#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 0.09 0.25 1.61 4.20 -2.06 0.19 115.11 119.39 1b4a h GLN 5 Ca 0.00 -0.01 -0.01 0.00 0.06 0.00 0.00 58.65 58.69 1b4a h GLN 5 Cb 0.00 -0.02 0.00 0.00 0.30 0.00 0.00 27.48 27.76 1b4a h GLN 5 CO 0.00 0.06 -0.12 -0.09 -0.67 0.00 0.00 178.83 178.01 1b4a h ARG 6 N 0.09 -0.33 -0.90 1.46 2.43 -2.06 -2.84 114.38 112.23 1b4a h ARG 6 Ca 0.28 0.02 0.02 0.00 -0.81 0.00 0.00 59.98 59.49 1b4a h ARG 6 Cb 0.43 0.07 -0.05 0.00 -0.42 0.00 0.00 29.97 30.01 1b4a h ARG 6 CO -0.48 -0.03 0.60 0.45 -1.51 0.00 0.00 179.97 179.00 1b4a h HIS 7 N -0.62 1.12 -0.01 2.20 3.86 -1.96 -1.90 115.15 117.84 1b4a h HIS 7 Ca -0.03 0.03 -0.04 0.00 -1.16 0.00 0.00 60.37 59.17 1b4a h HIS 7 Cb 0.45 -0.38 -0.01 0.00 1.06 0.00 0.00 27.41 28.53 1b4a h HIS 7 CO 0.02 0.69 -0.17 0.82 0.86 0.00 0.00 177.93 180.15 1b4a h ILE 8 N 1.20 1.13 0.12 2.45 2.04 -0.63 -2.66 117.51 121.16 1b4a h ILE 8 Ca 0.34 -0.60 -0.28 0.00 1.00 0.00 0.00 64.86 65.32 1b4a h ILE 8 Cb -0.09 1.31 -0.00 0.00 -0.74 0.00 0.00 36.82 37.29 1b4a h ILE 8 CO -0.08 0.17 -1.34 0.50 0.00 0.00 0.00 178.15 177.40 1b4a h LYS 9 N 0.02 0.26 -0.03 2.37 1.63 -1.11 -3.23 116.57 116.47 1b4a h LYS 9 Ca 0.00 -0.44 0.01 0.00 -0.85 0.00 0.00 60.65 59.37 1b4a h LYS 9 Cb 0.31 0.16 -0.00 0.00 -0.60 0.00 0.00 32.23 32.10 1b4a h LYS 9 CO 0.02 1.17 0.03 0.82 -3.45 0.00 0.00 179.45 178.05 1b4a h ILE 10 N 0.07 0.49 0.00 2.00 2.04 -1.04 0.40 117.51 121.47 1b4a h ILE 10 Ca -0.17 0.00 -0.12 0.00 1.00 0.00 0.00 64.86 65.57 1b4a h ILE 10 Cb 1.98 0.97 -0.02 0.00 -0.74 0.00 0.00 36.82 39.02 1b4a h ILE 10 CO 0.19 0.00 -0.58 0.03 0.00 0.00 0.00 178.15 177.79 1b4a h ARG 11 N 0.00 0.00 0.12 2.37 3.08 -1.55 0.21 114.38 118.61 1b4a h ARG 11 Ca 0.01 0.00 -0.29 0.00 0.07 0.00 0.00 59.98 59.77 1b4a h ARG 11 Cb 0.08 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.13 1b4a h ARG 11 CO -0.00 0.58 -1.40 1.49 -1.07 0.00 0.00 179.97 179.57 1b4a h GLU 12 N 0.00 0.25 0.27 0.04 4.81 -1.04 -2.46 114.58 116.45 1b4a h GLU 12 Ca -0.01 -0.43 -0.01 0.00 -0.13 0.00 0.00 59.36 58.78 1b4a h GLU 12 Cb 1.37 0.16 0.00 0.00 0.63 0.00 0.00 28.75 30.92 1b4a h GLU 12 CO 0.08 1.14 -0.13 0.82 -0.73 0.00 0.00 179.01 180.19 1b4a h ILE 13 N 0.07 0.58 -0.56 2.32 2.04 -1.06 0.21 117.51 121.10 1b4a h ILE 13 Ca -0.19 -0.85 0.01 0.00 1.00 0.00 0.00 64.86 64.83 1b4a h ILE 13 Cb 1.99 0.93 -0.03 0.00 -0.74 0.00 0.00 36.82 38.98 1b4a h ILE 13 CO 0.18 0.13 0.37 -0.29 0.00 0.00 0.00 178.15 178.54 1b4a h ILE 14 N -0.92 1.12 0.00 -0.67 6.09 -0.73 -2.18 117.51 120.23 1b4a h ILE 14 Ca -0.04 -0.25 0.00 0.00 -1.37 0.00 0.00 64.86 63.20 1b4a h ILE 14 Cb 0.50 0.33 0.00 0.00 0.47 0.00 0.00 36.82 38.13 1b4a h ILE 14 CO 0.06 0.13 -0.10 0.24 -3.07 0.00 0.00 178.15 175.41 1b4a h MET 15 N 0.73 0.00 0.00 2.19 2.86 -1.50 -3.38 114.93 115.83 1b4a h MET 15 Ca 0.21 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.85 1b4a h MET 15 Cb -0.04 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.62 1b4a h MET 15 CO -0.05 0.00 0.00 0.43 1.06 0.00 0.00 176.91 178.35 1b4a n SER 16 N -3.71 0.00 -4.01 1.22 7.64 0.72 -4.75 113.62 110.73 1b4a n SER 16 Ca -0.01 -0.14 -0.08 0.00 1.01 0.00 0.00 58.87 59.65 1b4a n SER 16 Cb 0.05 -0.05 -0.09 0.00 -1.01 0.00 0.00 64.21 63.11 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 -2.11 0.32 -1.33 6.43 0.01 -0.82 -5.01 114.94 112.43 1b4a s ASN 17 Ca 0.09 -0.90 -0.07 0.00 -0.71 0.00 0.00 52.86 51.27 1b4a s ASN 17 Cb 0.05 0.27 0.12 0.00 0.41 0.00 0.00 41.25 42.10 1b4a s ASN 17 CO 0.08 -0.67 2.23 0.47 -1.51 0.00 0.00 177.10 177.70 1b4a n ASP 18 N 0.02 6.87 -4.65 -1.22 9.92 -1.26 -4.70 116.55 121.52 1b4a n ASP 18 Ca -0.13 -3.08 -0.43 0.00 -0.53 0.00 0.00 54.79 50.62 1b4a n ASP 18 Cb 0.62 -1.43 -0.02 0.00 -0.64 0.00 0.00 41.12 39.65 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 -0.24 3.85 -0.04 0.53 -1.09 -1.26 -4.89 121.20 118.07 1b4a s ILE 19 Ca 0.49 1.01 0.09 0.00 -2.23 0.00 0.00 60.65 60.01 1b4a s ILE 19 Cb 0.15 -3.71 -0.13 0.00 -1.58 0.00 0.00 42.46 37.18 1b4a s ILE 19 CO -0.05 -0.16 0.15 -0.62 -1.23 0.00 0.00 174.94 173.02 1b4a n GLU 20 N 7.11 1.07 -4.31 2.79 1.02 -1.26 0.82 120.64 127.87 1b4a n GLU 20 Ca 0.16 -0.06 -0.16 0.00 -0.02 0.00 0.00 57.16 57.08 1b4a n GLU 20 Cb 0.44 -1.22 -0.10 0.00 -0.02 0.00 0.00 31.44 30.54 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 -2.50 1.09 0.07 2.62 -4.23 -1.26 -4.78 115.64 106.63 1b4a s THR 21 Ca -0.04 -2.05 -0.18 0.00 -1.18 0.00 0.00 61.69 58.25 1b4a s THR 21 Cb 0.05 -2.22 -0.11 0.00 1.34 0.00 0.00 72.50 71.56 1b4a s THR 21 CO 0.38 -0.43 1.40 -0.61 -0.54 0.00 0.00 174.62 174.82 1b4a h GLN 22 N 2.55 0.49 -0.81 3.99 4.15 -1.99 -2.85 115.11 120.63 1b4a h GLN 22 Ca -0.38 -0.24 0.15 0.00 0.77 0.00 0.00 58.65 58.95 1b4a h GLN 22 Cb 1.21 0.00 -0.15 0.00 0.21 0.00 0.00 27.48 28.76 1b4a h GLN 22 CO 0.64 0.81 -0.27 -0.44 -1.93 0.00 0.00 178.83 177.64 1b4a h ASP 23 N 0.18 -0.97 -0.68 -0.69 3.45 -1.98 0.53 116.42 116.25 1b4a h ASP 23 Ca 0.04 0.26 0.04 0.00 0.43 0.00 0.00 57.03 57.79 1b4a h ASP 23 Cb 0.69 0.57 -0.05 0.00 -0.56 0.00 0.00 39.33 39.99 1b4a h ASP 23 CO 0.04 -0.28 0.42 -0.33 -1.57 0.00 0.00 179.24 177.52 1b4a h GLU 24 N -0.04 0.78 -0.41 3.56 5.08 -1.95 -0.53 114.58 121.07 1b4a h GLU 24 Ca 0.36 -0.05 -0.03 0.00 -1.00 0.00 0.00 59.36 58.64 1b4a h GLU 24 Cb 0.59 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.65 1b4a h GLU 24 CO -0.84 0.52 0.13 1.25 -1.00 0.00 0.00 179.01 179.07 1b4a h LEU 25 N 0.81 0.60 -0.96 1.33 6.46 -0.14 -1.55 115.31 121.86 1b4a h LEU 25 Ca 0.28 -0.20 0.06 0.00 -0.12 0.00 0.00 57.88 57.90 1b4a h LEU 25 Cb 0.06 -0.16 -0.06 0.00 -0.73 0.00 0.00 40.66 39.77 1b4a h LEU 25 CO -0.12 0.64 0.61 0.58 -0.62 0.00 0.00 178.44 179.53 1b4a h VAL 26 N 0.53 1.09 0.00 1.05 2.07 0.25 -1.91 116.25 119.32 1b4a h VAL 26 Ca 0.13 -0.39 -0.10 0.00 0.82 0.00 0.00 66.70 67.16 1b4a h VAL 26 Cb 0.25 -0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 29.87 1b4a h VAL 26 CO -0.00 0.21 -0.49 0.44 0.02 0.00 0.00 177.57 177.74 1b4a h ASP 27 N 1.13 0.00 0.07 0.57 5.19 -0.59 -2.98 116.42 119.81 1b4a h ASP 27 Ca 0.41 0.00 -0.12 0.00 -0.62 0.00 0.00 57.03 56.70 1b4a h ASP 27 Cb 0.14 0.00 0.01 0.00 0.18 0.00 0.00 39.33 39.66 1b4a h ASP 27 CO -0.16 0.49 -0.51 0.03 -3.12 0.00 0.00 179.24 175.97 1b4a h ARG 28 N 0.00 0.22 -0.61 3.56 2.47 -0.54 -3.01 114.38 116.47 1b4a h ARG 28 Ca -0.00 -0.33 -0.09 0.00 -1.26 0.00 0.00 59.98 58.30 1b4a h ARG 28 Cb 0.90 0.12 -0.02 0.00 -1.65 0.00 0.00 29.97 29.32 1b4a h ARG 28 CO 0.06 1.13 0.04 -0.07 0.56 0.00 0.00 179.97 181.69 1b4a h LEU 29 N -0.52 1.01 -0.96 3.04 3.38 -1.52 -2.24 115.31 117.50 1b4a h LEU 29 Ca -0.08 -0.26 -0.10 0.00 0.09 0.00 0.00 57.88 57.52 1b4a h LEU 29 Cb 1.36 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 41.83 1b4a h LEU 29 CO 0.10 1.04 -0.33 0.03 0.09 0.00 0.00 178.44 179.36 1b4a h ARG 30 N 0.96 0.35 -0.00 1.13 3.08 -1.55 -0.87 114.38 117.48 1b4a h ARG 30 Ca 0.18 -0.15 0.00 0.00 0.07 0.00 0.00 59.98 60.08 1b4a h ARG 30 Cb 0.50 -0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.54 1b4a h ARG 30 CO 0.02 0.64 -0.05 -0.85 -1.07 0.00 0.00 179.97 178.67 1b4a n GLU 31 N -4.08 0.16 0.00 0.04 0.28 -1.12 -2.76 120.64 113.15 1b4a n GLU 31 Ca -0.01 -0.02 0.12 0.00 -0.16 0.00 0.00 57.16 57.10 1b4a n GLU 31 Cb 0.44 -1.50 0.21 0.00 1.43 0.00 0.00 31.44 32.01 1b4a n GLU 31 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1b4a n ALA 32 N -1.41 3.03 0.00 -1.84 0.00 -0.86 -4.94 120.51 114.50 1b4a n ALA 32 Ca 0.09 -0.56 0.00 0.00 0.00 0.00 0.00 53.44 52.97 1b4a n ALA 32 Cb 0.31 -0.95 0.00 0.00 0.00 0.00 0.00 19.45 18.81 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 1.34 1.07 3.25 0.00 0.00 -1.11 -5.07 105.19 104.67 1b4a n GLY 33 Ca 0.13 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.76 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 3.32 -0.50 1.61 0.40 -0.38 -5.01 117.98 115.41 1b4a s PHE 34 Ca 0.00 -1.60 -0.29 0.00 -0.60 0.00 0.00 56.93 54.45 1b4a s PHE 34 Cb 0.00 -2.62 0.02 0.00 0.51 0.00 0.00 43.02 40.94 1b4a s PHE 34 CO 0.00 -0.80 1.23 1.21 0.70 0.00 0.00 175.22 177.56 1b4a s ASN 35 N 1.69 6.48 0.12 1.36 2.47 -1.26 -3.48 114.94 122.31 1b4a s ASN 35 Ca 0.01 0.42 0.03 0.00 0.42 0.00 0.00 52.86 53.74 1b4a s ASN 35 Cb -0.21 -2.55 -0.04 0.00 -1.45 0.00 0.00 41.25 37.00 1b4a s ASN 35 CO 0.02 -1.40 -0.08 0.68 -3.72 0.00 0.00 177.10 172.59 1b4a s VAL 36 N 4.94 0.93 0.26 -5.21 -7.23 -1.26 -5.11 120.40 107.72 1b4a s VAL 36 Ca 0.50 -1.97 0.06 0.00 -1.81 0.00 0.00 61.98 58.76 1b4a s VAL 36 Cb -0.09 -1.73 -0.03 0.00 0.56 0.00 0.00 36.38 35.09 1b4a s VAL 36 CO 0.30 -0.79 0.30 0.42 -0.31 0.00 0.00 175.10 175.02 1b4a s THR 37 N -3.39 4.69 0.52 5.32 -4.23 -1.26 -5.01 115.64 112.29 1b4a s THR 37 Ca 0.13 -1.18 0.19 0.00 -1.18 0.00 0.00 61.69 59.65 1b4a s THR 37 Cb 0.03 -3.59 0.31 0.00 1.34 0.00 0.00 72.50 70.59 1b4a s THR 37 CO -0.02 -0.31 2.11 -0.61 -0.54 0.00 0.00 174.62 175.25 1b4a h GLN 38 N 1.28 0.00 -0.16 3.99 5.75 -2.01 -2.44 115.11 121.52 1b4a h GLN 38 Ca -0.49 0.00 -0.21 0.00 -0.15 0.00 0.00 58.65 57.79 1b4a h GLN 38 Cb 1.24 0.00 0.01 0.00 1.07 0.00 0.00 27.48 29.79 1b4a h GLN 38 CO 0.60 0.00 -0.75 0.00 -2.65 0.00 0.00 178.83 176.03 1b4a h ALA 39 N 1.93 0.37 -0.53 3.38 0.00 -1.99 -2.56 119.26 119.86 1b4a h ALA 39 Ca 0.07 -0.59 -0.09 0.00 0.00 0.00 0.00 54.91 54.30 1b4a h ALA 39 Cb 0.27 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 1b4a h ALA 39 CO -0.00 0.70 -0.01 1.15 0.00 0.00 0.00 179.25 181.09 1b4a h THR 40 N 0.52 1.26 -0.28 0.00 2.02 -1.85 -2.18 112.91 112.39 1b4a h THR 40 Ca -0.04 -1.11 -0.12 0.00 0.77 0.00 0.00 66.41 65.91 1b4a h THR 40 Cb 1.37 0.92 -0.01 0.00 -1.74 0.00 0.00 68.15 68.69 1b4a h THR 40 CO 0.15 0.39 -0.31 0.58 0.37 0.00 0.00 175.52 176.71 1b4a h VAL 41 N 0.81 1.28 -0.33 3.16 2.07 -1.55 -0.72 116.25 120.98 1b4a h VAL 41 Ca 0.15 -1.41 -0.06 0.00 0.82 0.00 0.00 66.70 66.20 1b4a h VAL 41 Cb 0.54 1.40 -0.02 0.00 -1.52 0.00 0.00 31.29 31.69 1b4a h VAL 41 CO 0.03 0.45 -0.05 -1.28 0.02 0.00 0.00 177.57 176.75 1b4a h SER 42 N 0.51 0.49 1.10 0.57 0.87 -1.27 -0.48 113.55 115.35 1b4a h SER 42 Ca 0.06 -0.11 -0.18 0.00 -1.23 0.00 0.00 61.79 60.34 1b4a h SER 42 Cb 0.79 -0.13 -0.03 0.00 -0.44 0.00 0.00 62.40 62.59 1b4a h SER 42 CO 0.06 0.60 -0.85 -0.09 -0.53 0.00 0.00 176.83 176.02 1b4a h ARG 43 N 0.49 0.00 -0.45 2.24 2.43 -1.14 -3.14 114.38 114.81 1b4a h ARG 43 Ca 0.10 0.00 -0.10 0.00 -0.81 0.00 0.00 59.98 59.17 1b4a h ARG 43 Cb 0.39 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.93 1b4a h ARG 43 CO 0.02 0.85 -0.11 -0.44 -1.51 0.00 0.00 179.97 178.77 1b4a h ASP 44 N 0.00 0.88 -0.77 -3.80 3.32 -0.58 -0.34 116.42 115.13 1b4a h ASP 44 Ca -0.01 -0.36 0.03 0.00 0.02 0.00 0.00 57.03 56.71 1b4a h ASP 44 Cb 1.63 -0.24 -0.05 0.00 0.22 0.00 0.00 39.33 40.89 1b4a h ASP 44 CO 0.11 1.04 0.49 0.40 -1.72 0.00 0.00 179.24 179.56 1b4a h ILE 45 N 0.71 1.12 -0.10 0.35 2.04 -1.12 0.73 117.51 121.24 1b4a h ILE 45 Ca 0.11 -0.33 -0.12 0.00 1.00 0.00 0.00 64.86 65.53 1b4a h ILE 45 Cb 0.66 0.07 0.00 0.00 -0.74 0.00 0.00 36.82 36.82 1b4a h ILE 45 CO 0.05 0.18 -0.38 0.11 0.00 0.00 0.00 178.15 178.10 1b4a h LYS 46 N 0.96 0.44 -0.59 2.37 1.57 -1.48 -2.12 116.57 117.72 1b4a h LYS 46 Ca 0.31 -0.34 0.05 0.00 -1.87 0.00 0.00 60.65 58.80 1b4a h LYS 46 Cb 0.00 0.06 -0.05 0.00 0.08 0.00 0.00 32.23 32.33 1b4a h LYS 46 CO -0.11 0.97 0.32 0.93 -0.57 0.00 0.00 179.45 180.99 1b4a h GLU 47 N 0.01 0.60 0.00 3.15 5.08 -0.78 -2.21 114.58 120.43 1b4a h GLU 47 Ca -0.02 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.31 1b4a h GLU 47 Cb 1.02 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 30.13 1b4a h GLU 47 CO 0.08 0.40 -0.10 -1.33 -1.00 0.00 0.00 179.01 177.06 1b4a n MET 48 N -4.82 0.13 -3.73 2.33 2.81 0.22 -4.98 117.12 109.09 1b4a n MET 48 Ca 0.06 0.09 -0.25 0.00 -1.81 0.00 0.00 57.70 55.79 1b4a n MET 48 Cb 0.14 -1.64 0.02 0.00 -0.71 0.00 0.00 33.22 31.03 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 -1.86 -3.11 -1.71 0.03 6.02 -0.80 -4.99 117.38 110.95 1b4a n GLN 49 Ca 0.06 0.53 -0.29 0.00 -0.01 0.00 0.00 57.00 57.28 1b4a n GLN 49 Cb 0.38 -4.70 0.14 0.00 1.02 0.00 0.00 30.24 27.08 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 -6.60 2.23 0.13 1.08 1.43 -1.21 -4.49 118.68 111.25 1b4a s LEU 50 Ca 0.19 0.74 0.05 0.00 -1.03 0.00 0.00 54.13 54.08 1b4a s LEU 50 Cb -0.06 -3.03 -0.04 0.00 0.03 0.00 0.00 46.19 43.09 1b4a s LEU 50 CO 0.84 -2.47 -0.12 -0.69 0.23 0.00 0.00 176.35 174.15 1b4a s VAL 51 N -3.48 1.20 -0.91 -1.59 1.01 0.17 -4.81 120.40 111.98 1b4a s VAL 51 Ca 0.66 -1.86 -0.15 0.00 0.00 0.00 0.00 61.98 60.63 1b4a s VAL 51 Cb -0.11 -1.64 0.20 0.00 0.00 0.00 0.00 36.38 34.83 1b4a s VAL 51 CO 0.52 -0.59 0.93 -0.54 0.00 0.00 0.00 175.10 175.42 1b4a s LYS 52 N -3.17 3.70 0.18 2.72 -0.14 -1.25 -0.01 119.74 121.78 1b4a s LYS 52 Ca 0.12 -2.40 -0.18 0.00 -1.36 0.00 0.00 55.97 52.15 1b4a s LYS 52 Cb -0.01 -4.59 -0.08 0.00 -1.68 0.00 0.00 37.83 31.47 1b4a s LYS 52 CO 0.02 -1.42 0.66 0.14 -0.76 0.00 0.00 175.35 173.99 1b4a s VAL 53 N 0.65 4.65 0.39 3.17 -7.23 -0.87 -4.73 120.40 116.43 1b4a s VAL 53 Ca 0.24 1.18 -0.27 0.00 -1.81 0.00 0.00 61.98 61.32 1b4a s VAL 53 Cb -0.08 -3.85 -0.09 0.00 0.56 0.00 0.00 36.38 32.92 1b4a s VAL 53 CO -0.09 0.27 1.34 -2.16 -0.31 0.00 0.00 175.10 174.15 1b4a s PRO 54 N -1.83 4.03 0.10 4.82 0.04 -1.26 -1.19 135.00 139.71 1b4a s PRO 54 Ca 0.40 2.24 0.01 0.00 0.04 0.00 0.00 61.00 63.69 1b4a s PRO 54 Cb -0.17 -2.83 0.01 0.00 0.04 0.00 0.00 34.50 31.56 1b4a s PRO 54 CO 0.21 -0.47 0.12 -1.33 0.04 0.00 0.00 177.00 175.56 1b4a n MET 55 N 0.25 1.04 0.29 4.56 2.81 0.18 -4.88 117.12 121.37 1b4a n MET 55 Ca 0.03 -0.55 -0.16 0.00 -1.81 0.00 0.00 57.70 55.20 1b4a n MET 55 Cb 0.43 -0.02 -0.09 0.00 -0.71 0.00 0.00 33.22 32.84 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 0.51 -0.69 -0.29 3.04 0.00 -1.97 -3.16 119.26 116.68 1b4a h ALA 56 Ca -0.05 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.65 1b4a h ALA 56 Cb 0.22 0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.26 1b4a h ALA 56 CO 0.07 -0.88 -0.05 -2.95 0.00 0.00 0.00 179.25 175.44 1b4a h ASN 57 N -0.71 0.44 0.00 0.00 -0.00 -2.04 -3.46 115.58 109.82 1b4a h ASN 57 Ca -0.07 -0.09 0.00 0.00 -0.00 0.00 0.00 56.30 56.14 1b4a h ASN 57 Cb 0.54 -0.12 0.00 0.00 -0.00 0.00 0.00 38.32 38.74 1b4a h ASN 57 CO 0.12 0.54 0.00 0.61 -0.00 0.00 0.00 177.43 178.70 1b4a n GLY 58 N -0.84 0.24 3.83 9.14 0.00 -1.20 -5.12 105.19 111.24 1b4a n GLY 58 Ca 0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.71 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 3.81 -0.20 1.61 0.52 -1.26 -4.67 118.95 118.75 1b4a s ARG 59 Ca 0.00 1.03 -0.05 0.00 -0.52 0.00 0.00 55.73 56.19 1b4a s ARG 59 Cb 0.00 -2.11 -0.02 0.00 0.52 0.00 0.00 34.95 33.33 1b4a s ARG 59 CO 0.00 -0.39 -0.00 0.71 0.02 0.00 0.00 175.30 175.63 1b4a s TYR 60 N -2.54 3.03 0.00 -0.53 4.12 -1.26 0.51 117.35 120.67 1b4a s TYR 60 Ca 0.60 -0.49 0.00 0.00 0.02 0.00 0.00 57.07 57.20 1b4a s TYR 60 Cb -0.11 -2.08 0.00 0.00 -1.52 0.00 0.00 41.96 38.24 1b4a s TYR 60 CO 0.31 -0.26 0.00 0.36 0.02 0.00 0.00 175.55 175.98 1b4a n LYS 61 N 4.28 1.85 -3.84 -0.62 2.85 -0.33 -4.72 118.16 117.63 1b4a n LYS 61 Ca -0.17 0.00 -0.36 0.00 -1.05 0.00 0.00 58.31 56.73 1b4a n LYS 61 Cb 0.52 0.00 -0.13 0.00 -0.65 0.00 0.00 35.03 34.76 1b4a n LYS 61 CO 0.00 0.00 0.00 0.71 -0.05 0.00 0.00 177.40 178.06 1b4a s TYR 62 N 0.93 3.10 0.00 5.58 2.02 0.24 -2.06 117.35 127.16 1b4a s TYR 62 Ca 0.00 -1.15 0.00 0.00 -0.37 0.00 0.00 57.07 55.55 1b4a s TYR 62 Cb 0.00 -2.17 0.00 0.00 -0.40 0.00 0.00 41.96 39.39 1b4a s TYR 62 CO 0.00 -0.62 0.00 -1.13 -1.57 0.00 0.00 175.55 172.23 1b4a n SER 63 N 4.79 0.02 -4.52 2.29 3.41 0.99 -4.71 113.62 115.88 1b4a n SER 63 Ca -0.16 0.00 -0.32 0.00 -0.26 0.00 0.00 58.87 58.13 1b4a n SER 63 Cb 0.48 0.00 -0.12 0.00 -0.26 0.00 0.00 64.21 64.31 1b4a n SER 63 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 1b4a s LEU 64 N 0.00 2.90 0.20 1.04 1.43 -1.26 0.41 118.68 123.40 1b4a s LEU 64 Ca 0.00 -0.23 0.21 0.00 -1.03 0.00 0.00 54.13 53.08 1b4a s LEU 64 Cb 0.00 -1.66 0.89 0.00 0.03 0.00 0.00 46.19 45.46 1b4a s LEU 64 CO 0.00 0.30 1.64 -2.65 0.23 0.00 0.00 176.35 175.87 1b4a n PRO 65 N 1.80 0.15 0.00 1.29 -0.02 -1.26 -0.75 135.00 136.20 1b4a n PRO 65 Ca -0.16 0.39 0.05 0.00 -2.02 0.00 0.00 63.50 61.77 1b4a n PRO 65 Cb 0.52 -1.79 0.28 0.00 -0.02 0.00 0.00 33.50 32.50 1b4a n PRO 65 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1b4a n SER 66 N -2.06 0.00 -4.43 2.55 7.64 -1.26 -3.64 113.62 112.41 1b4a n SER 66 Ca 0.02 0.07 -0.44 0.00 1.01 0.00 0.00 58.87 59.54 1b4a n SER 66 Cb 0.21 -0.25 0.00 0.00 -1.01 0.00 0.00 64.21 63.16 1b4a n SER 66 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1b4a n ASP 67 N -1.25 5.11 0.10 6.43 -0.08 0.07 -4.79 116.55 122.14 1b4a n ASP 67 Ca 0.06 -2.97 0.05 0.00 -1.51 0.00 0.00 54.79 50.42 1b4a n ASP 67 Cb 0.08 -1.61 0.08 0.00 2.34 0.00 0.00 41.12 42.01 1b4a n ASP 67 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1b4a n GLN 68 N 6.23 0.02 -0.45 -0.67 6.02 -1.24 -1.50 117.38 125.78 1b4a n GLN 68 Ca 0.41 0.61 0.09 0.00 -0.01 0.00 0.00 57.00 58.09 1b4a n GLN 68 Cb 0.43 -1.60 0.31 0.00 1.02 0.00 0.00 30.24 30.40 1b4a n GLN 68 CO 0.00 0.00 0.00 2.89 -1.01 0.00 0.00 177.06 178.94 1b4a n ARG 69 N -1.97 3.02 0.00 -1.09 1.85 -1.26 -4.54 116.66 112.67 1b4a n ARG 69 Ca 0.04 -2.45 0.00 0.00 -1.00 0.00 0.00 57.85 54.44 1b4a n ARG 69 Cb 0.72 -1.68 0.00 0.00 -1.05 0.00 0.00 32.46 30.45 1b4a n ARG 69 CO 0.00 0.00 0.00 0.34 -0.01 0.00 0.00 177.63 177.96 1b4a n PHE 70 N 1.17 0.00 -3.93 2.89 -0.00 -0.56 -4.81 117.46 112.23 1b4a n PHE 70 Ca 0.22 0.00 -0.30 0.00 -0.00 0.00 0.00 57.45 57.37 1b4a n PHE 70 Cb 0.69 -0.42 -0.15 0.00 -0.00 0.00 0.00 39.48 39.61 1b4a n PHE 70 CO 0.00 0.00 0.00 1.21 -0.00 0.00 0.00 176.76 177.97 1b4a s ASN 71 N -2.61 4.43 0.05 -2.13 3.84 -1.26 -5.03 114.94 112.23 1b4a s ASN 71 Ca 0.00 -2.37 -0.17 0.00 0.21 0.00 0.00 52.86 50.53 1b4a s ASN 71 Cb 0.00 -1.47 -0.17 0.00 -0.55 0.00 0.00 41.25 39.06 1b4a s ASN 71 CO 0.00 -0.33 1.25 1.55 -2.79 0.00 0.00 177.10 176.78 1b4a h PRO 72 N 7.29 0.54 -0.02 0.43 0.14 -1.87 -2.90 132.00 135.61 1b4a h PRO 72 Ca -0.06 -0.42 -0.00 0.00 0.14 0.00 0.00 66.00 65.66 1b4a h PRO 72 Cb 0.97 0.08 -0.00 0.00 0.14 0.00 0.00 31.00 32.19 1b4a h PRO 72 CO 0.56 1.05 0.01 -0.07 0.14 0.00 0.00 178.00 179.68 1b4a h LEU 73 N 0.16 0.03 -0.55 1.56 3.38 -1.96 -0.74 115.31 117.19 1b4a h LEU 73 Ca -0.03 -0.08 0.01 0.00 0.09 0.00 0.00 57.88 57.87 1b4a h LEU 73 Cb 1.12 -0.01 -0.03 0.00 0.09 0.00 0.00 40.66 41.83 1b4a h LEU 73 CO 0.10 0.10 0.35 1.56 0.09 0.00 0.00 178.44 180.65 1b4a h GLN 74 N -0.05 0.69 -0.82 1.13 4.20 -2.01 -1.26 115.11 116.99 1b4a h GLN 74 Ca 0.01 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.67 1b4a h GLN 74 Cb 0.08 -0.16 -0.04 0.00 0.30 0.00 0.00 27.48 27.67 1b4a h GLN 74 CO -0.00 0.46 0.49 0.87 -0.67 0.00 0.00 178.83 179.98 1b4a h LYS 75 N 0.72 1.12 -0.08 1.46 1.57 -1.38 -1.45 116.57 118.52 1b4a h LYS 75 Ca 0.21 -0.10 -0.00 0.00 -1.87 0.00 0.00 60.65 58.88 1b4a h LYS 75 Cb -0.05 -0.23 -0.00 0.00 0.08 0.00 0.00 32.23 32.02 1b4a h LYS 75 CO -0.06 0.79 0.03 1.25 -0.57 0.00 0.00 179.45 180.89 1b4a h LEU 76 N 1.14 0.11 -0.22 2.94 6.46 -0.53 0.32 115.31 125.54 1b4a h LEU 76 Ca 0.29 -0.15 0.04 0.00 -0.12 0.00 0.00 57.88 57.95 1b4a h LEU 76 Cb -0.04 -0.03 -0.04 0.00 -0.73 0.00 0.00 40.66 39.82 1b4a h LEU 76 CO -0.05 0.23 -0.06 0.50 -0.62 0.00 0.00 178.44 178.44 1b4a h LYS 77 N -0.02 -0.01 -0.56 1.25 3.64 -0.91 1.00 116.57 120.95 1b4a h LYS 77 Ca 0.03 0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.42 1b4a h LYS 77 Cb 0.16 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 31.95 1b4a h LYS 77 CO -0.00 -0.01 0.36 0.00 -2.27 0.00 0.00 179.45 177.53 1b4a h ARG 78 N -0.01 0.72 -0.14 1.90 3.08 -1.13 -2.31 114.38 116.48 1b4a h ARG 78 Ca 0.11 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 60.09 1b4a h ARG 78 Cb 0.17 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 30.06 1b4a h ARG 78 CO -0.23 0.48 0.01 0.00 -1.07 0.00 0.00 179.97 179.15 1b4a h ALA 79 N 1.21 0.19 -0.23 0.04 0.00 -0.44 -3.02 119.26 117.02 1b4a h ALA 79 Ca 0.21 -0.18 0.03 0.00 0.00 0.00 0.00 54.91 54.96 1b4a h ALA 79 Cb -0.07 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.64 1b4a h ALA 79 CO -0.05 -0.12 0.07 -0.07 0.00 0.00 0.00 179.25 179.07 1b4a h LEU 80 N -0.01 0.06 -2.11 0.00 3.38 -0.71 0.01 115.31 115.94 1b4a h LEU 80 Ca 0.04 0.03 0.08 0.00 0.09 0.00 0.00 57.88 58.12 1b4a h LEU 80 Cb 0.35 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.11 1b4a h LEU 80 CO 0.01 0.07 0.26 0.58 0.09 0.00 0.00 178.44 179.44 1b4a h VAL 81 N 0.17 0.59 0.06 1.22 2.07 -1.45 0.12 116.25 119.03 1b4a h VAL 81 Ca 0.10 0.00 -0.29 0.00 0.82 0.00 0.00 66.70 67.33 1b4a h VAL 81 Cb 0.08 0.81 -0.02 0.00 -1.52 0.00 0.00 31.29 30.63 1b4a h VAL 81 CO -0.12 0.00 -1.57 0.44 0.02 0.00 0.00 177.57 176.34 1b4a h ASP 82 N 0.00 0.21 0.00 0.57 3.45 -1.15 -3.42 116.42 116.07 1b4a h ASP 82 Ca 0.13 -0.72 0.00 0.00 0.43 0.00 0.00 57.03 56.87 1b4a h ASP 82 Cb 0.65 -0.07 0.00 0.00 -0.56 0.00 0.00 39.33 39.35 1b4a h ASP 82 CO -0.00 1.66 -1.08 1.33 -1.57 0.00 0.00 179.24 179.58 1b4a n VAL 83 N -4.00 0.00 -1.70 -1.35 0.24 -0.11 -4.93 118.33 106.47 1b4a n VAL 83 Ca -0.31 -0.24 -0.41 0.00 -2.04 0.00 0.00 64.34 61.34 1b4a n VAL 83 Cb 0.85 0.65 0.01 0.00 -1.47 0.00 0.00 33.84 33.88 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 -1.61 2.22 0.03 6.34 7.35 0.39 -0.92 117.46 131.26 1b4a n PHE 84 Ca 0.00 0.51 0.00 0.00 -0.76 0.00 0.00 57.45 57.20 1b4a n PHE 84 Cb 0.28 -2.39 0.00 0.00 0.35 0.00 0.00 39.48 37.72 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 -0.04 0.18 -3.62 -2.13 5.41 -0.44 -4.82 119.36 113.90 1b4a n ILE 85 Ca 0.06 0.06 -0.14 0.00 1.00 0.00 0.00 62.75 63.73 1b4a n ILE 85 Cb 0.39 -0.97 -0.06 0.00 -0.71 0.00 0.00 39.64 38.29 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 0.96 -0.04 0.38 2.20 -1.09 -5.01 119.74 115.14 1b4a s LYS 86 Ca 0.00 -0.19 0.00 0.00 -0.36 0.00 0.00 55.97 55.42 1b4a s LYS 86 Cb 0.00 0.43 0.03 0.00 -1.51 0.00 0.00 37.83 36.78 1b4a s LYS 86 CO 0.00 -0.32 -0.00 -1.17 -0.36 0.00 0.00 175.35 173.50 1b4a s LEU 87 N -1.78 1.06 0.27 5.43 2.96 -1.26 -0.53 118.68 124.84 1b4a s LEU 87 Ca -0.07 -0.03 0.02 0.00 -0.22 0.00 0.00 54.13 53.83 1b4a s LEU 87 Cb -0.01 -0.26 -0.04 0.00 0.50 0.00 0.00 46.19 46.38 1b4a s LEU 87 CO 0.01 -0.11 0.16 -0.62 -1.32 0.00 0.00 176.35 174.47 1b4a s ASP 88 N 1.17 1.10 -0.13 3.68 3.68 -0.50 -5.00 116.67 120.67 1b4a s ASP 88 Ca -0.08 -1.52 -0.34 0.00 2.13 0.00 0.00 52.55 52.74 1b4a s ASP 88 Cb -0.13 0.39 0.15 0.00 -1.45 0.00 0.00 42.92 41.88 1b4a s ASP 88 CO -0.02 -0.89 1.42 -0.83 0.13 0.00 0.00 175.17 174.98 1b4a s GLY 89 N -3.30 -0.44 -0.20 2.66 0.00 -1.26 -0.19 107.32 104.59 1b4a s GLY 89 Ca 0.38 1.13 -0.14 0.00 0.00 0.00 0.00 44.72 46.09 1b4a s GLY 89 CO 0.17 0.26 0.51 -1.08 0.00 0.00 0.00 173.10 172.96 1b4a s THR 90 N -2.05 -0.01 0.00 0.90 -1.32 -0.79 -5.01 115.64 107.35 1b4a s THR 90 Ca 0.14 0.04 0.00 0.00 -1.21 0.00 0.00 61.69 60.66 1b4a s THR 90 Cb 0.06 -0.73 0.00 0.00 -1.51 0.00 0.00 72.50 70.32 1b4a s THR 90 CO -0.06 0.02 0.00 0.61 -2.21 0.00 0.00 174.62 172.98 1b4a n GLY 91 N 3.67 4.04 1.57 6.08 0.00 -1.26 -1.34 105.19 117.95 1b4a n GLY 91 Ca -0.19 0.04 0.10 0.00 0.00 0.00 0.00 46.02 45.97 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 7.46 4.68 -4.61 1.61 6.94 -1.26 -4.29 115.26 125.79 1b4a n ASN 92 Ca 0.00 -2.38 -0.32 0.00 -0.02 0.00 0.00 54.58 51.86 1b4a n ASN 92 Cb 0.00 -0.57 -0.10 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 -1.72 3.22 -0.07 -4.53 1.43 -0.45 -1.46 118.68 115.11 1b4a s LEU 93 Ca 0.51 -0.14 0.02 0.00 -1.03 0.00 0.00 54.13 53.49 1b4a s LEU 93 Cb 0.32 -1.86 0.02 0.00 0.03 0.00 0.00 46.19 44.70 1b4a s LEU 93 CO 0.26 0.27 -0.10 -0.76 0.23 0.00 0.00 176.35 176.25 1b4a s LEU 94 N -1.52 1.52 -0.27 1.79 1.02 -0.59 -1.89 118.68 118.73 1b4a s LEU 94 Ca 0.18 -0.26 -0.03 0.00 0.02 0.00 0.00 54.13 54.04 1b4a s LEU 94 Cb -0.11 -0.75 0.03 0.00 0.02 0.00 0.00 46.19 45.38 1b4a s LEU 94 CO 0.09 -0.00 -0.01 -0.69 0.02 0.00 0.00 176.35 175.75 1b4a s VAL 95 N 0.85 3.15 -0.22 -1.59 1.01 0.74 -0.40 120.40 123.94 1b4a s VAL 95 Ca -0.11 -1.04 -0.07 0.00 0.00 0.00 0.00 61.98 60.75 1b4a s VAL 95 Cb -0.15 -2.66 -0.03 0.00 0.00 0.00 0.00 36.38 33.54 1b4a s VAL 95 CO 0.01 0.09 0.06 -0.22 0.00 0.00 0.00 175.10 175.05 1b4a s LEU 96 N 1.35 3.54 -0.15 3.92 0.20 -0.08 -1.41 118.68 126.04 1b4a s LEU 96 Ca -0.01 -0.11 -0.07 0.00 0.69 0.00 0.00 54.13 54.63 1b4a s LEU 96 Cb -0.18 -1.93 -0.04 0.00 -0.43 0.00 0.00 46.19 43.62 1b4a s LEU 96 CO -0.02 0.04 0.08 -0.60 -0.29 0.00 0.00 176.35 175.57 1b4a s ARG 97 N 1.14 3.68 0.39 1.98 3.52 0.31 -0.63 118.95 129.34 1b4a s ARG 97 Ca 0.04 -0.27 0.04 0.00 -0.13 0.00 0.00 55.73 55.40 1b4a s ARG 97 Cb -0.14 -3.16 -0.03 0.00 -1.56 0.00 0.00 34.95 30.05 1b4a s ARG 97 CO 0.03 0.50 0.12 0.95 -0.81 0.00 0.00 175.30 176.09 1b4a s THR 98 N -0.26 0.67 0.69 4.11 -4.23 -0.21 -1.33 115.64 115.08 1b4a s THR 98 Ca 0.09 -2.00 -0.16 0.00 -1.18 0.00 0.00 61.69 58.44 1b4a s THR 98 Cb -0.12 -2.43 0.01 0.00 1.34 0.00 0.00 72.50 71.31 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 -3.57 3.44 0.03 4.79 1.02 -0.10 -4.78 118.68 119.51 1b4a s LEU 99 Ca 0.26 2.42 -0.37 0.00 0.02 0.00 0.00 54.13 56.47 1b4a s LEU 99 Cb 0.04 -4.60 -0.17 0.00 0.02 0.00 0.00 46.19 41.48 1b4a s LEU 99 CO 0.15 -2.08 1.37 -0.81 0.02 0.00 0.00 176.35 174.99 1b4a n PRO 100 N -2.32 1.05 -1.67 1.29 -0.04 -1.26 -2.54 135.00 129.50 1b4a n PRO 100 Ca 0.14 0.38 -0.08 0.00 -0.04 0.00 0.00 63.50 63.89 1b4a n PRO 100 Cb 0.50 -2.01 -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 2.64 0.56 0.03 0.55 0.00 -0.73 -4.91 105.19 103.33 1b4a n GLY 101 Ca 0.19 -0.60 0.01 0.00 0.00 0.00 0.00 46.02 45.62 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 0.53 0.66 -0.06 1.61 3.02 -1.03 -4.74 115.26 115.25 1b4a n ASN 102 Ca -0.09 -0.83 -0.08 0.00 -0.03 0.00 0.00 54.58 53.55 1b4a n ASN 102 Cb 0.41 0.43 -0.01 0.00 -0.61 0.00 0.00 39.78 40.00 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 0.21 0.23 -0.43 5.41 0.00 -1.70 -2.94 119.26 120.05 1b4a h ALA 103 Ca 0.00 0.06 0.03 0.00 0.00 0.00 0.00 54.91 55.00 1b4a h ALA 103 Cb 0.04 0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.88 1b4a h ALA 103 CO 0.00 -0.40 0.22 1.25 0.00 0.00 0.00 179.25 180.32 1b4a h HIS 104 N 0.11 0.41 -0.38 0.00 -0.00 -1.80 -1.75 115.15 111.74 1b4a h HIS 104 Ca 0.11 0.02 0.08 0.00 -0.00 0.00 0.00 60.37 60.58 1b4a h HIS 104 Cb 0.13 -0.12 -0.07 0.00 -0.00 0.00 0.00 27.41 27.34 1b4a h HIS 104 CO -0.18 0.22 -0.12 0.00 -0.00 0.00 0.00 177.93 177.85 1b4a h ALA 105 N 1.22 0.22 -0.80 5.26 0.00 -1.84 -0.82 119.26 122.50 1b4a h ALA 105 Ca 0.18 0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.23 1b4a h ALA 105 Cb 0.07 0.32 -0.04 0.00 0.00 0.00 0.00 17.79 18.15 1b4a h ALA 105 CO -0.12 -0.48 0.46 0.82 0.00 0.00 0.00 179.25 179.94 1b4a h ILE 106 N -0.03 1.23 -0.85 0.00 1.08 -1.37 -2.25 117.51 115.32 1b4a h ILE 106 Ca 0.18 -0.53 0.03 0.00 -0.39 0.00 0.00 64.86 64.15 1b4a h ILE 106 Cb 0.31 0.14 -0.05 0.00 -3.07 0.00 0.00 36.82 34.15 1b4a h ILE 106 CO -0.41 0.25 0.55 1.23 -0.69 0.00 0.00 178.15 179.08 1b4a h GLY 107 N 1.10 1.22 0.84 5.37 0.00 -0.36 0.28 103.07 111.52 1b4a h GLY 107 Ca 0.28 -0.42 -0.02 0.00 0.00 0.00 0.00 47.33 47.17 1b4a h GLY 107 CO -0.05 0.37 0.04 -2.08 0.00 0.00 0.00 176.54 174.82 1b4a h VAL 108 N 1.08 1.22 -0.35 4.60 2.07 -0.83 -1.15 116.25 122.88 1b4a h VAL 108 Ca 0.33 -0.71 0.04 0.00 0.82 0.00 0.00 66.70 67.18 1b4a h VAL 108 Cb -0.02 1.31 -0.04 0.00 -1.52 0.00 0.00 31.29 31.03 1b4a h VAL 108 CO -0.11 0.22 0.13 -0.07 0.02 0.00 0.00 177.57 177.76 1b4a h LEU 109 N 0.12 0.15 -0.94 2.57 3.38 -0.96 -0.01 115.31 119.63 1b4a h LEU 109 Ca 0.06 0.03 0.01 0.00 0.09 0.00 0.00 57.88 58.08 1b4a h LEU 109 Cb 0.30 0.02 -0.05 0.00 0.09 0.00 0.00 40.66 41.02 1b4a h LEU 109 CO 0.00 0.12 0.62 -0.07 0.09 0.00 0.00 178.44 179.21 1b4a h LEU 110 N 0.28 1.07 -0.79 1.67 3.38 -0.87 -2.07 115.31 117.98 1b4a h LEU 110 Ca 0.16 -0.02 -0.01 0.00 0.09 0.00 0.00 57.88 58.10 1b4a h LEU 110 Cb 0.12 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 40.57 1b4a h LEU 110 CO -0.15 0.77 0.47 0.44 0.09 0.00 0.00 178.44 180.06 1b4a h ASP 111 N 1.26 0.96 0.99 -0.43 5.19 -0.23 -2.62 116.42 121.54 1b4a h ASP 111 Ca 0.35 -0.07 -0.03 0.00 -0.62 0.00 0.00 57.03 56.66 1b4a h ASP 111 Cb -0.12 -0.24 -0.00 0.00 0.18 0.00 0.00 39.33 39.14 1b4a h ASP 111 CO -0.08 0.75 -0.16 0.78 -3.12 0.00 0.00 179.24 177.41 1b4a h ASN 112 N 1.09 0.00 0.43 6.45 -0.26 -0.39 -2.70 115.58 120.20 1b4a h ASN 112 Ca 0.28 0.00 -0.06 0.00 -0.56 0.00 0.00 56.30 55.96 1b4a h ASN 112 Cb -0.03 0.00 -0.01 0.00 -1.06 0.00 0.00 38.32 37.22 1b4a h ASN 112 CO -0.05 0.16 -0.30 -0.07 -1.06 0.00 0.00 177.43 176.10 1b4a h LEU 113 N 0.00 0.00 -2.34 1.61 4.07 -1.00 -3.47 115.31 114.18 1b4a h LEU 113 Ca -0.00 0.00 -0.44 0.00 0.08 0.00 0.00 57.88 57.52 1b4a h LEU 113 Cb 0.70 0.00 0.04 0.00 1.08 0.00 0.00 40.66 42.48 1b4a h LEU 113 CO 0.02 0.30 -0.89 -0.67 -1.08 0.00 0.00 178.44 176.13 1b4a n ASP 114 N -3.93 -2.54 -4.75 -0.43 4.64 -1.02 -4.94 116.55 103.57 1b4a n ASP 114 Ca -0.02 -0.94 -0.40 0.00 -1.38 0.00 0.00 54.79 52.06 1b4a n ASP 114 Cb 0.37 -3.58 -0.05 0.00 -1.04 0.00 0.00 41.12 36.82 1b4a n ASP 114 CO 0.00 0.00 0.00 0.26 -0.82 0.00 0.00 177.20 176.64 1b4a s TRP 115 N -3.68 3.87 0.35 -0.67 0.51 -1.26 -4.95 118.94 113.12 1b4a s TRP 115 Ca 0.18 1.70 0.04 0.00 -2.12 0.00 0.00 56.10 55.90 1b4a s TRP 115 Cb -0.06 -2.88 0.69 0.00 -0.81 0.00 0.00 33.47 30.41 1b4a s TRP 115 CO 0.85 0.39 1.97 -0.44 -0.51 0.00 0.00 176.95 179.20 1b4a h ASP 116 N 4.83 0.71 0.69 2.95 3.45 -2.01 -2.27 116.42 124.77 1b4a h ASP 116 Ca -0.45 -0.00 -0.01 0.00 0.43 0.00 0.00 57.03 56.99 1b4a h ASP 116 Cb 1.21 -0.16 -0.00 0.00 -0.56 0.00 0.00 39.33 39.82 1b4a h ASP 116 CO 0.69 0.47 -0.06 -0.33 -1.57 0.00 0.00 179.24 178.44 1b4a h GLU 117 N 0.81 0.00 -4.62 3.56 3.07 -1.93 -3.42 114.58 112.05 1b4a h GLU 117 Ca 0.30 0.00 -0.70 0.00 -0.50 0.00 0.00 59.36 58.46 1b4a h GLU 117 Cb 0.16 0.00 -0.22 0.00 -0.84 0.00 0.00 28.75 27.84 1b4a h GLU 117 CO -0.09 0.06 -0.49 0.42 -1.40 0.00 0.00 179.01 177.50 1b4a s ILE 118 N -3.86 4.86 0.12 3.13 1.01 -0.85 -0.83 121.20 124.78 1b4a s ILE 118 Ca -0.01 -0.64 -0.11 0.00 0.00 0.00 0.00 60.65 59.90 1b4a s ILE 118 Cb 0.11 -3.64 -0.11 0.00 0.01 0.00 0.00 42.46 38.83 1b4a s ILE 118 CO 0.54 -0.17 1.37 0.58 0.00 0.00 0.00 174.94 177.27 1b4a h VAL 119 N 5.72 1.28 0.00 2.92 2.07 -0.93 -3.44 116.25 123.87 1b4a h VAL 119 Ca -0.28 -1.84 0.00 0.00 0.82 0.00 0.00 66.70 65.40 1b4a h VAL 119 Cb 1.12 1.78 0.00 0.00 -1.52 0.00 0.00 31.29 32.67 1b4a h VAL 119 CO 0.67 0.59 0.00 0.61 0.02 0.00 0.00 177.57 179.46 1b4a n GLY 120 N 0.49 -0.38 2.92 2.17 0.00 -1.08 -5.03 105.19 104.29 1b4a n GLY 120 Ca -0.05 -0.97 -0.12 0.00 0.00 0.00 0.00 46.02 44.88 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 0.02 -0.14 2.61 -4.23 -1.26 -0.94 115.64 109.70 1b4a s THR 121 Ca 0.00 -0.16 0.02 0.00 -1.18 0.00 0.00 61.69 60.37 1b4a s THR 121 Cb 0.00 -0.10 0.01 0.00 1.34 0.00 0.00 72.50 73.76 1b4a s THR 121 CO 0.00 -0.09 -0.20 -0.63 -0.54 0.00 0.00 174.62 173.16 1b4a s ILE 122 N -0.25 1.92 0.06 2.99 1.01 -0.25 -4.98 121.20 121.70 1b4a s ILE 122 Ca -0.03 -0.89 0.06 0.00 0.00 0.00 0.00 60.65 59.80 1b4a s ILE 122 Cb -0.02 -1.72 -0.04 0.00 0.01 0.00 0.00 42.46 40.70 1b4a s ILE 122 CO -0.00 0.52 -0.13 0.00 0.00 0.00 0.00 174.94 175.33 1b4a n GLY 124 N 1.24 1.80 0.10 0.00 0.00 0.05 -4.91 105.19 103.46 1b4a n GLY 124 Ca -0.15 -0.46 -0.18 0.00 0.00 0.00 0.00 46.02 45.23 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 -0.08 1.61 2.03 -1.26 -4.23 116.55 116.48 1b4a n ASP 125 Ca 0.00 0.46 0.03 0.00 0.52 0.00 0.00 54.79 55.80 1b4a n ASP 125 Cb 0.00 -0.91 0.04 0.00 -0.72 0.00 0.00 41.12 39.53 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 -4.45 1.46 -4.24 1.67 5.75 -1.26 -1.77 116.55 113.71 1b4a n ASP 126 Ca -0.28 -2.10 -0.27 0.00 -0.01 0.00 0.00 54.79 52.13 1b4a n ASP 126 Cb 0.60 -0.14 -0.15 0.00 -1.03 0.00 0.00 41.12 40.40 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 -1.19 1.68 -0.14 2.12 2.01 -1.26 -1.04 115.64 117.82 1b4a s THR 127 Ca 0.09 -1.06 -0.02 0.00 0.31 0.00 0.00 61.69 61.01 1b4a s THR 127 Cb 0.08 -1.43 0.04 0.00 0.01 0.00 0.00 72.50 71.20 1b4a s THR 127 CO 0.01 0.34 0.01 0.00 -0.69 0.00 0.00 174.62 174.29 1b4a s LEU 129 N 1.88 4.11 -0.32 0.00 2.96 0.06 -0.91 118.68 126.46 1b4a s LEU 129 Ca 0.02 0.48 -0.09 0.00 -0.22 0.00 0.00 54.13 54.32 1b4a s LEU 129 Cb -0.15 -2.54 0.01 0.00 0.50 0.00 0.00 46.19 44.02 1b4a s LEU 129 CO -0.07 -0.14 0.13 -0.63 -1.32 0.00 0.00 176.35 174.32 1b4a s ILE 130 N 1.67 4.27 -0.28 6.68 1.01 0.47 -1.10 121.20 133.92 1b4a s ILE 130 Ca 0.19 -0.70 -0.17 0.00 0.00 0.00 0.00 60.65 59.97 1b4a s ILE 130 Cb -0.15 -3.26 -0.02 0.00 0.01 0.00 0.00 42.46 39.03 1b4a s ILE 130 CO 0.09 -0.03 0.47 -0.63 0.00 0.00 0.00 174.94 174.83 1b4a s ILE 131 N 1.53 5.09 0.19 2.92 1.01 -0.12 -1.55 121.20 130.29 1b4a s ILE 131 Ca 0.03 0.65 0.06 0.00 0.00 0.00 0.00 60.65 61.38 1b4a s ILE 131 Cb -0.18 -3.82 -0.04 0.00 0.01 0.00 0.00 42.46 38.44 1b4a s ILE 131 CO 0.05 0.04 0.14 0.00 0.00 0.00 0.00 174.94 175.16 1b4a h ARG 133 N 2.15 0.35 -3.96 0.00 3.08 -1.27 -3.44 114.38 111.29 1b4a h ARG 133 Ca -0.48 -0.02 -0.12 0.00 0.07 0.00 0.00 59.98 59.43 1b4a h ARG 133 Cb 1.21 -0.08 -0.11 0.00 0.08 0.00 0.00 29.97 31.07 1b4a h ARG 133 CO 0.62 0.23 -0.29 0.95 -1.07 0.00 0.00 179.97 180.41 1b4a s THR 134 N -6.11 0.01 0.35 2.04 -4.23 -1.26 -5.02 115.64 101.41 1b4a s THR 134 Ca -0.13 -1.57 0.03 0.00 -1.18 0.00 0.00 61.69 58.84 1b4a s THR 134 Cb 0.16 -2.23 0.28 0.00 1.34 0.00 0.00 72.50 72.04 1b4a s THR 134 CO 0.74 -0.05 1.98 -0.65 -0.54 0.00 0.00 174.62 176.10 1b4a h PRO 135 N 2.40 0.82 -0.28 3.99 0.11 -1.88 -0.80 132.00 136.36 1b4a h PRO 135 Ca -0.30 -0.05 -0.10 0.00 0.11 0.00 0.00 66.00 65.67 1b4a h PRO 135 Cb 1.25 -0.18 -0.01 0.00 0.11 0.00 0.00 31.00 32.16 1b4a h PRO 135 CO 0.42 0.54 -0.23 0.87 -0.21 0.00 0.00 178.00 179.39 1b4a h LYS 136 N 0.84 0.54 0.00 1.05 1.57 -1.97 -1.91 116.57 116.69 1b4a h LYS 136 Ca 0.27 -0.20 -0.12 0.00 -1.87 0.00 0.00 60.65 58.74 1b4a h LYS 136 Cb 0.05 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.31 1b4a h LYS 136 CO -0.08 0.73 -0.57 -0.44 -0.57 0.00 0.00 179.45 178.53 1b4a h ASP 137 N 0.48 0.00 -0.38 0.86 3.32 -1.69 -2.32 116.42 116.68 1b4a h ASP 137 Ca 0.07 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.08 1b4a h ASP 137 Cb 0.66 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.19 1b4a h ASP 137 CO 0.05 0.57 0.06 0.00 -1.72 0.00 0.00 179.24 178.20 1b4a h ALA 138 N 1.43 0.50 -0.44 3.45 0.00 -0.58 -1.33 119.26 122.30 1b4a h ALA 138 Ca -0.01 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.67 1b4a h ALA 138 Cb 1.03 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.66 1b4a h ALA 138 CO 0.07 0.20 0.19 -0.22 0.00 0.00 0.00 179.25 179.49 1b4a h LYS 139 N 0.46 0.65 -0.41 0.00 3.64 -1.18 -0.84 116.57 118.89 1b4a h LYS 139 Ca 0.11 -0.11 0.03 0.00 -1.27 0.00 0.00 60.65 59.42 1b4a h LYS 139 Cb 0.36 -0.11 -0.04 0.00 -0.41 0.00 0.00 32.23 32.03 1b4a h LYS 139 CO 0.01 0.59 0.20 0.87 -2.27 0.00 0.00 179.45 178.84 1b4a h LYS 140 N 0.57 0.40 -0.72 1.90 1.57 -1.23 -1.67 116.57 117.39 1b4a h LYS 140 Ca 0.15 -0.02 -0.05 0.00 -1.87 0.00 0.00 60.65 58.85 1b4a h LYS 140 Cb 0.17 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.36 1b4a h LYS 140 CO -0.01 0.26 0.24 0.28 -0.57 0.00 0.00 179.45 179.65 1b4a h VAL 141 N 0.41 1.26 -0.16 0.50 2.07 -1.00 -1.87 116.25 117.46 1b4a h VAL 141 Ca 0.18 -0.86 -0.00 0.00 0.82 0.00 0.00 66.70 66.84 1b4a h VAL 141 Cb 0.09 0.46 -0.01 0.00 -1.52 0.00 0.00 31.29 30.31 1b4a h VAL 141 CO -0.13 0.34 0.10 -1.28 0.02 0.00 0.00 177.57 176.62 1b4a h SER 142 N 1.05 0.19 -0.37 0.57 0.87 -0.71 -0.70 113.55 114.44 1b4a h SER 142 Ca 0.23 -0.04 0.02 0.00 -1.23 0.00 0.00 61.79 60.78 1b4a h SER 142 Cb 0.28 -0.05 -0.03 0.00 -0.44 0.00 0.00 62.40 62.16 1b4a h SER 142 CO -0.01 0.17 0.20 0.78 -0.53 0.00 0.00 176.83 177.44 1b4a h ASN 143 N 0.19 0.31 -0.64 6.23 -0.26 -1.19 -0.18 115.58 120.04 1b4a h ASN 143 Ca 0.06 0.01 0.06 0.00 -0.56 0.00 0.00 56.30 55.87 1b4a h ASN 143 Cb 0.01 -0.05 -0.05 0.00 -1.06 0.00 0.00 38.32 37.17 1b4a h ASN 143 CO -0.01 0.23 0.35 1.56 -1.06 0.00 0.00 177.43 178.50 1b4a h GLN 144 N 0.41 0.64 -0.18 0.81 1.08 -1.07 -0.89 115.11 115.91 1b4a h GLN 144 Ca 0.15 -0.04 -0.07 0.00 -1.45 0.00 0.00 58.65 57.24 1b4a h GLN 144 Cb 0.04 -0.14 -0.00 0.00 -0.05 0.00 0.00 27.48 27.32 1b4a h GLN 144 CO -0.09 0.42 -0.17 -0.07 -0.95 0.00 0.00 178.83 177.98 1b4a h LEU 145 N 0.66 0.46 -1.38 1.46 3.38 -0.63 -3.18 115.31 116.07 1b4a h LEU 145 Ca 0.29 -0.47 -0.05 0.00 0.09 0.00 0.00 57.88 57.74 1b4a h LEU 145 Cb 0.18 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.79 1b4a h LEU 145 CO -0.18 0.83 -0.18 -0.07 0.09 0.00 0.00 178.44 178.94 1b4a h LEU 146 N 0.09 0.18 0.00 1.67 3.38 -0.84 -1.74 115.31 118.05 1b4a h LEU 146 Ca 0.03 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1b4a h LEU 146 Cb 0.70 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.40 1b4a h LEU 146 CO 0.04 0.37 0.00 -1.54 0.09 0.00 0.00 178.44 177.41 1b4a n SER 147 N -4.25 0.00 0.05 -0.43 3.41 -0.36 -1.82 113.62 110.22 1b4a n SER 147 Ca -0.01 0.45 0.13 0.00 -0.26 0.00 0.00 58.87 59.18 1b4a n SER 147 Cb 0.29 -0.48 0.44 0.00 -0.26 0.00 0.00 64.21 64.20 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 -1.48 0.14 0.00 4.33 2.81 -0.66 -5.09 117.12 117.18 1b4a n MET 148 Ca 0.05 0.10 0.14 0.00 -1.81 0.00 0.00 57.70 56.17 1b4a n MET 148 Cb 0.20 -1.65 0.43 0.00 -0.71 0.00 0.00 33.22 31.50 1b4a n MET 148 CO 0.00 0.00 0.00 1.28 1.51 0.00 0.00 175.97 178.76