.00 0.00 179.97 180.38 3kxb h GLU 90 N 0.64 0.97 -0.89 0.20 3.07 -1.78 -1.84 114.58 114.96 3kxb h GLU 90 Ca 0.10 -0.30 0.01 0.00 -0.50 0.00 0.00 59.36 58.66 3kxb h GLU 90 Cb 0.71 -0.09 -0.04 0.00 -0.84 0.00 0.00 28.75 28.48 3kxb h GLU 90 CO 0.05 0.97 0.59 0.82 -1.40 0.00 0.00 179.01 180.04 3kxb h ILE 91 N 0.86 1.23 -0.03 3.13 1.08 -1.38 0.31 117.51 122.70 3kxb h ILE 91 Ca 0.16 -0.41 -0.00 0.00 -0.39 0.00 0.00 64.86 64.21 3kxb h ILE 91 Cb 0.53 -0.08 -0.00 0.00 -3.07 0.00 0.00 36.82 34.19 3kxb h ILE 91 CO 0.03 0.22 0.00 -0.61 -0.69 0.00 0.00 178.15 177.10 3kxb h GLN 92 N 1.20 0.05 -0.67 2.37 4.15 -0.93 -0.67 115.11 120.62 3kxb h GLN 92 Ca 0.32 -0.02 -0.05 0.00 0.77 0.00 0.00 58.65 59.68 3kxb h GLN 92 Cb -0.14 -0.01 -0.03 0.00 0.21 0.00 0.00 27.48 27.52 3kxb h GLN 92 CO -0.07 0.32 0.22 1.15 -1.93 0.00 0.00 178.83 178.52 3kxb h THR 93 N -0.22 1.25 -0.69 2.39 2.02 -0.94 -1.42 112.91 115.30 3kxb h THR 93 Ca 0.01 -0.84 0.09 0.00 0.77 0.00 0.00 66.41 66.44 3kxb h THR 93 Cb 0.29 0.53 -0.07 0.00 -1.74 0.00 0.00 68.15 67.17 3kxb h THR 93 CO 0.00 0.33 0.34 0.00 0.37 0.00 0.00 175.52 176.55 3kxb h ALA 94 N 1.09 0.94 -0.75 6.16 0.00 -0.25 -0.89 119.26 125.57 3kxb h ALA 94 Ca 0.22 0.05 -0.04 0.00 0.00 0.00 0.00 54.91 55.15 3kxb h ALA 94 Cb 0.27 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 3kxb h ALA 94 CO -0.01 -0.06 0.32 0.28 0.00 0.00 0.00 179.25 179.78 3kxb h VAL 95 N 0.58 1.25 0.00 0.00 2.07 -0.48 -0.87 116.25 118.80 3kxb h VAL 95 Ca 0.34 -0.75 -0.05 0.00 0.82 0.00 0.00 66.70 67.05 3kxb h VAL 95 Cb 0.35 0.35 -0.01 0.00 -1.52 0.00 0.00 31.29 30.47 3kxb h VAL 95 CO -0.27 0.31 -0.26 0.03 0.02 0.00 0.00 177.57 177.40 3kxb h ARG 96 N 1.06 0.00 0.15 1.57 3.08 -0.41 0.01 114.38 119.85 3kxb h ARG 96 Ca 0.25 0.00 -0.29 0.00 0.07 0.00 0.00 59.98 60.02 3kxb h ARG 96 Cb 0.18 0.00 0.01 0.00 0.08 0.00 0.00 29.97 30.24 3kxb h ARG 96 CO -0.03 0.26 -1.28 -0.07 -1.07 0.00 0.00 179.97 177.79 3kxb h LEU 97 N 0.00 0.51 0.05 3.04 3.38 -0.64 -3.40 115.31 118.25 3kxb h LEU 97 Ca -0.00 -0.55 -0.35 0.00 0.09 0.00 0.00 57.88 57.07 3kxb h LEU 97 Cb 0.64 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 41.18 3kxb h LEU 97 CO 0.03 1.42 -1.98 0.18 0.09 0.00 0.00 178.44 178.19 3kxb n LEU 98 N -3.58 2.39 -4.74 1.67 4.77 -0.38 -4.91 117.00 112.23 3kxb n LEU 98 Ca -0.10 0.22 -0.40 0.00 -0.03 0.00 0.00 56.01 55.70 3kxb n LEU 98 Cb 1.03 -0.99 -0.05 0.00 -2.33 0.00 0.00 43.42 41.08 3kxb n LEU 98 CO 0.55 0.67 0.47 -0.76 -1.33 0.00 0.00 177.39 176.99 3kxb s LEU 99 N -7.24 4.44 1.08 2.23 1.43 -0.03 -5.04 118.68 115.55 3kxb s LEU 99 Ca -0.29 1.43 -0.20 0.00 -1.03 0.00 0.00 54.13 54.05 3kxb s LEU 99 Cb 0.08 -3.23 0.04 0.00 0.03 0.00 0.00 46.19 43.12 3kxb s LEU 99 CO 0.65 0.00 -0.24 -2.65 0.23 0.00 0.00 176.35 174.34 3kxb n PRO 100 N 2.89 -1.19 -0.04 1.29 -0.02 -1.26 -4.35 135.00 132.33 3kxb n PRO 100 Ca -0.02 -0.33 -0.01 0.00 -2.02 0.00 0.00 63.50 61.12 3kxb n PRO 100 Cb 0.50 -1.58 -0.01 0.00 -0.02 0.00 0.00 33.50 32.39 3kxb n PRO 100 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kxb n GLY 101 N 2.26 -1.08 0.32 -1.23 0.00 -1.26 -1.51 105.19 102.69 3kxb n GLY 101 Ca 0.01 0.26 0.04 0.00 0.00 0.00 0.00 46.02 46.33 3kxb n GLY 101 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3kxb n GLU 102 N -2.85 0.61 0.08 1.61 4.07 -1.26 -2.11 120.64 120.80 3kxb n GLU 102 Ca 0.00 -0.93 -0.12 0.00 -0.06 0.00 0.00 57.16 56.06 3kxb n GLU 102 Cb 0.02 -1.14 -0.04 0.00 -0.06 0.00 0.00 31.44 30.22 3kxb n GLU 102 CO 0.00 0.00 0.00 -0.07 -0.06 0.00 0.00 177.13 177.00 3kxb h LEU 103 N 1.57 0.39 0.55 4.31 4.07 -1.87 -3.32 115.31 121.01 3kxb h LEU 103 Ca 0.00 -0.33 -0.03 0.00 0.08 0.00 0.00 57.88 57.61 3kxb h LEU 103 Cb 0.35 -0.12 0.01 0.00 1.08 0.00 0.00 40.66 41.98 3kxb h LEU 103 CO 0.00 1.14 -0.26 0.00 -1.08 0.00 0.00 178.44 178.24 3kxb h ALA 104 N 0.82 -0.74 -0.86 1.53 0.00 -1.08 -0.66 119.26 118.27 3kxb h ALA 104 Ca -0.07 -0.20 0.10 0.00 0.00 0.00 0.00 54.91 54.74 3kxb h ALA 104 Cb 1.60 0.29 -0.12 0.00 0.00 0.00 0.00 17.79 19.55 3kxb h ALA 104 CO 0.15 -0.81 -0.52 -0.22 0.00 0.00 0.00 179.25 177.86 3kxb h LYS 105 N -0.96 -0.08 -0.29 0.00 3.64 -1.60 0.34 116.57 117.62 3kxb h LYS 105 Ca -0.08 0.01 -0.10 0.00 -1.27 0.00 0.00 60.65 59.21 3kxb h LYS 105 Cb 0.63 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.47 3kxb h LYS 105 CO 0.12 -0.05 -0.23 0.45 -2.27 0.00 0.00 179.45 177.47 3kxb h HIS 106 N -0.08 0.79 -0.49 1.91 3.86 -1.65 -2.56 115.15 116.91 3kxb h HIS 106 Ca 0.19 -0.22 -0.02 0.00 -1.16 0.00 0.00 60.37 59.16 3kxb h HIS 106 Cb 0.50 -0.17 -0.02 0.00 1.06 0.00 0.00 27.41 28.77 3kxb h HIS 106 CO -0.91 0.94 0.21 0.00 0.86 0.00 0.00 177.93 179.03 3kxb h ALA 107 N 0.72 1.45 -0.17 2.45 0.00 -0.42 -0.33 119.26 122.97 3kxb h ALA 107 Ca 0.05 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 3kxb h ALA 107 Cb 0.78 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.36 3kxb h ALA 107 CO 0.06 0.43 0.01 0.28 0.00 0.00 0.00 179.25 180.03 3kxb h VAL 108 N 0.70 1.24 -0.71 0.00 2.07 -0.23 -1.31 116.25 118.01 3kxb h VAL 108 Ca 0.17 -0.80 -0.04 0.00 0.82 0.00 0.00 66.70 66.85 3kxb h VAL 108 Cb 0.11 1.45 -0.03 0.00 -1.52 0.00 0.00 31.29 31.30 3kxb h VAL 108 CO -0.02 0.24 0.29 0.77 0.02 0.00 0.00 177.57 178.87 3kxb h SER 109 N 0.05 0.97 -0.95 0.57 4.64 -1.06 0.66 113.55 118.44 3kxb h SER 109 Ca 0.05 -0.17 0.01 0.00 -0.47 0.00 0.00 61.79 61.21 3kxb h SER 109 Cb 0.35 -0.25 -0.05 0.00 -0.31 0.00 0.00 62.40 62.14 3kxb h SER 109 CO 0.01 0.87 0.62 -0.33 -0.87 0.00 0.00 176.83 177.13 3kxb h GLU 110 N 1.01 1.25 -0.17 4.77 4.39 -0.95 0.17 114.58 125.05 3kxb h GLU 110 Ca 0.24 -0.08 -0.22 0.00 0.34 0.00 0.00 59.36 59.64 3kxb h GLU 110 Cb 0.20 -0.28 0.01 0.00 -0.10 0.00 0.00 28.75 28.58 3kxb h GLU 110 CO -0.02 0.84 -0.75 0.78 -1.16 0.00 0.00 179.01 178.70 3kxb h GLY 111 N 1.29 0.87 0.92 -3.84 0.00 -0.64 -2.27 103.07 99.40 3kxb h GLY 111 Ca 0.35 -1.20 -0.04 0.00 0.00 0.00 0.00 47.33 46.44 3kxb h GLY 111 CO -0.07 1.07 0.08 -0.84 0.00 0.00 0.00 176.54 176.78 3kxb h THR 112 N 0.55 1.23 -0.81 4.70 2.02 -0.52 -2.19 112.91 117.89 3kxb h THR 112 Ca -0.04 -0.79 0.07 0.00 0.77 0.00 0.00 66.41 66.42 3kxb h THR 112 Cb 1.37 1.04 -0.06 0.00 -1.74 0.00 0.00 68.15 68.75 3kxb h THR 112 CO 0.15 0.27 0.48 0.50 0.37 0.00 0.00 175.52 177.30 3kxb h LYS 113 N 0.45 0.83 -0.12 6.66 3.64 -0.62 -0.04 116.57 127.38 3kxb h LYS 113 Ca 0.12 -0.05 -0.15 0.00 -1.27 0.00 0.00 60.65 59.30 3kxb h LYS 113 Cb 0.32 -0.19 -0.01 0.00 -0.41 0.00 0.00 32.23 31.95 3kxb h LYS 113 CO 0.00 0.55 -0.58 0.00 -2.27 0.00 0.00 179.45 177.16 3kxb h ALA 114 N 1.41 0.80 -0.24 5.00 0.00 -1.23 -0.31 119.26 124.69 3kxb h ALA 114 Ca 0.37 -0.52 -0.18 0.00 0.00 0.00 0.00 54.91 54.57 3kxb h ALA 114 Cb 0.25 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 3kxb h ALA 114 CO -0.20 0.70 -0.57 0.28 0.00 0.00 0.00 179.25 179.46 3kxb h VAL 115 N 0.28 1.29 -0.00 0.00 2.07 -0.93 -1.34 116.25 117.62 3kxb h VAL 115 Ca -0.00 -1.78 -0.00 0.00 0.82 0.00 0.00 66.70 65.74 3kxb h VAL 115 Cb 1.09 1.71 -0.00 0.00 -1.52 0.00 0.00 31.29 32.57 3kxb h VAL 115 CO 0.10 0.57 0.00 0.74 0.02 0.00 0.00 177.57 179.00 3kxb h THR 116 N 0.58 1.15 0.00 2.57 2.02 -0.88 0.12 112.91 118.46 3kxb h THR 116 Ca 0.01 -0.43 0.00 0.00 0.77 0.00 0.00 66.41 66.76 3kxb h THR 116 Cb 1.16 1.43 0.00 0.00 -1.74 0.00 0.00 68.15 69.01 3kxb h THR 116 CO 0.12 0.11 0.00 0.29 0.37 0.00 0.00 175.52 176.41 3kxb n LYS 117 N -5.00 0.36 -0.12 6.66 4.01 -0.14 -1.23 118.16 122.70 3kxb n LYS 117 Ca -0.08 0.08 -0.24 0.00 -0.51 0.00 0.00 58.31 57.56 3kxb n LYS 117 Cb 0.11 -1.50 -0.09 0.00 -0.51 0.00 0.00 35.03 33.04 3kxb n LYS 117 CO 0.00 0.00 0.00 0.98 -1.11 0.00 0.00 177.40 177.27 3kxb n TYR 118 N -1.16 0.33 -0.01 2.13 9.36 -0.51 -4.51 117.16 122.79 3kxb n TYR 118 Ca 0.10 0.14 -0.10 0.00 3.32 0.00 0.00 57.90 61.36 3kxb n TYR 118 Cb 0.10 -0.96 -0.04 0.00 -0.63 0.00 0.00 39.34 37.80 3kxb n TYR 118 CO 0.00 0.00 0.00 1.15 0.22 0.00 0.00 176.86 178.23 3kxb h THR 119 N -1.00 0.87 0.00 2.97 2.02 -0.67 -3.27 112.91 113.84 3kxb h THR 119 Ca -0.50 0.00 -0.69 0.00 0.77 0.00 0.00 66.41 66.00 3kxb h THR 119 Cb 1.41 0.87 -0.01 0.00 -1.74 0.00 0.00 68.15 68.68 3kxb h THR 119 CO -0.30 0.00 2.96 -1.20 0.37 0.00 0.00 175.52 177.35 3kxb n SER 120 N -5.16 3.81 0.00 4.18 7.64 -0.36 -5.11 113.62 118.62 3kxb n SER 120 Ca -0.04 -2.78 0.00 0.00 1.01 0.00 0.00 58.87 57.06 3kxb n SER 120 Cb 0.09 -1.51 0.00 0.00 -1.01 0.00 0.00 64.21 61.78 3kxb n SER 120 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03