#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dkd s GLN 2 N 0.00 1.55 -0.07 1.96 -0.21 0.61 -4.92 119.66 118.58 3dkd s GLN 2 Ca 0.00 -1.64 0.03 0.00 0.02 0.00 0.00 55.36 53.78 3dkd s GLN 2 Cb 0.00 -1.68 -0.02 0.00 1.00 0.00 0.00 33.01 32.30 3dkd s GLN 2 CO 0.00 0.33 -0.16 1.03 -2.12 0.00 0.00 175.29 174.38 3dkd s ARG 3 N -3.18 2.70 0.13 2.91 0.52 -1.26 -1.47 118.95 119.31 3dkd s ARG 3 Ca 0.25 -0.73 0.07 0.00 -0.52 0.00 0.00 55.73 54.80 3dkd s ARG 3 Cb -0.06 -2.40 -0.04 0.00 0.52 0.00 0.00 34.95 32.98 3dkd s ARG 3 CO 0.12 0.50 -0.16 -0.08 0.02 0.00 0.00 175.30 175.69 3dkd s THR 4 N -0.40 1.51 -0.23 0.02 -1.32 -0.08 -4.80 115.64 110.34 3dkd s THR 4 Ca 0.04 -1.72 -0.09 0.00 -1.21 0.00 0.00 61.69 58.71 3dkd s THR 4 Cb -0.12 -1.59 -0.04 0.00 -1.51 0.00 0.00 72.50 69.23 3dkd s THR 4 CO 0.02 -0.32 0.12 -0.22 -2.21 0.00 0.00 174.62 172.01 3dkd s LEU 5 N -2.39 3.93 -0.05 9.08 1.98 -1.26 -0.81 118.68 129.16 3dkd s LEU 5 Ca 0.10 0.05 0.04 0.00 -2.89 0.00 0.00 54.13 51.43 3dkd s LEU 5 Cb -0.06 -2.04 -0.02 0.00 0.66 0.00 0.00 46.19 44.73 3dkd s LEU 5 CO 0.04 0.08 -0.17 -0.69 -1.89 0.00 0.00 176.35 173.71 3dkd s VAL 6 N 0.98 2.78 -0.12 1.68 1.01 0.92 -1.66 120.40 125.98 3dkd s VAL 6 Ca 0.06 -0.83 0.00 0.00 0.00 0.00 0.00 61.98 61.22 3dkd s VAL 6 Cb -0.14 -2.07 -0.01 0.00 0.00 0.00 0.00 36.38 34.16 3dkd s VAL 6 CO 0.03 0.58 -0.14 -0.76 0.00 0.00 0.00 175.10 174.82 3dkd s LEU 7 N -0.60 2.66 -0.33 3.92 1.43 -0.61 -0.24 118.68 124.91 3dkd s LEU 7 Ca 0.09 -0.34 -0.20 0.00 -1.03 0.00 0.00 54.13 52.64 3dkd s LEU 7 Cb -0.11 -1.59 -0.00 0.00 0.03 0.00 0.00 46.19 44.52 3dkd s LEU 7 CO 0.01 0.17 0.63 -0.63 0.23 0.00 0.00 176.35 176.76 3dkd s ILE 8 N 0.31 4.91 0.63 -0.59 -1.09 -0.01 -1.20 121.20 124.18 3dkd s ILE 8 Ca -0.11 0.72 -0.08 0.00 -2.23 0.00 0.00 60.65 58.95 3dkd s ILE 8 Cb -0.16 -4.04 0.01 0.00 -1.58 0.00 0.00 42.46 36.70 3dkd s ILE 8 CO 0.06 -0.23 0.97 -0.54 -1.23 0.00 0.00 174.94 173.97 3dkd s LYS 9 N 2.66 2.86 0.50 2.79 1.02 -0.38 -2.30 119.74 126.89 3dkd s LYS 9 Ca 0.25 0.13 0.18 0.00 0.02 0.00 0.00 55.97 56.55 3dkd s LYS 9 Cb -0.15 -2.19 1.24 0.00 -0.52 0.00 0.00 37.83 36.22 3dkd s LYS 9 CO 0.13 -0.83 2.05 -1.35 -0.92 0.00 0.00 175.35 174.43 3dkd h PRO 10 N -0.35 0.12 0.00 -1.68 0.11 -1.84 -1.57 132.00 126.79 3dkd h PRO 10 Ca -0.45 -0.01 -0.04 0.00 0.11 0.00 0.00 66.00 65.61 3dkd h PRO 10 Cb 1.26 -0.03 -0.01 0.00 0.11 0.00 0.00 31.00 32.33 3dkd h PRO 10 CO 0.62 0.08 -0.20 0.38 -0.21 0.00 0.00 178.00 178.67 3dkd h ASP 11 N 0.12 0.00 -0.56 -2.05 2.03 -1.91 -1.85 116.42 112.20 3dkd h ASP 11 Ca 0.17 0.00 -0.09 0.00 -0.73 0.00 0.00 57.03 56.37 3dkd h ASP 11 Cb 0.50 0.00 -0.02 0.00 -0.83 0.00 0.00 39.33 38.98 3dkd h ASP 11 CO -0.02 0.20 -0.01 0.00 -1.03 0.00 0.00 179.24 178.38 3dkd h ALA 12 N 1.80 0.76 -0.25 4.15 0.00 -1.55 -0.64 119.26 123.53 3dkd h ALA 12 Ca -0.00 -0.30 -0.03 0.00 0.00 0.00 0.00 54.91 54.57 3dkd h ALA 12 Cb 0.39 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 3dkd h ALA 12 CO 0.03 0.59 0.03 0.74 0.00 0.00 0.00 179.25 180.64 3dkd h PHE 13 N 0.88 0.45 -0.99 0.00 -1.00 -1.53 0.18 116.94 114.93 3dkd h PHE 13 Ca 0.16 -0.07 0.06 0.00 2.81 0.00 0.00 57.97 60.94 3dkd h PHE 13 Cb 0.55 -0.12 -0.07 0.00 3.61 0.00 0.00 35.95 39.92 3dkd h PHE 13 CO 0.04 0.55 0.63 1.49 -1.61 0.00 0.00 178.31 179.41 3dkd h GLU 14 N 0.23 1.12 -0.46 1.51 4.57 -1.17 -2.64 114.58 117.74 3dkd h GLU 14 Ca 0.08 -0.07 0.00 0.00 -1.18 0.00 0.00 59.36 58.19 3dkd h GLU 14 Cb 0.34 -0.25 0.00 0.00 -0.16 0.00 0.00 28.75 28.68 3dkd h GLU 14 CO 0.01 0.74 0.00 0.54 -1.18 0.00 0.00 179.01 179.12 3dkd n ARG 15 N -4.52 2.42 -3.71 1.92 1.74 -0.26 -4.97 116.66 109.28 3dkd n ARG 15 Ca 0.15 -2.17 -0.22 0.00 -0.77 0.00 0.00 57.85 54.84 3dkd n ARG 15 Cb 0.18 -1.50 0.03 0.00 -1.02 0.00 0.00 32.46 30.15 3dkd n ARG 15 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 3dkd n SER 16 N 1.33 -1.26 -0.28 0.55 7.64 -0.45 -4.92 113.62 116.23 3dkd n SER 16 Ca 0.20 -0.82 0.03 0.00 1.01 0.00 0.00 58.87 59.29 3dkd n SER 16 Cb 0.55 -4.03 0.07 0.00 -1.01 0.00 0.00 64.21 59.80 3dkd n SER 16 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 3dkd n LEU 17 N -4.29 2.44 0.18 -3.43 4.77 0.50 -4.77 117.00 112.40 3dkd n LEU 17 Ca -0.29 -2.08 -0.14 0.00 -0.03 0.00 0.00 56.01 53.47 3dkd n LEU 17 Cb 0.67 -0.13 -0.07 0.00 -2.33 0.00 0.00 43.42 41.56 3dkd n LEU 17 CO 0.69 0.60 0.73 0.58 -1.33 0.00 0.00 177.39 178.66 3dkd h VAL 18 N 0.84 0.57 -0.63 4.08 2.07 -1.92 -1.04 116.25 120.23 3dkd h VAL 18 Ca 0.00 0.00 -0.08 0.00 0.82 0.00 0.00 66.70 67.44 3dkd h VAL 18 Cb 0.64 0.57 -0.02 0.00 -1.52 0.00 0.00 31.29 30.96 3dkd h VAL 18 CO 0.01 0.00 0.06 0.00 0.02 0.00 0.00 177.57 177.66 3dkd h ALA 19 N 0.20 0.92 -0.47 1.67 0.00 -1.94 -1.62 119.26 118.02 3dkd h ALA 19 Ca -0.02 -0.28 0.08 0.00 0.00 0.00 0.00 54.91 54.69 3dkd h ALA 19 Cb 0.42 -0.24 -0.07 0.00 0.00 0.00 0.00 17.79 17.90 3dkd h ALA 19 CO 0.00 0.66 0.05 1.49 0.00 0.00 0.00 179.25 181.45 3dkd h GLU 20 N 0.98 0.16 0.08 0.00 4.57 -1.82 0.51 114.58 119.06 3dkd h GLU 20 Ca 0.19 -0.01 -0.00 0.00 -1.18 0.00 0.00 59.36 58.35 3dkd h GLU 20 Cb 0.48 -0.04 0.00 0.00 -0.16 0.00 0.00 28.75 29.03 3dkd h GLU 20 CO 0.02 0.11 -0.04 0.82 -1.18 0.00 0.00 179.01 178.74 3dkd h ILE 21 N 0.17 1.14 -0.55 2.32 2.04 -0.99 -2.63 117.51 119.00 3dkd h ILE 21 Ca 0.24 -0.89 0.02 0.00 1.00 0.00 0.00 64.86 65.22 3dkd h ILE 21 Cb 0.33 1.71 -0.03 0.00 -0.74 0.00 0.00 36.82 38.09 3dkd h ILE 21 CO -0.35 0.22 0.37 0.24 0.00 0.00 0.00 178.15 178.63 3dkd h MET 22 N -0.53 0.69 -0.72 2.37 2.86 -1.20 -2.47 114.93 115.93 3dkd h MET 22 Ca -0.01 -0.04 -0.01 0.00 -2.06 0.00 0.00 59.70 57.58 3dkd h MET 22 Cb 0.44 -0.15 -0.03 0.00 0.06 0.00 0.00 31.60 31.91 3dkd h MET 22 CO 0.02 0.45 0.42 0.78 1.06 0.00 0.00 176.91 179.65 3dkd h GLY 23 N 0.71 1.05 1.08 8.32 0.00 0.09 -0.21 103.07 114.10 3dkd h GLY 23 Ca 0.21 -0.44 -0.03 0.00 0.00 0.00 0.00 47.33 47.07 3dkd h GLY 23 CO -0.05 0.43 0.41 3.21 0.00 0.00 0.00 176.54 180.54 3dkd h ARG 24 N 0.98 1.18 -0.12 4.80 3.08 -1.06 -0.10 114.38 123.14 3dkd h ARG 24 Ca 0.26 -0.16 -0.09 0.00 0.07 0.00 0.00 59.98 60.05 3dkd h ARG 24 Cb -0.02 -0.22 0.00 0.00 0.08 0.00 0.00 29.97 29.82 3dkd h ARG 24 CO -0.05 0.90 -0.28 0.82 -1.07 0.00 0.00 179.97 180.29 3dkd h ILE 25 N 1.18 1.38 -0.78 2.04 2.04 -1.39 -3.00 117.51 118.98 3dkd h ILE 25 Ca 0.29 -1.57 0.03 0.00 1.00 0.00 0.00 64.86 64.61 3dkd h ILE 25 Cb 0.10 2.08 -0.04 0.00 -0.74 0.00 0.00 36.82 38.21 3dkd h ILE 25 CO -0.04 0.46 0.52 -0.08 0.00 0.00 0.00 178.15 179.01 3dkd h GLU 26 N -0.01 0.94 0.00 2.37 4.81 -0.77 -1.45 114.58 120.47 3dkd h GLU 26 Ca -0.00 -0.06 -0.03 0.00 -0.13 0.00 0.00 59.36 59.15 3dkd h GLU 26 Cb 0.88 -0.21 -0.00 0.00 0.63 0.00 0.00 28.75 30.04 3dkd h GLU 26 CO 0.06 0.62 -0.13 0.87 -0.73 0.00 0.00 179.01 179.71 3dkd h LYS 27 N 0.97 0.00 -0.01 1.92 1.57 -1.02 -1.34 116.57 118.67 3dkd h LYS 27 Ca 0.31 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.09 3dkd h LYS 27 Cb 0.03 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.34 3dkd h LYS 27 CO -0.09 0.13 0.00 1.17 -0.57 0.00 0.00 179.45 180.09 3dkd n LYS 28 N -3.26 1.10 -1.63 3.15 3.00 -0.55 -4.91 118.16 115.07 3dkd n LYS 28 Ca 0.01 -0.15 -0.03 0.00 -0.00 0.00 0.00 58.31 58.14 3dkd n LYS 28 Cb 0.39 -1.44 -0.01 0.00 0.00 0.00 0.00 35.03 33.97 3dkd n LYS 28 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.40 175.69 3dkd n ASN 29 N -0.76 -2.37 -4.81 3.14 4.05 -0.50 -5.04 115.26 108.96 3dkd n ASN 29 Ca 0.21 0.03 -0.37 0.00 0.45 0.00 0.00 54.58 54.89 3dkd n ASN 29 Cb 0.14 -1.06 -0.06 0.00 1.23 0.00 0.00 39.78 40.02 3dkd n ASN 29 CO 0.00 0.00 0.00 -0.36 -3.05 0.00 0.00 177.26 173.85 3dkd s PHE 30 N -2.12 3.73 -0.15 1.20 0.40 -1.20 -4.97 117.98 114.87 3dkd s PHE 30 Ca 0.00 1.42 -0.05 0.00 -0.60 0.00 0.00 56.93 57.70 3dkd s PHE 30 Cb 0.00 -2.63 -0.03 0.00 0.51 0.00 0.00 43.02 40.87 3dkd s PHE 30 CO 0.00 0.41 0.01 0.15 0.70 0.00 0.00 175.22 176.50 3dkd s LYS 31 N -1.67 3.67 0.09 0.44 -0.14 -0.87 -4.58 119.74 116.69 3dkd s LYS 31 Ca 0.39 -0.43 -0.31 0.00 -1.36 0.00 0.00 55.97 54.27 3dkd s LYS 31 Cb -0.18 -3.01 -0.07 0.00 -1.68 0.00 0.00 37.83 32.88 3dkd s LYS 31 CO 0.22 0.34 1.34 0.42 -0.76 0.00 0.00 175.35 176.91 3dkd s ILE 32 N 0.13 3.53 -0.02 2.17 1.01 -1.26 -0.24 121.20 126.51 3dkd s ILE 32 Ca 0.02 1.08 0.07 0.00 0.00 0.00 0.00 60.65 61.82 3dkd s ILE 32 Cb -0.13 -3.70 -0.10 0.00 0.01 0.00 0.00 42.46 38.55 3dkd s ILE 32 CO 0.02 0.08 0.12 1.33 0.00 0.00 0.00 174.94 176.49 3dkd n VAL 33 N 4.00 0.09 -3.70 2.92 0.24 -0.34 -4.92 118.33 116.63 3dkd n VAL 33 Ca 0.11 -0.18 -0.13 0.00 -2.04 0.00 0.00 64.34 62.10 3dkd n VAL 33 Cb 0.43 0.09 -0.07 0.00 -1.47 0.00 0.00 33.84 32.82 3dkd n VAL 33 CO 0.00 0.00 0.00 -0.44 -2.14 0.00 0.00 176.83 174.25 3dkd s SER 34 N -3.00 -0.26 -0.27 -1.34 0.01 -1.21 -4.99 113.70 102.64 3dkd s SER 34 Ca -0.03 0.07 -0.24 0.00 1.31 0.00 0.00 55.95 57.06 3dkd s SER 34 Cb 0.04 0.38 0.08 0.00 0.21 0.00 0.00 66.02 66.73 3dkd s SER 34 CO 0.28 -0.57 0.78 -0.32 0.41 0.00 0.00 173.24 173.82 3dkd s MET 35 N -1.94 0.76 -0.02 12.44 0.00 -1.26 -1.15 119.30 128.14 3dkd s MET 35 Ca -0.09 0.93 0.01 0.00 0.00 0.00 0.00 55.69 56.54 3dkd s MET 35 Cb -0.02 0.36 0.01 0.00 0.00 0.00 0.00 34.83 35.18 3dkd s MET 35 CO 0.01 -0.09 -0.03 0.15 0.00 0.00 0.00 175.02 175.06 3dkd s LYS 36 N 0.43 0.40 -0.13 4.11 1.02 -0.06 -5.00 119.74 120.51 3dkd s LYS 36 Ca -0.00 -0.08 -0.13 0.00 0.02 0.00 0.00 55.97 55.78 3dkd s LYS 36 Cb -0.05 -0.44 -0.05 0.00 -0.52 0.00 0.00 37.83 36.77 3dkd s LYS 36 CO -0.02 0.01 0.27 0.12 -0.92 0.00 0.00 175.35 174.82 3dkd s PHE 37 N 0.34 3.53 -0.28 3.18 5.36 -1.26 -1.07 117.98 127.77 3dkd s PHE 37 Ca -0.03 0.63 0.03 0.00 -0.96 0.00 0.00 56.93 56.60 3dkd s PHE 37 Cb -0.07 -2.25 0.07 0.00 -0.34 0.00 0.00 43.02 40.43 3dkd s PHE 37 CO -0.01 0.40 -0.05 -1.58 -1.46 0.00 0.00 175.22 172.52 3dkd s TRP 38 N -0.06 3.19 0.23 10.12 0.52 0.13 -4.99 118.94 128.07 3dkd s TRP 38 Ca 0.17 -2.38 -0.06 0.00 0.02 0.00 0.00 56.10 53.85 3dkd s TRP 38 Cb -0.13 -2.11 0.39 0.00 -1.15 0.00 0.00 33.47 30.46 3dkd s TRP 38 CO 0.05 -0.88 1.74 0.66 0.02 0.00 0.00 176.95 178.54 3dkd h SER 39 N 7.77 0.28 -2.86 2.95 4.64 -1.92 -1.55 113.55 122.86 3dkd h SER 39 Ca -0.15 0.09 -0.24 0.00 -0.47 0.00 0.00 61.79 61.03 3dkd h SER 39 Cb 1.04 0.07 -0.33 0.00 -0.31 0.00 0.00 62.40 62.86 3dkd h SER 39 CO 0.47 0.13 -0.56 -0.75 -0.87 0.00 0.00 176.83 175.25 3dkd s LYS 40 N -6.05 0.13 0.30 4.77 2.20 -1.26 -3.12 119.74 116.71 3dkd s LYS 40 Ca -0.13 0.65 -0.29 0.00 -0.36 0.00 0.00 55.97 55.85 3dkd s LYS 40 Cb 0.19 -0.21 -0.10 0.00 -1.51 0.00 0.00 37.83 36.20 3dkd s LYS 40 CO 0.76 -0.33 1.34 0.00 -0.36 0.00 0.00 175.35 176.76 3dkd s ALA 41 N 2.39 3.53 0.34 3.13 0.00 -1.26 -4.97 121.76 124.93 3dkd s ALA 41 Ca 0.02 1.28 -0.29 0.00 0.00 0.00 0.00 51.96 52.97 3dkd s ALA 41 Cb -0.12 -3.50 -0.11 0.00 0.00 0.00 0.00 23.12 19.39 3dkd s ALA 41 CO -0.08 -0.67 1.40 -2.14 0.00 0.00 0.00 175.76 174.26 3dkd s PRO 42 N -1.33 4.24 0.31 0.00 0.02 -1.26 -4.80 135.00 132.18 3dkd s PRO 42 Ca 0.52 2.38 0.02 0.00 0.02 0.00 0.00 61.00 63.95 3dkd s PRO 42 Cb -0.40 -3.03 0.59 0.00 0.02 0.00 0.00 34.50 31.68 3dkd s PRO 42 CO 0.50 -0.36 1.89 -0.09 -0.33 0.00 0.00 177.00 178.60 3dkd h ARG 43 N 3.35 0.93 -0.92 5.54 9.65 -1.97 -2.44 114.38 128.52 3dkd h ARG 43 Ca -0.50 -0.06 -0.01 0.00 -1.10 0.00 0.00 59.98 58.32 3dkd h ARG 43 Cb 1.23 -0.21 -0.04 0.00 -1.39 0.00 0.00 29.97 29.56 3dkd h ARG 43 CO 0.66 0.62 0.54 -2.95 2.80 0.00 0.00 179.97 181.64 3dkd h ASN 44 N 0.96 1.12 -0.62 -3.80 -1.07 -1.99 -0.41 115.58 109.76 3dkd h ASN 44 Ca 0.43 -0.07 -0.04 0.00 0.07 0.00 0.00 56.30 56.68 3dkd h ASN 44 Cb 0.36 -0.28 -0.03 0.00 -2.07 0.00 0.00 38.32 36.30 3dkd h ASN 44 CO -0.19 0.86 0.22 -0.07 0.07 0.00 0.00 177.43 178.33 3dkd h LEU 45 N 1.27 0.88 -0.21 6.14 3.38 -1.83 -0.55 115.31 124.40 3dkd h LEU 45 Ca 0.33 -0.19 -0.00 0.00 0.09 0.00 0.00 57.88 58.10 3dkd h LEU 45 Cb -0.04 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.47 3dkd h LEU 45 CO -0.06 0.84 0.11 0.40 0.09 0.00 0.00 178.44 179.82 3dkd h ILE 46 N 0.88 1.11 -0.28 1.22 1.08 -1.24 0.22 117.51 120.50 3dkd h ILE 46 Ca 0.20 -0.31 -0.08 0.00 -0.39 0.00 0.00 64.86 64.28 3dkd h ILE 46 Cb 0.25 0.94 -0.02 0.00 -3.07 0.00 0.00 36.82 34.92 3dkd h ILE 46 CO -0.01 0.11 -0.15 -0.33 -0.69 0.00 0.00 178.15 177.08 3dkd h GLU 47 N 0.23 0.49 -0.21 2.37 5.08 -0.92 -1.18 114.58 120.44 3dkd h GLU 47 Ca 0.07 -0.15 -0.02 0.00 -1.00 0.00 0.00 59.36 58.26 3dkd h GLU 47 Cb 0.08 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 3dkd h GLU 47 CO -0.01 0.63 0.03 1.96 -1.00 0.00 0.00 179.01 180.63 3dkd h GLN 48 N 0.45 0.34 -0.72 2.33 4.20 -0.94 -1.69 115.11 119.08 3dkd h GLN 48 Ca 0.08 -0.09 0.07 0.00 0.06 0.00 0.00 58.65 58.77 3dkd h GLN 48 Cb 0.53 -0.04 -0.06 0.00 0.30 0.00 0.00 27.48 28.21 3dkd h GLN 48 CO 0.03 0.49 0.41 1.25 -0.67 0.00 0.00 178.83 180.34 3dkd h HIS 49 N 0.14 0.74 -0.69 2.96 2.76 -0.59 -2.74 115.15 117.73 3dkd h HIS 49 Ca 0.06 0.03 -0.36 0.00 -2.20 0.00 0.00 60.37 57.90 3dkd h HIS 49 Cb 0.31 -0.23 -0.22 0.00 1.55 0.00 0.00 27.41 28.83 3dkd h HIS 49 CO 0.02 0.35 0.30 0.66 -1.30 0.00 0.00 177.93 177.96 3dkd n TYR 50 N -4.76 2.14 0.12 5.26 0.53 -0.48 -4.74 117.16 115.23 3dkd n TYR 50 Ca 0.10 -1.76 0.12 0.00 -1.02 0.00 0.00 57.90 55.34 3dkd n TYR 50 Cb 0.20 -0.74 0.63 0.00 -1.03 0.00 0.00 39.34 38.39 3dkd n TYR 50 CO 0.00 0.00 0.00 1.57 -1.02 0.00 0.00 176.86 177.41 3dkd h LYS 51 N 1.02 0.08 0.00 -0.72 2.10 -0.98 0.13 116.57 118.20 3dkd h LYS 51 Ca 0.44 -0.00 0.00 0.00 -2.00 0.00 0.00 60.65 59.09 3dkd h LYS 51 Cb 2.28 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 33.59 3dkd h LYS 51 CO 0.78 0.05 0.00 1.05 -2.00 0.00 0.00 179.45 179.33 3dkd h GLU 52 N 0.08 0.00 -0.24 0.07 4.11 -1.86 -2.54 114.58 114.20 3dkd h GLU 52 Ca 0.12 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.55 3dkd h GLU 52 Cb 0.38 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.63 3dkd h GLU 52 CO -0.01 0.00 0.00 0.72 0.07 0.00 0.00 179.01 179.79 3dkd n HIS 53 N -2.71 0.30 0.30 2.06 8.25 0.44 -4.68 115.22 119.19 3dkd n HIS 53 Ca -0.00 -0.17 0.19 0.00 -0.26 0.00 0.00 57.72 57.48 3dkd n HIS 53 Cb 0.18 -0.00 1.01 0.00 1.12 0.00 0.00 29.99 32.31 3dkd n HIS 53 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 3dkd h SER 54 N 4.16 0.00 -0.26 0.41 4.64 -1.47 -0.22 113.55 120.81 3dkd h SER 54 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3dkd h SER 54 Cb 0.92 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.01 3dkd h SER 54 CO 0.00 0.00 0.00 -0.62 -0.87 0.00 0.00 176.83 175.34 3dkd n GLU 55 N -3.40 2.06 -2.46 4.77 -0.58 -1.26 -4.89 120.64 114.88 3dkd n GLU 55 Ca -0.02 -1.83 -0.33 0.00 -0.42 0.00 0.00 57.16 54.56 3dkd n GLU 55 Cb 0.17 -1.31 -0.03 0.00 -0.57 0.00 0.00 31.44 29.70 3dkd n GLU 55 CO 0.00 0.00 0.00 -0.65 -0.48 0.00 0.00 177.13 176.00 3dkd s GLN 56 N -1.06 3.87 0.57 3.49 -1.52 -0.10 -4.95 119.66 119.96 3dkd s GLN 56 Ca 0.24 1.12 0.27 0.00 -1.95 0.00 0.00 55.36 55.03 3dkd s GLN 56 Cb 0.14 -2.12 1.62 0.00 -0.22 0.00 0.00 33.01 32.42 3dkd s GLN 56 CO 0.19 -0.35 2.13 0.66 -0.25 0.00 0.00 175.29 177.67 3dkd h SER 57 N 1.18 0.00 -0.10 5.90 4.64 -1.94 -2.58 113.55 120.64 3dkd h SER 57 Ca -0.48 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.84 3dkd h SER 57 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 3dkd h SER 57 CO 0.60 0.00 0.00 0.00 -0.87 0.00 0.00 176.83 176.56 3dkd n TYR 58 N -3.97 0.11 0.04 4.77 0.18 -1.26 -4.61 117.16 112.42 3dkd n TYR 58 Ca 0.01 -0.05 -0.11 0.00 1.88 0.00 0.00 57.90 59.63 3dkd n TYR 58 Cb 0.27 0.00 -0.04 0.00 -0.38 0.00 0.00 39.34 39.18 3dkd n TYR 58 CO 0.00 0.00 0.00 0.35 -2.08 0.00 0.00 176.86 175.13 3dkd h PHE 59 N 4.12 -0.43 -0.39 -3.48 3.04 -1.68 0.85 116.94 118.97 3dkd h PHE 59 Ca 0.00 0.02 0.01 0.00 3.98 0.00 0.00 57.97 61.98 3dkd h PHE 59 Cb 0.88 0.20 -0.02 0.00 2.56 0.00 0.00 35.95 39.57 3dkd h PHE 59 CO 0.05 -0.24 0.25 -0.91 -2.02 0.00 0.00 178.31 175.44 3dkd h ASN 60 N -0.26 0.41 -0.50 0.41 2.35 -1.83 -0.14 115.58 116.02 3dkd h ASN 60 Ca 0.06 -0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 55.80 3dkd h ASN 60 Cb 0.35 -0.10 -0.02 0.00 0.05 0.00 0.00 38.32 38.60 3dkd h ASN 60 CO -0.18 0.30 0.30 0.44 -1.65 0.00 0.00 177.43 176.63 3dkd h ASP 61 N 0.50 0.61 -0.19 5.81 3.32 -1.81 0.62 116.42 125.29 3dkd h ASP 61 Ca 0.15 -0.06 0.05 0.00 0.02 0.00 0.00 57.03 57.18 3dkd h ASP 61 Cb -0.03 -0.15 -0.05 0.00 0.22 0.00 0.00 39.33 39.32 3dkd h ASP 61 CO -0.05 0.49 -0.12 0.25 -1.72 0.00 0.00 179.24 178.09 3dkd h LEU 62 N 0.67 -0.40 -0.32 1.55 5.85 -0.44 0.11 115.31 122.34 3dkd h LEU 62 Ca 0.18 0.09 -0.03 0.00 0.84 0.00 0.00 57.88 58.96 3dkd h LEU 62 Cb 0.00 0.21 -0.01 0.00 0.37 0.00 0.00 40.66 41.23 3dkd h LEU 62 CO -0.03 -0.16 0.08 0.00 -0.34 0.00 0.00 178.44 177.99 3dkd h ASP 64 N 0.35 -0.22 -0.75 0.00 3.32 -0.71 -2.03 116.42 116.38 3dkd h ASP 64 Ca 0.10 0.11 -0.00 0.00 0.02 0.00 0.00 57.03 57.25 3dkd h ASP 64 Cb 0.29 0.19 -0.04 0.00 0.22 0.00 0.00 39.33 40.00 3dkd h ASP 64 CO 0.00 -0.07 0.46 0.15 -1.72 0.00 0.00 179.24 178.06 3dkd h PHE 65 N 0.09 0.98 0.00 4.55 3.04 -0.47 -2.53 116.94 122.60 3dkd h PHE 65 Ca 0.21 0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.16 3dkd h PHE 65 Cb 0.31 -0.32 0.00 0.00 2.56 0.00 0.00 35.95 38.49 3dkd h PHE 65 CO -0.30 0.65 0.00 0.52 -2.02 0.00 0.00 178.31 177.16 3dkd h MET 66 N 1.03 0.00 -0.51 1.11 2.86 -0.47 -1.80 114.93 117.15 3dkd h MET 66 Ca 0.27 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.91 3dkd h MET 66 Cb -0.05 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.61 3dkd h MET 66 CO -0.05 0.00 0.00 1.33 1.06 0.00 0.00 176.91 179.25 3dkd n VAL 67 N -3.05 1.12 1.26 -2.22 0.24 -0.87 -4.56 118.33 110.24 3dkd n VAL 67 Ca 0.01 -1.05 0.14 0.00 -2.04 0.00 0.00 64.34 61.39 3dkd n VAL 67 Cb 0.31 0.44 0.58 0.00 -1.47 0.00 0.00 33.84 33.70 3dkd n VAL 67 CO 0.00 0.00 0.00 -1.54 -2.14 0.00 0.00 176.83 173.15 3dkd n SER 68 N 0.94 0.31 -1.62 -1.34 3.41 -0.68 -4.83 113.62 109.82 3dkd n SER 68 Ca 0.18 -0.23 -0.01 0.00 -0.26 0.00 0.00 58.87 58.55 3dkd n SER 68 Cb 0.55 -0.15 0.01 0.00 -0.26 0.00 0.00 64.21 64.36 3dkd n SER 68 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3dkd n GLY 69 N 1.36 1.26 3.80 5.00 0.00 -1.26 -5.09 105.19 110.26 3dkd n GLY 69 Ca 0.11 -1.01 -0.31 0.00 0.00 0.00 0.00 46.02 44.81 3dkd n GLY 69 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 3dkd s PRO 70 N -2.02 2.66 0.04 1.61 0.02 -1.18 -4.55 135.00 131.57 3dkd s PRO 70 Ca 0.06 1.07 0.00 0.00 0.02 0.00 0.00 61.00 62.16 3dkd s PRO 70 Cb -0.01 -1.95 -0.03 0.00 0.02 0.00 0.00 34.50 32.53 3dkd s PRO 70 CO 0.02 -1.33 -0.04 0.96 -0.33 0.00 0.00 177.00 176.28 3dkd s ILE 71 N -2.94 0.28 -0.13 2.83 -4.36 -0.58 -3.25 121.20 113.05 3dkd s ILE 71 Ca 0.60 -1.26 -0.01 0.00 -0.26 0.00 0.00 60.65 59.72 3dkd s ILE 71 Cb -0.16 -0.77 -0.02 0.00 1.25 0.00 0.00 42.46 42.77 3dkd s ILE 71 CO 0.54 -0.63 -0.12 -0.63 0.24 0.00 0.00 174.94 174.34 3dkd s ILE 72 N -2.24 3.13 -0.23 8.37 1.01 -0.97 -0.70 121.20 129.56 3dkd s ILE 72 Ca -0.07 -0.63 -0.09 0.00 0.00 0.00 0.00 60.65 59.86 3dkd s ILE 72 Cb -0.04 -2.32 -0.04 0.00 0.01 0.00 0.00 42.46 40.07 3dkd s ILE 72 CO -0.03 0.52 0.12 -0.94 0.00 0.00 0.00 174.94 174.60 3dkd s SER 73 N 0.36 5.72 -0.05 3.58 1.04 -0.24 -0.83 113.70 123.29 3dkd s SER 73 Ca -0.10 0.00 0.04 0.00 0.48 0.00 0.00 55.95 56.37 3dkd s SER 73 Cb -0.16 -2.02 0.00 0.00 0.10 0.00 0.00 66.02 63.94 3dkd s SER 73 CO 0.05 0.05 -0.16 -0.63 0.98 0.00 0.00 173.24 173.54 3dkd s ILE 74 N 1.13 1.35 -0.28 -1.02 1.01 0.66 -0.88 121.20 123.17 3dkd s ILE 74 Ca 0.06 -0.66 -0.12 0.00 0.00 0.00 0.00 60.65 59.93 3dkd s ILE 74 Cb -0.14 -1.18 -0.05 0.00 0.01 0.00 0.00 42.46 41.11 3dkd s ILE 74 CO 0.04 0.39 0.24 -0.69 0.00 0.00 0.00 174.94 174.93 3dkd s VAL 75 N 0.19 5.27 -0.01 2.92 1.01 -0.30 -0.06 120.40 129.42 3dkd s VAL 75 Ca -0.07 0.28 -0.01 0.00 0.00 0.00 0.00 61.98 62.19 3dkd s VAL 75 Cb -0.12 -3.58 -0.04 0.00 0.00 0.00 0.00 36.38 32.64 3dkd s VAL 75 CO 0.03 0.23 0.09 -0.31 0.00 0.00 0.00 175.10 175.13 3dkd s TYR 76 N 1.84 3.31 -0.05 5.22 1.51 0.01 -1.19 117.35 127.99 3dkd s TYR 76 Ca 0.09 0.22 0.06 0.00 -1.01 0.00 0.00 57.07 56.44 3dkd s TYR 76 Cb -0.16 -1.75 -0.01 0.00 -0.11 0.00 0.00 41.96 39.93 3dkd s TYR 76 CO 0.11 0.56 -0.24 -2.00 -1.11 0.00 0.00 175.55 172.87 3dkd s GLU 77 N -1.70 2.32 0.00 -0.62 2.12 0.67 -0.90 118.70 120.58 3dkd s GLU 77 Ca 0.23 -0.85 0.00 0.00 0.36 0.00 0.00 54.97 54.71 3dkd s GLU 77 Cb -0.12 -2.01 0.00 0.00 0.26 0.00 0.00 34.13 32.26 3dkd s GLU 77 CO 0.14 0.38 0.00 0.41 -0.54 0.00 0.00 175.26 175.65 3dkd n GLY 78 N 2.90 0.61 3.70 -1.50 0.00 -0.54 -2.06 105.19 108.30 3dkd n GLY 78 Ca -0.17 -0.78 -0.42 0.00 0.00 0.00 0.00 46.02 44.65 3dkd n GLY 78 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3dkd s THR 79 N -2.00 2.90 -1.38 2.61 2.01 -1.26 -0.29 115.64 118.23 3dkd s THR 79 Ca 0.00 0.46 -0.11 0.00 0.31 0.00 0.00 61.69 62.35 3dkd s THR 79 Cb 0.00 -3.30 0.09 0.00 0.01 0.00 0.00 72.50 69.30 3dkd s THR 79 CO 0.00 0.01 0.59 0.47 -0.69 0.00 0.00 174.62 175.00 3dkd n ASP 80 N 5.11 -3.78 -0.35 3.53 9.92 -1.26 -4.85 116.55 124.87 3dkd n ASP 80 Ca 0.15 -0.53 0.08 0.00 -0.53 0.00 0.00 54.79 53.96 3dkd n ASP 80 Cb 0.40 -3.10 0.26 0.00 -0.64 0.00 0.00 41.12 38.03 3dkd n ASP 80 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3dkd h ALA 81 N 0.96 1.51 0.82 2.24 0.00 -1.69 -2.24 119.26 120.85 3dkd h ALA 81 Ca -0.47 0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.45 3dkd h ALA 81 Cb 1.31 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.96 3dkd h ALA 81 CO 0.59 0.10 -0.43 0.82 0.00 0.00 0.00 179.25 180.34 3dkd h ILE 82 N 0.88 0.13 -0.49 0.00 2.04 -1.87 -0.89 117.51 117.31 3dkd h ILE 82 Ca 0.51 0.00 -0.13 0.00 1.00 0.00 0.00 64.86 66.24 3dkd h ILE 82 Cb 0.62 0.13 -0.01 0.00 -0.74 0.00 0.00 36.82 36.82 3dkd h ILE 82 CO -0.31 0.00 -0.21 0.77 0.00 0.00 0.00 178.15 178.40 3dkd h SER 83 N -1.14 1.02 -0.49 1.72 4.64 -1.86 -2.15 113.55 115.29 3dkd h SER 83 Ca -0.11 -0.38 0.00 0.00 -0.47 0.00 0.00 61.79 60.83 3dkd h SER 83 Cb 0.89 -0.28 -0.02 0.00 -0.31 0.00 0.00 62.40 62.67 3dkd h SER 83 CO 0.16 1.18 0.31 0.11 -0.87 0.00 0.00 176.83 177.72 3dkd h LYS 84 N 0.86 0.66 -0.17 4.77 1.57 -1.34 -0.64 116.57 122.28 3dkd h LYS 84 Ca 0.11 -0.05 -0.13 0.00 -1.87 0.00 0.00 60.65 58.71 3dkd h LYS 84 Cb 0.79 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 32.94 3dkd h LYS 84 CO 0.07 0.47 -0.47 0.82 -0.57 0.00 0.00 179.45 179.76 3dkd h ILE 85 N 0.66 1.32 -0.78 1.86 2.04 -1.14 -1.73 117.51 119.75 3dkd h ILE 85 Ca 0.18 -1.67 0.01 0.00 1.00 0.00 0.00 64.86 64.37 3dkd h ILE 85 Cb -0.04 1.71 -0.04 0.00 -0.74 0.00 0.00 36.82 37.71 3dkd h ILE 85 CO -0.04 0.51 0.51 0.03 0.00 0.00 0.00 178.15 179.16 3dkd h ARG 86 N 0.34 1.03 -0.15 2.37 2.47 -0.98 0.44 114.38 119.90 3dkd h ARG 86 Ca 0.02 -0.07 -0.17 0.00 -1.26 0.00 0.00 59.98 58.51 3dkd h ARG 86 Cb 0.95 -0.23 -0.01 0.00 -1.65 0.00 0.00 29.97 29.04 3dkd h ARG 86 CO 0.08 0.69 -0.60 -0.09 0.56 0.00 0.00 179.97 180.61 3dkd h ARG 87 N 1.06 0.50 -0.75 0.04 2.43 -0.75 -2.70 114.38 114.22 3dkd h ARG 87 Ca 0.28 -0.34 -0.05 0.00 -0.81 0.00 0.00 59.98 59.06 3dkd h ARG 87 Cb -0.11 0.05 -0.03 0.00 -0.42 0.00 0.00 29.97 29.46 3dkd h ARG 87 CO -0.06 0.95 0.26 -0.07 -1.51 0.00 0.00 179.97 179.54 3dkd h LEU 88 N 0.38 1.06 -0.01 3.80 4.07 -0.96 -3.24 115.31 120.40 3dkd h LEU 88 Ca -0.00 -0.19 0.01 0.00 0.08 0.00 0.00 57.88 57.78 3dkd h LEU 88 Cb 1.15 -0.28 -0.01 0.00 1.08 0.00 0.00 40.66 42.60 3dkd h LEU 88 CO 0.11 0.97 -0.03 -0.61 -1.08 0.00 0.00 178.44 177.80 3dkd h GLN 89 N 1.10 -0.04 0.00 1.13 4.15 -0.70 0.10 115.11 120.85 3dkd h GLN 89 Ca 0.24 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.67 3dkd h GLN 89 Cb 0.27 0.01 0.00 0.00 0.21 0.00 0.00 27.48 27.97 3dkd h GLN 89 CO -0.01 -0.03 0.00 0.41 -1.93 0.00 0.00 178.83 177.27 3dkd n GLY 90 N -1.13 -0.56 3.76 2.39 0.00 -1.04 -1.47 105.19 107.14 3dkd n GLY 90 Ca -0.06 -1.70 -0.36 0.00 0.00 0.00 0.00 46.02 43.89 3dkd n GLY 90 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3dkd s ASN 91 N -2.81 5.47 0.23 1.61 3.84 -1.26 -4.87 114.94 117.15 3dkd s ASN 91 Ca 0.00 2.37 -0.07 0.00 0.21 0.00 0.00 52.86 55.37 3dkd s ASN 91 Cb 0.00 -2.60 0.21 0.00 -0.55 0.00 0.00 41.25 38.31 3dkd s ASN 91 CO 0.00 -1.40 1.85 0.74 -2.79 0.00 0.00 177.10 175.50 3dkd h THR 92 N 1.17 1.26 -3.15 -5.21 2.02 -1.94 -3.40 112.91 103.66 3dkd h THR 92 Ca -0.50 -0.66 -0.57 0.00 0.77 0.00 0.00 66.41 65.45 3dkd h THR 92 Cb 1.28 0.06 -0.06 0.00 -1.74 0.00 0.00 68.15 67.69 3dkd h THR 92 CO 0.57 0.30 0.69 0.21 0.37 0.00 0.00 175.52 177.65 3dkd s ASN 93 N -6.25 7.12 0.00 4.18 3.84 -1.26 -4.45 114.94 118.12 3dkd s ASN 93 Ca -0.13 1.39 0.10 0.00 0.21 0.00 0.00 52.86 54.44 3dkd s ASN 93 Cb 0.17 -2.53 0.45 0.00 -0.55 0.00 0.00 41.25 38.79 3dkd s ASN 93 CO 0.83 -0.58 1.33 -2.65 -2.79 0.00 0.00 177.10 173.24 3dkd n PRO 94 N 5.87 0.01 0.00 0.43 -0.02 -1.26 -0.51 135.00 139.51 3dkd n PRO 94 Ca 0.10 0.31 0.14 0.00 -2.02 0.00 0.00 63.50 62.03 3dkd n PRO 94 Cb 0.47 -1.50 0.56 0.00 -0.02 0.00 0.00 33.50 33.01 3dkd n PRO 94 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 3dkd n LEU 95 N -1.49 0.26 0.00 2.45 4.77 -1.26 -4.31 117.00 117.42 3dkd n LEU 95 Ca 0.03 0.21 0.00 0.00 -0.03 0.00 0.00 56.01 56.21 3dkd n LEU 95 Cb 0.12 -0.32 0.00 0.00 -2.33 0.00 0.00 43.42 40.89 3dkd n LEU 95 CO 0.10 0.05 -0.46 0.00 -1.33 0.00 0.00 177.39 175.75 3dkd n ALA 96 N -1.29 1.89 -1.96 -1.18 0.00 0.33 -5.04 120.51 113.26 3dkd n ALA 96 Ca 0.10 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.12 3dkd n ALA 96 Cb 0.31 0.12 -0.03 0.00 0.00 0.00 0.00 19.45 19.85 3dkd n ALA 96 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3dkd s SER 97 N -2.39 6.62 0.26 0.00 1.04 -0.57 -4.74 113.70 113.93 3dkd s SER 97 Ca 0.00 2.52 -0.29 0.00 0.48 0.00 0.00 55.95 58.66 3dkd s SER 97 Cb 0.00 -2.58 -0.09 0.00 0.10 0.00 0.00 66.02 63.45 3dkd s SER 97 CO 0.00 -0.83 0.95 0.00 0.98 0.00 0.00 173.24 174.34 3dkd s ALA 98 N 1.83 3.32 0.40 5.32 0.00 -1.26 -4.48 121.76 126.88 3dkd s ALA 98 Ca 0.71 0.62 -0.26 0.00 0.00 0.00 0.00 51.96 53.04 3dkd s ALA 98 Cb -0.41 -3.21 -0.11 0.00 0.00 0.00 0.00 23.12 19.39 3dkd s ALA 98 CO 0.31 0.17 1.17 -2.30 0.00 0.00 0.00 175.76 175.11 3dkd n PRO 99 N 1.27 1.73 0.00 0.00 -0.02 -1.26 -1.71 135.00 135.01 3dkd n PRO 99 Ca -0.01 0.61 0.00 0.00 -2.02 0.00 0.00 63.50 62.08 3dkd n PRO 99 Cb 0.47 -2.22 0.00 0.00 -0.02 0.00 0.00 33.50 31.74 3dkd n PRO 99 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3dkd n GLY 100 N 0.96 2.72 3.89 -1.23 0.00 -1.26 -4.96 105.19 105.31 3dkd n GLY 100 Ca 0.07 -0.08 -0.29 0.00 0.00 0.00 0.00 46.02 45.72 3dkd n GLY 100 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3dkd s THR 101 N -2.60 3.71 0.08 2.61 -4.23 -0.69 -4.91 115.64 109.61 3dkd s THR 101 Ca 0.00 0.40 -0.27 0.00 -1.18 0.00 0.00 61.69 60.64 3dkd s THR 101 Cb 0.00 -3.53 -0.17 0.00 1.34 0.00 0.00 72.50 70.14 3dkd s THR 101 CO 0.00 -0.66 1.67 0.40 -0.54 0.00 0.00 174.62 175.50 3dkd h ILE 102 N -0.47 0.71 -0.30 2.99 2.04 -0.81 -1.14 117.51 120.53 3dkd h ILE 102 Ca -0.45 -0.03 -0.14 0.00 1.00 0.00 0.00 64.86 65.24 3dkd h ILE 102 Cb 1.25 0.73 -0.01 0.00 -0.74 0.00 0.00 36.82 38.05 3dkd h ILE 102 CO 0.63 0.01 -0.37 0.03 0.00 0.00 0.00 178.15 178.44 3dkd h ARG 103 N -0.41 0.70 -0.81 2.37 3.08 -1.49 -1.36 114.38 116.46 3dkd h ARG 103 Ca -0.04 -0.35 -0.00 0.00 0.07 0.00 0.00 59.98 59.66 3dkd h ARG 103 Cb 0.31 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.33 3dkd h ARG 103 CO 0.07 0.96 0.49 0.78 -1.07 0.00 0.00 179.97 181.20 3dkd h GLY 104 N 0.97 1.17 1.40 0.04 0.00 -1.65 0.12 103.07 105.12 3dkd h GLY 104 Ca 0.05 -0.48 -0.28 0.00 0.00 0.00 0.00 47.33 46.63 3dkd h GLY 104 CO 0.08 0.46 -1.42 -0.55 0.00 0.00 0.00 176.54 175.12 3dkd h ASP 105 N 1.11 0.20 0.00 0.19 3.32 -1.19 -3.41 116.42 116.64 3dkd h ASP 105 Ca 0.29 -0.27 0.00 0.00 0.02 0.00 0.00 57.03 57.07 3dkd h ASP 105 Cb -0.06 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 39.43 3dkd h ASP 105 CO -0.06 1.23 -0.99 0.18 -1.72 0.00 0.00 179.24 177.88 3dkd n LEU 106 N -3.34 0.00 -4.91 1.55 4.77 -0.52 -5.05 117.00 109.51 3dkd n LEU 106 Ca -0.12 0.00 -0.33 0.00 -0.03 0.00 0.00 56.01 55.53 3dkd n LEU 106 Cb 1.02 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 42.06 3dkd n LEU 106 CO 0.48 0.00 -0.15 0.00 -1.33 0.00 0.00 177.39 176.39 3dkd s ALA 107 N -1.99 3.97 -0.02 -1.18 0.00 0.02 -5.00 121.76 117.55 3dkd s ALA 107 Ca 0.00 -0.78 0.03 0.00 0.00 0.00 0.00 51.96 51.22 3dkd s ALA 107 Cb 0.00 -1.88 0.05 0.00 0.00 0.00 0.00 23.12 21.29 3dkd s ALA 107 CO 0.00 0.76 0.97 -1.71 0.00 0.00 0.00 175.76 175.78 3dkd n ASN 108 N 0.81 0.45 -3.83 0.00 5.15 -1.26 -4.73 115.26 111.85 3dkd n ASN 108 Ca -0.10 -2.07 -0.12 0.00 -0.60 0.00 0.00 54.58 51.69 3dkd n ASN 108 Cb 0.52 -0.21 -0.11 0.00 -0.53 0.00 0.00 39.78 39.45 3dkd n ASN 108 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 3dkd s ASP 109 N -1.21 -0.09 0.35 1.20 -1.08 -1.26 -4.96 116.67 109.63 3dkd s ASP 109 Ca 0.05 0.07 0.14 0.00 -0.52 0.00 0.00 52.55 52.29 3dkd s ASP 109 Cb 0.05 0.30 0.66 0.00 -1.46 0.00 0.00 42.92 42.47 3dkd s ASP 109 CO 0.01 -0.25 1.77 -0.29 0.52 0.00 0.00 175.17 176.93 3dkd h ILE 110 N 4.47 1.23 0.00 4.11 2.10 -1.98 -3.36 117.51 124.07 3dkd h ILE 110 Ca -0.28 -1.49 -0.36 0.00 1.08 0.00 0.00 64.86 63.81 3dkd h ILE 110 Cb 1.19 1.82 -0.05 0.00 -1.09 0.00 0.00 36.82 38.69 3dkd h ILE 110 CO 0.40 0.41 -2.03 0.61 -1.08 0.00 0.00 178.15 176.46 3dkd n GLY 111 N -0.20 -0.59 3.52 8.18 0.00 -1.26 -4.64 105.19 110.19 3dkd n GLY 111 Ca -0.01 -0.07 -0.43 0.00 0.00 0.00 0.00 46.02 45.51 3dkd n GLY 111 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3dkd s GLU 112 N -2.48 3.85 -0.14 1.61 2.02 -1.26 -4.73 118.70 117.58 3dkd s GLU 112 Ca -0.35 -1.90 0.15 0.00 0.02 0.00 0.00 54.97 52.89 3dkd s GLU 112 Cb 0.11 -5.25 0.31 0.00 0.10 0.00 0.00 34.13 29.40 3dkd s GLU 112 CO 0.51 -2.02 1.16 0.27 0.02 0.00 0.00 175.26 175.20 3dkd n ASN 113 N 7.43 1.83 0.00 -0.19 0.23 -1.26 -4.09 115.26 119.22 3dkd n ASN 113 Ca 0.37 -3.19 0.00 0.00 -0.53 0.00 0.00 54.58 51.23 3dkd n ASN 113 Cb 0.47 -0.43 0.00 0.00 -2.08 0.00 0.00 39.78 37.74 3dkd n ASN 113 CO 0.00 0.00 0.00 0.18 -0.93 0.00 0.00 177.26 176.51 3dkd n LEU 114 N -1.08 0.00 -3.74 -4.53 4.77 -1.26 -4.81 117.00 106.35 3dkd n LEU 114 Ca 0.15 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 56.00 3dkd n LEU 114 Cb 0.69 0.00 -0.11 0.00 -2.33 0.00 0.00 43.42 41.68 3dkd n LEU 114 CO -0.01 0.00 0.04 -0.51 -1.33 0.00 0.00 177.39 175.58 3dkd s ILE 115 N 0.00 -0.01 0.01 -0.08 2.07 -1.26 -1.25 121.20 120.69 3dkd s ILE 115 Ca 0.00 0.02 0.01 0.00 -1.41 0.00 0.00 60.65 59.27 3dkd s ILE 115 Cb 0.00 -0.53 -0.04 0.00 0.13 0.00 0.00 42.46 42.02 3dkd s ILE 115 CO 0.00 0.01 0.06 -2.28 -1.91 0.00 0.00 174.94 170.82 3dkd s HIS 116 N 0.42 3.22 -0.03 3.50 5.65 -0.34 -4.97 115.29 122.74 3dkd s HIS 116 Ca -0.02 0.15 -0.03 0.00 0.25 0.00 0.00 55.06 55.42 3dkd s HIS 116 Cb -0.04 -1.70 0.01 0.00 -1.18 0.00 0.00 32.58 29.68 3dkd s HIS 116 CO -0.02 0.53 0.09 0.00 -0.65 0.00 0.00 174.74 174.68 3dkd s ALA 117 N -1.21 -0.19 0.38 1.58 0.00 -1.26 -1.57 121.76 119.48 3dkd s ALA 117 Ca 0.24 0.29 -0.27 0.00 0.00 0.00 0.00 51.96 52.21 3dkd s ALA 117 Cb -0.12 -0.18 -0.11 0.00 0.00 0.00 0.00 23.12 22.71 3dkd s ALA 117 CO 0.15 -0.06 1.26 0.43 0.00 0.00 0.00 175.76 177.54 3dkd n SER 118 N 3.23 2.57 -0.08 0.00 7.64 -0.66 -4.93 113.62 121.39 3dkd n SER 118 Ca -0.15 1.16 0.10 0.00 1.01 0.00 0.00 58.87 60.99 3dkd n SER 118 Cb 0.58 -1.48 -0.09 0.00 -1.01 0.00 0.00 64.21 62.21 3dkd n SER 118 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 3dkd n ASP 119 N 0.54 1.16 -3.87 6.43 5.68 -1.26 -4.76 116.55 120.47 3dkd n ASP 119 Ca 0.06 -1.07 -0.08 0.00 -0.50 0.00 0.00 54.79 53.20 3dkd n ASP 119 Cb 0.38 0.89 -0.03 0.00 -1.14 0.00 0.00 41.12 41.22 3dkd n ASP 119 CO 0.00 0.00 0.00 -0.94 -1.33 0.00 0.00 177.20 174.93 3dkd s SER 120 N -2.91 -0.23 0.23 -1.12 1.04 -1.26 -4.93 113.70 104.52 3dkd s SER 120 Ca 0.10 -0.65 -0.07 0.00 0.48 0.00 0.00 55.95 55.80 3dkd s SER 120 Cb 0.16 0.69 0.26 0.00 0.10 0.00 0.00 66.02 67.24 3dkd s SER 120 CO 0.82 -1.28 1.88 -0.33 0.98 0.00 0.00 173.24 175.30 3dkd h GLU 121 N 2.06 1.03 -0.19 4.02 5.08 -1.95 -0.73 114.58 123.91 3dkd h GLU 121 Ca -0.21 -0.06 -0.13 0.00 -1.00 0.00 0.00 59.36 57.96 3dkd h GLU 121 Cb 1.25 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 30.27 3dkd h GLU 121 CO 0.27 0.68 -0.38 -0.44 -1.00 0.00 0.00 179.01 178.14 3dkd h ASP 122 N 1.06 0.65 -0.01 1.42 3.32 -1.99 -2.14 116.42 118.73 3dkd h ASP 122 Ca 0.34 -0.55 -0.10 0.00 0.02 0.00 0.00 57.03 56.74 3dkd h ASP 122 Cb 0.01 -0.19 -0.01 0.00 0.22 0.00 0.00 39.33 39.36 3dkd h ASP 122 CO -0.12 1.08 -0.30 0.77 -1.72 0.00 0.00 179.24 178.96 3dkd h SER 123 N 0.25 0.47 -0.14 6.45 4.64 -1.94 -2.28 113.55 121.00 3dkd h SER 123 Ca 0.01 -0.17 0.03 0.00 -0.47 0.00 0.00 61.79 61.18 3dkd h SER 123 Cb 0.98 -0.13 -0.03 0.00 -0.31 0.00 0.00 62.40 62.91 3dkd h SER 123 CO 0.08 0.75 -0.05 0.00 -0.87 0.00 0.00 176.83 176.75 3dkd h ALA 124 N 1.28 0.08 -0.57 5.18 0.00 -1.05 0.37 119.26 124.54 3dkd h ALA 124 Ca 0.05 0.06 0.03 0.00 0.00 0.00 0.00 54.91 55.05 3dkd h ALA 124 Cb 0.73 0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.61 3dkd h ALA 124 CO 0.06 -0.50 0.34 0.28 0.00 0.00 0.00 179.25 179.43 3dkd h VAL 125 N -0.02 1.05 -0.16 0.00 2.07 -1.21 -0.70 116.25 117.28 3dkd h VAL 125 Ca 0.07 -0.23 -0.01 0.00 0.82 0.00 0.00 66.70 67.35 3dkd h VAL 125 Cb 0.13 0.32 -0.01 0.00 -1.52 0.00 0.00 31.29 30.21 3dkd h VAL 125 CO -0.16 0.12 0.07 0.44 0.02 0.00 0.00 177.57 178.07 3dkd h ASP 126 N 0.68 0.22 -0.28 0.57 3.32 -1.18 -2.23 116.42 117.52 3dkd h ASP 126 Ca 0.23 -0.14 -0.13 0.00 0.02 0.00 0.00 57.03 57.02 3dkd h ASP 126 Cb 0.04 -0.06 -0.01 0.00 0.22 0.00 0.00 39.33 39.52 3dkd h ASP 126 CO -0.11 0.30 -0.29 -0.33 -1.72 0.00 0.00 179.24 177.09 3dkd h GLU 127 N 0.13 0.79 -0.65 3.56 5.08 -0.73 -2.10 114.58 120.66 3dkd h GLU 127 Ca 0.06 -0.35 0.00 0.00 -1.00 0.00 0.00 59.36 58.06 3dkd h GLU 127 Cb 0.14 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.34 3dkd h GLU 127 CO -0.01 0.98 0.41 0.82 -1.00 0.00 0.00 179.01 180.21 3dkd h ILE 128 N 0.67 1.18 0.00 3.13 2.04 -1.11 -1.57 117.51 121.86 3dkd h ILE 128 Ca 0.08 -0.38 -0.06 0.00 1.00 0.00 0.00 64.86 65.50 3dkd h ILE 128 Cb 0.82 0.26 -0.01 0.00 -0.74 0.00 0.00 36.82 37.15 3dkd h ILE 128 CO 0.07 0.18 -0.28 0.77 0.00 0.00 0.00 178.15 178.89 3dkd h SER 129 N 0.88 0.00 0.21 1.72 4.64 -1.14 0.35 113.55 120.20 3dkd h SER 129 Ca 0.24 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.54 3dkd h SER 129 Cb -0.05 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.04 3dkd h SER 129 CO -0.05 0.28 -0.10 0.40 -0.87 0.00 0.00 176.83 176.50 3dkd h ILE 130 N 0.00 0.83 0.00 0.95 2.04 -0.87 -2.90 117.51 117.56 3dkd h ILE 130 Ca -0.00 -0.90 -0.05 0.00 1.00 0.00 0.00 64.86 64.90 3dkd h ILE 130 Cb 0.59 1.31 -0.01 0.00 -0.74 0.00 0.00 36.82 37.97 3dkd h ILE 130 CO 0.04 0.18 -0.63 -0.50 0.00 0.00 0.00 178.15 177.24 3dkd h TRP 131 N -0.78 0.00 -2.05 1.37 4.06 -1.27 -3.38 115.95 113.90 3dkd h TRP 131 Ca -0.03 0.00 -0.52 0.00 2.06 0.00 0.00 58.89 60.40 3dkd h TRP 131 Cb 0.51 0.00 -0.40 0.00 -1.00 0.00 0.00 29.16 28.27 3dkd h TRP 131 CO 0.06 0.21 -1.07 1.19 -3.56 0.00 0.00 178.44 175.27 3dkd n PHE 132 N -2.97 0.73 0.91 0.49 3.72 0.12 -5.01 117.46 115.45 3dkd n PHE 132 Ca 0.00 -3.79 0.07 0.00 -0.05 0.00 0.00 57.45 53.68 3dkd n PHE 132 Cb 0.63 -0.42 0.43 0.00 -0.94 0.00 0.00 39.48 39.18 3dkd n PHE 132 CO 0.00 0.00 0.00 -0.35 -0.05 0.00 0.00 176.76 176.36