#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pk3 n ALA 6 N 0.00 4.09 -2.53 2.89 0.00 -1.26 -4.49 120.51 119.21 1pk3 n ALA 6 Ca 0.00 -3.11 0.01 0.00 0.00 0.00 0.00 53.44 50.34 1pk3 n ALA 6 Cb 0.00 -0.67 0.04 0.00 0.00 0.00 0.00 19.45 18.83 1pk3 n ALA 6 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1pk3 n ASN 7 N -1.10 1.43 0.31 0.00 6.94 -1.26 -4.90 115.26 116.69 1pk3 n ASN 7 Ca 0.30 -2.23 0.19 0.00 -0.02 0.00 0.00 54.58 52.81 1pk3 n ASN 7 Cb 0.96 -0.38 1.04 0.00 -2.36 0.00 0.00 39.78 39.04 1pk3 n ASN 7 CO 0.00 0.00 0.00 0.77 -1.03 0.00 0.00 177.26 177.00 1pk3 h SER 8 N 1.60 0.00 0.05 0.53 4.64 -1.98 -2.37 113.55 116.02 1pk3 h SER 8 Ca -0.15 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.16 1pk3 h SER 8 Cb 1.60 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.69 1pk3 h SER 8 CO 0.15 0.01 -0.02 1.12 -0.87 0.00 0.00 176.83 177.22 1pk3 h HIS 9 N 0.00 0.00 -0.06 4.77 2.07 -1.90 -1.28 115.15 118.75 1pk3 h HIS 9 Ca -0.00 0.00 -0.12 0.00 -2.85 0.00 0.00 60.37 57.40 1pk3 h HIS 9 Cb 0.04 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 30.01 1pk3 h HIS 9 CO 0.00 0.02 -0.52 -0.07 -3.07 0.00 0.00 177.93 174.28 1pk3 h LEU 10 N 0.00 0.17 -3.64 6.12 3.38 -1.82 -3.17 115.31 116.34 1pk3 h LEU 10 Ca -0.00 -0.08 -0.34 0.00 0.09 0.00 0.00 57.88 57.54 1pk3 h LEU 10 Cb 0.04 -0.05 -0.20 0.00 0.09 0.00 0.00 40.66 40.54 1pk3 h LEU 10 CO 0.00 0.66 0.43 0.54 0.09 0.00 0.00 178.44 180.17 1pk3 n ARG 11 N -3.93 2.73 -3.67 1.13 1.74 -0.48 -4.92 116.66 109.26 1pk3 n ARG 11 Ca -0.02 -2.70 -0.15 0.00 -0.77 0.00 0.00 57.85 54.21 1pk3 n ARG 11 Cb 0.55 -2.08 -0.07 0.00 -1.02 0.00 0.00 32.46 29.84 1pk3 n ARG 11 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 1pk3 s SER 12 N -0.95 -0.36 0.37 0.55 1.04 -1.20 -5.11 113.70 108.04 1pk3 s SER 12 Ca 0.50 0.28 -0.27 0.00 0.48 0.00 0.00 55.95 56.94 1pk3 s SER 12 Cb 0.41 0.40 -0.09 0.00 0.10 0.00 0.00 66.02 66.84 1pk3 s SER 12 CO 0.11 -0.54 1.22 -1.10 0.98 0.00 0.00 173.24 173.91 1pk3 s GLN 13 N -1.48 4.19 0.26 4.02 -1.52 -1.26 -4.91 119.66 118.97 1pk3 s GLN 13 Ca -0.11 2.00 -0.02 0.00 -1.95 0.00 0.00 55.36 55.27 1pk3 s GLN 13 Cb -0.03 -2.86 0.56 0.00 -0.22 0.00 0.00 33.01 30.46 1pk3 s GLN 13 CO 0.05 -0.25 1.67 -1.35 -0.25 0.00 0.00 175.29 175.17 1pk3 h PRO 14 N 3.00 0.26 -0.03 2.91 0.11 -1.93 0.97 132.00 137.28 1pk3 h PRO 14 Ca -0.49 -0.02 0.01 0.00 0.11 0.00 0.00 66.00 65.62 1pk3 h PRO 14 Cb 1.23 -0.06 -0.00 0.00 0.11 0.00 0.00 31.00 32.28 1pk3 h PRO 14 CO 0.64 0.17 0.11 0.97 -0.21 0.00 0.00 178.00 179.67 1pk3 h ILE 15 N 0.26 0.15 -0.13 4.15 2.10 -1.92 -0.68 117.51 121.45 1pk3 h ILE 15 Ca 0.47 0.00 0.00 0.00 1.08 0.00 0.00 64.86 66.41 1pk3 h ILE 15 Cb 0.86 0.90 0.00 0.00 -1.09 0.00 0.00 36.82 37.49 1pk3 h ILE 15 CO -0.56 0.00 0.00 0.47 -1.08 0.00 0.00 178.15 176.98 1pk3 n ASP 16 N -3.27 2.85 -4.77 2.19 8.00 0.32 -3.65 116.55 118.22 1pk3 n ASP 16 Ca -0.02 -1.87 -0.40 0.00 0.71 0.00 0.00 54.79 53.22 1pk3 n ASP 16 Cb 0.18 -0.07 0.01 0.00 -0.02 0.00 0.00 41.12 41.22 1pk3 n ASP 16 CO 0.00 0.00 0.00 0.26 -0.39 0.00 0.00 177.20 177.07 1pk3 s TRP 17 N -1.57 2.57 0.75 1.24 0.51 -0.26 -4.87 118.94 117.31 1pk3 s TRP 17 Ca 0.27 1.32 -0.05 0.00 -2.12 0.00 0.00 56.10 55.51 1pk3 s TRP 17 Cb 0.18 -3.83 0.11 0.00 -0.81 0.00 0.00 33.47 29.12 1pk3 s TRP 17 CO 0.26 -2.65 1.05 0.95 -0.51 0.00 0.00 176.95 176.05 1pk3 s THR 18 N -1.23 2.20 0.17 2.01 -4.23 -1.26 -0.42 115.64 112.88 1pk3 s THR 18 Ca 0.60 -0.39 -0.14 0.00 -1.18 0.00 0.00 61.69 60.59 1pk3 s THR 18 Cb -0.41 -2.81 0.06 0.00 1.34 0.00 0.00 72.50 70.67 1pk3 s THR 18 CO 0.53 0.00 1.80 0.40 -0.54 0.00 0.00 174.62 176.81 1pk3 h ILE 19 N -0.72 1.02 -0.80 2.99 2.04 -1.91 -1.38 117.51 118.75 1pk3 h ILE 19 Ca -0.41 -0.19 0.01 0.00 1.00 0.00 0.00 64.86 65.27 1pk3 h ILE 19 Cb 1.28 0.42 -0.04 0.00 -0.74 0.00 0.00 36.82 37.74 1pk3 h ILE 19 CO 0.47 0.10 0.52 -0.33 0.00 0.00 0.00 178.15 178.90 1pk3 h GLU 20 N 0.54 1.05 -0.13 2.37 4.39 -1.94 -1.86 114.58 119.01 1pk3 h GLU 20 Ca 0.20 -0.07 -0.11 0.00 0.34 0.00 0.00 59.36 59.72 1pk3 h GLU 20 Cb 0.06 -0.23 -0.01 0.00 -0.10 0.00 0.00 28.75 28.46 1pk3 h GLU 20 CO -0.11 0.70 -0.41 0.93 -1.16 0.00 0.00 179.01 178.96 1pk3 h GLU 21 N 1.08 0.30 -0.31 2.33 5.08 -1.75 -0.19 114.58 121.13 1pk3 h GLU 21 Ca 0.29 -0.15 -0.02 0.00 -1.00 0.00 0.00 59.36 58.49 1pk3 h GLU 21 Cb -0.11 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.12 1pk3 h GLU 21 CO -0.06 0.67 0.12 0.28 -1.00 0.00 0.00 179.01 179.02 1pk3 h VAL 22 N 0.25 1.18 -0.84 3.13 2.07 -0.57 -0.57 116.25 120.90 1pk3 h VAL 22 Ca 0.02 -0.56 -0.02 0.00 0.82 0.00 0.00 66.70 66.97 1pk3 h VAL 22 Cb 0.84 0.97 -0.04 0.00 -1.52 0.00 0.00 31.29 31.54 1pk3 h VAL 22 CO 0.07 0.19 0.46 0.40 0.02 0.00 0.00 177.57 178.71 1pk3 h ILE 23 N 0.35 1.25 -0.36 4.57 2.04 -1.09 -1.33 117.51 122.95 1pk3 h ILE 23 Ca 0.10 -0.61 0.04 0.00 1.00 0.00 0.00 64.86 65.39 1pk3 h ILE 23 Cb 0.19 0.12 -0.04 0.00 -0.74 0.00 0.00 36.82 36.34 1pk3 h ILE 23 CO -0.01 0.28 0.12 1.56 0.00 0.00 0.00 178.15 180.10 1pk3 h GLN 24 N 1.17 0.26 -0.14 2.37 4.20 -0.57 0.11 115.11 122.52 1pk3 h GLN 24 Ca 0.30 -0.02 0.01 0.00 0.06 0.00 0.00 58.65 59.00 1pk3 h GLN 24 Cb 0.03 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 27.74 1pk3 h GLN 24 CO -0.05 0.17 0.05 -0.92 -0.67 0.00 0.00 178.83 177.42 1pk3 h TYR 25 N 0.27 0.10 0.16 2.96 3.20 -0.52 -1.57 116.97 121.57 1pk3 h TYR 25 Ca 0.16 0.01 -0.01 0.00 3.14 0.00 0.00 58.73 62.03 1pk3 h TYR 25 Cb 0.14 -0.02 0.00 0.00 1.54 0.00 0.00 36.73 38.39 1pk3 h TYR 25 CO -0.15 0.05 -0.08 0.82 -1.64 0.00 0.00 178.16 177.17 1pk3 h ILE 26 N 0.13 0.89 -0.08 1.81 2.04 -0.88 -2.57 117.51 118.84 1pk3 h ILE 26 Ca 0.06 -0.20 0.04 0.00 1.00 0.00 0.00 64.86 65.76 1pk3 h ILE 26 Cb 0.03 1.01 -0.04 0.00 -0.74 0.00 0.00 36.82 37.07 1pk3 h ILE 26 CO -0.05 0.05 -0.18 -0.33 0.00 0.00 0.00 178.15 177.63 1pk3 h GLU 27 N -0.31 -0.24 0.00 2.37 5.08 -0.72 -1.50 114.58 119.26 1pk3 h GLU 27 Ca -0.02 0.02 -0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1pk3 h GLU 27 Cb 0.24 0.06 -0.00 0.00 0.50 0.00 0.00 28.75 29.55 1pk3 h GLU 27 CO 0.04 -0.16 -0.08 0.66 -1.00 0.00 0.00 179.01 178.47 1pk3 h SER 28 N -0.25 0.00 0.00 1.42 4.64 -1.29 -3.06 113.55 115.01 1pk3 h SER 28 Ca 0.08 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.40 1pk3 h SER 28 Cb 0.37 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.46 1pk3 h SER 28 CO -0.23 0.08 -1.05 0.59 -0.87 0.00 0.00 176.83 175.35 1pk3 n ASN 29 N -3.49 0.89 -3.12 4.97 3.02 -0.97 -4.85 115.26 111.70 1pk3 n ASN 29 Ca -0.02 -0.89 0.03 0.00 -0.03 0.00 0.00 54.58 53.67 1pk3 n ASN 29 Cb 0.21 1.09 -0.00 0.00 -0.61 0.00 0.00 39.78 40.47 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 -3.05 -1.26 0.43 6.41 -1.08 -0.60 -5.03 116.67 112.50 1pk3 s ASP 30 Ca 0.06 -0.20 0.17 0.00 -0.52 0.00 0.00 52.55 52.06 1pk3 s ASP 30 Cb 0.15 1.70 1.09 0.00 -1.46 0.00 0.00 42.92 44.40 1pk3 s ASP 30 CO 0.84 -0.19 1.90 -1.13 0.52 0.00 0.00 175.17 177.11 1pk3 h ASN 31 N 7.23 0.36 0.31 -0.34 -0.00 -1.80 -0.48 115.58 120.86 1pk3 h ASN 31 Ca -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 56.30 56.32 1pk3 h ASN 31 Cb 1.19 -0.04 0.00 0.00 -0.00 0.00 0.00 38.32 39.47 1pk3 h ASN 31 CO 0.07 0.17 0.00 -1.54 -0.00 0.00 0.00 177.43 176.13 1pk3 n SER 32 N -4.47 0.36 -0.34 1.15 3.41 -1.26 -1.73 113.62 110.73 1pk3 n SER 32 Ca 0.16 0.63 0.10 0.00 -0.26 0.00 0.00 58.87 59.49 1pk3 n SER 32 Cb 0.60 -0.69 -0.04 0.00 -0.26 0.00 0.00 64.21 63.83 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 -1.94 1.67 -0.11 1.04 4.77 -0.19 -4.46 117.00 117.79 1pk3 n LEU 33 Ca 0.01 -0.69 0.15 0.00 -0.03 0.00 0.00 56.01 55.45 1pk3 n LEU 33 Cb 0.11 0.00 0.54 0.00 -2.33 0.00 0.00 43.42 41.74 1pk3 n LEU 33 CO 0.11 0.33 1.20 0.00 -1.33 0.00 0.00 177.39 177.70 1pk3 h ALA 34 N 3.45 2.15 0.00 -1.18 0.00 -1.39 -1.29 119.26 120.99 1pk3 h ALA 34 Ca 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1pk3 h ALA 34 Cb 0.65 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.39 1pk3 h ALA 34 CO 0.00 -0.33 -0.04 -0.24 0.00 0.00 0.00 179.25 178.64 1pk3 h VAL 35 N 0.34 0.43 -0.23 0.00 3.04 -1.79 -2.23 116.25 115.80 1pk3 h VAL 35 Ca 0.32 -0.20 0.00 0.00 -1.01 0.00 0.00 66.70 65.81 1pk3 h VAL 35 Cb 0.78 1.14 0.00 0.00 -2.01 0.00 0.00 31.29 31.19 1pk3 h VAL 35 CO -0.08 0.04 0.00 1.41 -1.01 0.00 0.00 177.57 177.93 1pk3 n HIS 36 N -3.61 0.30 -0.17 3.17 -0.00 -0.49 -4.41 115.22 110.02 1pk3 n HIS 36 Ca -0.02 -0.15 -0.03 0.00 -0.00 0.00 0.00 57.72 57.52 1pk3 n HIS 36 Cb 0.14 0.00 0.04 0.00 -0.00 0.00 0.00 29.99 30.17 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 5.22 0.37 2.00 -1.41 0.00 -1.54 -0.43 103.07 107.28 1pk3 h GLY 37 Ca 0.00 0.17 -0.00 0.00 0.00 0.00 0.00 47.33 47.50 1pk3 h GLY 37 CO 0.00 -0.19 -0.01 -0.55 0.00 0.00 0.00 176.54 175.78 1pk3 h ASP 38 N 0.00 0.00 -0.50 0.19 3.32 -1.85 -1.80 116.42 115.78 1pk3 h ASP 38 Ca 0.25 0.00 -0.09 0.00 0.02 0.00 0.00 57.03 57.21 1pk3 h ASP 38 Cb 0.37 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.91 1pk3 h ASP 38 CO -0.53 0.01 -0.03 -0.07 -1.72 0.00 0.00 179.24 176.91 1pk3 h LEU 39 N 0.00 0.89 -1.17 1.55 3.38 -1.39 0.12 115.31 118.69 1pk3 h LEU 39 Ca -0.00 -0.32 -0.09 0.00 0.09 0.00 0.00 57.88 57.56 1pk3 h LEU 39 Cb 0.06 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.56 1pk3 h LEU 39 CO 0.00 1.00 -0.40 -0.26 0.09 0.00 0.00 178.44 178.87 1pk3 h PHE 40 N 0.76 0.03 -0.01 1.13 -1.00 -1.31 -0.46 116.94 116.08 1pk3 h PHE 40 Ca 0.14 -0.01 -0.02 0.00 2.81 0.00 0.00 57.97 60.90 1pk3 h PHE 40 Cb 0.55 -0.01 0.00 0.00 3.61 0.00 0.00 35.95 40.11 1pk3 h PHE 40 CO 0.04 0.42 -0.05 0.00 -1.61 0.00 0.00 178.31 177.11 1pk3 h ARG 41 N 0.03 0.06 -0.68 1.51 3.08 -1.30 0.58 114.38 117.66 1pk3 h ARG 41 Ca -0.00 -0.04 0.05 0.00 0.07 0.00 0.00 59.98 60.06 1pk3 h ARG 41 Cb 0.72 0.01 -0.05 0.00 0.08 0.00 0.00 29.97 30.72 1pk3 h ARG 41 CO 0.05 0.70 0.39 -0.22 -1.07 0.00 0.00 179.97 179.83 1pk3 h LYS 42 N -0.58 0.71 -0.31 0.04 3.64 -0.58 -1.82 116.57 117.67 1pk3 h LYS 42 Ca -0.00 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.33 1pk3 h LYS 42 Cb 0.71 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.37 1pk3 h LYS 42 CO 0.01 0.47 0.00 0.72 -2.27 0.00 0.00 179.45 178.38 1pk3 n HIS 43 N -4.75 0.41 -3.71 1.91 8.25 -0.20 -4.95 115.22 112.17 1pk3 n HIS 43 Ca 0.08 -0.21 -0.26 0.00 -0.26 0.00 0.00 57.72 57.08 1pk3 n HIS 43 Cb 0.15 0.00 0.03 0.00 1.12 0.00 0.00 29.99 31.29 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 0.60 -2.83 -3.04 -0.41 1.02 -0.69 -4.93 120.64 110.36 1pk3 n GLU 44 Ca 0.15 0.53 -0.44 0.00 -0.02 0.00 0.00 57.16 57.37 1pk3 n GLU 44 Cb 0.35 -4.66 -0.04 0.00 -0.02 0.00 0.00 31.44 27.08 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 -3.63 4.79 0.04 -3.67 -1.09 0.12 -4.93 121.20 112.83 1pk3 s ILE 45 Ca 0.23 -1.17 0.00 0.00 -2.23 0.00 0.00 60.65 57.48 1pk3 s ILE 45 Cb -0.08 -4.60 0.01 0.00 -1.58 0.00 0.00 42.46 36.22 1pk3 s ILE 45 CO 0.84 -1.27 0.05 -0.90 -1.23 0.00 0.00 174.94 172.43 1pk3 n ASP 46 N 6.40 0.08 -0.03 3.58 5.75 -1.26 -4.38 116.55 126.68 1pk3 n ASP 46 Ca 0.02 -1.06 -0.09 0.00 -0.01 0.00 0.00 54.79 53.65 1pk3 n ASP 46 Cb 0.45 -0.03 -0.03 0.00 -1.03 0.00 0.00 41.12 40.48 1pk3 n ASP 46 CO 0.00 0.00 0.00 1.23 -0.11 0.00 0.00 177.20 178.32 1pk3 h GLY 47 N -0.03 0.18 0.75 6.12 0.00 -0.91 0.41 103.07 109.58 1pk3 h GLY 47 Ca -0.02 0.00 0.06 0.00 0.00 0.00 0.00 47.33 47.37 1pk3 h GLY 47 CO 0.02 -0.02 0.51 0.50 0.00 0.00 0.00 176.54 177.55 1pk3 h LYS 48 N 0.08 0.92 -0.41 4.80 1.57 -1.76 -2.23 116.57 119.53 1pk3 h LYS 48 Ca 0.08 -0.06 -0.13 0.00 -1.87 0.00 0.00 60.65 58.67 1pk3 h LYS 48 Cb 0.09 -0.21 -0.01 0.00 0.08 0.00 0.00 32.23 32.18 1pk3 h LYS 48 CO -0.12 0.61 -0.25 0.00 -0.57 0.00 0.00 179.45 179.11 1pk3 h ALA 49 N 1.38 0.59 -0.98 3.86 0.00 -1.84 -3.13 119.26 119.15 1pk3 h ALA 49 Ca 0.35 -0.40 0.12 0.00 0.00 0.00 0.00 54.91 54.98 1pk3 h ALA 49 Cb 0.14 -0.14 -0.08 0.00 0.00 0.00 0.00 17.79 17.71 1pk3 h ALA 49 CO -0.16 0.59 0.60 1.25 0.00 0.00 0.00 179.25 181.54 1pk3 h LEU 50 N 0.72 0.88 0.00 0.00 5.85 -0.34 -0.38 115.31 122.04 1pk3 h LEU 50 Ca 0.09 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.86 1pk3 h LEU 50 Cb 0.83 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.73 1pk3 h LEU 50 CO 0.07 0.47 0.00 0.18 -0.34 0.00 0.00 178.44 178.82 1pk3 n LEU 51 N -4.64 0.00 -0.02 2.25 4.77 -0.96 -2.57 117.00 115.82 1pk3 n LEU 51 Ca 0.18 0.39 0.06 0.00 -0.03 0.00 0.00 56.01 56.62 1pk3 n LEU 51 Cb 0.35 -0.39 -0.07 0.00 -2.33 0.00 0.00 43.42 40.97 1pk3 n LEU 51 CO 0.27 -0.14 -0.01 0.54 -1.33 0.00 0.00 177.39 176.71 1pk3 n ARG 52 N -1.39 2.62 -2.49 3.23 5.12 -0.20 -5.01 116.66 118.53 1pk3 n ARG 52 Ca 0.07 -0.05 -0.35 0.00 -1.93 0.00 0.00 57.85 55.58 1pk3 n ARG 52 Cb 0.18 -1.12 -0.03 0.00 -1.16 0.00 0.00 32.46 30.33 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 -2.56 3.97 0.16 0.55 2.96 -0.93 -5.08 118.68 117.75 1pk3 s LEU 53 Ca 0.05 2.03 -0.01 0.00 -0.22 0.00 0.00 54.13 55.99 1pk3 s LEU 53 Cb 0.10 -4.39 -0.04 0.00 0.50 0.00 0.00 46.19 42.36 1pk3 s LEU 53 CO 0.52 -0.72 0.07 0.54 -1.32 0.00 0.00 176.35 175.45 1pk3 s ASN 54 N -1.74 0.39 0.22 3.68 2.20 -1.26 -5.05 114.94 113.38 1pk3 s ASN 54 Ca 0.64 -1.26 -0.07 0.00 -0.94 0.00 0.00 52.86 51.22 1pk3 s ASN 54 Cb -0.20 0.30 0.31 0.00 -2.00 0.00 0.00 41.25 39.66 1pk3 s ASN 54 CO 0.25 -0.74 1.79 0.28 -2.94 0.00 0.00 177.10 175.74 1pk3 h SER 55 N 2.76 0.53 -0.92 3.54 0.02 -1.98 -2.20 113.55 115.30 1pk3 h SER 55 Ca -0.36 0.05 0.00 0.00 -0.84 0.00 0.00 61.79 60.65 1pk3 h SER 55 Cb 1.21 -0.05 -0.04 0.00 0.14 0.00 0.00 62.40 63.66 1pk3 h SER 55 CO 0.58 0.32 0.59 -0.08 -1.14 0.00 0.00 176.83 177.09 1pk3 h GLU 56 N 0.66 1.22 -0.34 3.45 4.81 -1.97 -1.61 114.58 120.80 1pk3 h GLU 56 Ca 0.34 -0.09 -0.03 0.00 -0.13 0.00 0.00 59.36 59.46 1pk3 h GLU 56 Cb 0.31 -0.27 -0.01 0.00 0.63 0.00 0.00 28.75 29.40 1pk3 h GLU 56 CO -0.24 0.82 0.11 0.52 -0.73 0.00 0.00 179.01 179.50 1pk3 h MET 57 N 1.25 0.53 -1.00 1.92 2.86 -1.87 0.49 114.93 119.11 1pk3 h MET 57 Ca 0.33 -0.11 0.03 0.00 -2.06 0.00 0.00 59.70 57.89 1pk3 h MET 57 Cb -0.11 -0.08 -0.06 0.00 0.06 0.00 0.00 31.60 31.41 1pk3 h MET 57 CO -0.07 0.56 0.66 0.52 1.06 0.00 0.00 176.91 179.64 1pk3 h MET 58 N 0.40 1.25 -0.05 1.72 2.86 -1.03 0.24 114.93 120.32 1pk3 h MET 58 Ca 0.11 -0.08 -0.09 0.00 -2.06 0.00 0.00 59.70 57.58 1pk3 h MET 58 Cb 0.24 -0.28 0.01 0.00 0.06 0.00 0.00 31.60 31.63 1pk3 h MET 58 CO -0.00 0.83 -0.33 0.52 1.06 0.00 0.00 176.91 178.98 1pk3 h MET 59 N 1.29 0.32 -0.21 1.72 2.07 -1.10 -1.64 114.93 117.38 1pk3 h MET 59 Ca 0.39 -0.27 -0.08 0.00 -2.07 0.00 0.00 59.70 57.67 1pk3 h MET 59 Cb -0.04 0.06 -0.00 0.00 -1.87 0.00 0.00 31.60 29.75 1pk3 h MET 59 CO -0.11 0.93 -0.18 -0.22 1.07 0.00 0.00 176.91 178.40 1pk3 h LYS 60 N -0.20 0.49 0.00 1.72 3.64 -0.68 -3.18 116.57 118.36 1pk3 h LYS 60 Ca -0.03 -0.25 -0.22 0.00 -1.27 0.00 0.00 60.65 58.89 1pk3 h LYS 60 Cb 1.00 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 32.79 1pk3 h LYS 60 CO 0.07 0.81 -2.09 0.66 -2.27 0.00 0.00 179.45 176.64 1pk3 n TYR 61 N -4.46 0.00 1.00 1.91 4.02 0.81 -4.54 117.16 115.90 1pk3 n TYR 61 Ca -0.05 0.00 0.12 0.00 -0.01 0.00 0.00 57.90 57.96 1pk3 n TYR 61 Cb 0.39 -0.72 0.07 0.00 -0.02 0.00 0.00 39.34 39.05 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 -2.49 1.92 -1.21 -0.72 2.81 -0.66 -4.97 117.12 111.81 1pk3 n MET 62 Ca -0.21 -1.59 -0.07 0.00 -1.81 0.00 0.00 57.70 54.03 1pk3 n MET 62 Cb 0.89 -1.47 -0.03 0.00 -0.71 0.00 0.00 33.22 31.90 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 0.86 3.77 3.03 0.00 -0.97 -4.96 105.19 108.29 1pk3 n GLY 63 Ca 0.12 -0.29 -0.38 0.00 0.00 0.00 0.00 46.02 45.48 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 -1.61 4.36 0.76 0.99 1.43 -0.95 -4.98 118.68 118.67 1pk3 s LEU 64 Ca 0.00 1.97 -0.11 0.00 -1.03 0.00 0.00 54.13 54.96 1pk3 s LEU 64 Cb 0.00 -3.95 0.04 0.00 0.03 0.00 0.00 46.19 42.32 1pk3 s LEU 64 CO 0.00 -0.17 1.10 -0.54 0.23 0.00 0.00 176.35 176.97 1pk3 s LYS 65 N -1.97 2.44 0.18 1.70 -0.14 -1.26 -4.11 119.74 116.58 1pk3 s LYS 65 Ca 0.50 0.58 -0.14 0.00 -1.36 0.00 0.00 55.97 55.55 1pk3 s LYS 65 Cb -0.23 -1.96 0.16 0.00 -1.68 0.00 0.00 37.83 34.12 1pk3 s LYS 65 CO 0.29 -1.36 1.73 1.25 -0.76 0.00 0.00 175.35 176.50 1pk3 h LEU 66 N -0.89 0.08 0.30 3.17 5.85 -1.96 -1.99 115.31 119.86 1pk3 h LEU 66 Ca -0.46 0.07 -0.00 0.00 0.84 0.00 0.00 57.88 58.33 1pk3 h LEU 66 Cb 1.26 0.08 -0.03 0.00 0.37 0.00 0.00 40.66 42.33 1pk3 h LEU 66 CO 0.61 0.08 -0.49 1.23 -0.34 0.00 0.00 178.44 179.53 1pk3 h GLY 67 N 0.28 -1.21 0.72 3.75 0.00 -1.99 -0.15 103.07 104.47 1pk3 h GLY 67 Ca 0.23 0.61 0.06 0.00 0.00 0.00 0.00 47.33 48.23 1pk3 h GLY 67 CO -0.27 -0.32 0.59 -2.55 0.00 0.00 0.00 176.54 173.99 1pk3 h PRO 68 N -0.83 1.04 -0.73 4.80 0.11 -1.94 -1.41 132.00 133.04 1pk3 h PRO 68 Ca -0.03 -0.06 -0.00 0.00 0.11 0.00 0.00 66.00 66.01 1pk3 h PRO 68 Cb 0.77 -0.23 -0.04 0.00 0.11 0.00 0.00 31.00 31.61 1pk3 h PRO 68 CO -0.17 0.69 0.44 0.00 -0.21 0.00 0.00 178.00 178.76 1pk3 h ALA 69 N 1.43 0.94 -0.45 -0.75 0.00 -1.04 0.66 119.26 120.04 1pk3 h ALA 69 Ca 0.41 -0.08 -0.11 0.00 0.00 0.00 0.00 54.91 55.12 1pk3 h ALA 69 Cb 0.17 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 1pk3 h ALA 69 CO -0.17 0.40 -0.16 -0.07 0.00 0.00 0.00 179.25 179.24 1pk3 h LEU 70 N 1.00 0.88 -0.60 0.00 3.38 -0.40 -0.46 115.31 119.11 1pk3 h LEU 70 Ca 0.26 -0.30 -0.11 0.00 0.09 0.00 0.00 57.88 57.82 1pk3 h LEU 70 Cb -0.04 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.46 1pk3 h LEU 70 CO -0.05 1.03 -0.11 0.11 0.09 0.00 0.00 178.44 179.52 1pk3 h LYS 71 N 0.77 1.00 -0.33 1.13 1.57 -0.81 -0.93 116.57 118.97 1pk3 h LYS 71 Ca 0.12 -0.37 -0.07 0.00 -1.87 0.00 0.00 60.65 58.46 1pk3 h LYS 71 Cb 0.69 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.92 1pk3 h LYS 71 CO 0.05 1.05 -0.08 0.82 -0.57 0.00 0.00 179.45 180.71 1pk3 h ILE 72 N 0.89 1.28 -1.00 1.86 2.04 -0.73 -2.47 117.51 119.39 1pk3 h ILE 72 Ca 0.14 -1.14 0.09 0.00 1.00 0.00 0.00 64.86 64.95 1pk3 h ILE 72 Cb 0.67 1.34 -0.08 0.00 -0.74 0.00 0.00 36.82 38.01 1pk3 h ILE 72 CO 0.05 0.37 0.63 0.00 0.00 0.00 0.00 178.15 179.20 1pk3 h ASN 74 N 1.08 1.05 -0.10 0.00 -1.24 -0.92 -1.22 115.58 114.24 1pk3 h ASN 74 Ca 0.46 -0.20 -0.10 0.00 0.71 0.00 0.00 56.30 57.17 1pk3 h ASN 74 Cb 0.31 -0.27 -0.01 0.00 0.73 0.00 0.00 38.32 39.07 1pk3 h ASN 74 CO -0.22 0.98 -0.24 -0.07 -1.29 0.00 0.00 177.43 176.59 1pk3 h LEU 75 N 1.07 0.53 -0.79 0.34 3.38 -0.73 -2.68 115.31 116.44 1pk3 h LEU 75 Ca 0.23 -0.18 -0.12 0.00 0.09 0.00 0.00 57.88 57.90 1pk3 h LEU 75 Cb 0.32 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 1pk3 h LEU 75 CO -0.01 0.77 -0.37 0.58 0.09 0.00 0.00 178.44 179.51 1pk3 h VAL 76 N 0.47 1.29 -0.24 1.22 2.07 -0.74 -2.87 116.25 117.46 1pk3 h VAL 76 Ca 0.07 -1.49 -0.03 0.00 0.82 0.00 0.00 66.70 66.07 1pk3 h VAL 76 Cb 0.67 1.53 -0.01 0.00 -1.52 0.00 0.00 31.29 31.96 1pk3 h VAL 76 CO 0.05 0.47 0.02 0.78 0.02 0.00 0.00 177.57 178.91 1pk3 h ASN 77 N 0.41 0.32 0.36 0.57 2.35 -0.90 -1.37 115.58 117.31 1pk3 h ASN 77 Ca 0.04 -0.04 -0.06 0.00 -0.55 0.00 0.00 56.30 55.69 1pk3 h ASN 77 Cb 0.83 -0.08 -0.01 0.00 0.05 0.00 0.00 38.32 39.11 1pk3 h ASN 77 CO 0.07 0.36 -0.27 0.11 -1.65 0.00 0.00 177.43 176.05 1pk3 h LYS 78 N 0.34 0.00 -0.37 0.81 1.57 -1.33 -1.93 116.57 115.67 1pk3 h LYS 78 Ca 0.08 0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 58.81 1pk3 h LYS 78 Cb 0.20 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.48 1pk3 h LYS 78 CO 0.00 0.27 0.03 1.33 -0.57 0.00 0.00 179.45 180.51 1pk3 n VAL 79 N -4.02 2.46 -0.85 0.50 0.24 -0.81 -5.15 118.33 110.70 1pk3 n VAL 79 Ca -0.02 -1.89 0.00 0.00 -2.04 0.00 0.00 64.34 60.39 1pk3 n VAL 79 Cb 0.34 -0.28 0.00 0.00 -1.47 0.00 0.00 33.84 32.43 1pk3 n VAL 79 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28