#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1b4a h GLN 5 N 0.00 -0.02 -0.13 1.61 4.20 -2.05 0.35 115.11 119.05 1b4a h GLN 5 Ca 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 1b4a h GLN 5 Cb 0.00 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 27.78 1b4a h GLN 5 CO 0.00 -0.02 0.04 -0.09 -0.67 0.00 0.00 178.83 178.09 1b4a h ARG 6 N -0.02 0.21 -0.34 1.46 2.43 -2.04 -1.93 114.38 114.15 1b4a h ARG 6 Ca 0.36 -0.05 -0.01 0.00 -0.81 0.00 0.00 59.98 59.47 1b4a h ARG 6 Cb 0.58 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.09 1b4a h ARG 6 CO -0.82 0.36 0.15 0.45 -1.51 0.00 0.00 179.97 178.60 1b4a h HIS 7 N 0.03 0.46 -0.13 2.20 3.86 -1.68 -1.83 115.15 118.05 1b4a h HIS 7 Ca 0.04 -0.01 -0.14 0.00 -1.16 0.00 0.00 60.37 59.10 1b4a h HIS 7 Cb 0.24 -0.15 -0.01 0.00 1.06 0.00 0.00 27.41 28.55 1b4a h HIS 7 CO 0.00 0.36 -0.52 0.82 0.86 0.00 0.00 177.93 179.45 1b4a h ILE 8 N 0.47 1.34 -0.10 2.45 2.04 -0.12 -2.72 117.51 120.87 1b4a h ILE 8 Ca 0.12 -1.78 -0.16 0.00 1.00 0.00 0.00 64.86 64.04 1b4a h ILE 8 Cb 0.08 1.81 -0.01 0.00 -0.74 0.00 0.00 36.82 37.96 1b4a h ILE 8 CO -0.01 0.54 -0.63 0.50 0.00 0.00 0.00 178.15 178.55 1b4a h LYS 9 N 0.29 0.38 -0.21 2.37 1.63 -0.70 -2.92 116.57 117.42 1b4a h LYS 9 Ca 0.01 -0.27 -0.07 0.00 -0.85 0.00 0.00 60.65 59.47 1b4a h LYS 9 Cb 1.02 0.04 -0.01 0.00 -0.60 0.00 0.00 32.23 32.68 1b4a h LYS 9 CO 0.09 0.89 -0.16 0.82 -3.45 0.00 0.00 179.45 177.64 1b4a h ILE 10 N 0.28 1.22 -0.31 2.00 2.04 -1.20 -0.78 117.51 120.75 1b4a h ILE 10 Ca -0.01 -0.97 -0.01 0.00 1.00 0.00 0.00 64.86 64.87 1b4a h ILE 10 Cb 1.17 1.23 -0.01 0.00 -0.74 0.00 0.00 36.82 38.47 1b4a h ILE 10 CO 0.11 0.31 0.15 0.03 0.00 0.00 0.00 178.15 178.75 1b4a h ARG 11 N 0.33 0.45 -0.21 2.37 3.08 -1.30 -1.43 114.38 117.67 1b4a h ARG 11 Ca 0.06 -0.07 -0.04 0.00 0.07 0.00 0.00 59.98 60.00 1b4a h ARG 11 Cb 0.48 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.44 1b4a h ARG 11 CO 0.03 0.42 -0.04 1.49 -1.07 0.00 0.00 179.97 180.80 1b4a h GLU 12 N 0.37 0.39 0.32 0.04 4.81 -1.38 -2.71 114.58 116.42 1b4a h GLU 12 Ca 0.11 -0.15 -0.00 0.00 -0.13 0.00 0.00 59.36 59.19 1b4a h GLU 12 Cb 0.11 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.46 1b4a h GLU 12 CO -0.01 0.63 -0.25 0.82 -0.73 0.00 0.00 179.01 179.47 1b4a h ILE 13 N 0.12 0.47 -0.11 2.32 2.04 -1.05 0.39 117.51 121.70 1b4a h ILE 13 Ca 0.05 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.91 1b4a h ILE 13 Cb 0.48 0.47 -0.01 0.00 -0.74 0.00 0.00 36.82 37.03 1b4a h ILE 13 CO 0.02 0.00 0.04 0.40 0.00 0.00 0.00 178.15 178.61 1b4a h ILE 14 N -0.57 1.05 0.00 -0.67 5.03 -1.34 -1.45 117.51 119.56 1b4a h ILE 14 Ca -0.02 -0.14 -0.28 0.00 -0.12 0.00 0.00 64.86 64.30 1b4a h ILE 14 Cb 0.50 0.92 -0.05 0.00 -3.03 0.00 0.00 36.82 35.16 1b4a h ILE 14 CO -0.01 0.05 -1.89 0.23 -0.68 0.00 0.00 178.15 175.85 1b4a n MET 15 N -4.49 0.65 0.00 2.37 2.81 -1.02 -4.18 117.12 113.26 1b4a n MET 15 Ca -0.01 0.16 0.13 0.00 -1.81 0.00 0.00 57.70 56.17 1b4a n MET 15 Cb 0.10 -1.69 0.36 0.00 -0.71 0.00 0.00 33.22 31.28 1b4a n MET 15 CO 0.00 0.00 0.00 0.43 1.51 0.00 0.00 175.97 177.91 1b4a n SER 16 N -2.89 1.03 -3.58 7.83 7.64 0.14 -4.94 113.62 118.85 1b4a n SER 16 Ca -0.20 -0.88 -0.16 0.00 1.01 0.00 0.00 58.87 58.64 1b4a n SER 16 Cb 1.03 0.15 -0.08 0.00 -1.01 0.00 0.00 64.21 64.30 1b4a n SER 16 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1b4a s ASN 17 N -2.52 1.03 -0.96 6.43 0.01 -0.56 -5.04 114.94 113.33 1b4a s ASN 17 Ca 0.24 -1.56 -0.03 0.00 -0.71 0.00 0.00 52.86 50.79 1b4a s ASN 17 Cb 0.19 0.54 0.25 0.00 0.41 0.00 0.00 41.25 42.64 1b4a s ASN 17 CO 0.53 -1.06 0.96 0.47 -1.51 0.00 0.00 177.10 176.49 1b4a n ASP 18 N -1.13 4.80 -4.62 -1.22 9.92 -1.26 -4.69 116.55 118.35 1b4a n ASP 18 Ca 0.04 -3.17 -0.43 0.00 -0.53 0.00 0.00 54.79 50.70 1b4a n ASP 18 Cb 0.63 -1.13 -0.02 0.00 -0.64 0.00 0.00 41.12 39.96 1b4a n ASP 18 CO 0.00 0.00 0.00 -0.63 0.13 0.00 0.00 177.20 176.70 1b4a s ILE 19 N -1.65 4.26 -0.28 0.53 -1.09 -1.26 -4.88 121.20 116.83 1b4a s ILE 19 Ca 0.30 1.38 0.22 0.00 -2.23 0.00 0.00 60.65 60.32 1b4a s ILE 19 Cb -0.04 -4.42 -0.29 0.00 -1.58 0.00 0.00 42.46 36.13 1b4a s ILE 19 CO -0.08 -0.71 0.63 -0.62 -1.23 0.00 0.00 174.94 172.94 1b4a n GLU 20 N 7.44 0.50 -4.14 2.79 1.02 -1.26 -0.07 120.64 126.92 1b4a n GLU 20 Ca 0.13 -0.13 -0.09 0.00 -0.02 0.00 0.00 57.16 57.05 1b4a n GLU 20 Cb 0.48 -1.54 -0.10 0.00 -0.02 0.00 0.00 31.44 30.26 1b4a n GLU 20 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 1b4a s THR 21 N -3.39 0.44 0.20 2.62 -4.23 -1.26 -4.82 115.64 105.21 1b4a s THR 21 Ca -0.04 -1.88 -0.09 0.00 -1.18 0.00 0.00 61.69 58.50 1b4a s THR 21 Cb 0.14 -1.66 0.14 0.00 1.34 0.00 0.00 72.50 72.47 1b4a s THR 21 CO 0.89 -0.88 1.80 -0.61 -0.54 0.00 0.00 174.62 175.28 1b4a h GLN 22 N 3.03 1.07 -0.54 3.99 4.15 -2.00 -2.66 115.11 122.15 1b4a h GLN 22 Ca -0.35 -0.15 0.06 0.00 0.77 0.00 0.00 58.65 58.99 1b4a h GLN 22 Cb 1.16 -0.20 -0.05 0.00 0.21 0.00 0.00 27.48 28.60 1b4a h GLN 22 CO 0.65 0.82 0.25 -0.44 -1.93 0.00 0.00 178.83 178.18 1b4a h ASP 23 N 1.05 0.32 -0.53 -0.69 3.45 -1.98 0.87 116.42 118.91 1b4a h ASP 23 Ca 0.26 0.05 -0.02 0.00 0.43 0.00 0.00 57.03 57.75 1b4a h ASP 23 Cb 0.09 -0.01 -0.03 0.00 -0.56 0.00 0.00 39.33 38.83 1b4a h ASP 23 CO -0.04 0.21 0.28 -0.33 -1.57 0.00 0.00 179.24 177.80 1b4a h GLU 24 N 0.47 0.77 -0.19 3.56 5.08 -1.90 0.13 114.58 122.50 1b4a h GLU 24 Ca 0.25 -0.09 -0.17 0.00 -1.00 0.00 0.00 59.36 58.35 1b4a h GLU 24 Cb 0.22 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.32 1b4a h GLU 24 CO -0.21 0.59 -0.55 1.25 -1.00 0.00 0.00 179.01 179.09 1b4a h LEU 25 N 0.78 0.82 -0.69 1.33 6.46 -1.02 -2.01 115.31 120.98 1b4a h LEU 25 Ca 0.20 -0.58 -0.05 0.00 -0.12 0.00 0.00 57.88 57.33 1b4a h LEU 25 Cb 0.06 -0.24 -0.03 0.00 -0.73 0.00 0.00 40.66 39.72 1b4a h LEU 25 CO -0.03 1.26 0.26 0.58 -0.62 0.00 0.00 178.44 179.89 1b4a h VAL 26 N 0.42 1.25 -0.40 1.05 2.07 -0.34 -1.35 116.25 118.95 1b4a h VAL 26 Ca -0.01 -0.81 -0.05 0.00 0.82 0.00 0.00 66.70 66.65 1b4a h VAL 26 Cb 1.17 0.48 -0.02 0.00 -1.52 0.00 0.00 31.29 31.40 1b4a h VAL 26 CO 0.12 0.32 0.04 0.44 0.02 0.00 0.00 177.57 178.51 1b4a h ASP 27 N 0.99 0.66 -0.16 0.57 5.19 -0.72 -1.56 116.42 121.40 1b4a h ASP 27 Ca 0.23 -0.28 -0.05 0.00 -0.62 0.00 0.00 57.03 56.31 1b4a h ASP 27 Cb 0.24 -0.18 -0.02 0.00 0.18 0.00 0.00 39.33 39.56 1b4a h ASP 27 CO -0.01 0.77 -0.04 0.03 -3.12 0.00 0.00 179.24 176.86 1b4a h ARG 28 N 0.52 0.45 -0.32 3.56 2.47 -1.16 -1.74 114.38 118.17 1b4a h ARG 28 Ca 0.12 -0.10 -0.18 0.00 -1.26 0.00 0.00 59.98 58.56 1b4a h ARG 28 Cb 0.41 -0.06 -0.00 0.00 -1.65 0.00 0.00 29.97 28.66 1b4a h ARG 28 CO 0.01 0.51 -0.49 -0.07 0.56 0.00 0.00 179.97 180.50 1b4a h LEU 29 N 0.43 0.98 -0.86 3.04 3.38 -0.99 -2.36 115.31 118.94 1b4a h LEU 29 Ca 0.09 -0.51 -0.10 0.00 0.09 0.00 0.00 57.88 57.45 1b4a h LEU 29 Cb 0.35 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.81 1b4a h LEU 29 CO 0.01 1.30 -0.23 0.03 0.09 0.00 0.00 178.44 179.65 1b4a h ARG 30 N 0.69 0.59 0.00 1.13 3.08 -0.96 -0.65 114.38 118.26 1b4a h ARG 30 Ca 0.03 -0.22 -0.09 0.00 0.07 0.00 0.00 59.98 59.77 1b4a h ARG 30 Cb 1.09 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 31.10 1b4a h ARG 30 CO 0.11 0.77 -0.41 1.05 -1.07 0.00 0.00 179.97 180.42 1b4a h GLU 31 N 0.52 0.00 0.00 0.04 4.11 -1.30 -2.39 114.58 115.56 1b4a h GLU 31 Ca 0.08 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.51 1b4a h GLU 31 Cb 0.68 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.93 1b4a h GLU 31 CO 0.05 0.41 0.00 0.00 0.07 0.00 0.00 179.01 179.54 1b4a n ALA 32 N -2.31 2.64 0.00 1.06 0.00 -0.89 -4.87 120.51 116.14 1b4a n ALA 32 Ca -0.00 -0.19 0.00 0.00 0.00 0.00 0.00 53.44 53.25 1b4a n ALA 32 Cb 0.53 -1.51 0.00 0.00 0.00 0.00 0.00 19.45 18.47 1b4a n ALA 32 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1b4a n GLY 33 N 1.03 0.97 3.43 0.00 0.00 -0.90 -5.07 105.19 104.65 1b4a n GLY 33 Ca 0.22 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.82 1b4a n GLY 33 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1b4a s PHE 34 N -2.00 3.24 -0.98 1.61 0.40 -0.29 -5.00 117.98 114.96 1b4a s PHE 34 Ca 0.00 -0.73 -0.22 0.00 -0.60 0.00 0.00 56.93 55.38 1b4a s PHE 34 Cb 0.00 -2.58 0.07 0.00 0.51 0.00 0.00 43.02 41.02 1b4a s PHE 34 CO 0.00 -0.62 1.34 1.21 0.70 0.00 0.00 175.22 177.85 1b4a s ASN 35 N 1.69 6.52 0.28 1.36 2.47 -1.26 -3.26 114.94 122.74 1b4a s ASN 35 Ca 0.04 -1.59 0.10 0.00 0.42 0.00 0.00 52.86 51.83 1b4a s ASN 35 Cb -0.19 -2.52 -0.05 0.00 -1.45 0.00 0.00 41.25 37.04 1b4a s ASN 35 CO 0.09 -1.38 -0.06 0.68 -3.72 0.00 0.00 177.10 172.71 1b4a s VAL 36 N 4.30 3.08 0.19 -5.21 -7.23 -1.26 -5.11 120.40 109.15 1b4a s VAL 36 Ca 0.41 -2.06 0.05 0.00 -1.81 0.00 0.00 61.98 58.57 1b4a s VAL 36 Cb -0.02 -2.68 -0.04 0.00 0.56 0.00 0.00 36.38 34.20 1b4a s VAL 36 CO -0.09 -0.36 0.22 0.42 -0.31 0.00 0.00 175.10 174.98 1b4a s THR 37 N -2.40 4.78 0.56 5.32 -4.23 -1.26 -4.99 115.64 113.42 1b4a s THR 37 Ca 0.31 -1.05 0.25 0.00 -1.18 0.00 0.00 61.69 60.03 1b4a s THR 37 Cb -0.05 -3.50 0.35 0.00 1.34 0.00 0.00 72.50 70.63 1b4a s THR 37 CO 0.18 -0.19 2.10 -0.61 -0.54 0.00 0.00 174.62 175.56 1b4a h GLN 38 N 1.96 0.00 -0.18 3.99 5.75 -1.99 -1.82 115.11 122.83 1b4a h GLN 38 Ca -0.49 0.00 -0.19 0.00 -0.15 0.00 0.00 58.65 57.83 1b4a h GLN 38 Cb 1.21 0.00 0.01 0.00 1.07 0.00 0.00 27.48 29.77 1b4a h GLN 38 CO 0.64 0.00 -0.62 0.00 -2.65 0.00 0.00 178.83 176.20 1b4a h ALA 39 N 1.83 0.31 -0.42 3.38 0.00 -1.99 -2.04 119.26 120.34 1b4a h ALA 39 Ca 0.10 -0.54 -0.04 0.00 0.00 0.00 0.00 54.91 54.42 1b4a h ALA 39 Cb 0.46 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 1b4a h ALA 39 CO -0.00 0.57 0.10 1.15 0.00 0.00 0.00 179.25 181.07 1b4a h THR 40 N 0.44 1.23 -0.34 0.00 2.02 -1.74 -1.96 112.91 112.55 1b4a h THR 40 Ca -0.03 -0.80 -0.06 0.00 0.77 0.00 0.00 66.41 66.29 1b4a h THR 40 Cb 1.24 0.96 -0.02 0.00 -1.74 0.00 0.00 68.15 68.59 1b4a h THR 40 CO 0.13 0.28 -0.03 0.58 0.37 0.00 0.00 175.52 176.85 1b4a h VAL 41 N 0.54 1.21 -0.70 3.16 2.07 -1.47 0.18 116.25 121.23 1b4a h VAL 41 Ca 0.13 -0.85 -0.04 0.00 0.82 0.00 0.00 66.70 66.76 1b4a h VAL 41 Cb 0.32 0.98 -0.03 0.00 -1.52 0.00 0.00 31.29 31.04 1b4a h VAL 41 CO 0.00 0.29 0.29 -1.28 0.02 0.00 0.00 177.57 176.89 1b4a h SER 42 N 0.52 0.95 -0.24 0.57 0.87 -1.04 -1.33 113.55 113.85 1b4a h SER 42 Ca 0.11 -0.13 -0.14 0.00 -1.23 0.00 0.00 61.79 60.40 1b4a h SER 42 Cb 0.37 -0.25 -0.00 0.00 -0.44 0.00 0.00 62.40 62.09 1b4a h SER 42 CO 0.01 0.84 -0.38 -0.09 -0.53 0.00 0.00 176.83 176.69 1b4a h ARG 43 N 1.02 0.69 -0.62 2.24 2.43 -0.71 -3.10 114.38 116.33 1b4a h ARG 43 Ca 0.24 -0.41 0.05 0.00 -0.81 0.00 0.00 59.98 59.05 1b4a h ARG 43 Cb 0.18 0.04 -0.05 0.00 -0.42 0.00 0.00 29.97 29.72 1b4a h ARG 43 CO -0.02 1.03 0.34 -0.44 -1.51 0.00 0.00 179.97 179.37 1b4a h ASP 44 N 0.40 0.50 -0.81 -3.80 3.32 -0.53 0.12 116.42 115.63 1b4a h ASP 44 Ca 0.02 0.03 0.06 0.00 0.02 0.00 0.00 57.03 57.16 1b4a h ASP 44 Cb 0.97 -0.07 -0.05 0.00 0.22 0.00 0.00 39.33 40.40 1b4a h ASP 44 CO 0.09 0.33 0.53 0.40 -1.72 0.00 0.00 179.24 178.87 1b4a h ILE 45 N 0.64 1.06 -0.06 0.35 2.04 -1.24 0.12 117.51 120.42 1b4a h ILE 45 Ca 0.27 -0.31 -0.16 0.00 1.00 0.00 0.00 64.86 65.66 1b4a h ILE 45 Cb 0.16 0.07 0.01 0.00 -0.74 0.00 0.00 36.82 36.32 1b4a h ILE 45 CO -0.17 0.17 -0.59 0.11 0.00 0.00 0.00 178.15 177.67 1b4a h LYS 46 N 0.91 0.50 -0.63 2.37 1.57 -1.21 -1.92 116.57 118.16 1b4a h LYS 46 Ca 0.34 -0.46 -0.02 0.00 -1.87 0.00 0.00 60.65 58.64 1b4a h LYS 46 Cb 0.18 0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.57 1b4a h LYS 46 CO -0.12 1.10 0.33 0.93 -0.57 0.00 0.00 179.45 181.12 1b4a h GLU 47 N 0.07 0.89 -0.00 3.15 5.08 -0.23 -1.84 114.58 121.70 1b4a h GLU 47 Ca -0.06 -0.11 0.00 0.00 -1.00 0.00 0.00 59.36 58.19 1b4a h GLU 47 Cb 1.26 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 30.34 1b4a h GLU 47 CO 0.12 0.69 -0.01 -1.33 -1.00 0.00 0.00 179.01 177.47 1b4a n MET 48 N -4.53 0.99 -3.93 2.33 2.81 0.37 -4.92 117.12 110.24 1b4a n MET 48 Ca 0.04 -0.18 -0.29 0.00 -1.81 0.00 0.00 57.70 55.46 1b4a n MET 48 Cb 0.10 -1.50 0.01 0.00 -0.71 0.00 0.00 33.22 31.13 1b4a n MET 48 CO 0.00 0.00 0.00 1.04 1.51 0.00 0.00 175.97 178.52 1b4a n GLN 49 N -0.84 -4.74 -1.47 0.03 6.02 -0.69 -4.66 117.38 111.02 1b4a n GLN 49 Ca 0.21 0.54 -0.34 0.00 -0.01 0.00 0.00 57.00 57.40 1b4a n GLN 49 Cb 0.19 -5.24 0.09 0.00 1.02 0.00 0.00 30.24 26.29 1b4a n GLN 49 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 1b4a s LEU 50 N -7.12 3.31 0.31 1.08 1.02 -0.77 -3.97 118.68 112.55 1b4a s LEU 50 Ca 0.46 2.26 0.05 0.00 0.02 0.00 0.00 54.13 56.92 1b4a s LEU 50 Cb -0.24 -4.58 -0.06 0.00 0.02 0.00 0.00 46.19 41.33 1b4a s LEU 50 CO 0.85 -2.16 0.01 0.68 0.02 0.00 0.00 176.35 175.75 1b4a s VAL 51 N -2.10 1.43 -0.26 -1.59 -7.23 -0.04 -4.89 120.40 105.71 1b4a s VAL 51 Ca 0.72 -2.04 -0.05 0.00 -1.81 0.00 0.00 61.98 58.80 1b4a s VAL 51 Cb -0.27 -2.67 0.01 0.00 0.56 0.00 0.00 36.38 34.01 1b4a s VAL 51 CO 0.45 -0.12 0.01 -0.54 -0.31 0.00 0.00 175.10 174.59 1b4a s LYS 52 N -3.81 3.12 0.03 4.82 -0.14 -1.26 -1.43 119.74 121.06 1b4a s LYS 52 Ca 0.33 -0.81 0.05 0.00 -1.36 0.00 0.00 55.97 54.18 1b4a s LYS 52 Cb 0.07 -3.17 -0.03 0.00 -1.68 0.00 0.00 37.83 33.01 1b4a s LYS 52 CO 0.14 -0.36 -0.11 0.14 -0.76 0.00 0.00 175.35 174.41 1b4a s VAL 53 N 1.45 3.33 0.38 3.17 -7.23 0.56 -4.88 120.40 117.19 1b4a s VAL 53 Ca 0.03 -0.96 -0.25 0.00 -1.81 0.00 0.00 61.98 58.99 1b4a s VAL 53 Cb -0.16 -2.45 -0.09 0.00 0.56 0.00 0.00 36.38 34.24 1b4a s VAL 53 CO -0.01 0.35 1.04 -2.16 -0.31 0.00 0.00 175.10 174.01 1b4a s PRO 54 N -1.51 4.27 0.41 4.82 0.04 -1.26 -0.62 135.00 141.15 1b4a s PRO 54 Ca 0.17 1.52 0.08 0.00 0.04 0.00 0.00 61.00 62.81 1b4a s PRO 54 Cb -0.11 -2.65 -0.01 0.00 0.04 0.00 0.00 34.50 31.78 1b4a s PRO 54 CO 0.07 -0.05 0.46 -1.64 0.04 0.00 0.00 177.00 175.89 1b4a s MET 55 N -2.32 2.71 0.17 4.56 -1.94 0.15 -4.90 119.30 117.73 1b4a s MET 55 Ca 0.55 -1.36 -0.16 0.00 -1.71 0.00 0.00 55.69 53.02 1b4a s MET 55 Cb -0.23 -2.58 0.12 0.00 2.01 0.00 0.00 34.83 34.16 1b4a s MET 55 CO 0.29 -0.19 1.69 0.00 -0.01 0.00 0.00 175.02 176.79 1b4a h ALA 56 N 0.86 0.37 0.00 3.03 0.00 -1.98 0.86 119.26 122.40 1b4a h ALA 56 Ca -0.41 0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.63 1b4a h ALA 56 Cb 1.27 0.24 0.00 0.00 0.00 0.00 0.00 17.79 19.30 1b4a h ALA 56 CO 0.52 -0.41 0.00 0.27 0.00 0.00 0.00 179.25 179.63 1b4a n ASN 57 N -5.23 0.00 0.00 0.00 0.23 -1.26 -4.82 115.26 104.18 1b4a n ASN 57 Ca 0.03 0.04 0.00 0.00 -0.53 0.00 0.00 54.58 54.12 1b4a n ASN 57 Cb 0.23 -0.15 0.00 0.00 -2.08 0.00 0.00 39.78 37.78 1b4a n ASN 57 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1b4a n GLY 58 N -0.80 3.34 3.84 4.83 0.00 0.30 -5.06 105.19 111.63 1b4a n GLY 58 Ca 0.03 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.73 1b4a n GLY 58 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1b4a s ARG 59 N -0.70 4.03 -0.12 1.61 0.52 -1.26 -4.56 118.95 118.47 1b4a s ARG 59 Ca 0.00 1.00 -0.09 0.00 -0.52 0.00 0.00 55.73 56.12 1b4a s ARG 59 Cb 0.00 -2.15 -0.04 0.00 0.52 0.00 0.00 34.95 33.28 1b4a s ARG 59 CO 0.00 -0.20 0.18 0.71 0.02 0.00 0.00 175.30 176.01 1b4a s TYR 60 N -2.50 3.59 0.16 -0.53 4.12 -1.26 0.33 117.35 121.26 1b4a s TYR 60 Ca 0.60 0.57 0.04 0.00 0.02 0.00 0.00 57.07 58.30 1b4a s TYR 60 Cb -0.10 -2.03 -0.05 0.00 -1.52 0.00 0.00 41.96 38.26 1b4a s TYR 60 CO 0.26 0.65 -0.09 -1.59 0.02 0.00 0.00 175.55 174.80 1b4a s LYS 61 N -0.79 1.11 0.85 -0.62 -2.85 0.21 -4.57 119.74 113.07 1b4a s LYS 61 Ca 0.15 -1.49 -0.11 0.00 -1.00 0.00 0.00 55.97 53.52 1b4a s LYS 61 Cb -0.13 -0.64 0.10 0.00 -2.06 0.00 0.00 37.83 35.10 1b4a s LYS 61 CO 0.05 0.06 1.09 0.71 0.10 0.00 0.00 175.35 177.35 1b4a s TYR 62 N -3.32 2.37 -0.08 1.78 2.02 0.90 -0.32 117.35 120.69 1b4a s TYR 62 Ca 0.19 1.40 -0.32 0.00 -0.37 0.00 0.00 57.07 57.97 1b4a s TYR 62 Cb 0.03 -3.12 0.13 0.00 -0.40 0.00 0.00 41.96 38.60 1b4a s TYR 62 CO 0.02 -2.21 1.34 0.45 -1.57 0.00 0.00 175.55 173.58 1b4a s SER 63 N -3.35 -0.04 0.54 2.29 0.15 -0.51 -4.76 113.70 108.00 1b4a s SER 63 Ca 0.63 -0.07 -0.19 0.00 0.70 0.00 0.00 55.95 57.02 1b4a s SER 63 Cb -0.18 0.10 -0.06 0.00 -1.71 0.00 0.00 66.02 64.17 1b4a s SER 63 CO 0.57 -0.18 1.07 -0.76 1.20 0.00 0.00 173.24 175.13 1b4a s LEU 64 N -2.84 3.71 0.47 3.45 1.43 -1.26 -0.86 118.68 122.77 1b4a s LEU 64 Ca 0.14 1.96 0.32 0.00 -1.03 0.00 0.00 54.13 55.52 1b4a s LEU 64 Cb 0.05 -4.56 1.67 0.00 0.03 0.00 0.00 46.19 43.38 1b4a s LEU 64 CO -0.05 -1.03 1.97 1.55 0.23 0.00 0.00 176.35 179.03 1b4a h PRO 65 N 1.10 0.00 -0.65 1.29 0.13 -1.83 -2.11 132.00 129.93 1b4a h PRO 65 Ca -0.49 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 1b4a h PRO 65 Cb 1.23 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.36 1b4a h PRO 65 CO 0.58 0.00 0.00 0.43 -0.23 0.00 0.00 178.00 178.78 1b4a n SER 66 N -2.65 2.20 -4.75 1.44 7.64 -1.26 -4.91 113.62 111.34 1b4a n SER 66 Ca -0.02 -2.21 -0.41 0.00 1.01 0.00 0.00 58.87 57.25 1b4a n SER 66 Cb 0.09 -0.43 -0.03 0.00 -1.01 0.00 0.00 64.21 62.83 1b4a n SER 66 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1b4a s ASP 67 N -0.53 6.98 0.53 6.43 -1.08 -0.79 -4.90 116.67 123.31 1b4a s ASP 67 Ca 0.18 2.41 0.25 0.00 -0.52 0.00 0.00 52.55 54.87 1b4a s ASP 67 Cb 0.13 -2.62 1.48 0.00 -1.46 0.00 0.00 42.92 40.45 1b4a s ASP 67 CO 0.08 -0.43 2.13 1.56 0.52 0.00 0.00 175.17 179.03 1b4a h GLN 68 N 4.60 0.00 0.00 4.34 7.50 -1.91 -1.94 115.11 127.69 1b4a h GLN 68 Ca -0.46 0.00 0.00 0.00 0.50 0.00 0.00 58.65 58.69 1b4a h GLN 68 Cb 1.22 0.00 0.00 0.00 0.05 0.00 0.00 27.48 28.75 1b4a h GLN 68 CO 0.72 0.08 0.00 0.54 -1.50 0.00 0.00 178.83 178.67 1b4a n ARG 69 N -3.93 0.15 -3.68 1.46 3.00 -1.26 -4.31 116.66 108.10 1b4a n ARG 69 Ca -0.02 0.19 -0.37 0.00 -0.01 0.00 0.00 57.85 57.63 1b4a n ARG 69 Cb 0.17 -1.70 -0.12 0.00 0.00 0.00 0.00 32.46 30.81 1b4a n ARG 69 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.63 177.75 1b4a s PHE 70 N -3.10 3.15 -1.12 -1.55 2.19 -0.73 -4.57 117.98 112.25 1b4a s PHE 70 Ca 0.10 -0.25 -0.13 0.00 0.33 0.00 0.00 56.93 56.99 1b4a s PHE 70 Cb 0.13 -2.31 -0.03 0.00 -1.31 0.00 0.00 43.02 39.50 1b4a s PHE 70 CO 0.52 -0.30 0.84 0.09 1.83 0.00 0.00 175.22 178.20 1b4a n ASN 71 N 4.99 -5.49 -0.34 6.13 4.13 -1.26 -4.79 115.26 118.62 1b4a n ASN 71 Ca -0.15 -0.86 -0.01 0.00 1.68 0.00 0.00 54.58 55.23 1b4a n ASN 71 Cb 0.51 -4.25 0.14 0.00 -1.54 0.00 0.00 39.78 34.65 1b4a n ASN 71 CO 0.00 0.00 0.00 1.55 0.28 0.00 0.00 177.26 179.09 1b4a h PRO 72 N -1.55 1.25 -0.11 3.52 0.14 -1.81 -2.32 132.00 131.12 1b4a h PRO 72 Ca -0.64 -0.08 0.00 0.00 0.14 0.00 0.00 66.00 65.43 1b4a h PRO 72 Cb 1.34 -0.28 -0.01 0.00 0.14 0.00 0.00 31.00 32.19 1b4a h PRO 72 CO 0.47 0.83 0.06 1.25 0.14 0.00 0.00 178.00 180.75 1b4a h LEU 73 N 1.29 0.09 -0.66 1.56 6.46 -1.92 0.15 115.31 122.29 1b4a h LEU 73 Ca 0.35 0.00 -0.01 0.00 -0.12 0.00 0.00 57.88 58.11 1b4a h LEU 73 Cb -0.14 -0.02 -0.03 0.00 -0.73 0.00 0.00 40.66 39.74 1b4a h LEU 73 CO -0.08 0.07 0.38 -0.61 -0.62 0.00 0.00 178.44 177.59 1b4a h GLN 74 N 0.13 0.91 -0.55 1.25 4.15 -1.91 -1.23 115.11 117.85 1b4a h GLN 74 Ca 0.04 -0.09 -0.04 0.00 0.77 0.00 0.00 58.65 59.33 1b4a h GLN 74 Cb 0.00 -0.18 -0.03 0.00 0.21 0.00 0.00 27.48 27.48 1b4a h GLN 74 CO -0.02 0.66 0.16 0.87 -1.93 0.00 0.00 178.83 178.57 1b4a h LYS 75 N 0.90 0.83 -0.13 1.69 1.57 -1.15 -1.73 116.57 118.54 1b4a h LYS 75 Ca 0.23 -0.15 -0.01 0.00 -1.87 0.00 0.00 60.65 58.85 1b4a h LYS 75 Cb 0.00 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.17 1b4a h LYS 75 CO -0.04 0.73 0.05 1.25 -0.57 0.00 0.00 179.45 180.87 1b4a h LEU 76 N 0.81 0.18 -0.23 2.94 6.46 -0.34 0.18 115.31 125.30 1b4a h LEU 76 Ca 0.18 -0.16 0.05 0.00 -0.12 0.00 0.00 57.88 57.83 1b4a h LEU 76 Cb 0.25 -0.05 -0.05 0.00 -0.73 0.00 0.00 40.66 40.09 1b4a h LEU 76 CO -0.01 0.29 -0.08 0.50 -0.62 0.00 0.00 178.44 178.52 1b4a h LYS 77 N 0.06 -0.03 -0.76 1.25 3.11 -0.94 0.14 116.57 119.40 1b4a h LYS 77 Ca 0.04 0.00 -0.05 0.00 -2.81 0.00 0.00 60.65 57.84 1b4a h LYS 77 Cb 0.16 0.01 -0.03 0.00 -1.00 0.00 0.00 32.23 31.37 1b4a h LYS 77 CO -0.00 -0.02 0.29 0.00 -2.81 0.00 0.00 179.45 176.90 1b4a h ARG 78 N -0.04 1.15 -0.18 1.90 3.08 -1.18 -2.46 114.38 116.65 1b4a h ARG 78 Ca 0.12 -0.22 -0.04 0.00 0.07 0.00 0.00 59.98 59.91 1b4a h ARG 78 Cb 0.21 -0.18 -0.01 0.00 0.08 0.00 0.00 29.97 30.08 1b4a h ARG 78 CO -0.26 0.94 -0.06 0.00 -1.07 0.00 0.00 179.97 179.53 1b4a h ALA 79 N 1.15 0.25 -0.09 0.04 0.00 -0.42 -3.03 119.26 117.15 1b4a h ALA 79 Ca 0.25 -0.26 0.02 0.00 0.00 0.00 0.00 54.91 54.93 1b4a h ALA 79 Cb 0.24 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 1b4a h ALA 79 CO -0.02 0.03 -0.04 -0.07 0.00 0.00 0.00 179.25 179.16 1b4a h LEU 80 N 0.06 -0.13 -2.42 0.00 3.38 -0.68 0.10 115.31 115.62 1b4a h LEU 80 Ca 0.04 0.03 0.02 0.00 0.09 0.00 0.00 57.88 58.07 1b4a h LEU 80 Cb 0.51 0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.33 1b4a h LEU 80 CO 0.02 -0.05 0.12 0.58 0.09 0.00 0.00 178.44 179.20 1b4a h VAL 81 N -0.03 0.34 0.06 1.22 2.07 -1.48 0.13 116.25 118.56 1b4a h VAL 81 Ca 0.05 0.00 -0.31 0.00 0.82 0.00 0.00 66.70 67.26 1b4a h VAL 81 Cb 0.10 0.89 -0.03 0.00 -1.52 0.00 0.00 31.29 30.73 1b4a h VAL 81 CO -0.11 0.00 -1.73 0.47 0.02 0.00 0.00 177.57 176.22 1b4a n ASP 82 N -3.57 1.99 -0.00 0.57 10.43 -0.64 -4.67 116.55 120.66 1b4a n ASP 82 Ca -0.01 0.30 0.07 0.00 2.57 0.00 0.00 54.79 57.72 1b4a n ASP 82 Cb 0.22 -0.89 -0.09 0.00 1.84 0.00 0.00 41.12 42.20 1b4a n ASP 82 CO 0.00 0.00 0.00 1.33 -1.07 0.00 0.00 177.20 177.46 1b4a n VAL 83 N -3.94 0.00 -1.67 2.53 0.24 -0.07 -4.94 118.33 110.48 1b4a n VAL 83 Ca -0.34 -0.23 -0.42 0.00 -2.04 0.00 0.00 64.34 61.31 1b4a n VAL 83 Cb 0.87 0.68 0.00 0.00 -1.47 0.00 0.00 33.84 33.93 1b4a n VAL 83 CO 0.00 0.00 0.00 0.33 -2.14 0.00 0.00 176.83 175.02 1b4a n PHE 84 N -1.60 1.91 0.03 6.34 7.35 0.46 -1.03 117.46 130.92 1b4a n PHE 84 Ca 0.01 0.54 0.00 0.00 -0.76 0.00 0.00 57.45 57.24 1b4a n PHE 84 Cb 0.28 -2.35 0.00 0.00 0.35 0.00 0.00 39.48 37.77 1b4a n PHE 84 CO 0.00 0.00 0.00 -0.89 -0.76 0.00 0.00 176.76 175.11 1b4a n ILE 85 N -0.08 0.20 -3.55 -2.13 5.41 -0.41 -4.82 119.36 113.98 1b4a n ILE 85 Ca 0.07 0.06 -0.15 0.00 1.00 0.00 0.00 62.75 63.74 1b4a n ILE 85 Cb 0.38 -1.01 -0.05 0.00 -0.71 0.00 0.00 39.64 38.25 1b4a n ILE 85 CO 0.00 0.00 0.00 -0.75 0.00 0.00 0.00 176.55 175.80 1b4a s LYS 86 N -2.00 1.05 -0.04 0.38 2.20 -1.09 -5.01 119.74 115.24 1b4a s LYS 86 Ca 0.00 -0.14 0.00 0.00 -0.36 0.00 0.00 55.97 55.48 1b4a s LYS 86 Cb 0.00 0.48 0.03 0.00 -1.51 0.00 0.00 37.83 36.83 1b4a s LYS 86 CO 0.00 -0.37 -0.00 -1.17 -0.36 0.00 0.00 175.35 173.44 1b4a s LEU 87 N -1.83 1.11 0.29 5.43 2.96 -1.26 -0.38 118.68 124.99 1b4a s LEU 87 Ca -0.06 -0.04 0.04 0.00 -0.22 0.00 0.00 54.13 53.84 1b4a s LEU 87 Cb -0.01 -0.27 -0.04 0.00 0.50 0.00 0.00 46.19 46.37 1b4a s LEU 87 CO 0.00 -0.11 0.19 -0.62 -1.32 0.00 0.00 176.35 174.49 1b4a s ASP 88 N 1.12 1.33 -0.12 3.68 3.68 -0.41 -5.00 116.67 120.96 1b4a s ASP 88 Ca -0.08 -1.59 -0.33 0.00 2.13 0.00 0.00 52.55 52.68 1b4a s ASP 88 Cb -0.13 0.44 0.14 0.00 -1.45 0.00 0.00 42.92 41.92 1b4a s ASP 88 CO -0.02 -0.93 1.39 -0.83 0.13 0.00 0.00 175.17 174.91 1b4a s GLY 89 N -3.34 -0.43 -0.16 2.66 0.00 -1.26 -0.16 107.32 104.64 1b4a s GLY 89 Ca 0.37 1.10 -0.12 0.00 0.00 0.00 0.00 44.72 46.07 1b4a s GLY 89 CO 0.19 0.26 0.42 -0.51 0.00 0.00 0.00 173.10 173.46 1b4a s THR 90 N -2.12 -0.01 0.00 0.90 -4.23 -0.76 -5.01 115.64 104.41 1b4a s THR 90 Ca 0.14 0.04 0.00 0.00 -1.18 0.00 0.00 61.69 60.69 1b4a s THR 90 Cb 0.05 -0.60 0.00 0.00 1.34 0.00 0.00 72.50 73.29 1b4a s THR 90 CO -0.05 0.02 0.00 0.61 -0.54 0.00 0.00 174.62 174.65 1b4a n GLY 91 N 3.50 3.86 1.54 3.99 0.00 -1.26 -1.36 105.19 115.47 1b4a n GLY 91 Ca -0.18 0.06 0.10 0.00 0.00 0.00 0.00 46.02 45.99 1b4a n GLY 91 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1b4a n ASN 92 N 6.55 4.56 -4.56 1.61 6.94 -1.26 -4.32 115.26 124.79 1b4a n ASN 92 Ca 0.00 -2.36 -0.31 0.00 -0.02 0.00 0.00 54.58 51.88 1b4a n ASN 92 Cb 0.00 -0.56 -0.11 0.00 -2.36 0.00 0.00 39.78 36.75 1b4a n ASN 92 CO 0.00 0.00 0.00 -0.76 -1.03 0.00 0.00 177.26 175.47 1b4a s LEU 93 N -1.67 3.00 -0.06 -4.53 1.43 -0.47 -1.43 118.68 114.96 1b4a s LEU 93 Ca 0.50 -0.24 0.02 0.00 -1.03 0.00 0.00 54.13 53.38 1b4a s LEU 93 Cb 0.31 -1.74 0.01 0.00 0.03 0.00 0.00 46.19 44.80 1b4a s LEU 93 CO 0.26 0.27 -0.11 -0.76 0.23 0.00 0.00 176.35 176.24 1b4a s LEU 94 N -1.50 1.59 -0.28 1.79 1.43 -0.48 -1.82 118.68 119.41 1b4a s LEU 94 Ca 0.17 -0.26 -0.04 0.00 -1.03 0.00 0.00 54.13 52.96 1b4a s LEU 94 Cb -0.11 -0.74 0.02 0.00 0.03 0.00 0.00 46.19 45.39 1b4a s LEU 94 CO 0.08 0.02 0.02 -0.69 0.23 0.00 0.00 176.35 176.01 1b4a s VAL 95 N 0.68 3.43 -0.18 -1.59 1.01 0.78 -0.25 120.40 124.28 1b4a s VAL 95 Ca -0.14 -0.95 -0.05 0.00 0.00 0.00 0.00 61.98 60.84 1b4a s VAL 95 Cb -0.15 -2.81 -0.03 0.00 0.00 0.00 0.00 36.38 33.39 1b4a s VAL 95 CO 0.03 0.07 0.00 -0.22 0.00 0.00 0.00 175.10 174.98 1b4a s LEU 96 N 1.39 3.38 -0.15 3.92 2.96 -0.27 -1.29 118.68 128.63 1b4a s LEU 96 Ca 0.00 -0.12 -0.06 0.00 -0.22 0.00 0.00 54.13 53.73 1b4a s LEU 96 Cb -0.18 -1.84 -0.04 0.00 0.50 0.00 0.00 46.19 44.63 1b4a s LEU 96 CO -0.00 0.12 0.07 -0.60 -1.32 0.00 0.00 176.35 174.62 1b4a s ARG 97 N 0.67 3.66 0.38 1.98 6.06 0.49 -0.86 118.95 131.32 1b4a s ARG 97 Ca -0.00 -0.30 0.04 0.00 -2.50 0.00 0.00 55.73 52.96 1b4a s ARG 97 Cb -0.14 -3.13 -0.03 0.00 0.06 0.00 0.00 34.95 31.71 1b4a s ARG 97 CO 0.02 0.48 0.11 0.95 -2.50 0.00 0.00 175.30 174.37 1b4a s THR 98 N -0.22 0.71 0.69 4.11 -4.23 -0.11 -1.28 115.64 115.31 1b4a s THR 98 Ca 0.08 -2.00 -0.16 0.00 -1.18 0.00 0.00 61.69 58.43 1b4a s THR 98 Cb -0.12 -2.45 0.02 0.00 1.34 0.00 0.00 72.50 71.28 1b4a s THR 98 CO 0.01 0.00 1.23 -0.76 -0.54 0.00 0.00 174.62 174.56 1b4a s LEU 99 N -3.56 3.42 0.10 4.79 1.43 -0.19 -4.78 118.68 119.89 1b4a s LEU 99 Ca 0.27 2.42 -0.36 0.00 -1.03 0.00 0.00 54.13 55.43 1b4a s LEU 99 Cb 0.04 -4.60 -0.16 0.00 0.03 0.00 0.00 46.19 41.50 1b4a s LEU 99 CO 0.15 -2.11 1.32 -0.81 0.23 0.00 0.00 176.35 175.13 1b4a n PRO 100 N -2.38 1.18 -1.72 1.29 -0.04 -1.26 -2.42 135.00 129.66 1b4a n PRO 100 Ca 0.14 0.43 -0.10 0.00 -0.04 0.00 0.00 63.50 63.93 1b4a n PRO 100 Cb 0.50 -2.05 -0.02 0.00 -0.04 0.00 0.00 33.50 31.88 1b4a n PRO 100 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1b4a n GLY 101 N 2.48 0.57 0.04 0.55 0.00 -0.64 -4.91 105.19 103.28 1b4a n GLY 101 Ca 0.18 -0.53 0.01 0.00 0.00 0.00 0.00 46.02 45.68 1b4a n GLY 101 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1b4a n ASN 102 N 0.28 0.44 -0.13 1.61 3.02 -1.02 -4.72 115.26 114.75 1b4a n ASN 102 Ca -0.11 -0.72 -0.05 0.00 -0.03 0.00 0.00 54.58 53.67 1b4a n ASN 102 Cb 0.45 0.73 0.03 0.00 -0.61 0.00 0.00 39.78 40.38 1b4a n ASN 102 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1b4a h ALA 103 N 0.46 0.50 -0.29 5.41 0.00 -1.72 -2.89 119.26 120.73 1b4a h ALA 103 Ca 0.00 0.04 0.05 0.00 0.00 0.00 0.00 54.91 55.00 1b4a h ALA 103 Cb 0.09 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.83 1b4a h ALA 103 CO 0.00 -0.21 0.01 1.25 0.00 0.00 0.00 179.25 180.30 1b4a h HIS 104 N 0.35 0.01 -0.43 0.00 -0.00 -1.80 -1.78 115.15 111.50 1b4a h HIS 104 Ca 0.19 0.02 0.08 0.00 -0.00 0.00 0.00 60.37 60.65 1b4a h HIS 104 Cb 0.14 0.04 -0.07 0.00 -0.00 0.00 0.00 27.41 27.52 1b4a h HIS 104 CO -0.13 -0.03 0.01 0.00 -0.00 0.00 0.00 177.93 177.78 1b4a h ALA 105 N 1.24 0.41 -0.66 5.26 0.00 -1.83 -1.08 119.26 122.59 1b4a h ALA 105 Ca 0.14 0.12 -0.05 0.00 0.00 0.00 0.00 54.91 55.11 1b4a h ALA 105 Cb 0.18 0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.13 1b4a h ALA 105 CO -0.22 -0.38 0.20 0.82 0.00 0.00 0.00 179.25 179.67 1b4a h ILE 106 N 0.13 1.25 -0.94 0.00 5.03 -1.39 -2.43 117.51 119.16 1b4a h ILE 106 Ca 0.21 -0.87 -0.00 0.00 -0.12 0.00 0.00 64.86 64.08 1b4a h ILE 106 Cb 0.30 0.53 -0.05 0.00 -3.03 0.00 0.00 36.82 34.57 1b4a h ILE 106 CO -0.34 0.33 0.58 1.23 -0.68 0.00 0.00 178.15 179.28 1b4a h GLY 107 N 1.06 1.35 0.85 5.37 0.00 -0.35 0.26 103.07 111.61 1b4a h GLY 107 Ca 0.22 -0.55 -0.04 0.00 0.00 0.00 0.00 47.33 46.96 1b4a h GLY 107 CO -0.01 0.53 0.01 -2.08 0.00 0.00 0.00 176.54 175.00 1b4a h VAL 108 N 1.29 1.25 -0.44 4.60 2.07 -0.98 -1.14 116.25 122.89 1b4a h VAL 108 Ca 0.34 -0.87 0.01 0.00 0.82 0.00 0.00 66.70 67.00 1b4a h VAL 108 Cb -0.08 1.34 -0.02 0.00 -1.52 0.00 0.00 31.29 31.01 1b4a h VAL 108 CO -0.07 0.27 0.29 -0.07 0.02 0.00 0.00 177.57 178.02 1b4a h LEU 109 N 0.21 0.51 -0.92 2.57 3.38 -1.06 0.13 115.31 120.13 1b4a h LEU 109 Ca 0.07 -0.01 0.03 0.00 0.09 0.00 0.00 57.88 58.06 1b4a h LEU 109 Cb 0.39 -0.13 -0.05 0.00 0.09 0.00 0.00 40.66 40.96 1b4a h LEU 109 CO 0.01 0.37 0.60 -0.07 0.09 0.00 0.00 178.44 179.44 1b4a h LEU 110 N 0.60 1.00 -0.77 1.67 4.07 -0.89 -1.71 115.31 119.28 1b4a h LEU 110 Ca 0.16 -0.01 -0.02 0.00 0.08 0.00 0.00 57.88 58.09 1b4a h LEU 110 Cb -0.07 -0.23 -0.04 0.00 1.08 0.00 0.00 40.66 41.41 1b4a h LEU 110 CO -0.04 0.69 0.39 0.44 -1.08 0.00 0.00 178.44 178.84 1b4a h ASP 111 N 1.17 1.00 0.75 -0.43 5.19 -0.31 -2.62 116.42 121.16 1b4a h ASP 111 Ca 0.36 -0.12 -0.07 0.00 -0.62 0.00 0.00 57.03 56.58 1b4a h ASP 111 Cb -0.01 -0.26 -0.01 0.00 0.18 0.00 0.00 39.33 39.23 1b4a h ASP 111 CO -0.12 0.84 -0.32 0.78 -3.12 0.00 0.00 179.24 177.30 1b4a h ASN 112 N 1.08 0.00 0.58 6.45 2.35 -0.28 -2.78 115.58 122.98 1b4a h ASN 112 Ca 0.27 0.00 -0.04 0.00 -0.55 0.00 0.00 56.30 55.98 1b4a h ASN 112 Cb 0.09 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.46 1b4a h ASN 112 CO -0.04 0.32 -0.18 -0.07 -1.65 0.00 0.00 177.43 175.81 1b4a h LEU 113 N 0.00 0.00 -3.08 1.61 -0.00 -0.94 -3.47 115.31 109.42 1b4a h LEU 113 Ca -0.00 0.00 -0.49 0.00 -0.00 0.00 0.00 57.88 57.39 1b4a h LEU 113 Cb 0.78 0.00 0.03 0.00 -0.00 0.00 0.00 40.66 41.47 1b4a h LEU 113 CO 0.04 0.18 -0.95 -0.67 -0.00 0.00 0.00 178.44 177.05 1b4a n ASP 114 N -3.57 -3.89 -4.75 -0.43 2.03 -1.05 -4.94 116.55 99.95 1b4a n ASP 114 Ca -0.01 -1.09 -0.40 0.00 0.52 0.00 0.00 54.79 53.81 1b4a n ASP 114 Cb 0.33 -2.89 -0.05 0.00 -0.72 0.00 0.00 41.12 37.79 1b4a n ASP 114 CO 0.00 0.00 0.00 0.26 -1.92 0.00 0.00 177.20 175.54 1b4a s TRP 115 N -3.60 3.85 0.45 -0.67 0.51 -1.26 -4.94 118.94 113.27 1b4a s TRP 115 Ca 0.37 1.70 0.13 0.00 -2.12 0.00 0.00 56.10 56.18 1b4a s TRP 115 Cb -0.15 -2.92 1.03 0.00 -0.81 0.00 0.00 33.47 30.62 1b4a s TRP 115 CO 0.90 0.34 2.04 -0.44 -0.51 0.00 0.00 176.95 179.28 1b4a h ASP 116 N 5.06 0.12 0.68 2.95 5.19 -2.01 -2.40 116.42 126.02 1b4a h ASP 116 Ca -0.44 -0.01 -0.02 0.00 -0.62 0.00 0.00 57.03 55.93 1b4a h ASP 116 Cb 1.21 -0.03 -0.00 0.00 0.18 0.00 0.00 39.33 40.68 1b4a h ASP 116 CO 0.70 0.18 -0.11 -0.33 -3.12 0.00 0.00 179.24 176.56 1b4a h GLU 117 N 0.14 0.00 -4.71 3.56 3.07 -1.94 -3.42 114.58 111.28 1b4a h GLU 117 Ca 0.03 0.00 -0.69 0.00 -0.50 0.00 0.00 59.36 58.21 1b4a h GLU 117 Cb 0.15 0.00 -0.23 0.00 -0.84 0.00 0.00 28.75 27.84 1b4a h GLU 117 CO 0.01 0.11 -0.53 0.42 -1.40 0.00 0.00 179.01 177.62 1b4a s ILE 118 N -3.88 4.68 0.10 3.13 1.01 -0.90 -0.86 121.20 124.48 1b4a s ILE 118 Ca -0.01 -0.54 -0.15 0.00 0.00 0.00 0.00 60.65 59.95 1b4a s ILE 118 Cb 0.11 -3.46 -0.09 0.00 0.01 0.00 0.00 42.46 39.03 1b4a s ILE 118 CO 0.57 -0.04 1.42 0.58 0.00 0.00 0.00 174.94 177.47 1b4a h VAL 119 N 5.71 1.30 -1.45 2.92 2.07 -0.89 -3.44 116.25 122.47 1b4a h VAL 119 Ca -0.30 -1.43 0.40 0.00 0.82 0.00 0.00 66.70 66.19 1b4a h VAL 119 Cb 1.13 1.58 -0.11 0.00 -1.52 0.00 0.00 31.29 32.37 1b4a h VAL 119 CO 0.64 0.46 0.99 -0.83 0.02 0.00 0.00 177.57 178.85 1b4a s GLY 120 N -3.65 -0.38 -0.01 2.17 0.00 -1.04 -5.04 107.32 99.38 1b4a s GLY 120 Ca -0.12 0.61 -0.01 0.00 0.00 0.00 0.00 44.72 45.20 1b4a s GLY 120 CO 0.82 2.99 0.02 -0.51 0.00 0.00 0.00 173.10 176.43 1b4a s THR 121 N -2.03 0.01 -0.18 0.90 -4.23 -1.26 -0.99 115.64 107.87 1b4a s THR 121 Ca 0.22 -0.11 0.00 0.00 -1.18 0.00 0.00 61.69 60.63 1b4a s THR 121 Cb 0.04 -0.08 0.01 0.00 1.34 0.00 0.00 72.50 73.82 1b4a s THR 121 CO -0.05 -0.06 -0.17 -0.63 -0.54 0.00 0.00 174.62 173.18 1b4a s ILE 122 N -0.16 2.40 -0.02 2.99 -1.09 -0.18 -4.97 121.20 120.16 1b4a s ILE 122 Ca -0.02 -0.84 0.03 0.00 -2.23 0.00 0.00 60.65 57.59 1b4a s ILE 122 Cb -0.01 -2.02 -0.03 0.00 -1.58 0.00 0.00 42.46 38.81 1b4a s ILE 122 CO -0.00 0.52 -0.07 0.00 -1.23 0.00 0.00 174.94 174.15 1b4a n GLY 124 N 1.80 1.59 0.10 0.00 0.00 0.30 -4.91 105.19 104.07 1b4a n GLY 124 Ca -0.16 -0.34 -0.19 0.00 0.00 0.00 0.00 46.02 45.32 1b4a n GLY 124 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1b4a n ASP 125 N 0.00 1.88 0.00 1.61 2.03 -1.26 -4.26 116.55 116.54 1b4a n ASP 125 Ca 0.00 0.44 0.00 0.00 0.52 0.00 0.00 54.79 55.75 1b4a n ASP 125 Cb 0.00 -0.90 0.00 0.00 -0.72 0.00 0.00 41.12 39.50 1b4a n ASP 125 CO 0.00 0.00 0.00 -0.90 -1.92 0.00 0.00 177.20 174.38 1b4a n ASP 126 N -4.43 1.36 -4.25 1.67 5.75 -1.26 -1.63 116.55 113.76 1b4a n ASP 126 Ca -0.31 -1.63 -0.25 0.00 -0.01 0.00 0.00 54.79 52.58 1b4a n ASP 126 Cb 0.64 0.00 -0.14 0.00 -1.03 0.00 0.00 41.12 40.59 1b4a n ASP 126 CO 0.00 0.00 0.00 -0.89 -0.11 0.00 0.00 177.20 176.20 1b4a s THR 127 N -0.63 1.65 -0.14 2.12 2.01 -1.26 -0.94 115.64 118.45 1b4a s THR 127 Ca 0.00 -1.20 -0.03 0.00 0.31 0.00 0.00 61.69 60.77 1b4a s THR 127 Cb 0.00 -1.44 0.05 0.00 0.01 0.00 0.00 72.50 71.12 1b4a s THR 127 CO 0.00 0.20 0.04 0.00 -0.69 0.00 0.00 174.62 174.17 1b4a s LEU 129 N 1.99 4.11 -0.31 0.00 2.96 0.18 -1.11 118.68 126.49 1b4a s LEU 129 Ca 0.02 0.47 -0.08 0.00 -0.22 0.00 0.00 54.13 54.32 1b4a s LEU 129 Cb -0.15 -2.53 0.01 0.00 0.50 0.00 0.00 46.19 44.02 1b4a s LEU 129 CO -0.07 -0.14 0.11 -0.63 -1.32 0.00 0.00 176.35 174.30 1b4a s ILE 130 N 1.68 4.17 -0.29 6.68 1.01 0.65 -1.01 121.20 134.10 1b4a s ILE 130 Ca 0.19 -0.67 -0.14 0.00 0.00 0.00 0.00 60.65 60.02 1b4a s ILE 130 Cb -0.15 -3.18 -0.03 0.00 0.01 0.00 0.00 42.46 39.11 1b4a s ILE 130 CO 0.09 0.02 0.34 -0.63 0.00 0.00 0.00 174.94 174.76 1b4a s ILE 131 N 1.53 5.19 0.22 2.92 1.01 -0.16 -1.38 121.20 130.52 1b4a s ILE 131 Ca 0.03 0.35 0.06 0.00 0.00 0.00 0.00 60.65 61.09 1b4a s ILE 131 Cb -0.18 -3.71 -0.04 0.00 0.01 0.00 0.00 42.46 38.55 1b4a s ILE 131 CO 0.04 0.09 0.17 0.00 0.00 0.00 0.00 174.94 175.24 1b4a h ARG 133 N 1.86 -0.19 -4.08 0.00 3.08 -1.28 -3.44 114.38 110.32 1b4a h ARG 133 Ca -0.48 0.01 -0.14 0.00 0.07 0.00 0.00 59.98 59.44 1b4a h ARG 133 Cb 1.22 0.04 -0.12 0.00 0.08 0.00 0.00 29.97 31.20 1b4a h ARG 133 CO 0.62 -0.13 -0.37 0.95 -1.07 0.00 0.00 179.97 179.97 1b4a s THR 134 N -6.06 0.01 0.36 2.04 -4.23 -1.26 -5.03 115.64 101.48 1b4a s THR 134 Ca -0.15 -1.65 0.05 0.00 -1.18 0.00 0.00 61.69 58.76 1b4a s THR 134 Cb 0.14 -2.25 0.28 0.00 1.34 0.00 0.00 72.50 72.01 1b4a s THR 134 CO 0.69 -0.07 1.98 -0.65 -0.54 0.00 0.00 174.62 176.03 1b4a h PRO 135 N 2.47 0.76 -0.63 3.99 0.11 -1.88 -0.97 132.00 135.85 1b4a h PRO 135 Ca -0.31 -0.05 -0.05 0.00 0.11 0.00 0.00 66.00 65.70 1b4a h PRO 135 Cb 1.24 -0.17 -0.03 0.00 0.11 0.00 0.00 31.00 32.16 1b4a h PRO 135 CO 0.45 0.50 0.18 -0.22 -0.21 0.00 0.00 178.00 178.70 1b4a h LYS 136 N 0.78 0.99 -0.00 1.05 3.64 -1.97 -1.95 116.57 119.12 1b4a h LYS 136 Ca 0.28 -0.22 -0.11 0.00 -1.27 0.00 0.00 60.65 59.33 1b4a h LYS 136 Cb 0.13 -0.14 -0.02 0.00 -0.41 0.00 0.00 32.23 31.80 1b4a h LYS 136 CO -0.08 0.88 -0.51 -0.44 -2.27 0.00 0.00 179.45 177.03 1b4a h ASP 137 N 0.91 0.00 -0.49 4.20 3.45 -1.71 -2.33 116.42 120.46 1b4a h ASP 137 Ca 0.20 -0.00 -0.07 0.00 0.43 0.00 0.00 57.03 57.59 1b4a h ASP 137 Cb 0.32 -0.00 -0.02 0.00 -0.56 0.00 0.00 39.33 39.07 1b4a h ASP 137 CO -0.00 0.51 0.03 0.00 -1.57 0.00 0.00 179.24 178.20 1b4a h ALA 138 N 1.49 0.66 -0.39 3.45 0.00 -0.72 -1.13 119.26 122.61 1b4a h ALA 138 Ca -0.01 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.62 1b4a h ALA 138 Cb 0.90 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.49 1b4a h ALA 138 CO 0.07 0.44 0.18 -0.22 0.00 0.00 0.00 179.25 179.72 1b4a h LYS 139 N 0.71 0.56 -0.18 0.00 3.64 -1.18 -0.85 116.57 119.26 1b4a h LYS 139 Ca 0.14 -0.08 0.05 0.00 -1.27 0.00 0.00 60.65 59.48 1b4a h LYS 139 Cb 0.47 -0.10 -0.05 0.00 -0.41 0.00 0.00 32.23 32.15 1b4a h LYS 139 CO 0.02 0.50 -0.12 -0.22 -2.27 0.00 0.00 179.45 177.36 1b4a h LYS 140 N 0.49 -0.11 -0.76 1.90 3.64 -1.18 -1.55 116.57 119.01 1b4a h LYS 140 Ca 0.13 0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.51 1b4a h LYS 140 Cb 0.12 0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 31.93 1b4a h LYS 140 CO -0.02 -0.07 0.44 0.28 -2.27 0.00 0.00 179.45 177.82 1b4a h VAL 141 N -0.11 1.22 -0.14 2.00 2.07 -1.03 -1.92 116.25 118.35 1b4a h VAL 141 Ca 0.11 -0.50 0.01 0.00 0.82 0.00 0.00 66.70 67.13 1b4a h VAL 141 Cb 0.27 0.18 -0.01 0.00 -1.52 0.00 0.00 31.29 30.21 1b4a h VAL 141 CO -0.25 0.23 0.05 -1.28 0.02 0.00 0.00 177.57 176.34 1b4a h SER 142 N 1.04 0.07 -0.22 0.57 0.87 -0.66 -0.41 113.55 114.81 1b4a h SER 142 Ca 0.27 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.84 1b4a h SER 142 Cb -0.01 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 61.94 1b4a h SER 142 CO -0.05 0.06 0.14 0.78 -0.53 0.00 0.00 176.83 177.23 1b4a h ASN 143 N 0.12 0.25 -0.66 6.23 -0.26 -1.15 -0.45 115.58 119.66 1b4a h ASN 143 Ca 0.06 -0.01 0.09 0.00 -0.56 0.00 0.00 56.30 55.87 1b4a h ASN 143 Cb 0.03 -0.06 -0.07 0.00 -1.06 0.00 0.00 38.32 37.16 1b4a h ASN 143 CO -0.05 0.19 0.31 -0.61 -1.06 0.00 0.00 177.43 176.20 1b4a h GLN 144 N 0.29 0.52 -0.15 0.81 -0.00 -1.04 -0.57 115.11 114.96 1b4a h GLN 144 Ca 0.08 -0.03 -0.04 0.00 -0.00 0.00 0.00 58.65 58.66 1b4a h GLN 144 Cb -0.03 -0.12 -0.00 0.00 0.00 0.00 0.00 27.48 27.33 1b4a h GLN 144 CO -0.02 0.34 -0.06 -0.07 0.00 0.00 0.00 178.83 179.03 1b4a h LEU 145 N 0.53 0.31 -1.35 -2.39 3.38 -0.65 -3.15 115.31 111.98 1b4a h LEU 145 Ca 0.32 -0.40 -0.07 0.00 0.09 0.00 0.00 57.88 57.83 1b4a h LEU 145 Cb 0.34 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 41.00 1b4a h LEU 145 CO -0.27 0.63 -0.30 -0.07 0.09 0.00 0.00 178.44 178.53 1b4a h LEU 146 N -0.03 0.04 0.00 1.67 3.38 -0.83 -2.11 115.31 117.44 1b4a h LEU 146 Ca 0.03 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.99 1b4a h LEU 146 Cb 0.51 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.25 1b4a h LEU 146 CO 0.02 0.34 0.00 -1.54 0.09 0.00 0.00 178.44 177.35 1b4a n SER 147 N -4.17 0.00 0.04 -0.43 3.41 -0.25 -1.88 113.62 110.34 1b4a n SER 147 Ca -0.02 0.32 0.12 0.00 -0.26 0.00 0.00 58.87 59.03 1b4a n SER 147 Cb 0.35 -0.42 0.26 0.00 -0.26 0.00 0.00 64.21 64.14 1b4a n SER 147 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 1b4a n MET 148 N -1.42 0.17 0.00 4.33 2.81 -0.79 -5.09 117.12 117.12 1b4a n MET 148 Ca 0.06 0.06 0.12 0.00 -1.81 0.00 0.00 57.70 56.13 1b4a n MET 148 Cb 0.19 -1.61 0.71 0.00 -0.71 0.00 0.00 33.22 31.80 1b4a n MET 148 CO 0.00 0.00 0.00 1.28 1.51 0.00 0.00 175.97 178.76