#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pk3 h THR 4 N 0.00 1.50 -3.32 3.15 2.02 -2.07 -3.45 112.91 110.75 1pk3 h THR 4 Ca 0.00 -2.70 -0.58 0.00 0.77 0.00 0.00 66.41 63.90 1pk3 h THR 4 Cb 0.00 2.48 -0.08 0.00 -1.74 0.00 0.00 68.15 68.81 1pk3 h THR 4 CO 0.00 0.76 -0.16 -0.60 0.37 0.00 0.00 175.52 175.89 1pk3 s ARG 5 N -3.15 4.33 0.97 6.66 3.52 -1.26 -5.06 118.95 124.95 1pk3 s ARG 5 Ca 0.00 0.42 -0.11 0.00 -0.13 0.00 0.00 55.73 55.91 1pk3 s ARG 5 Cb 0.11 -3.43 0.17 0.00 -1.56 0.00 0.00 34.95 30.24 1pk3 s ARG 5 CO 0.78 0.17 1.12 0.00 -0.81 0.00 0.00 175.30 176.56 1pk3 s ALA 6 N 0.60 1.05 -1.25 6.12 0.00 -1.26 -4.12 121.76 122.90 1pk3 s ALA 6 Ca 0.25 0.41 -0.02 0.00 0.00 0.00 0.00 51.96 52.60 1pk3 s ALA 6 Cb -0.15 -3.40 -0.01 0.00 0.00 0.00 0.00 23.12 19.57 1pk3 s ALA 6 CO 0.10 -2.98 0.79 0.09 0.00 0.00 0.00 175.76 173.76 1pk3 n ASN 7 N -4.37 -2.18 0.32 0.00 3.02 -1.26 -4.89 115.26 105.90 1pk3 n ASN 7 Ca 0.10 -0.78 0.19 0.00 -0.03 0.00 0.00 54.58 54.06 1pk3 n ASN 7 Cb 0.53 -4.34 1.07 0.00 -0.61 0.00 0.00 39.78 36.44 1pk3 n ASN 7 CO 0.00 0.00 0.00 0.77 -2.62 0.00 0.00 177.26 175.41 1pk3 h SER 8 N -1.80 0.00 -0.04 6.41 4.64 -1.98 -1.70 113.55 119.09 1pk3 h SER 8 Ca -0.61 0.00 0.01 0.00 -0.47 0.00 0.00 61.79 60.72 1pk3 h SER 8 Cb 1.35 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.44 1pk3 h SER 8 CO 0.53 0.00 0.04 1.12 -0.87 0.00 0.00 176.83 177.65 1pk3 h HIS 9 N 0.00 0.00 0.00 4.77 2.07 -1.90 0.12 115.15 120.21 1pk3 h HIS 9 Ca 0.01 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.53 1pk3 h HIS 9 Cb 0.06 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.04 1pk3 h HIS 9 CO 0.00 0.00 0.00 -0.07 -3.07 0.00 0.00 177.93 174.79 1pk3 h LEU 10 N 0.00 0.00 -3.23 6.12 3.38 -1.68 -3.12 115.31 116.78 1pk3 h LEU 10 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 1pk3 h LEU 10 Cb 0.10 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.85 1pk3 h LEU 10 CO -0.00 0.00 0.00 0.54 0.09 0.00 0.00 178.44 179.07 1pk3 n ARG 11 N -2.67 2.99 -3.95 1.13 1.74 0.42 -4.98 116.66 111.34 1pk3 n ARG 11 Ca 0.02 -2.78 -0.09 0.00 -0.77 0.00 0.00 57.85 54.22 1pk3 n ARG 11 Cb 0.29 -1.81 -0.10 0.00 -1.02 0.00 0.00 32.46 29.82 1pk3 n ARG 11 CO 0.00 0.00 0.00 -1.12 -1.52 0.00 0.00 177.63 174.99 1pk3 s SER 12 N -1.81 0.21 0.38 0.55 0.01 -1.18 -5.12 113.70 106.74 1pk3 s SER 12 Ca 0.41 -0.53 -0.26 0.00 1.31 0.00 0.00 55.95 56.88 1pk3 s SER 12 Cb 0.32 0.18 -0.09 0.00 0.21 0.00 0.00 66.02 66.65 1pk3 s SER 12 CO 0.10 -0.44 1.16 -1.10 0.41 0.00 0.00 173.24 173.37 1pk3 s GLN 13 N -2.26 4.15 0.29 12.44 -1.52 -1.26 -4.91 119.66 126.60 1pk3 s GLN 13 Ca -0.08 1.83 0.04 0.00 -1.95 0.00 0.00 55.36 55.20 1pk3 s GLN 13 Cb -0.04 -2.75 0.71 0.00 -0.22 0.00 0.00 33.01 30.72 1pk3 s GLN 13 CO -0.03 -0.23 1.75 -1.35 -0.25 0.00 0.00 175.29 175.17 1pk3 h PRO 14 N 2.81 0.60 0.00 2.91 0.11 -1.89 0.14 132.00 136.68 1pk3 h PRO 14 Ca -0.48 -0.04 -0.00 0.00 0.11 0.00 0.00 66.00 65.59 1pk3 h PRO 14 Cb 1.23 -0.14 -0.00 0.00 0.11 0.00 0.00 31.00 32.20 1pk3 h PRO 14 CO 0.63 0.40 -0.01 0.97 -0.21 0.00 0.00 178.00 179.78 1pk3 h ILE 15 N 0.62 0.24 -0.02 4.15 2.10 -1.91 -1.46 117.51 121.23 1pk3 h ILE 15 Ca 0.56 -0.07 0.00 0.00 1.08 0.00 0.00 64.86 66.43 1pk3 h ILE 15 Cb 0.93 1.05 0.00 0.00 -1.09 0.00 0.00 36.82 37.71 1pk3 h ILE 15 CO -0.43 0.01 -0.28 0.47 -1.08 0.00 0.00 178.15 176.85 1pk3 n ASP 16 N -3.41 2.16 -4.76 2.19 8.00 0.49 -3.49 116.55 117.74 1pk3 n ASP 16 Ca -0.03 -1.58 -0.40 0.00 0.71 0.00 0.00 54.79 53.49 1pk3 n ASP 16 Cb 0.10 0.26 0.02 0.00 -0.02 0.00 0.00 41.12 41.48 1pk3 n ASP 16 CO 0.00 0.00 0.00 0.79 -0.39 0.00 0.00 177.20 177.60 1pk3 n TRP 17 N 0.32 2.62 -2.18 1.24 8.01 -0.55 -4.85 117.44 122.04 1pk3 n TRP 17 Ca 0.12 0.44 -0.27 0.00 -1.31 0.00 0.00 57.50 56.48 1pk3 n TRP 17 Cb 0.49 -2.44 0.12 0.00 -2.01 0.00 0.00 31.31 27.46 1pk3 n TRP 17 CO 0.00 0.00 0.00 0.95 -1.01 0.00 0.00 177.69 177.63 1pk3 s THR 18 N -1.20 2.12 0.18 -0.99 -4.23 -1.26 -0.67 115.64 109.59 1pk3 s THR 18 Ca 0.62 -0.24 -0.13 0.00 -1.18 0.00 0.00 61.69 60.76 1pk3 s THR 18 Cb -0.45 -2.89 0.08 0.00 1.34 0.00 0.00 72.50 70.59 1pk3 s THR 18 CO 0.57 0.00 1.84 0.40 -0.54 0.00 0.00 174.62 176.89 1pk3 h ILE 19 N -0.99 1.16 -0.18 2.99 2.04 -1.92 -1.83 117.51 118.78 1pk3 h ILE 19 Ca -0.42 -0.30 -0.04 0.00 1.00 0.00 0.00 64.86 65.09 1pk3 h ILE 19 Cb 1.28 0.32 -0.01 0.00 -0.74 0.00 0.00 36.82 37.67 1pk3 h ILE 19 CO 0.48 0.15 -0.08 -0.33 0.00 0.00 0.00 178.15 178.37 1pk3 h GLU 20 N 0.78 0.28 -0.05 2.37 4.39 -1.93 -2.04 114.58 118.38 1pk3 h GLU 20 Ca 0.21 -0.06 -0.16 0.00 0.34 0.00 0.00 59.36 59.69 1pk3 h GLU 20 Cb -0.07 -0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 28.53 1pk3 h GLU 20 CO -0.04 0.38 -0.69 0.93 -1.16 0.00 0.00 179.01 178.43 1pk3 h GLU 21 N 0.27 0.24 -0.51 2.33 5.08 -1.81 -0.21 114.58 119.98 1pk3 h GLU 21 Ca 0.06 -0.19 -0.02 0.00 -1.00 0.00 0.00 59.36 58.21 1pk3 h GLU 21 Cb 0.32 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.58 1pk3 h GLU 21 CO 0.02 0.83 0.24 0.28 -1.00 0.00 0.00 179.01 179.38 1pk3 h VAL 22 N 0.17 1.20 -0.74 3.13 2.07 -0.79 -0.86 116.25 120.44 1pk3 h VAL 22 Ca -0.02 -0.59 -0.06 0.00 0.82 0.00 0.00 66.70 66.86 1pk3 h VAL 22 Cb 1.23 0.64 -0.03 0.00 -1.52 0.00 0.00 31.29 31.60 1pk3 h VAL 22 CO 0.11 0.23 0.22 0.40 0.02 0.00 0.00 177.57 178.55 1pk3 h ILE 23 N 0.69 1.26 -0.48 4.57 2.04 -1.13 -1.87 117.51 122.58 1pk3 h ILE 23 Ca 0.18 -0.92 0.04 0.00 1.00 0.00 0.00 64.86 65.15 1pk3 h ILE 23 Cb 0.14 0.46 -0.04 0.00 -0.74 0.00 0.00 36.82 36.64 1pk3 h ILE 23 CO -0.02 0.36 0.25 1.56 0.00 0.00 0.00 178.15 180.30 1pk3 h GLN 24 N 1.10 0.47 -0.24 2.37 4.20 -0.60 -0.69 115.11 121.73 1pk3 h GLN 24 Ca 0.24 -0.03 0.03 0.00 0.06 0.00 0.00 58.65 58.95 1pk3 h GLN 24 Cb 0.32 -0.11 -0.03 0.00 0.30 0.00 0.00 27.48 27.96 1pk3 h GLN 24 CO -0.01 0.31 0.05 -0.92 -0.67 0.00 0.00 178.83 177.60 1pk3 h TYR 25 N 0.49 0.09 0.16 2.96 3.20 -0.71 0.18 116.97 123.34 1pk3 h TYR 25 Ca 0.21 0.01 -0.01 0.00 3.14 0.00 0.00 58.73 62.09 1pk3 h TYR 25 Cb 0.11 -0.00 -0.00 0.00 1.54 0.00 0.00 36.73 38.37 1pk3 h TYR 25 CO -0.10 0.03 -0.09 0.82 -1.64 0.00 0.00 178.16 177.18 1pk3 h ILE 26 N 0.15 0.82 -0.49 1.81 2.04 -0.97 -2.63 117.51 118.24 1pk3 h ILE 26 Ca 0.11 0.00 0.01 0.00 1.00 0.00 0.00 64.86 65.98 1pk3 h ILE 26 Cb 0.10 0.82 -0.02 0.00 -0.74 0.00 0.00 36.82 36.97 1pk3 h ILE 26 CO -0.14 0.00 0.33 -0.33 0.00 0.00 0.00 178.15 178.01 1pk3 h GLU 27 N -0.23 0.63 0.00 2.37 5.08 -0.89 -1.00 114.58 120.53 1pk3 h GLU 27 Ca -0.02 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.30 1pk3 h GLU 27 Cb 0.19 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.29 1pk3 h GLU 27 CO 0.02 0.42 0.00 0.77 -1.00 0.00 0.00 179.01 179.22 1pk3 h SER 28 N 0.65 0.00 0.00 1.42 0.02 -0.79 -3.35 113.55 111.50 1pk3 h SER 28 Ca 0.18 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.13 1pk3 h SER 28 Cb -0.05 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.49 1pk3 h SER 28 CO -0.04 0.00 -0.82 0.59 -1.14 0.00 0.00 176.83 175.42 1pk3 n ASN 29 N -2.55 2.05 -3.19 3.07 3.02 -0.89 -4.95 115.26 111.82 1pk3 n ASN 29 Ca 0.04 -0.30 0.01 0.00 -0.03 0.00 0.00 54.58 54.30 1pk3 n ASN 29 Cb 0.41 1.15 -0.01 0.00 -0.61 0.00 0.00 39.78 40.72 1pk3 n ASN 29 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1pk3 s ASP 30 N -2.18 -1.18 0.52 6.41 -1.08 -0.43 -5.02 116.67 113.71 1pk3 s ASP 30 Ca -0.00 -0.05 0.19 0.00 -0.52 0.00 0.00 52.55 52.16 1pk3 s ASP 30 Cb 0.04 1.82 1.31 0.00 -1.46 0.00 0.00 42.92 44.64 1pk3 s ASP 30 CO 0.25 -0.30 2.11 -1.13 0.52 0.00 0.00 175.17 176.62 1pk3 h ASN 31 N 7.91 0.00 0.49 -0.34 -0.73 -1.80 -1.02 115.58 120.09 1pk3 h ASN 31 Ca -0.02 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.15 1pk3 h ASN 31 Cb 1.17 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.76 1pk3 h ASN 31 CO 0.17 0.00 0.00 -1.54 -0.37 0.00 0.00 177.43 175.69 1pk3 n SER 32 N -4.48 0.00 -0.14 1.15 3.41 -1.26 -2.53 113.62 109.77 1pk3 n SER 32 Ca 0.01 0.36 0.07 0.00 -0.26 0.00 0.00 58.87 59.05 1pk3 n SER 32 Cb 0.24 -0.43 -0.05 0.00 -0.26 0.00 0.00 64.21 63.70 1pk3 n SER 32 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 1pk3 n LEU 33 N -1.43 1.06 -0.19 1.04 4.77 -0.39 -4.54 117.00 117.33 1pk3 n LEU 33 Ca 0.05 -0.60 0.13 0.00 -0.03 0.00 0.00 56.01 55.56 1pk3 n LEU 33 Cb 0.17 0.00 0.46 0.00 -2.33 0.00 0.00 43.42 41.72 1pk3 n LEU 33 CO 0.15 0.23 1.21 0.00 -1.33 0.00 0.00 177.39 177.65 1pk3 h ALA 34 N 2.38 1.99 0.00 -1.18 0.00 -1.50 0.20 119.26 121.15 1pk3 h ALA 34 Ca 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 1pk3 h ALA 34 Cb 0.43 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 1pk3 h ALA 34 CO 0.00 -0.19 -0.01 -0.24 0.00 0.00 0.00 179.25 178.81 1pk3 h VAL 35 N 0.52 0.22 -0.01 0.00 3.04 -1.80 -1.54 116.25 116.68 1pk3 h VAL 35 Ca 0.38 -0.07 0.00 0.00 -1.01 0.00 0.00 66.70 66.00 1pk3 h VAL 35 Cb 0.74 1.06 0.00 0.00 -2.01 0.00 0.00 31.29 31.07 1pk3 h VAL 35 CO -0.14 0.01 -0.59 1.41 -1.01 0.00 0.00 177.57 177.25 1pk3 n HIS 36 N -3.37 0.00 -0.32 3.17 -0.00 0.05 -4.48 115.22 110.27 1pk3 n HIS 36 Ca -0.03 0.00 0.12 0.00 -0.00 0.00 0.00 57.72 57.82 1pk3 n HIS 36 Cb 0.10 -0.05 0.30 0.00 -0.00 0.00 0.00 29.99 30.34 1pk3 n HIS 36 CO 0.00 0.00 0.00 0.78 -0.00 0.00 0.00 176.34 177.12 1pk3 h GLY 37 N 4.93 1.60 2.00 -1.41 0.00 -1.20 -0.38 103.07 108.61 1pk3 h GLY 37 Ca 0.00 -0.24 -0.00 0.00 0.00 0.00 0.00 47.33 47.09 1pk3 h GLY 37 CO 0.00 -0.18 -0.01 -1.80 0.00 0.00 0.00 176.54 174.55 1pk3 h ASP 38 N 0.54 0.00 0.17 0.19 3.58 -1.78 -0.42 116.42 118.70 1pk3 h ASP 38 Ca 0.55 0.00 -0.02 0.00 0.42 0.00 0.00 57.03 57.99 1pk3 h ASP 38 Cb 0.96 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 42.01 1pk3 h ASP 38 CO -0.46 0.01 -0.08 -0.07 -2.88 0.00 0.00 179.24 175.76 1pk3 h LEU 39 N 0.00 0.00 -0.65 2.28 3.38 -1.38 0.05 115.31 119.00 1pk3 h LEU 39 Ca -0.00 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.90 1pk3 h LEU 39 Cb 0.04 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 1pk3 h LEU 39 CO 0.00 0.08 -0.32 -0.26 0.09 0.00 0.00 178.44 178.03 1pk3 h PHE 40 N 0.00 0.00 0.00 1.13 -1.00 -1.19 -0.95 116.94 114.93 1pk3 h PHE 40 Ca -0.00 0.00 -0.01 0.00 2.81 0.00 0.00 57.97 60.76 1pk3 h PHE 40 Cb 0.19 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.75 1pk3 h PHE 40 CO 0.00 0.32 -0.06 0.00 -1.61 0.00 0.00 178.31 176.97 1pk3 h ARG 41 N 0.00 0.04 -0.64 1.51 3.08 -1.13 0.75 114.38 117.99 1pk3 h ARG 41 Ca -0.00 -0.04 0.11 0.00 0.07 0.00 0.00 59.98 60.12 1pk3 h ARG 41 Cb 1.00 0.01 -0.08 0.00 0.08 0.00 0.00 29.97 30.98 1pk3 h ARG 41 CO 0.04 0.84 0.21 -0.22 -1.07 0.00 0.00 179.97 179.77 1pk3 h LYS 42 N -0.76 0.35 -0.63 0.04 1.63 -1.10 -1.42 116.57 114.69 1pk3 h LYS 42 Ca -0.01 -0.02 0.00 0.00 -0.85 0.00 0.00 60.65 59.77 1pk3 h LYS 42 Cb 0.87 -0.08 0.00 0.00 -0.60 0.00 0.00 32.23 32.42 1pk3 h LYS 42 CO 0.01 0.23 0.00 0.72 -3.45 0.00 0.00 179.45 176.96 1pk3 n HIS 43 N -5.05 0.99 -3.88 1.91 8.25 -0.37 -4.97 115.22 112.10 1pk3 n HIS 43 Ca 0.10 -0.45 -0.34 0.00 -0.26 0.00 0.00 57.72 56.77 1pk3 n HIS 43 Cb 0.33 -0.08 0.01 0.00 1.12 0.00 0.00 29.99 31.38 1pk3 n HIS 43 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37 1pk3 n GLU 44 N 1.19 -1.44 -3.19 -0.41 1.02 -0.53 -4.92 120.64 112.34 1pk3 n GLU 44 Ca 0.21 0.33 -0.45 0.00 -0.02 0.00 0.00 57.16 57.23 1pk3 n GLU 44 Cb 0.61 -3.79 -0.05 0.00 -0.02 0.00 0.00 31.44 28.20 1pk3 n GLU 44 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 1pk3 s ILE 45 N -3.65 4.99 0.14 -3.67 -1.09 0.20 -4.96 121.20 113.17 1pk3 s ILE 45 Ca 0.34 -1.24 0.01 0.00 -2.23 0.00 0.00 60.65 57.52 1pk3 s ILE 45 Cb -0.15 -4.43 0.03 0.00 -1.58 0.00 0.00 42.46 36.33 1pk3 s ILE 45 CO 0.90 -1.03 0.19 -0.90 -1.23 0.00 0.00 174.94 172.88 1pk3 n ASP 46 N 5.84 0.32 -0.17 3.58 5.68 -1.26 -4.45 116.55 126.09 1pk3 n ASP 46 Ca -0.10 -1.25 -0.04 0.00 -0.50 0.00 0.00 54.79 52.90 1pk3 n ASP 46 Cb 0.42 -0.12 0.06 0.00 -1.14 0.00 0.00 41.12 40.34 1pk3 n ASP 46 CO 0.00 0.00 0.00 1.23 -1.33 0.00 0.00 177.20 177.10 1pk3 h GLY 47 N -0.08 0.72 1.01 6.12 0.00 -1.06 0.12 103.07 109.90 1pk3 h GLY 47 Ca -0.06 -0.16 0.01 0.00 0.00 0.00 0.00 47.33 47.11 1pk3 h GLY 47 CO 0.07 0.08 0.54 0.50 0.00 0.00 0.00 176.54 177.74 1pk3 h LYS 48 N 0.47 1.09 -0.32 4.80 1.57 -1.75 -2.22 116.57 120.22 1pk3 h LYS 48 Ca 0.23 -0.07 -0.18 0.00 -1.87 0.00 0.00 60.65 58.77 1pk3 h LYS 48 Cb 0.18 -0.24 -0.00 0.00 0.08 0.00 0.00 32.23 32.24 1pk3 h LYS 48 CO -0.18 0.72 -0.51 0.00 -0.57 0.00 0.00 179.45 178.91 1pk3 h ALA 49 N 1.30 0.49 -0.97 3.86 0.00 -1.83 -3.15 119.26 118.95 1pk3 h ALA 49 Ca 0.30 -0.50 0.10 0.00 0.00 0.00 0.00 54.91 54.81 1pk3 h ALA 49 Cb -0.12 -0.09 -0.07 0.00 0.00 0.00 0.00 17.79 17.51 1pk3 h ALA 49 CO -0.06 0.68 0.62 1.25 0.00 0.00 0.00 179.25 181.73 1pk3 h LEU 50 N 0.70 0.92 0.00 0.00 5.85 -0.39 0.14 115.31 122.53 1pk3 h LEU 50 Ca 0.03 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.77 1pk3 h LEU 50 Cb 1.12 -0.16 0.00 0.00 0.37 0.00 0.00 40.66 41.98 1pk3 h LEU 50 CO 0.12 0.53 0.00 0.18 -0.34 0.00 0.00 178.44 178.93 1pk3 n LEU 51 N -4.55 0.00 -0.09 2.25 4.77 -0.87 -2.41 117.00 116.10 1pk3 n LEU 51 Ca 0.17 0.24 0.04 0.00 -0.03 0.00 0.00 56.01 56.42 1pk3 n LEU 51 Cb 0.29 -0.24 -0.02 0.00 -2.33 0.00 0.00 43.42 41.12 1pk3 n LEU 51 CO 0.30 -0.09 0.09 0.54 -1.33 0.00 0.00 177.39 176.89 1pk3 n ARG 52 N -1.24 3.38 -2.65 3.23 5.12 -0.02 -5.03 116.66 119.46 1pk3 n ARG 52 Ca 0.10 -0.26 -0.36 0.00 -1.93 0.00 0.00 57.85 55.40 1pk3 n ARG 52 Cb 0.13 -0.94 -0.05 0.00 -1.16 0.00 0.00 32.46 30.44 1pk3 n ARG 52 CO 0.00 0.00 0.00 -1.17 -1.93 0.00 0.00 177.63 174.53 1pk3 s LEU 53 N -1.94 4.15 0.23 0.55 2.96 -0.86 -5.08 118.68 118.69 1pk3 s LEU 53 Ca 0.05 1.93 0.00 0.00 -0.22 0.00 0.00 54.13 55.89 1pk3 s LEU 53 Cb 0.06 -4.21 -0.05 0.00 0.50 0.00 0.00 46.19 42.50 1pk3 s LEU 53 CO 0.26 -0.37 0.11 0.54 -1.32 0.00 0.00 176.35 175.57 1pk3 s ASN 54 N -1.69 0.76 0.22 3.68 2.20 -1.26 -5.05 114.94 113.81 1pk3 s ASN 54 Ca 0.57 -1.38 -0.08 0.00 -0.94 0.00 0.00 52.86 51.02 1pk3 s ASN 54 Cb -0.19 0.25 0.27 0.00 -2.00 0.00 0.00 41.25 39.58 1pk3 s ASN 54 CO 0.24 -0.77 1.83 0.28 -2.94 0.00 0.00 177.10 175.74 1pk3 h SER 55 N 2.48 0.71 -0.91 3.54 0.02 -1.98 -2.30 113.55 115.11 1pk3 h SER 55 Ca -0.37 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.60 1pk3 h SER 55 Cb 1.25 -0.13 -0.04 0.00 0.14 0.00 0.00 62.40 63.61 1pk3 h SER 55 CO 0.58 0.46 0.58 -0.08 -1.14 0.00 0.00 176.83 177.23 1pk3 h GLU 56 N 0.84 1.21 -0.42 3.45 4.81 -1.97 -1.65 114.58 120.85 1pk3 h GLU 56 Ca 0.33 -0.09 -0.05 0.00 -0.13 0.00 0.00 59.36 59.42 1pk3 h GLU 56 Cb 0.14 -0.27 -0.02 0.00 0.63 0.00 0.00 28.75 29.24 1pk3 h GLU 56 CO -0.16 0.82 0.08 0.52 -0.73 0.00 0.00 179.01 179.54 1pk3 h MET 57 N 1.24 0.68 -0.87 1.92 2.86 -1.89 0.36 114.93 119.23 1pk3 h MET 57 Ca 0.33 -0.18 0.01 0.00 -2.06 0.00 0.00 59.70 57.81 1pk3 h MET 57 Cb -0.11 -0.08 -0.04 0.00 0.06 0.00 0.00 31.60 31.42 1pk3 h MET 57 CO -0.07 0.71 0.58 0.52 1.06 0.00 0.00 176.91 179.71 1pk3 h MET 58 N 0.55 1.14 0.02 1.72 2.86 -1.02 0.11 114.93 120.30 1pk3 h MET 58 Ca 0.13 -0.07 -0.14 0.00 -2.06 0.00 0.00 59.70 57.56 1pk3 h MET 58 Cb 0.35 -0.26 0.01 0.00 0.06 0.00 0.00 31.60 31.76 1pk3 h MET 58 CO 0.01 0.75 -0.57 0.52 1.06 0.00 0.00 176.91 178.68 1pk3 h MET 59 N 1.17 0.35 -0.17 1.72 2.07 -1.11 -2.00 114.93 116.96 1pk3 h MET 59 Ca 0.32 -0.40 -0.11 0.00 -2.07 0.00 0.00 59.70 57.44 1pk3 h MET 59 Cb -0.12 0.12 0.00 0.00 -1.87 0.00 0.00 31.60 29.73 1pk3 h MET 59 CO -0.07 1.09 -0.31 -0.22 1.07 0.00 0.00 176.91 178.47 1pk3 h LYS 60 N -0.22 0.52 0.00 1.72 3.64 -0.79 -3.19 116.57 118.26 1pk3 h LYS 60 Ca -0.08 -0.32 -0.32 0.00 -1.27 0.00 0.00 60.65 58.66 1pk3 h LYS 60 Cb 1.31 0.04 -0.06 0.00 -0.41 0.00 0.00 32.23 33.10 1pk3 h LYS 60 CO 0.11 0.93 -2.24 0.66 -2.27 0.00 0.00 179.45 176.64 1pk3 n TYR 61 N -4.35 0.00 1.09 1.91 4.02 0.37 -4.53 117.16 115.67 1pk3 n TYR 61 Ca -0.06 0.00 0.12 0.00 -0.01 0.00 0.00 57.90 57.95 1pk3 n TYR 61 Cb 0.48 -0.89 0.14 0.00 -0.02 0.00 0.00 39.34 39.06 1pk3 n TYR 61 CO 0.00 0.00 0.00 -1.33 -1.01 0.00 0.00 176.86 174.52 1pk3 n MET 62 N -2.66 1.40 -1.37 -0.72 2.81 -0.81 -4.97 117.12 110.81 1pk3 n MET 62 Ca -0.29 -1.08 -0.12 0.00 -1.81 0.00 0.00 57.70 54.40 1pk3 n MET 62 Cb 1.08 -1.48 -0.05 0.00 -0.71 0.00 0.00 33.22 32.06 1pk3 n MET 62 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1pk3 n GLY 63 N 1.37 1.31 3.80 3.03 0.00 -0.94 -4.96 105.19 108.79 1pk3 n GLY 63 Ca 0.12 -0.46 -0.36 0.00 0.00 0.00 0.00 46.02 45.32 1pk3 n GLY 63 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1pk3 s LEU 64 N -2.80 4.28 0.77 0.99 1.43 -0.87 -4.99 118.68 117.49 1pk3 s LEU 64 Ca 0.00 1.66 -0.11 0.00 -1.03 0.00 0.00 54.13 54.64 1pk3 s LEU 64 Cb 0.00 -3.94 0.05 0.00 0.03 0.00 0.00 46.19 42.33 1pk3 s LEU 64 CO 0.00 -0.07 1.09 -0.54 0.23 0.00 0.00 176.35 177.06 1pk3 s LYS 65 N -2.20 2.34 0.19 1.70 -0.14 -1.26 -4.14 119.74 116.23 1pk3 s LYS 65 Ca 0.49 0.65 -0.12 0.00 -1.36 0.00 0.00 55.97 55.64 1pk3 s LYS 65 Cb -0.16 -1.95 0.20 0.00 -1.68 0.00 0.00 37.83 34.24 1pk3 s LYS 65 CO 0.21 -1.45 1.76 1.25 -0.76 0.00 0.00 175.35 176.37 1pk3 h LEU 66 N -0.96 0.28 0.62 3.17 5.85 -1.97 -1.56 115.31 120.74 1pk3 h LEU 66 Ca -0.46 0.05 -0.02 0.00 0.84 0.00 0.00 57.88 58.29 1pk3 h LEU 66 Cb 1.26 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 42.29 1pk3 h LEU 66 CO 0.60 0.18 -0.43 1.23 -0.34 0.00 0.00 178.44 179.68 1pk3 h GLY 67 N 0.44 -1.13 0.71 3.75 0.00 -2.00 -0.79 103.07 104.05 1pk3 h GLY 67 Ca 0.26 0.48 0.07 0.00 0.00 0.00 0.00 47.33 48.14 1pk3 h GLY 67 CO -0.23 -0.38 0.63 -2.55 0.00 0.00 0.00 176.54 174.00 1pk3 h PRO 68 N -1.00 1.10 -0.51 4.80 0.11 -1.93 -1.88 132.00 132.69 1pk3 h PRO 68 Ca -0.08 -0.07 -0.00 0.00 0.11 0.00 0.00 66.00 65.97 1pk3 h PRO 68 Cb 0.83 -0.25 -0.02 0.00 0.11 0.00 0.00 31.00 31.67 1pk3 h PRO 68 CO 0.05 0.73 0.31 0.00 -0.21 0.00 0.00 178.00 178.88 1pk3 h ALA 69 N 1.45 0.65 -0.51 -0.75 0.00 -1.03 -0.62 119.26 118.45 1pk3 h ALA 69 Ca 0.43 -0.06 -0.07 0.00 0.00 0.00 0.00 54.91 55.21 1pk3 h ALA 69 Cb 0.19 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 1pk3 h ALA 69 CO -0.18 0.13 0.03 -0.07 0.00 0.00 0.00 179.25 179.16 1pk3 h LEU 70 N 0.68 0.80 -0.63 0.00 3.38 -0.61 0.26 115.31 119.19 1pk3 h LEU 70 Ca 0.18 -0.18 -0.12 0.00 0.09 0.00 0.00 57.88 57.85 1pk3 h LEU 70 Cb -0.03 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.50 1pk3 h LEU 70 CO -0.04 0.84 -0.26 0.11 0.09 0.00 0.00 178.44 179.19 1pk3 h LYS 71 N 0.78 0.79 -0.28 1.13 1.57 -0.96 -1.09 116.57 118.52 1pk3 h LYS 71 Ca 0.16 -0.34 -0.14 0.00 -1.87 0.00 0.00 60.65 58.45 1pk3 h LYS 71 Cb 0.43 -0.03 -0.00 0.00 0.08 0.00 0.00 32.23 32.71 1pk3 h LYS 71 CO 0.02 0.97 -0.38 0.82 -0.57 0.00 0.00 179.45 180.31 1pk3 h ILE 72 N 0.68 1.30 -0.85 1.86 2.04 -0.90 -2.82 117.51 118.83 1pk3 h ILE 72 Ca 0.09 -1.56 0.09 0.00 1.00 0.00 0.00 64.86 64.47 1pk3 h ILE 72 Cb 0.79 1.64 -0.07 0.00 -0.74 0.00 0.00 36.82 38.44 1pk3 h ILE 72 CO 0.07 0.50 0.51 0.00 0.00 0.00 0.00 178.15 179.22 1pk3 h ASN 74 N 0.86 0.69 -0.53 0.00 -0.00 -1.07 -0.90 115.58 114.63 1pk3 h ASN 74 Ca 0.40 -0.14 -0.11 0.00 -0.00 0.00 0.00 56.30 56.45 1pk3 h ASN 74 Cb 0.33 -0.18 -0.02 0.00 -0.00 0.00 0.00 38.32 38.45 1pk3 h ASN 74 CO -0.23 0.73 -0.10 -0.07 -0.00 0.00 0.00 177.43 177.76 1pk3 h LEU 75 N 0.70 1.02 -0.90 0.34 3.38 -1.01 -2.75 115.31 116.09 1pk3 h LEU 75 Ca 0.15 -0.33 -0.09 0.00 0.09 0.00 0.00 57.88 57.70 1pk3 h LEU 75 Cb 0.35 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.81 1pk3 h LEU 75 CO 0.01 1.12 -0.11 0.58 0.09 0.00 0.00 178.44 180.13 1pk3 h VAL 76 N 0.91 1.25 -0.42 1.22 2.07 -0.90 -2.52 116.25 117.85 1pk3 h VAL 76 Ca 0.14 -1.12 0.09 0.00 0.82 0.00 0.00 66.70 66.64 1pk3 h VAL 76 Cb 0.66 1.06 -0.02 0.00 -1.52 0.00 0.00 31.29 31.47 1pk3 h VAL 76 CO 0.05 0.38 0.29 0.78 0.02 0.00 0.00 177.57 179.08 1pk3 h ASN 77 N 0.64 0.16 1.41 0.57 -0.26 -0.88 -1.43 115.58 115.79 1pk3 h ASN 77 Ca 0.11 0.00 0.00 0.00 -0.56 0.00 0.00 56.30 55.85 1pk3 h ASN 77 Cb 0.55 -0.03 0.00 0.00 -1.06 0.00 0.00 38.32 37.78 1pk3 h ASN 77 CO 0.03 0.10 0.00 0.11 -1.06 0.00 0.00 177.43 176.61 1pk3 h LYS 78 N 0.18 0.00 0.00 0.81 1.57 -1.32 -3.30 116.57 114.51 1pk3 h LYS 78 Ca 0.19 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.97 1pk3 h LYS 78 Cb 0.54 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.85 1pk3 h LYS 78 CO -0.03 0.00 -0.15 1.33 -0.57 0.00 0.00 179.45 180.03 1pk3 n VAL 79 N -2.60 1.11 0.37 0.50 0.24 -0.63 -5.14 118.33 112.19 1pk3 n VAL 79 Ca 0.04 -1.31 0.04 0.00 -2.04 0.00 0.00 64.34 61.07 1pk3 n VAL 79 Cb 0.40 0.14 0.04 0.00 -1.47 0.00 0.00 33.84 32.95 1pk3 n VAL 79 CO 0.00 0.00 0.00 -0.46 -2.14 0.00 0.00 176.83 174.23