#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 -0.05 -0.31 1.61 7.50 -2.06 0.37 115.11 122.17 1b4a h GLN 5 Ca 0.00 0.00 -0.06 0.00 0.50 0.00 0.00 58.65 59.09 1b4a h GLN 5 Cb 0.00 0.01 -0.01 0.00 0.05 0.00 0.00 27.48 27.53 1b4a h GLN 5 CO 0.00 -0.03 -0.05 -0.09 -1.50 0.00 0.00 178.83 177.16 1b4a h ARG 6 N -0.05 0.58 -0.12 1.46 2.43 -2.04 -2.10 114.38 114.54 1b4a h ARG 6 Ca 0.33 -0.21 -0.04 0.00 -0.81 0.00 0.00 59.98 59.25 1b4a h ARG 6 Cb 0.59 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.09 1b4a h ARG 6 CO -0.84 0.75 -0.11 0.45 -1.51 0.00 0.00 179.97 178.71 1b4a h HIS 7 N 0.36 0.19 -0.22 2.20 3.86 -1.73 -1.76 115.15 118.06 1b4a h HIS 7 Ca 0.08 -0.02 -0.14 0.00 -1.16 0.00 0.00 60.37 59.13 1b4a h HIS 7 Cb 0.52 -0.05 -0.01 0.00 1.06 0.00 0.00 27.41 28.93 1b4a h HIS 7 CO 0.05 0.29 -0.46 0.82 0.86 0.00 0.00 177.93 179.48 1b4a h ILE 8 N 0.18 1.31 -0.21 2.45 2.04 -0.07 -2.75 117.51 120.45 1b4a h ILE 8 Ca 0.04 -1.67 -0.15 0.00 1.00 0.00 0.00 64.86 64.08 1b4a h ILE 8 Cb 0.30 1.65 -0.01 0.00 -0.74 0.00 0.00 36.82 38.02 1b4a h ILE 8 CO 0.02 0.52 -0.50 0.50 0.00 0.00 0.00 178.15 178.69 1b4a h LYS 9 N 0.45 0.58 -0.09 2.37 3.11 -0.87 -2.85 116.57 119.27 1b4a h LYS 9 Ca 0.03 -0.34 -0.06 0.00 -2.81 0.00 0.00 60.65 57.46 1b4a h LYS 9 Cb 0.98 0.03 -0.01 0.00 -1.00 0.00 0.00 32.23 32.23 1b4a h LYS 9 CO 0.09 0.95 -0.24 0.82 -2.81 0.00 0.00 179.45 178.26 1b4a h ILE 10 N 0.45 1.21 -0.23 2.00 2.04 -1.22 -0.73 117.51 121.04 1b4a h ILE 10 Ca 0.02 -1.00 -0.00 0.00 1.00 0.00 0.00 64.86 64.88 1b4a h ILE 10 Cb 1.04 1.41 -0.01 0.00 -0.74 0.00 0.00 36.82 38.52 1b4a h ILE 10 CO 0.10 0.30 0.13 0.03 0.00 0.00 0.00 178.15 178.71 1b4a h ARG 11 N 0.15 0.32 -0.18 2.37 3.08 -1.25 -1.34 114.38 117.52 1b4a h ARG 11 Ca 0.02 -0.04 -0.03 0.00 0.07 0.00 0.00 59.98 60.01 1b4a h ARG 11 Cb 0.51 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.48 1b4a h ARG 11 CO 0.04 0.28 -0.02 1.49 -1.07 0.00 0.00 179.97 180.69 1b4a h GLU 12 N 0.28 0.34 0.41 0.04 4.81 -1.36 -2.81 114.58 116.27 1b4a h GLU 12 Ca 0.08 -0.12 -0.01 0.00 -0.13 0.00 0.00 59.36 59.18 1b4a h GLU 12 Cb 0.05 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.40 1b4a h GLU 12 CO -0.01 0.57 -0.25 0.82 -0.73 0.00 0.00 179.01 179.40 1b4a h ILE 13 N 0.07 0.48 0.00 2.32 2.04 -1.05 0.29 117.51 121.66 1b4a h ILE 13 Ca 0.05 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.89 1b4a h ILE 13 Cb 0.43 0.48 -0.00 0.00 -0.74 0.00 0.00 36.82 36.98 1b4a h ILE 13 CO 0.01 0.00 -0.08 0.16 0.00 0.00 0.00 178.15 178.24 1b4a h ILE 14 N -0.63 0.35 0.00 -0.67 3.07 -1.33 -1.33 117.51 116.97 1b4a h ILE 14 Ca -0.04 -0.49 -0.30 0.00 1.55 0.00 0.00 64.86 65.58 1b4a h ILE 14 Cb 0.52 1.36 -0.05 0.00 -0.27 0.00 0.00 36.82 38.37 1b4a h ILE 14 CO 0.04 0.08 -1.93 0.23 -1.05 0.00 0.00 178.15 175.53 1b4a n MET 15 N -3.40 0.65 0.00 0.16 2.81 -1.06 -4.16 117.12 112.12 1b4a n MET 15 Ca -0.01 0.17 0.13 0.00 -1.81 0.00 0.00 57.70 56.17 1b4a n MET 15 Cb 0.24 -1.69 0.33 0.00 -0.71 0.00 0.00 33.22 31.39 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 -2.90 0.58 -3.41 7.83 7.64 0.10 -4.93 113.62 118.53 1b4a n SER 16 Ca -0.21 -0.36 -0.18 0.00 1.01 0.00 0.00 58.87 59.12 1b4a n SER 16 Cb 1.06 0.14 -0.08 0.00 -1.01 0.00 0.00 64.21 64.32 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 -2.85 1.49 -0.91 6.43 0.01 -0.51 -5.04 114.94 113.55 1b4a s ASN 17 Ca 0.16 -1.71 -0.02 0.00 -0.71 0.00 0.00 52.86 50.58 1b4a s ASN 17 Cb 0.18 0.55 0.24 0.00 0.41 0.00 0.00 41.25 42.64 1b4a s ASN 17 CO 0.63 -1.07 0.91 0.47 -1.51 0.00 0.00 177.10 176.53 1b4a n ASP 18 N -1.44 4.58 -4.63 -1.22 9.92 -1.26 -4.69 116.55 117.81 1b4a n ASP 18 Ca 0.06 -3.20 -0.43 0.00 -0.53 0.00 0.00 54.79 50.69 1b4a n ASP 18 Cb 0.62 -1.06 -0.02 0.00 -0.64 0.00 0.00 41.12 40.02 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 -1.72 4.37 -0.49 0.53 -1.09 -1.26 -4.88 121.20 116.67 1b4a s ILE 19 Ca 0.30 1.53 0.20 0.00 -2.23 0.00 0.00 60.65 60.45 1b4a s ILE 19 Cb -0.03 -4.45 -0.26 0.00 -1.58 0.00 0.00 42.46 36.13 1b4a s ILE 19 CO -0.08 -0.65 0.65 -0.62 -1.23 0.00 0.00 174.94 173.00 1b4a n GLU 20 N 7.24 0.55 -4.11 2.79 1.02 -1.26 -0.25 120.64 126.62 1b4a n GLU 20 Ca 0.12 -0.09 -0.08 0.00 -0.02 0.00 0.00 57.16 57.09 1b4a n GLU 20 Cb 0.48 -1.46 -0.10 0.00 -0.02 0.00 0.00 31.44 30.34 1b4a n GLU 20 CO 0.00 0.00 0.00 -0.08 1.18 0.00 0.00 177.13 178.23 1b4a s THR 21 N -3.14 0.33 0.25 2.62 -1.32 -1.26 -4.80 115.64 108.32 1b4a s THR 21 Ca 0.00 -1.83 -0.05 0.00 -1.21 0.00 0.00 61.69 58.60 1b4a s THR 21 Cb 0.14 -1.55 0.16 0.00 -1.51 0.00 0.00 72.50 69.75 1b4a s THR 21 CO 0.83 -0.97 1.81 1.56 -2.21 0.00 0.00 174.62 175.64 1b4a h GLN 22 N 3.12 1.05 -0.88 7.08 4.20 -2.00 -2.47 115.11 125.21 1b4a h GLN 22 Ca -0.34 -0.19 -0.01 0.00 0.06 0.00 0.00 58.65 58.17 1b4a h GLN 22 Cb 1.15 -0.17 -0.04 0.00 0.30 0.00 0.00 27.48 28.71 1b4a h GLN 22 CO 0.65 0.86 0.51 -0.44 -0.67 0.00 0.00 178.83 179.75 1b4a h ASP 23 N 1.02 1.08 -0.80 1.46 5.19 -1.98 0.19 116.42 122.57 1b4a h ASP 23 Ca 0.23 -0.08 -0.00 0.00 -0.62 0.00 0.00 57.03 56.56 1b4a h ASP 23 Cb 0.22 -0.27 -0.04 0.00 0.18 0.00 0.00 39.33 39.42 1b4a h ASP 23 CO -0.02 0.85 0.49 -0.33 -3.12 0.00 0.00 179.24 177.11 1b4a h GLU 24 N 1.22 1.09 -0.22 3.56 5.08 -1.87 0.13 114.58 123.57 1b4a h GLU 24 Ca 0.31 -0.09 -0.10 0.00 -1.00 0.00 0.00 59.36 58.48 1b4a h GLU 24 Cb -0.02 -0.23 -0.00 0.00 0.50 0.00 0.00 28.75 29.00 1b4a h GLU 24 CO -0.06 0.76 -0.25 1.25 -1.00 0.00 0.00 179.01 179.72 1b4a h LEU 25 N 1.11 0.61 -0.68 1.33 6.46 -1.05 -1.89 115.31 121.21 1b4a h LEU 25 Ca 0.29 -0.49 -0.01 0.00 -0.12 0.00 0.00 57.88 57.55 1b4a h LEU 25 Cb -0.05 -0.17 -0.03 0.00 -0.73 0.00 0.00 40.66 39.67 1b4a h LEU 25 CO -0.06 0.97 0.37 0.58 -0.62 0.00 0.00 178.44 179.69 1b4a h VAL 26 N 0.25 1.21 0.45 1.05 2.07 -0.55 -1.55 116.25 119.18 1b4a h VAL 26 Ca 0.03 -0.53 -0.01 0.00 0.82 0.00 0.00 66.70 67.01 1b4a h VAL 26 Cb 0.82 0.32 -0.02 0.00 -1.52 0.00 0.00 31.29 30.89 1b4a h VAL 26 CO 0.06 0.23 -0.42 -0.78 0.02 0.00 0.00 177.57 176.68 1b4a h ASP 27 N 0.93 -1.13 0.20 0.57 3.58 -0.72 -1.37 116.42 118.48 1b4a h ASP 27 Ca 0.24 0.09 -0.03 0.00 0.42 0.00 0.00 57.03 57.75 1b4a h ASP 27 Cb 0.04 0.37 -0.00 0.00 1.72 0.00 0.00 39.33 41.46 1b4a h ASP 27 CO -0.04 -0.58 -0.17 0.03 -2.88 0.00 0.00 179.24 175.60 1b4a h ARG 28 N -0.88 0.00 -0.21 0.28 3.08 -1.22 -1.91 114.38 113.53 1b4a h ARG 28 Ca -0.04 0.00 -0.20 0.00 0.07 0.00 0.00 59.98 59.80 1b4a h ARG 28 Cb 0.77 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.82 1b4a h ARG 28 CO -0.05 0.17 -0.68 -0.07 -1.07 0.00 0.00 179.97 178.27 1b4a h LEU 29 N 0.00 0.92 -0.66 3.04 3.38 -1.01 -2.20 115.31 118.78 1b4a h LEU 29 Ca -0.00 -0.56 -0.13 0.00 0.09 0.00 0.00 57.88 57.28 1b4a h LEU 29 Cb 0.31 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 1b4a h LEU 29 CO 0.02 1.35 -0.39 0.03 0.09 0.00 0.00 178.44 179.54 1b4a h ARG 30 N 0.58 0.60 0.00 1.13 3.08 -0.87 -0.81 114.38 118.08 1b4a h ARG 30 Ca -0.02 -0.30 -0.08 0.00 0.07 0.00 0.00 59.98 59.64 1b4a h ARG 30 Cb 1.29 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.33 1b4a h ARG 30 CO 0.14 0.89 -0.40 0.93 -1.07 0.00 0.00 179.97 180.46 1b4a h GLU 31 N 0.49 0.00 0.00 0.04 5.08 -1.32 -2.17 114.58 116.71 1b4a h GLU 31 Ca 0.04 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.40 1b4a h GLU 31 Cb 0.90 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.15 1b4a h GLU 31 CO 0.08 0.40 0.00 0.00 -1.00 0.00 0.00 179.01 178.49 1b4a n ALA 32 N -2.38 2.44 -0.07 3.43 0.00 -0.83 -4.87 120.51 118.24 1b4a n ALA 32 Ca -0.01 -0.15 0.00 0.00 0.00 0.00 0.00 53.44 53.27 1b4a n ALA 32 Cb 0.47 -1.44 0.00 0.00 0.00 0.00 0.00 19.45 18.48 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 0.79 0.91 3.44 0.00 0.00 -0.81 -5.07 105.19 104.45 1b4a n GLY 33 Ca 0.18 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.78 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 -2.02 3.23 -0.90 1.61 0.40 -0.34 -5.01 117.98 114.96 1b4a s PHE 34 Ca 0.00 -0.63 -0.22 0.00 -0.60 0.00 0.00 56.93 55.48 1b4a s PHE 34 Cb 0.00 -2.50 0.08 0.00 0.51 0.00 0.00 43.02 41.10 1b4a s PHE 34 CO 0.00 -0.56 1.25 0.54 0.70 0.00 0.00 175.22 177.15 1b4a s ASN 35 N 1.64 6.44 0.21 1.36 4.22 -1.26 -3.28 114.94 124.28 1b4a s ASN 35 Ca 0.04 -1.43 0.09 0.00 -2.14 0.00 0.00 52.86 49.43 1b4a s ASN 35 Cb -0.19 -2.49 -0.04 0.00 1.28 0.00 0.00 41.25 39.81 1b4a s ASN 35 CO 0.09 -1.40 -0.09 0.68 -2.04 0.00 0.00 177.10 174.33 1b4a s VAL 36 N 4.21 3.15 0.21 3.54 -7.23 -1.26 -5.11 120.40 117.91 1b4a s VAL 36 Ca 0.37 -1.79 0.06 0.00 -1.81 0.00 0.00 61.98 58.81 1b4a s VAL 36 Cb -0.05 -2.59 -0.04 0.00 0.56 0.00 0.00 36.38 34.26 1b4a s VAL 36 CO -0.03 -0.19 0.19 0.42 -0.31 0.00 0.00 175.10 175.18 1b4a s THR 37 N -1.89 4.60 0.53 5.32 -4.23 -1.26 -5.00 115.64 113.71 1b4a s THR 37 Ca 0.26 -1.18 0.23 0.00 -1.18 0.00 0.00 61.69 59.83 1b4a s THR 37 Cb -0.08 -3.42 0.36 0.00 1.34 0.00 0.00 72.50 70.70 1b4a s THR 37 CO 0.16 -0.23 2.04 1.56 -0.54 0.00 0.00 174.62 177.61 1b4a h GLN 38 N 1.90 0.00 -0.16 3.99 1.08 -1.99 -1.83 115.11 118.10 1b4a h GLN 38 Ca -0.48 0.00 -0.19 0.00 -1.45 0.00 0.00 58.65 56.52 1b4a h GLN 38 Cb 1.22 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 28.66 1b4a h GLN 38 CO 0.62 0.00 -0.65 0.00 -0.95 0.00 0.00 178.83 177.85 1b4a h ALA 39 N 1.81 0.29 -0.63 3.87 0.00 -1.99 -2.06 119.26 120.55 1b4a h ALA 39 Ca 0.18 -0.55 -0.08 0.00 0.00 0.00 0.00 54.91 54.46 1b4a h ALA 39 Cb 0.73 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.47 1b4a h ALA 39 CO -0.00 0.58 0.10 0.00 0.00 0.00 0.00 179.25 179.93 1b4a h THR 40 N 0.43 1.26 -0.49 0.00 1.03 -1.74 -1.73 112.91 111.66 1b4a h THR 40 Ca -0.04 -1.02 -0.06 0.00 -0.01 0.00 0.00 66.41 65.28 1b4a h THR 40 Cb 1.28 0.69 -0.02 0.00 -1.07 0.00 0.00 68.15 69.03 1b4a h THR 40 CO 0.14 0.38 0.05 0.58 -0.01 0.00 0.00 175.52 176.65 1b4a h VAL 41 N 0.97 1.23 -0.62 0.00 2.07 -1.47 0.44 116.25 118.86 1b4a h VAL 41 Ca 0.19 -0.92 -0.04 0.00 0.82 0.00 0.00 66.70 66.75 1b4a h VAL 41 Cb 0.44 0.81 -0.03 0.00 -1.52 0.00 0.00 31.29 30.98 1b4a h VAL 41 CO 0.01 0.33 0.23 -1.28 0.02 0.00 0.00 177.57 176.89 1b4a h SER 42 N 0.75 0.84 -0.26 0.57 0.87 -0.92 -1.35 113.55 114.06 1b4a h SER 42 Ca 0.15 -0.12 -0.19 0.00 -1.23 0.00 0.00 61.79 60.41 1b4a h SER 42 Cb 0.39 -0.22 0.00 0.00 -0.44 0.00 0.00 62.40 62.13 1b4a h SER 42 CO 0.01 0.77 -0.57 -0.09 -0.53 0.00 0.00 176.83 176.42 1b4a h ARG 43 N 0.90 0.84 -0.54 2.24 2.43 -0.65 -3.09 114.38 116.51 1b4a h ARG 43 Ca 0.21 -0.56 0.05 0.00 -0.81 0.00 0.00 59.98 58.88 1b4a h ARG 43 Cb 0.20 0.08 -0.05 0.00 -0.42 0.00 0.00 29.97 29.78 1b4a h ARG 43 CO -0.02 1.19 0.26 -0.44 -1.51 0.00 0.00 179.97 179.45 1b4a h ASP 44 N 0.60 0.36 -1.00 -3.80 3.32 -0.46 0.15 116.42 115.59 1b4a h ASP 44 Ca 0.00 0.04 0.07 0.00 0.02 0.00 0.00 57.03 57.16 1b4a h ASP 44 Cb 1.18 -0.03 -0.07 0.00 0.22 0.00 0.00 39.33 40.64 1b4a h ASP 44 CO 0.12 0.24 0.65 0.40 -1.72 0.00 0.00 179.24 178.93 1b4a h ILE 45 N 0.50 1.08 -0.07 0.35 2.04 -1.23 0.15 117.51 120.33 1b4a h ILE 45 Ca 0.25 -0.40 -0.22 0.00 1.00 0.00 0.00 64.86 65.49 1b4a h ILE 45 Cb 0.18 -0.19 0.01 0.00 -0.74 0.00 0.00 36.82 36.09 1b4a h ILE 45 CO -0.19 0.21 -0.80 0.11 0.00 0.00 0.00 178.15 177.49 1b4a h LYS 46 N 1.16 0.67 -0.66 2.37 1.57 -1.21 -1.87 116.57 118.61 1b4a h LYS 46 Ca 0.44 -0.62 -0.01 0.00 -1.87 0.00 0.00 60.65 58.58 1b4a h LYS 46 Cb 0.19 0.15 -0.03 0.00 0.08 0.00 0.00 32.23 32.62 1b4a h LYS 46 CO -0.18 1.23 0.37 0.93 -0.57 0.00 0.00 179.45 181.23 1b4a h GLU 47 N 0.33 0.91 -0.00 3.15 5.08 -0.20 -1.81 114.58 122.04 1b4a h GLU 47 Ca -0.08 -0.10 0.00 0.00 -1.00 0.00 0.00 59.36 58.18 1b4a h GLU 47 Cb 1.45 -0.18 0.00 0.00 0.50 0.00 0.00 28.75 30.52 1b4a h GLU 47 CO 0.16 0.67 -0.02 -1.33 -1.00 0.00 0.00 179.01 177.49 1b4a n MET 48 N -4.55 1.07 -3.95 2.33 2.81 0.49 -4.93 117.12 110.39 1b4a n MET 48 Ca 0.05 -0.30 -0.29 0.00 -1.81 0.00 0.00 57.70 55.35 1b4a n MET 48 Cb 0.08 -1.49 0.01 0.00 -0.71 0.00 0.00 33.22 31.10 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 -0.70 -4.41 -1.34 0.03 6.02 -0.68 -4.76 117.38 111.54 1b4a n GLN 49 Ca 0.20 0.51 -0.34 0.00 -0.01 0.00 0.00 57.00 57.36 1b4a n GLN 49 Cb 0.22 -5.14 0.10 0.00 1.02 0.00 0.00 30.24 26.44 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 -7.10 3.24 0.28 1.08 1.43 -0.76 -4.40 118.68 112.46 1b4a s LEU 50 Ca 0.42 2.28 0.06 0.00 -1.03 0.00 0.00 54.13 55.86 1b4a s LEU 50 Cb -0.22 -4.58 -0.06 0.00 0.03 0.00 0.00 46.19 41.36 1b4a s LEU 50 CO 0.86 -2.33 -0.03 0.68 0.23 0.00 0.00 176.35 175.76 1b4a s VAL 51 N -2.15 1.52 -0.29 -1.59 -7.23 -0.76 -4.97 120.40 104.94 1b4a s VAL 51 Ca 0.72 -2.09 -0.06 0.00 -1.81 0.00 0.00 61.98 58.74 1b4a s VAL 51 Cb -0.27 -2.50 0.01 0.00 0.56 0.00 0.00 36.38 34.18 1b4a s VAL 51 CO 0.47 -0.25 0.06 -0.54 -0.31 0.00 0.00 175.10 174.53 1b4a s LYS 52 N -3.77 3.08 -0.09 4.82 -0.14 -1.26 -1.79 119.74 120.59 1b4a s LYS 52 Ca 0.30 -0.86 0.00 0.00 -1.36 0.00 0.00 55.97 54.06 1b4a s LYS 52 Cb 0.05 -3.31 -0.03 0.00 -1.68 0.00 0.00 37.83 32.86 1b4a s LYS 52 CO 0.12 -0.43 -0.09 0.14 -0.76 0.00 0.00 175.35 174.34 1b4a s VAL 53 N 1.48 3.50 0.54 3.17 -7.23 0.07 -4.87 120.40 117.05 1b4a s VAL 53 Ca 0.02 -0.54 -0.22 0.00 -1.81 0.00 0.00 61.98 59.44 1b4a s VAL 53 Cb -0.17 -2.44 -0.05 0.00 0.56 0.00 0.00 36.38 34.27 1b4a s VAL 53 CO 0.01 0.57 1.34 -0.81 -0.31 0.00 0.00 175.10 175.90 1b4a n PRO 54 N 2.70 1.71 -2.35 4.82 -0.04 -1.26 -1.39 135.00 139.19 1b4a n PRO 54 Ca -0.18 0.63 -0.13 0.00 -0.04 0.00 0.00 63.50 63.78 1b4a n PRO 54 Cb 0.53 -2.55 0.04 0.00 -0.04 0.00 0.00 33.50 31.47 1b4a n PRO 54 CO 0.00 0.00 0.00 -1.33 -0.04 0.00 0.00 175.50 174.13 1b4a n MET 55 N -0.90 0.78 -0.18 0.54 2.81 0.52 -4.86 117.12 115.83 1b4a n MET 55 Ca 0.10 -2.02 -0.08 0.00 -1.81 0.00 0.00 57.70 53.89 1b4a n MET 55 Cb 0.44 -0.10 0.01 0.00 -0.71 0.00 0.00 33.22 32.86 1b4a n MET 55 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1b4a h ALA 56 N 0.31 0.68 -0.23 3.04 0.00 -1.97 -3.28 119.26 117.82 1b4a h ALA 56 Ca -0.18 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.53 1b4a h ALA 56 Cb 0.80 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 1b4a h ALA 56 CO 0.26 0.34 0.11 -2.95 0.00 0.00 0.00 179.25 177.01 1b4a h ASN 57 N 0.71 0.29 0.00 0.00 -0.00 -2.03 -3.46 115.58 111.09 1b4a h ASN 57 Ca 0.17 -0.12 0.00 0.00 -0.00 0.00 0.00 56.30 56.35 1b4a h ASN 57 Cb 0.28 -0.08 0.00 0.00 -0.00 0.00 0.00 38.32 38.52 1b4a h ASN 57 CO -0.00 0.33 0.00 0.61 -0.00 0.00 0.00 177.43 178.36 1b4a n GLY 58 N -0.86 0.31 3.86 9.14 0.00 -1.24 -5.14 105.19 111.27 1b4a n GLY 58 Ca -0.03 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.68 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 0.00 3.07 -0.04 1.61 0.52 -1.26 -4.75 118.95 118.10 1b4a s ARG 59 Ca 0.00 0.67 0.05 0.00 -0.52 0.00 0.00 55.73 55.93 1b4a s ARG 59 Cb 0.00 -2.03 -0.01 0.00 0.52 0.00 0.00 34.95 33.43 1b4a s ARG 59 CO 0.00 -0.93 -0.21 0.71 0.02 0.00 0.00 175.30 174.89 1b4a s TYR 60 N -3.22 2.00 0.44 -0.53 1.51 -1.26 0.20 117.35 116.49 1b4a s TYR 60 Ca 0.57 -0.55 0.04 0.00 -1.01 0.00 0.00 57.07 56.12 1b4a s TYR 60 Cb -0.12 -1.32 -0.04 0.00 -0.11 0.00 0.00 41.96 40.36 1b4a s TYR 60 CO 0.53 -0.16 0.03 -1.59 -1.11 0.00 0.00 175.55 173.25 1b4a s LYS 61 N -0.13 2.02 0.24 -0.62 -2.85 -0.48 -4.52 119.74 113.41 1b4a s LYS 61 Ca -0.02 -2.22 -0.08 0.00 -1.00 0.00 0.00 55.97 52.65 1b4a s LYS 61 Cb -0.12 -1.38 -0.07 0.00 -2.06 0.00 0.00 37.83 34.21 1b4a s LYS 61 CO 0.02 -0.25 0.54 0.71 0.10 0.00 0.00 175.35 176.47 1b4a s TYR 62 N -2.91 3.44 -0.06 1.78 1.51 0.66 -0.76 117.35 121.02 1b4a s TYR 62 Ca 0.21 0.81 -0.29 0.00 -1.01 0.00 0.00 57.07 56.79 1b4a s TYR 62 Cb 0.05 -2.22 0.11 0.00 -0.11 0.00 0.00 41.96 39.80 1b4a s TYR 62 CO 0.11 0.25 0.90 0.45 -1.11 0.00 0.00 175.55 176.15 1b4a s SER 63 N -2.55 -0.39 0.87 2.29 0.15 -0.74 -4.71 113.70 108.62 1b4a s SER 63 Ca 0.46 0.18 -0.12 0.00 0.70 0.00 0.00 55.95 57.18 1b4a s SER 63 Cb -0.11 0.37 0.10 0.00 -1.71 0.00 0.00 66.02 64.67 1b4a s SER 63 CO 0.23 -0.53 1.08 0.18 1.20 0.00 0.00 173.24 175.41 1b4a n LEU 64 N 0.15 3.42 0.25 3.45 4.77 -1.26 -1.82 117.00 125.96 1b4a n LEU 64 Ca -0.10 0.49 0.13 0.00 -0.03 0.00 0.00 56.01 56.50 1b4a n LEU 64 Cb 0.60 -1.46 0.62 0.00 -2.33 0.00 0.00 43.42 40.85 1b4a n LEU 64 CO 0.13 -2.12 0.90 1.55 -1.33 0.00 0.00 177.39 176.53 1b4a h PRO 65 N -1.37 0.00 -0.01 3.23 0.13 -1.86 -2.45 132.00 129.67 1b4a h PRO 65 Ca -0.45 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 1b4a h PRO 65 Cb 1.29 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.42 1b4a h PRO 65 CO 0.43 0.15 0.00 0.43 -0.23 0.00 0.00 178.00 178.77 1b4a n SER 66 N -3.42 0.01 -4.69 1.44 7.64 -1.26 -4.81 113.62 108.54 1b4a n SER 66 Ca -0.01 -1.58 -0.42 0.00 1.01 0.00 0.00 58.87 57.87 1b4a n SER 66 Cb 0.33 -0.01 -0.03 0.00 -1.01 0.00 0.00 64.21 63.50 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 -1.20 6.78 0.00 6.43 -1.08 -0.92 -4.87 116.67 121.82 1b4a s ASP 67 Ca 0.00 2.20 0.04 0.00 -0.52 0.00 0.00 52.55 54.26 1b4a s ASP 67 Cb 0.00 -2.56 0.17 0.00 -1.46 0.00 0.00 42.92 39.08 1b4a s ASP 67 CO 0.00 -0.77 1.01 0.00 0.52 0.00 0.00 175.17 175.93 1b4a n GLN 68 N 5.59 0.03 0.08 4.34 1.13 -1.26 -0.90 117.38 126.40 1b4a n GLN 68 Ca 0.14 0.33 0.11 0.00 -1.94 0.00 0.00 57.00 55.64 1b4a n GLN 68 Cb 0.43 -1.50 0.00 0.00 0.11 0.00 0.00 30.24 29.28 1b4a n GLN 68 CO 0.00 0.00 0.00 0.54 -1.44 0.00 0.00 177.06 176.16 1b4a n ARG 69 N -1.37 0.55 -3.22 -1.09 3.00 -1.26 -4.62 116.66 108.64 1b4a n ARG 69 Ca 0.01 0.08 -0.40 0.00 -0.01 0.00 0.00 57.85 57.53 1b4a n ARG 69 Cb 0.03 -1.76 -0.07 0.00 0.00 0.00 0.00 32.46 30.66 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 -3.35 3.23 -0.72 -1.55 5.99 -0.08 -4.54 117.98 116.97 1b4a s PHE 70 Ca -0.00 0.50 -0.03 0.00 0.00 0.00 0.00 56.93 57.40 1b4a s PHE 70 Cb 0.11 -2.82 0.00 0.00 0.00 0.00 0.00 43.02 40.31 1b4a s PHE 70 CO 0.80 -0.39 0.67 0.09 -0.00 0.00 0.00 175.22 176.39 1b4a n ASN 71 N 5.66 -7.08 0.02 6.13 5.03 -1.26 -4.81 115.26 118.95 1b4a n ASN 71 Ca -0.04 -0.22 -0.13 0.00 0.87 0.00 0.00 54.58 55.06 1b4a n ASN 71 Cb 0.49 -4.38 -0.01 0.00 -1.02 0.00 0.00 39.78 34.86 1b4a n ASN 71 CO 0.00 0.00 0.00 -0.65 -1.83 0.00 0.00 177.26 174.78 1b4a h PRO 72 N 0.49 0.55 -0.25 3.52 0.11 -1.82 -3.01 132.00 131.60 1b4a h PRO 72 Ca -0.16 -0.46 -0.01 0.00 0.11 0.00 0.00 66.00 65.48 1b4a h PRO 72 Cb 1.10 0.10 -0.01 0.00 0.11 0.00 0.00 31.00 32.30 1b4a h PRO 72 CO 0.30 1.09 0.13 -0.07 -0.21 0.00 0.00 178.00 179.24 1b4a h LEU 73 N 0.38 0.32 -0.75 2.35 3.38 -1.92 -0.08 115.31 118.98 1b4a h LEU 73 Ca -0.04 -0.11 -0.04 0.00 0.09 0.00 0.00 57.88 57.78 1b4a h LEU 73 Cb 1.36 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.99 1b4a h LEU 73 CO 0.14 0.34 0.32 0.06 0.09 0.00 0.00 178.44 179.39 1b4a h GLN 74 N 0.28 1.11 -0.54 1.13 3.07 -1.96 -1.37 115.11 116.82 1b4a h GLN 74 Ca 0.09 -0.19 -0.05 0.00 0.09 0.00 0.00 58.65 58.59 1b4a h GLN 74 Cb 0.10 -0.19 -0.03 0.00 0.08 0.00 0.00 27.48 27.45 1b4a h GLN 74 CO -0.01 0.89 0.14 0.87 0.09 0.00 0.00 178.83 180.81 1b4a h LYS 75 N 1.07 0.83 -0.21 0.06 1.57 -1.35 -1.79 116.57 116.74 1b4a h LYS 75 Ca 0.25 -0.17 -0.02 0.00 -1.87 0.00 0.00 60.65 58.85 1b4a h LYS 75 Cb 0.18 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.36 1b4a h LYS 75 CO -0.02 0.74 0.06 1.25 -0.57 0.00 0.00 179.45 180.91 1b4a h LEU 76 N 0.80 0.32 -0.16 2.94 6.46 -0.51 -0.36 115.31 124.80 1b4a h LEU 76 Ca 0.18 -0.21 0.04 0.00 -0.12 0.00 0.00 57.88 57.77 1b4a h LEU 76 Cb 0.29 -0.08 -0.04 0.00 -0.73 0.00 0.00 40.66 40.09 1b4a h LEU 76 CO -0.00 0.44 -0.10 0.50 -0.62 0.00 0.00 178.44 178.66 1b4a h LYS 77 N 0.17 -0.10 -0.69 1.25 3.11 -0.98 0.10 116.57 119.44 1b4a h LYS 77 Ca 0.07 0.01 -0.06 0.00 -2.81 0.00 0.00 60.65 57.86 1b4a h LYS 77 Cb 0.24 0.02 -0.03 0.00 -1.00 0.00 0.00 32.23 31.47 1b4a h LYS 77 CO -0.00 -0.07 0.20 -0.09 -2.81 0.00 0.00 179.45 176.69 1b4a h ARG 78 N -0.10 1.07 -0.26 1.90 2.43 -1.23 -2.46 114.38 115.74 1b4a h ARG 78 Ca 0.09 -0.24 -0.06 0.00 -0.81 0.00 0.00 59.98 58.97 1b4a h ARG 78 Cb 0.24 -0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 29.63 1b4a h ARG 78 CO -0.22 0.94 -0.07 0.00 -1.51 0.00 0.00 179.97 179.11 1b4a h ALA 79 N 1.09 0.36 0.07 2.80 0.00 -0.67 -3.04 119.26 119.86 1b4a h ALA 79 Ca 0.22 -0.27 0.02 0.00 0.00 0.00 0.00 54.91 54.87 1b4a h ALA 79 Cb 0.32 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 1b4a h ALA 79 CO -0.00 0.17 -0.19 -0.07 0.00 0.00 0.00 179.25 179.16 1b4a h LEU 80 N 0.25 -0.52 -1.97 0.00 4.07 -0.74 0.53 115.31 116.92 1b4a h LEU 80 Ca 0.06 0.07 0.00 0.00 0.08 0.00 0.00 57.88 58.09 1b4a h LEU 80 Cb 0.54 0.21 0.00 0.00 1.08 0.00 0.00 40.66 42.49 1b4a h LEU 80 CO 0.03 -0.26 0.00 -0.37 -1.08 0.00 0.00 178.44 176.76 1b4a h VAL 81 N -0.34 0.00 0.03 1.22 -1.51 -1.48 0.82 116.25 114.99 1b4a h VAL 81 Ca 0.03 -0.06 -0.28 0.00 -1.23 0.00 0.00 66.70 65.16 1b4a h VAL 81 Cb 0.38 0.79 -0.03 0.00 -2.13 0.00 0.00 31.29 30.29 1b4a h VAL 81 CO -0.12 0.00 -1.55 0.47 -1.23 0.00 0.00 177.57 175.13 1b4a n ASP 82 N -2.63 1.93 -0.00 4.19 9.92 -0.47 -4.67 116.55 124.81 1b4a n ASP 82 Ca -0.02 0.36 0.08 0.00 -0.53 0.00 0.00 54.79 54.68 1b4a n ASP 82 Cb 0.08 -0.92 -0.10 0.00 -0.64 0.00 0.00 41.12 39.54 1b4a n ASP 82 CO 0.00 0.00 0.00 1.33 0.13 0.00 0.00 177.20 178.66 1b4a n VAL 83 N -4.20 0.00 -1.71 2.53 0.24 0.05 -4.94 118.33 110.30 1b4a n VAL 83 Ca -0.34 -0.23 -0.41 0.00 -2.04 0.00 0.00 64.34 61.32 1b4a n VAL 83 Cb 0.78 0.64 0.01 0.00 -1.47 0.00 0.00 33.84 33.80 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 -1.65 2.24 0.02 6.34 7.35 0.27 -1.04 117.46 130.99 1b4a n PHE 84 Ca 0.01 0.50 0.00 0.00 -0.76 0.00 0.00 57.45 57.19 1b4a n PHE 84 Cb 0.31 -2.40 0.00 0.00 0.35 0.00 0.00 39.48 37.75 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 -0.10 0.12 -3.57 -2.13 5.41 -0.49 -4.82 119.36 113.78 1b4a n ILE 85 Ca 0.06 0.04 -0.15 0.00 1.00 0.00 0.00 62.75 63.69 1b4a n ILE 85 Cb 0.39 -0.95 -0.06 0.00 -0.71 0.00 0.00 39.64 38.32 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 1.01 -0.05 0.38 2.20 -1.10 -5.01 119.74 115.18 1b4a s LYS 86 Ca 0.00 -0.03 0.01 0.00 -0.36 0.00 0.00 55.97 55.59 1b4a s LYS 86 Cb 0.00 0.47 0.02 0.00 -1.51 0.00 0.00 37.83 36.81 1b4a s LYS 86 CO 0.00 -0.34 -0.03 -1.17 -0.36 0.00 0.00 175.35 173.45 1b4a s LEU 87 N -1.60 1.22 0.27 5.43 2.96 -1.26 -0.27 118.68 125.43 1b4a s LEU 87 Ca -0.08 -0.11 0.02 0.00 -0.22 0.00 0.00 54.13 53.74 1b4a s LEU 87 Cb -0.01 -0.41 -0.04 0.00 0.50 0.00 0.00 46.19 46.22 1b4a s LEU 87 CO 0.03 -0.08 0.13 -1.81 -1.32 0.00 0.00 176.35 173.31 1b4a s ASP 88 N 1.05 1.22 0.00 3.68 1.11 -0.50 -5.00 116.67 118.23 1b4a s ASP 88 Ca -0.09 -1.47 0.00 0.00 0.18 0.00 0.00 52.55 51.17 1b4a s ASP 88 Cb -0.14 0.30 0.00 0.00 1.07 0.00 0.00 42.92 44.15 1b4a s ASP 88 CO -0.01 -0.82 0.00 0.61 1.18 0.00 0.00 175.17 176.13 1b4a n GLY 89 N -0.49 0.45 3.37 0.21 0.00 -1.26 -0.14 105.19 107.32 1b4a n GLY 89 Ca 0.01 -0.77 -0.10 0.00 0.00 0.00 0.00 46.02 45.15 1b4a n GLY 89 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1b4a s THR 90 N -2.00 -0.02 0.00 2.61 -1.32 -0.83 -5.02 115.64 109.06 1b4a s THR 90 Ca 0.00 0.06 0.00 0.00 -1.21 0.00 0.00 61.69 60.54 1b4a s THR 90 Cb 0.00 -0.71 0.00 0.00 -1.51 0.00 0.00 72.50 70.28 1b4a s THR 90 CO 0.00 0.02 0.00 0.61 -2.21 0.00 0.00 174.62 173.04 1b4a n GLY 91 N 4.05 3.96 1.59 6.08 0.00 -1.26 -1.51 105.19 118.10 1b4a n GLY 91 Ca -0.21 0.02 0.08 0.00 0.00 0.00 0.00 46.02 45.92 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 7.60 4.97 -4.52 1.61 6.94 -1.26 -4.29 115.26 126.30 1b4a n ASN 92 Ca 0.00 -2.67 -0.31 0.00 -0.02 0.00 0.00 54.58 51.58 1b4a n ASN 92 Cb 0.00 -0.60 -0.12 0.00 -2.36 0.00 0.00 39.78 36.70 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 -2.25 2.86 -0.05 -4.53 1.43 -0.57 -1.24 118.68 114.33 1b4a s LEU 93 Ca 0.51 -0.30 0.02 0.00 -1.03 0.00 0.00 54.13 53.33 1b4a s LEU 93 Cb 0.36 -1.66 0.01 0.00 0.03 0.00 0.00 46.19 44.93 1b4a s LEU 93 CO 0.20 0.27 -0.11 -0.76 0.23 0.00 0.00 176.35 176.17 1b4a s LEU 94 N -1.45 1.64 -0.26 1.79 1.43 -0.53 -1.97 118.68 119.34 1b4a s LEU 94 Ca 0.16 -0.26 -0.02 0.00 -1.03 0.00 0.00 54.13 52.98 1b4a s LEU 94 Cb -0.11 -0.73 0.02 0.00 0.03 0.00 0.00 46.19 45.40 1b4a s LEU 94 CO 0.06 0.03 -0.04 -0.69 0.23 0.00 0.00 176.35 175.95 1b4a s VAL 95 N 0.58 3.06 -0.21 -1.59 1.01 0.80 -0.32 120.40 123.73 1b4a s VAL 95 Ca -0.12 -0.97 -0.07 0.00 0.00 0.00 0.00 61.98 60.82 1b4a s VAL 95 Cb -0.14 -2.56 -0.03 0.00 0.00 0.00 0.00 36.38 33.64 1b4a s VAL 95 CO 0.03 0.17 0.05 -0.22 0.00 0.00 0.00 175.10 175.13 1b4a s LEU 96 N 1.35 3.54 -0.17 3.92 0.20 -0.07 -1.41 118.68 126.04 1b4a s LEU 96 Ca 0.00 -0.09 -0.08 0.00 0.69 0.00 0.00 54.13 54.65 1b4a s LEU 96 Cb -0.17 -1.91 -0.04 0.00 -0.43 0.00 0.00 46.19 43.64 1b4a s LEU 96 CO -0.03 0.08 0.11 -0.60 -0.29 0.00 0.00 176.35 175.62 1b4a s ARG 97 N 0.93 3.91 0.36 1.98 3.52 0.63 -0.77 118.95 129.51 1b4a s ARG 97 Ca 0.03 -0.24 0.03 0.00 -0.13 0.00 0.00 55.73 55.43 1b4a s ARG 97 Cb -0.14 -3.29 -0.04 0.00 -1.56 0.00 0.00 34.95 29.92 1b4a s ARG 97 CO 0.02 0.42 0.11 0.95 -0.81 0.00 0.00 175.30 176.00 1b4a s THR 98 N -0.01 0.70 0.71 4.11 -4.23 -0.30 -1.40 115.64 115.22 1b4a s THR 98 Ca 0.09 -2.00 -0.15 0.00 -1.18 0.00 0.00 61.69 58.44 1b4a s THR 98 Cb -0.12 -2.52 0.03 0.00 1.34 0.00 0.00 72.50 71.23 1b4a s THR 98 CO 0.00 0.00 1.20 -0.76 -0.54 0.00 0.00 174.62 174.52 1b4a s LEU 99 N -3.51 3.36 0.02 4.79 1.02 -0.21 -4.78 118.68 119.37 1b4a s LEU 99 Ca 0.30 2.34 -0.38 0.00 0.02 0.00 0.00 54.13 56.42 1b4a s LEU 99 Cb 0.05 -4.59 -0.17 0.00 0.02 0.00 0.00 46.19 41.50 1b4a s LEU 99 CO 0.15 -2.15 1.38 -0.81 0.02 0.00 0.00 176.35 174.94 1b4a n PRO 100 N -2.58 1.06 -1.85 1.29 -0.04 -1.26 -2.48 135.00 129.14 1b4a n PRO 100 Ca 0.13 0.38 -0.10 0.00 -0.04 0.00 0.00 63.50 63.88 1b4a n PRO 100 Cb 0.50 -2.02 -0.02 0.00 -0.04 0.00 0.00 33.50 31.92 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 2.70 0.40 0.02 0.55 0.00 -0.63 -4.91 105.19 103.33 1b4a n GLY 101 Ca 0.20 -0.51 0.01 0.00 0.00 0.00 0.00 46.02 45.72 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 0.20 0.46 -0.03 1.61 3.02 -1.02 -4.74 115.26 114.76 1b4a n ASN 102 Ca -0.11 -0.73 -0.09 0.00 -0.03 0.00 0.00 54.58 53.62 1b4a n ASN 102 Cb 0.49 0.63 -0.03 0.00 -0.61 0.00 0.00 39.78 40.26 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 0.23 0.16 -0.40 5.41 0.00 -1.71 -2.98 119.26 119.97 1b4a h ALA 103 Ca 0.00 0.03 0.06 0.00 0.00 0.00 0.00 54.91 55.00 1b4a h ALA 103 Cb 0.04 0.04 -0.05 0.00 0.00 0.00 0.00 17.79 17.82 1b4a h ALA 103 CO 0.00 -0.41 0.08 1.25 0.00 0.00 0.00 179.25 180.17 1b4a h HIS 104 N 0.10 0.13 -0.35 0.00 -0.00 -1.80 -1.63 115.15 111.59 1b4a h HIS 104 Ca 0.07 0.02 0.07 0.00 -0.00 0.00 0.00 60.37 60.54 1b4a h HIS 104 Cb 0.07 0.00 -0.08 0.00 -0.00 0.00 0.00 27.41 27.40 1b4a h HIS 104 CO -0.13 0.01 -0.16 0.00 -0.00 0.00 0.00 177.93 177.65 1b4a h ALA 105 N 1.30 0.11 0.00 5.26 0.00 -1.84 -0.28 119.26 123.81 1b4a h ALA 105 Ca 0.19 0.13 -0.10 0.00 0.00 0.00 0.00 54.91 55.13 1b4a h ALA 105 Cb 0.23 0.40 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 1b4a h ALA 105 CO -0.25 -0.54 -0.45 -0.84 0.00 0.00 0.00 179.25 177.16 1b4a h ILE 106 N -0.10 1.30 -0.65 0.00 3.07 -1.39 -2.45 117.51 117.29 1b4a h ILE 106 Ca 0.18 -1.57 -0.05 0.00 1.55 0.00 0.00 64.86 64.97 1b4a h ILE 106 Cb 0.37 1.85 -0.03 0.00 -0.27 0.00 0.00 36.82 38.74 1b4a h ILE 106 CO -0.41 0.44 0.20 1.23 -1.05 0.00 0.00 178.15 178.56 1b4a h GLY 107 N 1.41 1.08 0.88 0.16 0.00 -0.12 -0.04 103.07 106.44 1b4a h GLY 107 Ca -0.00 -0.62 -0.05 0.00 0.00 0.00 0.00 47.33 46.65 1b4a h GLY 107 CO 0.06 0.58 -0.03 -2.08 0.00 0.00 0.00 176.54 175.07 1b4a h VAL 108 N 0.97 1.27 -0.38 4.60 2.07 -0.92 -1.03 116.25 122.83 1b4a h VAL 108 Ca 0.21 -1.00 0.01 0.00 0.82 0.00 0.00 66.70 66.74 1b4a h VAL 108 Cb 0.29 1.34 -0.02 0.00 -1.52 0.00 0.00 31.29 31.37 1b4a h VAL 108 CO -0.01 0.32 0.24 -0.07 0.02 0.00 0.00 177.57 178.07 1b4a h LEU 109 N 0.31 0.41 -1.08 2.57 3.38 -1.10 0.36 115.31 120.16 1b4a h LEU 109 Ca 0.08 -0.01 0.02 0.00 0.09 0.00 0.00 57.88 58.06 1b4a h LEU 109 Cb 0.48 -0.10 -0.05 0.00 0.09 0.00 0.00 40.66 41.08 1b4a h LEU 109 CO 0.02 0.29 0.62 -0.07 0.09 0.00 0.00 178.44 179.40 1b4a h LEU 110 N 0.49 1.06 -0.96 1.67 4.07 -0.92 -1.73 115.31 118.99 1b4a h LEU 110 Ca 0.14 -0.02 -0.07 0.00 0.08 0.00 0.00 57.88 58.01 1b4a h LEU 110 Cb -0.04 -0.26 -0.02 0.00 1.08 0.00 0.00 40.66 41.43 1b4a h LEU 110 CO -0.04 0.75 -0.02 0.44 -1.08 0.00 0.00 178.44 178.49 1b4a h ASP 111 N 1.24 0.70 1.10 -0.43 5.19 -0.16 -2.70 116.42 121.37 1b4a h ASP 111 Ca 0.35 -0.17 -0.07 0.00 -0.62 0.00 0.00 57.03 56.53 1b4a h ASP 111 Cb -0.09 -0.19 -0.01 0.00 0.18 0.00 0.00 39.33 39.22 1b4a h ASP 111 CO -0.09 0.78 -0.33 0.78 -3.12 0.00 0.00 179.24 177.26 1b4a h ASN 112 N 0.69 0.00 0.46 6.45 2.35 -0.17 -2.97 115.58 122.39 1b4a h ASN 112 Ca 0.13 0.00 -0.04 0.00 -0.55 0.00 0.00 56.30 55.84 1b4a h ASN 112 Cb 0.45 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.81 1b4a h ASN 112 CO 0.02 0.33 -0.19 -0.07 -1.65 0.00 0.00 177.43 175.87 1b4a h LEU 113 N 0.00 0.00 -2.66 1.61 -0.00 -1.00 -3.47 115.31 109.79 1b4a h LEU 113 Ca -0.00 0.00 -0.48 0.00 -0.00 0.00 0.00 57.88 57.40 1b4a h LEU 113 Cb 0.97 0.00 0.02 0.00 -0.00 0.00 0.00 40.66 41.65 1b4a h LEU 113 CO 0.04 0.19 -0.92 -0.67 -0.00 0.00 0.00 178.44 177.08 1b4a n ASP 114 N -3.72 -2.88 -4.75 -0.43 2.03 -1.12 -4.94 116.55 100.74 1b4a n ASP 114 Ca -0.01 -1.03 -0.40 0.00 0.52 0.00 0.00 54.79 53.86 1b4a n ASP 114 Cb 0.31 -3.10 -0.05 0.00 -0.72 0.00 0.00 41.12 37.56 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 -3.70 3.82 0.50 -0.67 0.51 -1.26 -4.95 118.94 113.19 1b4a s TRP 115 Ca 0.26 1.63 0.15 0.00 -2.12 0.00 0.00 56.10 56.02 1b4a s TRP 115 Cb -0.10 -2.88 1.18 0.00 -0.81 0.00 0.00 33.47 30.86 1b4a s TRP 115 CO 0.88 0.33 2.10 0.22 -0.51 0.00 0.00 176.95 179.98 1b4a h ASP 116 N 5.18 0.01 1.03 2.95 3.58 -2.01 -2.12 116.42 125.05 1b4a h ASP 116 Ca -0.45 -0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.00 1b4a h ASP 116 Cb 1.21 -0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.25 1b4a h ASP 116 CO 0.70 0.06 0.00 1.05 -2.88 0.00 0.00 179.24 178.17 1b4a h GLU 117 N 0.02 0.00 -4.69 0.28 9.09 -1.94 -3.42 114.58 113.92 1b4a h GLU 117 Ca 0.00 0.00 -0.69 0.00 0.05 0.00 0.00 59.36 58.72 1b4a h GLU 117 Cb 0.09 0.00 -0.24 0.00 -1.65 0.00 0.00 28.75 26.96 1b4a h GLU 117 CO 0.01 0.00 -0.54 0.42 0.05 0.00 0.00 179.01 178.94 1b4a s ILE 118 N -3.38 4.51 0.11 -1.06 1.01 -0.80 -0.79 121.20 120.80 1b4a s ILE 118 Ca 0.04 -0.67 -0.13 0.00 0.00 0.00 0.00 60.65 59.89 1b4a s ILE 118 Cb 0.09 -3.41 -0.11 0.00 0.01 0.00 0.00 42.46 39.04 1b4a s ILE 118 CO 0.49 -0.08 1.37 0.58 0.00 0.00 0.00 174.94 177.29 1b4a h VAL 119 N 5.80 1.29 0.00 2.92 2.07 -0.90 -3.44 116.25 123.97 1b4a h VAL 119 Ca -0.29 -1.76 0.00 0.00 0.82 0.00 0.00 66.70 65.47 1b4a h VAL 119 Cb 1.12 1.75 0.00 0.00 -1.52 0.00 0.00 31.29 32.65 1b4a h VAL 119 CO 0.64 0.57 0.00 0.61 0.02 0.00 0.00 177.57 179.40 1b4a n GLY 120 N 0.45 -0.33 2.93 2.17 0.00 -1.07 -5.03 105.19 104.31 1b4a n GLY 120 Ca -0.05 -0.92 -0.12 0.00 0.00 0.00 0.00 46.02 44.92 1b4a n GLY 120 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1b4a s THR 121 N -2.00 0.00 -0.16 2.61 -4.23 -1.26 -0.89 115.64 109.72 1b4a s THR 121 Ca 0.00 -0.03 0.02 0.00 -1.18 0.00 0.00 61.69 60.50 1b4a s THR 121 Cb 0.00 -0.10 0.01 0.00 1.34 0.00 0.00 72.50 73.75 1b4a s THR 121 CO 0.00 -0.02 -0.21 -0.63 -0.54 0.00 0.00 174.62 173.23 1b4a s ILE 122 N -0.02 2.12 0.04 2.99 -1.09 -0.24 -4.97 121.20 120.03 1b4a s ILE 122 Ca -0.01 -0.94 0.06 0.00 -2.23 0.00 0.00 60.65 57.53 1b4a s ILE 122 Cb -0.01 -1.87 -0.03 0.00 -1.58 0.00 0.00 42.46 38.97 1b4a s ILE 122 CO 0.00 0.54 -0.12 0.00 -1.23 0.00 0.00 174.94 174.13 1b4a n GLY 124 N 1.39 1.47 0.10 0.00 0.00 0.29 -4.91 105.19 103.53 1b4a n GLY 124 Ca -0.15 -0.28 -0.18 0.00 0.00 0.00 0.00 46.02 45.41 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 1.87 -0.02 1.61 -0.08 -1.26 -4.23 116.55 114.44 1b4a n ASP 125 Ca 0.00 0.46 0.01 0.00 -1.51 0.00 0.00 54.79 53.74 1b4a n ASP 125 Cb 0.00 -0.89 0.01 0.00 2.34 0.00 0.00 41.12 42.58 1b4a n ASP 125 CO 0.00 0.00 0.00 -0.90 0.12 0.00 0.00 177.20 176.42 1b4a n ASP 126 N -4.45 1.46 -4.22 1.67 5.68 -1.26 -1.61 116.55 113.82 1b4a n ASP 126 Ca -0.28 -1.82 -0.24 0.00 -0.50 0.00 0.00 54.79 51.95 1b4a n ASP 126 Cb 0.59 -0.04 -0.14 0.00 -1.14 0.00 0.00 41.12 40.40 1b4a n ASP 126 CO 0.00 0.00 0.00 -0.89 -1.33 0.00 0.00 177.20 174.98 1b4a s THR 127 N -0.85 1.51 -0.12 2.12 2.01 -1.26 -1.15 115.64 117.90 1b4a s THR 127 Ca 0.02 -1.12 -0.02 0.00 0.31 0.00 0.00 61.69 60.88 1b4a s THR 127 Cb 0.02 -1.32 0.04 0.00 0.01 0.00 0.00 72.50 71.25 1b4a s THR 127 CO 0.00 0.16 0.03 0.00 -0.69 0.00 0.00 174.62 174.12 1b4a s LEU 129 N 1.98 4.11 -0.30 0.00 2.96 0.25 -0.89 118.68 126.78 1b4a s LEU 129 Ca 0.03 0.45 -0.06 0.00 -0.22 0.00 0.00 54.13 54.32 1b4a s LEU 129 Cb -0.14 -2.51 0.02 0.00 0.50 0.00 0.00 46.19 44.06 1b4a s LEU 129 CO -0.06 -0.13 0.08 -0.63 -1.32 0.00 0.00 176.35 174.28 1b4a s ILE 130 N 1.66 3.86 -0.31 6.68 1.01 0.56 -1.07 121.20 133.58 1b4a s ILE 130 Ca 0.18 -0.81 -0.18 0.00 0.00 0.00 0.00 60.65 59.84 1b4a s ILE 130 Cb -0.15 -3.03 -0.02 0.00 0.01 0.00 0.00 42.46 39.28 1b4a s ILE 130 CO 0.09 0.03 0.51 -0.63 0.00 0.00 0.00 174.94 174.94 1b4a s ILE 131 N 1.47 5.04 0.19 2.92 1.09 -0.07 -1.45 121.20 130.39 1b4a s ILE 131 Ca 0.02 0.59 0.05 0.00 -1.10 0.00 0.00 60.65 60.21 1b4a s ILE 131 Cb -0.18 -3.89 -0.04 0.00 -1.06 0.00 0.00 42.46 37.29 1b4a s ILE 131 CO 0.02 -0.07 0.17 0.00 -0.10 0.00 0.00 174.94 174.96 1b4a h ARG 133 N 2.14 0.10 -3.95 0.00 2.43 -1.24 -3.44 114.38 110.41 1b4a h ARG 133 Ca -0.48 -0.01 -0.13 0.00 -0.81 0.00 0.00 59.98 58.55 1b4a h ARG 133 Cb 1.21 -0.02 -0.10 0.00 -0.42 0.00 0.00 29.97 30.63 1b4a h ARG 133 CO 0.63 0.06 -0.26 0.95 -1.51 0.00 0.00 179.97 179.85 1b4a s THR 134 N -6.17 0.00 0.36 0.20 -4.23 -1.26 -5.02 115.64 99.51 1b4a s THR 134 Ca -0.14 -1.58 0.04 0.00 -1.18 0.00 0.00 61.69 58.83 1b4a s THR 134 Cb 0.16 -2.33 0.27 0.00 1.34 0.00 0.00 72.50 71.94 1b4a s THR 134 CO 0.72 0.00 2.00 -0.65 -0.54 0.00 0.00 174.62 176.15 1b4a h PRO 135 N 2.33 0.79 -0.67 3.99 0.11 -1.88 -1.00 132.00 135.67 1b4a h PRO 135 Ca -0.29 -0.05 -0.08 0.00 0.11 0.00 0.00 66.00 65.70 1b4a h PRO 135 Cb 1.25 -0.18 -0.03 0.00 0.11 0.00 0.00 31.00 32.16 1b4a h PRO 135 CO 0.40 0.52 0.11 -0.22 -0.21 0.00 0.00 178.00 178.61 1b4a h LYS 136 N 0.81 1.10 -0.05 1.05 3.64 -1.97 -2.04 116.57 119.12 1b4a h LYS 136 Ca 0.25 -0.29 -0.10 0.00 -1.27 0.00 0.00 60.65 59.24 1b4a h LYS 136 Cb 0.01 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 31.69 1b4a h LYS 136 CO -0.06 1.01 -0.43 -0.44 -2.27 0.00 0.00 179.45 177.25 1b4a h ASP 137 N 1.02 0.11 -0.52 4.20 3.32 -1.74 -2.25 116.42 120.57 1b4a h ASP 137 Ca 0.20 -0.05 -0.07 0.00 0.02 0.00 0.00 57.03 57.14 1b4a h ASP 137 Cb 0.44 -0.03 -0.02 0.00 0.22 0.00 0.00 39.33 39.94 1b4a h ASP 137 CO 0.01 0.53 0.07 0.00 -1.72 0.00 0.00 179.24 178.13 1b4a h ALA 138 N 1.48 0.70 -0.40 3.45 0.00 -0.73 -1.33 119.26 122.43 1b4a h ALA 138 Ca 0.01 -0.25 -0.03 0.00 0.00 0.00 0.00 54.91 54.64 1b4a h ALA 138 Cb 0.80 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.38 1b4a h ALA 138 CO 0.06 0.45 0.14 -0.22 0.00 0.00 0.00 179.25 179.68 1b4a h LYS 139 N 0.76 0.60 -0.32 0.00 1.63 -1.14 -0.83 116.57 117.28 1b4a h LYS 139 Ca 0.16 -0.12 0.04 0.00 -0.85 0.00 0.00 60.65 59.88 1b4a h LYS 139 Cb 0.42 -0.09 -0.04 0.00 -0.60 0.00 0.00 32.23 31.92 1b4a h LYS 139 CO 0.01 0.59 0.08 0.87 -3.45 0.00 0.00 179.45 177.55 1b4a h LYS 140 N 0.50 0.19 -0.79 1.90 1.57 -1.18 -1.74 116.57 117.02 1b4a h LYS 140 Ca 0.13 -0.01 -0.05 0.00 -1.87 0.00 0.00 60.65 58.85 1b4a h LYS 140 Cb 0.22 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.45 1b4a h LYS 140 CO -0.01 0.13 0.31 0.28 -0.57 0.00 0.00 179.45 179.59 1b4a h VAL 141 N 0.20 1.26 -0.30 0.50 2.07 -1.05 -1.78 116.25 117.15 1b4a h VAL 141 Ca 0.15 -0.82 0.00 0.00 0.82 0.00 0.00 66.70 66.85 1b4a h VAL 141 Cb 0.15 0.33 -0.01 0.00 -1.52 0.00 0.00 31.29 30.23 1b4a h VAL 141 CO -0.18 0.34 0.19 -1.28 0.02 0.00 0.00 177.57 176.66 1b4a h SER 142 N 1.14 0.35 -0.32 0.57 0.87 -0.73 -0.79 113.55 114.64 1b4a h SER 142 Ca 0.26 -0.03 -0.01 0.00 -1.23 0.00 0.00 61.79 60.79 1b4a h SER 142 Cb 0.22 -0.09 -0.01 0.00 -0.44 0.00 0.00 62.40 62.08 1b4a h SER 142 CO -0.02 0.27 0.16 0.78 -0.53 0.00 0.00 176.83 177.49 1b4a h ASN 143 N 0.40 0.41 -0.74 6.23 2.35 -1.18 -0.58 115.58 122.47 1b4a h ASN 143 Ca 0.11 -0.11 0.04 0.00 -0.55 0.00 0.00 56.30 55.79 1b4a h ASN 143 Cb -0.02 -0.10 -0.05 0.00 0.05 0.00 0.00 38.32 38.19 1b4a h ASN 143 CO -0.02 0.40 0.45 -0.61 -1.65 0.00 0.00 177.43 176.00 1b4a h GLN 144 N 0.38 0.84 -0.25 0.81 -0.00 -1.07 -0.49 115.11 115.32 1b4a h GLN 144 Ca 0.11 -0.05 -0.07 0.00 -0.00 0.00 0.00 58.65 58.64 1b4a h GLN 144 Cb 0.10 -0.19 -0.01 0.00 0.00 0.00 0.00 27.48 27.38 1b4a h GLN 144 CO -0.02 0.56 -0.10 -0.07 0.00 0.00 0.00 178.83 179.20 1b4a h LEU 145 N 0.86 0.53 -1.22 -2.39 3.38 -0.85 -3.10 115.31 112.53 1b4a h LEU 145 Ca 0.31 -0.39 -0.05 0.00 0.09 0.00 0.00 57.88 57.84 1b4a h LEU 145 Cb 0.08 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.67 1b4a h LEU 145 CO -0.14 0.80 0.02 -0.07 0.09 0.00 0.00 178.44 179.14 1b4a h LEU 146 N 0.25 0.52 -0.29 1.67 -0.00 -0.85 -1.84 115.31 114.76 1b4a h LEU 146 Ca 0.06 -0.09 0.00 0.00 -0.00 0.00 0.00 57.88 57.84 1b4a h LEU 146 Cb 0.59 -0.13 0.00 0.00 -0.00 0.00 0.00 40.66 41.12 1b4a h LEU 146 CO 0.03 0.58 0.00 -1.54 -0.00 0.00 0.00 178.44 177.51 1b4a n SER 147 N -4.28 0.24 0.03 -0.43 3.41 -0.21 -1.73 113.62 110.64 1b4a n SER 147 Ca 0.02 0.56 0.12 0.00 -0.26 0.00 0.00 58.87 59.31 1b4a n SER 147 Cb 0.24 -0.61 0.17 0.00 -0.26 0.00 0.00 64.21 63.74 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 -1.77 0.15 0.00 4.33 2.81 -0.69 -5.09 117.12 116.87 1b4a n MET 148 Ca 0.03 0.03 0.05 0.00 -1.81 0.00 0.00 57.70 55.99 1b4a n MET 148 Cb 0.17 -1.58 0.30 0.00 -0.71 0.00 0.00 33.22 31.40 1b4a n MET 148 CO 0.00 0.00 0.00 1.28 1.51 0.00 0.00 175.97 178.76