#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1dk3 n SER 2 N 0.00 -0.57 0.00 7.83 2.88 -1.26 -4.08 113.62 118.42 1dk3 n SER 2 Ca 0.00 1.36 0.00 0.00 -1.33 0.00 0.00 58.87 58.90 1dk3 n SER 2 Cb 0.00 -5.30 0.00 0.00 -0.75 0.00 0.00 64.21 58.16 1dk3 n SER 2 CO 0.00 0.00 0.00 2.29 -1.23 0.00 0.00 175.04 176.10 1dk3 n LYS 3 N 1.67 0.00 -3.36 -1.46 -0.00 -1.26 -4.88 118.16 108.87 1dk3 n LYS 3 Ca -0.42 0.00 -0.45 0.00 -0.00 0.00 0.00 58.31 57.44 1dk3 n LYS 3 Cb 0.64 0.00 -0.01 0.00 -0.00 0.00 0.00 35.03 35.66 1dk3 n LYS 3 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.40 177.90 1dk3 s ARG 4 N 0.00 3.90 0.33 -1.58 6.06 -1.26 -5.04 118.95 121.36 1dk3 s ARG 4 Ca 0.00 -2.94 -0.00 0.00 -2.50 0.00 0.00 55.73 50.29 1dk3 s ARG 4 Cb 0.00 -4.46 -0.04 0.00 0.06 0.00 0.00 34.95 30.52 1dk3 s ARG 4 CO 0.00 -1.26 0.54 0.15 -2.50 0.00 0.00 175.30 172.23 1dk3 s LYS 5 N -0.73 3.51 1.18 5.12 1.02 -1.26 -3.00 119.74 125.57 1dk3 s LYS 5 Ca 0.26 -0.28 -0.14 0.00 0.02 0.00 0.00 55.97 55.82 1dk3 s LYS 5 Cb -0.10 -2.67 0.28 0.00 -0.52 0.00 0.00 37.83 34.82 1dk3 s LYS 5 CO -0.08 0.17 1.03 0.00 -0.92 0.00 0.00 175.35 175.54 1dk3 s ALA 6 N -2.26 -0.35 -0.17 5.17 0.00 -1.26 -4.96 121.76 117.93 1dk3 s ALA 6 Ca 0.40 -0.29 -0.23 0.00 0.00 0.00 0.00 51.96 51.84 1dk3 s ALA 6 Cb -0.10 -3.18 -0.02 0.00 0.00 0.00 0.00 23.12 19.82 1dk3 s ALA 6 CO 0.35 -3.81 0.74 -1.25 0.00 0.00 0.00 175.76 171.78 1dk3 s PRO 7 N -4.62 4.27 0.03 0.00 0.04 -1.26 -4.99 135.00 128.47 1dk3 s PRO 7 Ca 0.68 0.84 -0.31 0.00 0.04 0.00 0.00 61.00 62.25 1dk3 s PRO 7 Cb -0.23 -3.56 -0.17 0.00 0.04 0.00 0.00 34.50 30.58 1dk3 s PRO 7 CO 0.63 -0.26 1.30 1.96 0.04 0.00 0.00 177.00 180.67 1dk3 h GLN 8 N 7.35 -1.06 -4.19 4.56 7.50 -2.07 -3.36 115.11 123.84 1dk3 h GLN 8 Ca -0.31 0.07 -0.76 0.00 0.50 0.00 0.00 58.65 58.15 1dk3 h GLN 8 Cb 1.14 0.24 -0.23 0.00 0.05 0.00 0.00 27.48 28.68 1dk3 h GLN 8 CO 0.80 -0.70 0.19 -1.21 -1.50 0.00 0.00 178.83 176.41 1dk3 s GLU 9 N -5.22 3.45 -0.49 1.46 0.41 -1.26 -5.00 118.70 112.04 1dk3 s GLU 9 Ca -0.16 -2.09 -0.26 0.00 -0.41 0.00 0.00 54.97 52.04 1dk3 s GLU 9 Cb 0.02 -4.48 -0.05 0.00 -1.78 0.00 0.00 34.13 27.84 1dk3 s GLU 9 CO 0.50 -1.41 2.20 0.95 -0.49 0.00 0.00 175.26 177.01 1dk3 s THR 10 N 1.13 3.13 0.00 3.63 -4.23 -1.26 -4.82 115.64 113.22 1dk3 s THR 10 Ca 0.18 0.09 0.00 0.00 -1.18 0.00 0.00 61.69 60.77 1dk3 s THR 10 Cb -0.14 -3.31 0.00 0.00 1.34 0.00 0.00 72.50 70.39 1dk3 s THR 10 CO -0.05 -0.29 0.00 0.18 -0.54 0.00 0.00 174.62 173.91 1dk3 n LEU 11 N 14.36 0.43 -2.50 4.79 4.77 -1.26 -4.58 117.00 133.01 1dk3 n LEU 11 Ca 0.31 0.19 -0.34 0.00 -0.03 0.00 0.00 56.01 56.13 1dk3 n LEU 11 Cb 0.53 -0.36 0.05 0.00 -2.33 0.00 0.00 43.42 41.31 1dk3 n LEU 11 CO 0.70 -0.36 1.19 0.59 -1.33 0.00 0.00 177.39 178.18 1dk3 n ASN 12 N -1.89 6.98 0.03 -1.43 4.13 -1.26 -4.55 115.26 117.27 1dk3 n ASN 12 Ca 0.00 -3.79 0.12 0.00 1.68 0.00 0.00 54.58 52.58 1dk3 n ASN 12 Cb 0.00 -0.87 0.18 0.00 -1.54 0.00 0.00 39.78 37.55 1dk3 n ASN 12 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1dk3 n GLY 13 N -0.72 -1.31 0.11 7.41 0.00 -1.26 -3.38 105.19 106.04 1dk3 n GLY 13 Ca 0.55 -0.32 -0.16 0.00 0.00 0.00 0.00 46.02 46.09 1dk3 n GLY 13 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1dk3 n GLY 14 N 1.42 -0.74 0.28 -0.02 0.00 -1.26 -3.53 105.19 101.34 1dk3 n GLY 14 Ca 0.04 -0.19 -0.11 0.00 0.00 0.00 0.00 46.02 45.76 1dk3 n GLY 14 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1dk3 h ILE 15 N 0.04 0.17 -0.74 -0.61 2.04 -1.90 -3.12 117.51 113.38 1dk3 h ILE 15 Ca -0.38 -0.54 0.21 0.00 1.00 0.00 0.00 64.86 65.14 1dk3 h ILE 15 Cb 2.03 0.26 -0.03 0.00 -0.74 0.00 0.00 36.82 38.34 1dk3 h ILE 15 CO 0.08 0.03 0.53 0.00 0.00 0.00 0.00 178.15 178.79 1dk3 h THR 16 N -1.11 0.65 0.00 -0.27 1.03 -1.76 0.28 112.91 111.74 1dk3 h THR 16 Ca -0.07 -0.02 -0.06 0.00 -0.01 0.00 0.00 66.41 66.25 1dk3 h THR 16 Cb 0.55 0.58 -0.01 0.00 -1.07 0.00 0.00 68.15 68.20 1dk3 h THR 16 CO 0.11 0.01 -0.30 -0.78 -0.01 0.00 0.00 175.52 174.55 1dk3 h ASP 17 N 0.06 0.00 0.82 0.00 3.58 -1.59 0.43 116.42 119.73 1dk3 h ASP 17 Ca 0.36 0.00 -0.08 0.00 0.42 0.00 0.00 57.03 57.73 1dk3 h ASP 17 Cb 1.33 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.37 1dk3 h ASP 17 CO -0.03 0.30 -1.24 0.23 -2.88 0.00 0.00 179.24 175.63 1dk3 n MET 18 N -4.17 0.61 0.01 0.28 2.81 0.90 -2.65 117.12 114.91 1dk3 n MET 18 Ca -0.02 0.16 -0.13 0.00 -1.81 0.00 0.00 57.70 55.90 1dk3 n MET 18 Cb 0.34 -1.81 -0.14 0.00 -0.71 0.00 0.00 33.22 30.91 1dk3 n MET 18 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 1dk3 h LEU 19 N 0.00 0.17 -0.11 4.03 4.07 -0.92 -3.12 115.31 119.43 1dk3 h LEU 19 Ca -0.08 -0.33 -0.21 0.00 0.08 0.00 0.00 57.88 57.34 1dk3 h LEU 19 Cb 1.28 -0.06 -0.02 0.00 1.08 0.00 0.00 40.66 42.95 1dk3 h LEU 19 CO 0.02 1.29 -0.99 0.58 -1.08 0.00 0.00 178.44 178.26 1dk3 h VAL 20 N 0.03 1.58 0.49 1.22 2.07 -0.30 -1.57 116.25 119.77 1dk3 h VAL 20 Ca -0.29 -3.01 -0.02 0.00 0.82 0.00 0.00 66.70 64.20 1dk3 h VAL 20 Cb 2.00 2.70 0.00 0.00 -1.52 0.00 0.00 31.29 34.48 1dk3 h VAL 20 CO 0.10 0.87 -0.23 -0.08 0.02 0.00 0.00 177.57 178.24 1dk3 h GLU 21 N 0.05 -0.63 -0.19 1.57 4.81 -1.63 -2.96 114.58 115.60 1dk3 h GLU 21 Ca -0.05 0.04 -0.02 0.00 -0.13 0.00 0.00 59.36 59.20 1dk3 h GLU 21 Cb 1.69 0.14 -0.01 0.00 0.63 0.00 0.00 28.75 31.20 1dk3 h GLU 21 CO 0.14 -0.42 0.02 1.37 -0.73 0.00 0.00 179.01 179.40 1dk3 h LEU 22 N -1.07 0.24 -0.78 1.64 8.10 -1.67 -2.25 115.31 119.52 1dk3 h LEU 22 Ca -0.07 -0.02 0.13 0.00 0.11 0.00 0.00 57.88 58.03 1dk3 h LEU 22 Cb 0.50 -0.06 -0.09 0.00 -0.44 0.00 0.00 40.66 40.57 1dk3 h LEU 22 CO 0.11 0.27 0.36 0.00 -4.11 0.00 0.00 178.44 175.07 1dk3 h ALA 23 N 1.76 1.11 -0.54 0.17 0.00 -1.27 0.39 119.26 120.89 1dk3 h ALA 23 Ca 0.07 0.09 -0.04 0.00 0.00 0.00 0.00 54.91 55.03 1dk3 h ALA 23 Cb 0.15 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 1dk3 h ALA 23 CO -0.00 -0.13 0.18 -0.91 0.00 0.00 0.00 179.25 178.39 1dk3 h ASN 24 N 0.54 0.74 0.34 0.00 2.35 -1.23 -0.31 115.58 118.01 1dk3 h ASN 24 Ca 0.41 -0.11 -0.01 0.00 -0.55 0.00 0.00 56.30 56.05 1dk3 h ASN 24 Cb 0.57 -0.19 -0.00 0.00 0.05 0.00 0.00 38.32 38.75 1dk3 h ASN 24 CO -0.36 0.70 -0.05 0.15 -1.65 0.00 0.00 177.43 176.22 1dk3 h PHE 25 N 0.79 0.00 0.10 1.19 3.57 -0.20 0.43 116.94 122.82 1dk3 h PHE 25 Ca 0.18 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.68 1dk3 h PHE 25 Cb 0.22 0.00 0.00 0.00 2.79 0.00 0.00 35.95 38.96 1dk3 h PHE 25 CO 0.01 0.05 -0.05 0.93 -2.23 0.00 0.00 178.31 177.03 1dk3 h GLU 26 N 0.00 -0.12 -0.49 1.11 4.39 0.05 -2.97 114.58 116.54 1dk3 h GLU 26 Ca -0.00 0.01 -0.13 0.00 0.34 0.00 0.00 59.36 59.58 1dk3 h GLU 26 Cb 0.23 0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 28.89 1dk3 h GLU 26 CO 0.01 0.13 -0.20 -0.22 -1.16 0.00 0.00 179.01 177.56 1dk3 h LYS 27 N -1.01 0.99 -0.11 2.33 3.64 -1.39 -2.54 116.57 118.49 1dk3 h LYS 27 Ca -0.01 -0.41 0.03 0.00 -1.27 0.00 0.00 60.65 58.98 1dk3 h LYS 27 Cb 0.31 -0.04 -0.00 0.00 -0.41 0.00 0.00 32.23 32.09 1dk3 h LYS 27 CO 0.02 1.09 0.11 -0.91 -2.27 0.00 0.00 179.45 177.49 1dk3 h ASN 28 N 0.86 0.00 -3.25 4.20 4.21 -0.28 -3.41 115.58 117.91 1dk3 h ASN 28 Ca 0.11 0.00 -0.47 0.00 1.21 0.00 0.00 56.30 57.16 1dk3 h ASN 28 Cb 0.78 0.00 0.04 0.00 -1.12 0.00 0.00 38.32 38.02 1dk3 h ASN 28 CO 0.06 0.00 0.05 -0.69 -1.29 0.00 0.00 177.43 175.57 1dk3 s VAL 29 N -4.70 3.90 0.00 2.81 1.01 -0.96 -5.05 120.40 117.41 1dk3 s VAL 29 Ca -0.05 -0.20 0.00 0.00 0.00 0.00 0.00 61.98 61.73 1dk3 s VAL 29 Cb 0.16 -3.49 0.00 0.00 0.00 0.00 0.00 36.38 33.04 1dk3 s VAL 29 CO 0.57 -0.44 0.13 -0.24 0.00 0.00 0.00 175.10 175.13 1dk3 n SER 30 N -2.34 0.00 -3.42 3.32 2.88 -1.26 -4.25 113.62 108.55 1dk3 n SER 30 Ca 0.03 0.54 -0.40 0.00 -1.33 0.00 0.00 58.87 57.72 1dk3 n SER 30 Cb 0.57 -0.48 -0.02 0.00 -0.75 0.00 0.00 64.21 63.54 1dk3 n SER 30 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1dk3 n GLN 31 N -1.93 3.93 -2.87 -1.46 1.13 -1.26 -4.44 117.38 110.49 1dk3 n GLN 31 Ca 0.00 -2.70 -0.12 0.00 -1.94 0.00 0.00 57.00 52.24 1dk3 n GLN 31 Cb 0.00 -2.79 0.05 0.00 0.11 0.00 0.00 30.24 27.61 1dk3 n GLN 31 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1dk3 n ALA 32 N 3.17 0.97 -0.09 -1.58 0.00 -1.26 -4.93 120.51 116.80 1dk3 n ALA 32 Ca 0.70 -2.29 -0.09 0.00 0.00 0.00 0.00 53.44 51.76 1dk3 n ALA 32 Cb 0.25 -1.03 -0.13 0.00 0.00 0.00 0.00 19.45 18.54 1dk3 n ALA 32 CO 0.00 0.00 0.00 1.51 0.00 0.00 0.00 177.50 179.01 1dk3 n ILE 33 N 0.14 1.18 -0.05 0.00 0.13 -1.26 -3.29 119.36 116.21 1dk3 n ILE 33 Ca 0.11 -0.72 -0.11 0.00 -1.10 0.00 0.00 62.75 60.93 1dk3 n ILE 33 Cb 0.72 -0.57 -0.05 0.00 -0.84 0.00 0.00 39.64 38.90 1dk3 n ILE 33 CO 0.00 0.00 0.00 1.12 2.80 0.00 0.00 176.55 180.47 1dk3 h HIS 34 N 0.00 0.27 0.00 9.51 2.07 -1.95 -2.19 115.15 122.85 1dk3 h HIS 34 Ca -0.47 -0.02 -0.03 0.00 -2.85 0.00 0.00 60.37 57.00 1dk3 h HIS 34 Cb 2.05 -0.08 -0.00 0.00 2.57 0.00 0.00 27.41 31.95 1dk3 h HIS 34 CO 0.00 0.35 -0.16 1.57 -3.07 0.00 0.00 177.93 176.62 1dk3 h LYS 35 N 0.11 0.00 0.10 5.12 -0.00 -1.96 -3.19 116.57 116.75 1dk3 h LYS 35 Ca 0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 60.65 60.70 1dk3 h LYS 35 Cb 0.20 0.00 -0.00 0.00 -0.00 0.00 0.00 32.23 32.43 1dk3 h LYS 35 CO -0.00 0.16 -0.09 -0.92 -0.00 0.00 0.00 179.45 178.59 1dk3 h TYR 36 N 0.00 -0.25 -0.19 0.07 3.20 -1.48 -1.76 116.97 116.57 1dk3 h TYR 36 Ca -0.00 0.00 0.05 0.00 3.14 0.00 0.00 58.73 61.92 1dk3 h TYR 36 Cb 0.64 0.10 -0.01 0.00 1.54 0.00 0.00 36.73 39.00 1dk3 h TYR 36 CO 0.00 -0.12 0.30 -0.91 -1.64 0.00 0.00 178.16 175.79 1dk3 h ASN 37 N -0.19 0.00 0.45 -2.11 2.35 -1.61 0.77 115.58 115.25 1dk3 h ASN 37 Ca -0.01 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.73 1dk3 h ASN 37 Cb 0.16 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.51 1dk3 h ASN 37 CO -0.01 0.00 -0.48 0.00 -1.65 0.00 0.00 177.43 175.30 1dk3 h ALA 38 N 1.58 -1.12 0.00 -0.83 0.00 -1.30 0.75 119.26 118.33 1dk3 h ALA 38 Ca 0.09 -0.18 -0.18 0.00 0.00 0.00 0.00 54.91 54.64 1dk3 h ALA 38 Cb 0.69 0.72 -0.03 0.00 0.00 0.00 0.00 17.79 19.17 1dk3 h ALA 38 CO -0.00 -1.16 -1.15 1.88 0.00 0.00 0.00 179.25 178.82 1dk3 h TYR 39 N -0.94 0.00 -0.63 0.00 -1.99 -1.29 -2.70 116.97 109.42 1dk3 h TYR 39 Ca -0.06 0.00 -0.05 0.00 2.00 0.00 0.00 58.73 60.62 1dk3 h TYR 39 Cb 0.82 0.00 -0.03 0.00 2.00 0.00 0.00 36.73 39.52 1dk3 h TYR 39 CO -0.26 0.70 0.19 -0.09 -0.00 0.00 0.00 178.16 178.70 1dk3 h ARG 40 N 0.00 0.98 0.11 4.88 1.12 -0.80 0.42 114.38 121.09 1dk3 h ARG 40 Ca -0.11 -0.21 -0.15 0.00 -1.11 0.00 0.00 59.98 58.39 1dk3 h ARG 40 Cb 1.63 -0.14 0.02 0.00 -0.01 0.00 0.00 29.97 31.47 1dk3 h ARG 40 CO 0.07 0.87 -0.67 0.87 -3.11 0.00 0.00 179.97 178.00 1dk3 h LYS 41 N 0.90 0.23 -0.67 0.20 1.57 -0.95 -2.75 116.57 115.09 1dk3 h LYS 41 Ca 0.20 -0.39 -0.03 0.00 -1.87 0.00 0.00 60.65 58.56 1dk3 h LYS 41 Cb 0.30 0.15 -0.03 0.00 0.08 0.00 0.00 32.23 32.72 1dk3 h LYS 41 CO -0.01 1.19 0.29 0.00 -0.57 0.00 0.00 179.45 180.35 1dk3 h ALA 42 N 0.05 0.87 -0.00 3.86 0.00 -1.46 -2.02 119.26 120.56 1dk3 h ALA 42 Ca -0.12 -0.16 -0.08 0.00 0.00 0.00 0.00 54.91 54.55 1dk3 h ALA 42 Cb 1.51 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 19.02 1dk3 h ALA 42 CO 0.11 0.47 -0.36 0.00 0.00 0.00 0.00 179.25 179.47 1dk3 h ALA 43 N 1.13 1.41 0.35 0.00 0.00 -0.26 -1.83 119.26 120.06 1dk3 h ALA 43 Ca 0.23 -0.33 -0.02 0.00 0.00 0.00 0.00 54.91 54.79 1dk3 h ALA 43 Cb 0.17 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1dk3 h ALA 43 CO -0.02 0.45 -0.17 1.03 0.00 0.00 0.00 179.25 180.54 1dk3 h SER 44 N 0.00 -0.39 -0.44 0.00 0.87 -1.06 0.40 113.55 112.93 1dk3 h SER 44 Ca -0.00 -0.15 -0.02 0.00 -1.23 0.00 0.00 61.79 60.39 1dk3 h SER 44 Cb 0.63 0.10 -0.02 0.00 -0.44 0.00 0.00 62.40 62.68 1dk3 h SER 44 CO 0.05 -0.04 0.21 1.62 -0.53 0.00 0.00 176.83 178.13 1dk3 h VAL 45 N -0.79 1.19 0.06 2.23 3.04 -1.39 -0.68 116.25 119.90 1dk3 h VAL 45 Ca -0.05 -0.53 -0.00 0.00 -1.01 0.00 0.00 66.70 65.10 1dk3 h VAL 45 Cb 0.52 0.73 0.00 0.00 -2.01 0.00 0.00 31.29 30.52 1dk3 h VAL 45 CO 0.08 0.20 -0.03 0.40 -1.01 0.00 0.00 177.57 177.21 1dk3 h ILE 46 N 0.57 1.17 0.00 3.17 2.04 -1.36 0.66 117.51 123.77 1dk3 h ILE 46 Ca 0.15 -0.83 -0.00 0.00 1.00 0.00 0.00 64.86 65.18 1dk3 h ILE 46 Cb 0.13 1.71 -0.00 0.00 -0.74 0.00 0.00 36.82 37.92 1dk3 h ILE 46 CO -0.02 0.21 -0.00 0.00 0.00 0.00 0.00 178.15 178.34 1dk3 h ALA 47 N 0.45 1.14 -0.08 1.87 0.00 -0.13 -1.48 119.26 121.02 1dk3 h ALA 47 Ca -0.01 -0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 1dk3 h ALA 47 Cb 0.40 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 1dk3 h ALA 47 CO 0.01 0.00 -0.30 1.17 0.00 0.00 0.00 179.25 180.14 1dk3 n LYS 48 N -3.29 1.65 -3.41 0.00 4.81 -0.27 -5.03 118.16 112.62 1dk3 n LYS 48 Ca -0.03 -3.13 -0.37 0.00 -0.87 0.00 0.00 58.31 53.91 1dk3 n LYS 48 Cb 0.08 -1.65 -0.06 0.00 0.02 0.00 0.00 35.03 33.42 1dk3 n LYS 48 CO 0.00 0.00 0.00 -0.47 1.17 0.00 0.00 177.40 178.10 1dk3 s TYR 49 N -3.16 3.70 -2.13 5.64 5.04 0.20 -4.94 117.35 121.70 1dk3 s TYR 49 Ca 0.38 1.06 0.17 0.00 -2.44 0.00 0.00 57.07 56.25 1dk3 s TYR 49 Cb 0.36 -2.35 0.77 0.00 0.35 0.00 0.00 41.96 41.09 1dk3 s TYR 49 CO -0.03 0.56 1.53 -0.35 -1.34 0.00 0.00 175.55 175.92 1dk3 n PRO 50 N 1.40 1.43 -4.12 4.97 -0.04 -1.26 -4.90 135.00 132.47 1dk3 n PRO 50 Ca -0.10 -0.64 -0.15 0.00 -0.04 0.00 0.00 63.50 62.56 1dk3 n PRO 50 Cb 0.52 -1.31 -0.05 0.00 -0.04 0.00 0.00 33.50 32.62 1dk3 n PRO 50 CO 0.00 0.00 0.00 -1.01 -0.04 0.00 0.00 175.50 174.45 1dk3 s HIS 51 N -1.85 1.18 -0.03 0.54 3.76 -1.26 -5.16 115.29 112.46 1dk3 s HIS 51 Ca 0.27 -1.35 -0.02 0.00 -0.15 0.00 0.00 55.06 53.81 1dk3 s HIS 51 Cb 0.14 -0.19 -0.04 0.00 1.11 0.00 0.00 32.58 33.60 1dk3 s HIS 51 CO 0.21 -1.09 0.08 0.15 -0.85 0.00 0.00 174.74 173.24 1dk3 s LYS 52 N -3.13 3.10 -0.29 1.40 1.02 -1.26 -4.83 119.74 115.76 1dk3 s LYS 52 Ca 0.32 -0.42 -0.29 0.00 0.02 0.00 0.00 55.97 55.60 1dk3 s LYS 52 Cb 0.00 -2.89 0.01 0.00 -0.52 0.00 0.00 37.83 34.43 1dk3 s LYS 52 CO 0.21 0.68 1.17 0.42 -0.92 0.00 0.00 175.35 176.91 1dk3 s ILE 53 N -1.12 4.37 -0.02 2.17 1.01 -1.26 -4.94 121.20 121.41 1dk3 s ILE 53 Ca 0.20 1.58 -0.10 0.00 0.00 0.00 0.00 60.65 62.33 1dk3 s ILE 53 Cb -0.12 -4.27 -0.06 0.00 0.01 0.00 0.00 42.46 38.02 1dk3 s ILE 53 CO 0.11 -0.42 0.60 0.11 0.00 0.00 0.00 174.94 175.34 1dk3 h LYS 54 N 8.47 -0.36 -5.35 2.79 1.57 -1.97 -3.47 116.57 118.25 1dk3 h LYS 54 Ca -0.23 0.02 -0.66 0.00 -1.87 0.00 0.00 60.65 57.91 1dk3 h LYS 54 Cb 1.08 0.08 -0.11 0.00 0.08 0.00 0.00 32.23 33.36 1dk3 h LYS 54 CO 1.02 -0.24 -0.46 -1.12 -0.57 0.00 0.00 179.45 178.09 1dk3 s SER 55 N -3.95 4.26 0.49 0.86 0.01 -1.26 -4.75 113.70 109.36 1dk3 s SER 55 Ca -0.05 -1.58 0.17 0.00 1.31 0.00 0.00 55.95 55.80 1dk3 s SER 55 Cb 0.01 0.56 1.21 0.00 0.21 0.00 0.00 66.02 68.00 1dk3 s SER 55 CO 0.16 -0.94 2.08 1.23 0.41 0.00 0.00 173.24 176.18 1dk3 h GLY 56 N 1.18 0.00 1.04 3.44 0.00 -1.83 -2.10 103.07 104.79 1dk3 h GLY 56 Ca -0.42 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 46.88 1dk3 h GLY 56 CO 0.70 0.00 0.39 0.00 0.00 0.00 0.00 176.54 177.63 1dk3 h ALA 57 N 1.90 1.07 0.00 3.60 0.00 -1.95 -1.17 119.26 122.71 1dk3 h ALA 57 Ca -0.00 -0.17 -0.00 0.00 0.00 0.00 0.00 54.91 54.74 1dk3 h ALA 57 Cb 0.18 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 17.64 1dk3 h ALA 57 CO 0.01 0.64 -0.00 0.93 0.00 0.00 0.00 179.25 180.83 1dk3 h GLU 58 N 1.18 0.00 0.00 0.00 5.08 -1.77 -1.38 114.58 117.69 1dk3 h GLU 58 Ca 0.28 0.00 -0.27 0.00 -1.00 0.00 0.00 59.36 58.37 1dk3 h GLU 58 Cb 0.13 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.34 1dk3 h GLU 58 CO -0.03 0.00 -1.63 0.00 -1.00 0.00 0.00 179.01 176.34 1dk3 h ALA 59 N 2.00 0.74 0.01 3.43 0.00 -1.27 -3.35 119.26 120.81 1dk3 h ALA 59 Ca -0.00 -1.37 -0.23 0.00 0.00 0.00 0.00 54.91 53.30 1dk3 h ALA 59 Cb 0.09 0.43 0.00 0.00 0.00 0.00 0.00 17.79 18.32 1dk3 h ALA 59 CO 0.00 1.50 -0.97 -0.22 0.00 0.00 0.00 179.25 179.56 1dk3 h LYS 60 N 0.00 0.41 0.00 0.00 3.64 -0.71 -3.12 116.57 116.78 1dk3 h LYS 60 Ca -0.26 -0.45 -0.00 0.00 -1.27 0.00 0.00 60.65 58.66 1dk3 h LYS 60 Cb 1.96 0.13 -0.00 0.00 -0.41 0.00 0.00 32.23 33.91 1dk3 h LYS 60 CO 0.08 1.12 -0.02 1.57 -2.27 0.00 0.00 179.45 179.93 1dk3 h LYS 61 N 0.22 0.00 -7.06 1.90 2.10 -1.44 -3.43 116.57 108.86 1dk3 h LYS 61 Ca -0.09 0.00 -0.55 0.00 -2.00 0.00 0.00 60.65 58.01 1dk3 h LYS 61 Cb 1.61 0.00 0.14 0.00 -0.90 0.00 0.00 32.23 33.08 1dk3 h LYS 61 CO 0.17 0.02 0.59 -0.51 -2.00 0.00 0.00 179.45 177.72 1dk3 s LEU 62 N -7.97 3.81 -0.37 7.07 1.43 -1.18 -4.93 118.68 116.54 1dk3 s LEU 62 Ca -0.05 2.73 -0.29 0.00 -1.03 0.00 0.00 54.13 55.49 1dk3 s LEU 62 Cb 0.15 -4.33 0.02 0.00 0.03 0.00 0.00 46.19 42.07 1dk3 s LEU 62 CO 0.58 -1.62 1.12 -2.16 0.23 0.00 0.00 176.35 174.50 1dk3 s PRO 63 N -2.98 3.94 0.00 1.29 0.04 -1.26 -3.26 135.00 132.77 1dk3 s PRO 63 Ca 0.73 0.94 0.00 0.00 0.04 0.00 0.00 61.00 62.71 1dk3 s PRO 63 Cb -0.40 -3.80 0.00 0.00 0.04 0.00 0.00 34.50 30.34 1dk3 s PRO 63 CO 0.46 -1.07 0.00 0.41 0.04 0.00 0.00 177.00 176.84 1dk3 n GLY 64 N 4.22 1.15 3.79 0.56 0.00 -1.26 -4.89 105.19 108.76 1dk3 n GLY 64 Ca 0.12 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.76 1dk3 n GLY 64 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1dk3 s VAL 65 N -1.42 4.86 0.00 1.61 1.01 -1.20 -4.52 120.40 120.74 1dk3 s VAL 65 Ca 0.00 1.17 0.00 0.00 0.00 0.00 0.00 61.98 63.15 1dk3 s VAL 65 Cb 0.00 -3.88 0.00 0.00 0.00 0.00 0.00 36.38 32.50 1dk3 s VAL 65 CO 0.00 0.49 0.00 0.61 0.00 0.00 0.00 175.10 176.20 1dk3 n GLY 66 N 2.09 2.50 0.09 4.51 0.00 -1.26 -4.84 105.19 108.29 1dk3 n GLY 66 Ca -0.09 -1.79 -0.09 0.00 0.00 0.00 0.00 46.02 44.05 1dk3 n GLY 66 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1dk3 n THR 67 N 0.00 1.33 0.18 2.61 -2.24 -1.26 -3.52 114.28 111.38 1dk3 n THR 67 Ca 0.00 -0.83 -0.07 0.00 -2.27 0.00 0.00 64.05 60.88 1dk3 n THR 67 Cb 0.00 -0.48 -0.03 0.00 -2.10 0.00 0.00 70.33 67.71 1dk3 n THR 67 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 1dk3 h LYS 68 N 0.00 -0.45 -0.59 -0.78 3.64 -1.99 0.27 116.57 116.67 1dk3 h LYS 68 Ca -0.49 0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 58.90 1dk3 h LYS 68 Cb 2.15 0.10 -0.03 0.00 -0.41 0.00 0.00 32.23 34.05 1dk3 h LYS 68 CO 0.03 -0.30 0.31 0.82 -2.27 0.00 0.00 179.45 178.04 1dk3 h ILE 69 N -0.63 1.20 -0.43 2.00 1.08 -1.90 -2.13 117.51 116.69 1dk3 h ILE 69 Ca -0.05 -0.51 0.01 0.00 -0.39 0.00 0.00 64.86 63.92 1dk3 h ILE 69 Cb 0.36 0.46 -0.02 0.00 -3.07 0.00 0.00 36.82 34.54 1dk3 h ILE 69 CO 0.08 0.22 0.29 0.00 -0.69 0.00 0.00 178.15 178.04 1dk3 h ALA 70 N 1.14 1.72 -0.68 1.87 0.00 -1.63 -1.84 119.26 119.84 1dk3 h ALA 70 Ca 0.21 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 1dk3 h ALA 70 Cb 0.06 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.65 1dk3 h ALA 70 CO -0.03 0.25 0.40 0.93 0.00 0.00 0.00 179.25 180.81 1dk3 h GLU 71 N 0.56 0.92 -0.09 0.00 4.39 -0.24 -1.56 114.58 118.56 1dk3 h GLU 71 Ca 0.16 -0.09 -0.03 0.00 0.34 0.00 0.00 59.36 59.74 1dk3 h GLU 71 Cb -0.03 -0.19 -0.01 0.00 -0.10 0.00 0.00 28.75 28.42 1dk3 h GLU 71 CO -0.04 0.66 -0.09 0.87 -1.16 0.00 0.00 179.01 179.26 1dk3 h LYS 72 N 0.92 0.14 -0.41 2.33 1.57 -1.19 -2.34 116.57 117.59 1dk3 h LYS 72 Ca 0.24 -0.02 -0.03 0.00 -1.87 0.00 0.00 60.65 58.96 1dk3 h LYS 72 Cb -0.02 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.25 1dk3 h LYS 72 CO -0.04 0.24 0.12 0.82 -0.57 0.00 0.00 179.45 180.02 1dk3 h ILE 73 N 0.14 1.22 -0.95 1.86 1.08 -1.04 -2.64 117.51 117.18 1dk3 h ILE 73 Ca 0.03 -0.73 0.10 0.00 -0.39 0.00 0.00 64.86 63.87 1dk3 h ILE 73 Cb 0.25 0.92 -0.08 0.00 -3.07 0.00 0.00 36.82 34.85 1dk3 h ILE 73 CO 0.01 0.26 0.59 -0.78 -0.69 0.00 0.00 178.15 177.54 1dk3 h ASP 74 N 0.52 0.88 0.17 1.72 1.82 -1.08 0.21 116.42 120.66 1dk3 h ASP 74 Ca 0.13 0.04 -0.03 0.00 -0.39 0.00 0.00 57.03 56.78 1dk3 h ASP 74 Cb 0.27 -0.14 -0.00 0.00 0.68 0.00 0.00 39.33 40.14 1dk3 h ASP 74 CO -0.00 0.50 -0.16 -0.33 -1.61 0.00 0.00 179.24 177.64 1dk3 h GLU 75 N 0.98 0.00 0.11 0.28 5.08 -1.36 0.45 114.58 120.11 1dk3 h GLU 75 Ca 0.45 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.80 1dk3 h GLU 75 Cb 0.37 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.62 1dk3 h GLU 75 CO -0.24 0.16 -0.05 0.74 -1.00 0.00 0.00 179.01 178.62 1dk3 h PHE 76 N 0.00 -0.13 0.00 4.33 -1.00 -0.33 -3.11 116.94 116.69 1dk3 h PHE 76 Ca -0.00 -0.00 -0.08 0.00 2.81 0.00 0.00 57.97 60.70 1dk3 h PHE 76 Cb 0.28 0.04 -0.01 0.00 3.61 0.00 0.00 35.95 39.88 1dk3 h PHE 76 CO 0.00 0.31 -0.37 -0.07 -1.61 0.00 0.00 178.31 176.57 1dk3 h LEU 77 N -0.65 0.00 0.00 1.54 -0.00 -1.08 -2.94 115.31 112.19 1dk3 h LEU 77 Ca -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.87 1dk3 h LEU 77 Cb 0.51 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.17 1dk3 h LEU 77 CO 0.02 0.37 0.00 0.00 -0.00 0.00 0.00 178.44 178.84 1dk3 n ALA 78 N -2.28 -0.02 -0.10 1.53 0.00 0.16 -4.73 120.51 115.06 1dk3 n ALA 78 Ca 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.25 1dk3 n ALA 78 Cb 0.52 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.91 1dk3 n ALA 78 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 1dk3 n THR 79 N -0.58 1.39 0.00 0.00 -1.04 -1.19 -5.05 114.28 107.82 1dk3 n THR 79 Ca 0.00 -0.13 0.00 0.00 -2.04 0.00 0.00 64.05 61.88 1dk3 n THR 79 Cb 0.00 -2.01 0.00 0.00 -1.82 0.00 0.00 70.33 66.50 1dk3 n THR 79 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1dk3 n GLY 80 N 1.57 3.46 3.80 3.41 0.00 -1.11 -5.04 105.19 111.29 1dk3 n GLY 80 Ca -0.33 -1.01 -0.35 0.00 0.00 0.00 0.00 46.02 44.34 1dk3 n GLY 80 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1dk3 s LYS 81 N 0.00 4.28 -0.46 1.61 2.20 -1.26 -4.87 119.74 121.25 1dk3 s LYS 81 Ca 0.00 1.24 0.03 0.00 -0.36 0.00 0.00 55.97 56.87 1dk3 s LYS 81 Cb 0.00 -2.38 0.13 0.00 -1.51 0.00 0.00 37.83 34.07 1dk3 s LYS 81 CO 0.00 0.01 0.23 -0.51 -0.36 0.00 0.00 175.35 174.72 1dk3 s LEU 82 N -2.84 3.20 0.00 5.43 1.43 -1.26 -5.02 118.68 119.62 1dk3 s LEU 82 Ca 0.59 -2.69 -0.22 0.00 -1.03 0.00 0.00 54.13 50.78 1dk3 s LEU 82 Cb -0.14 -1.22 0.34 0.00 0.03 0.00 0.00 46.19 45.20 1dk3 s LEU 82 CO 0.18 -0.26 0.90 0.54 0.23 0.00 0.00 176.35 177.93 1dk3 n ARG 83 N 3.48 -4.17 -1.20 1.70 1.74 -1.26 -4.89 116.66 112.06 1dk3 n ARG 83 Ca 0.07 -1.48 -0.27 0.00 -0.77 0.00 0.00 57.85 55.40 1dk3 n ARG 83 Cb 0.34 -1.71 0.12 0.00 -1.02 0.00 0.00 32.46 30.19 1dk3 n ARG 83 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1dk3 n LYS 84 N -5.30 2.35 -2.43 5.56 5.02 -1.26 -4.93 118.16 117.18 1dk3 n LYS 84 Ca 0.14 -2.91 -0.43 0.00 -2.02 0.00 0.00 58.31 53.08 1dk3 n LYS 84 Cb 0.56 -2.14 -0.02 0.00 -0.02 0.00 0.00 35.03 33.41 1dk3 n LYS 84 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1dk3 s LEU 85 N -3.29 3.56 -0.51 -0.35 1.02 -1.26 -4.87 118.68 112.97 1dk3 s LEU 85 Ca 0.56 0.60 0.01 0.00 0.02 0.00 0.00 54.13 55.33 1dk3 s LEU 85 Cb 0.46 -3.44 0.53 0.00 0.02 0.00 0.00 46.19 43.76 1dk3 s LEU 85 CO 0.05 -1.45 1.94 -0.62 0.02 0.00 0.00 176.35 176.29 1dk3 n GLU 86 N 8.15 2.35 0.00 1.70 4.71 -1.26 -5.24 120.64 131.05 1dk3 n GLU 86 Ca 0.14 -2.92 0.00 0.00 -0.01 0.00 0.00 57.16 54.37 1dk3 n GLU 86 Cb 0.49 -2.15 0.00 0.00 -1.01 0.00 0.00 31.44 28.77 1dk3 n GLU 86 CO 0.00 0.00 0.00 1.17 0.09 0.00 0.00 177.13 178.39