#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pux n MET 2 N 0.00 0.14 -3.53 0.03 2.00 -1.26 -5.18 117.12 109.31 1pux n MET 2 Ca 0.00 -0.94 -0.08 0.00 0.00 0.00 0.00 57.70 56.69 1pux n MET 2 Cb 0.00 0.80 -0.02 0.00 0.00 0.00 0.00 33.22 33.99 1pux n MET 2 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 175.97 177.18 1pux s ASN 3 N -1.67 -0.31 0.00 7.83 3.84 -1.26 -5.14 114.94 118.23 1pux s ASN 3 Ca 0.11 0.05 0.00 0.00 0.21 0.00 0.00 52.86 53.23 1pux s ASN 3 Cb 0.00 0.31 0.00 0.00 -0.55 0.00 0.00 41.25 41.02 1pux s ASN 3 CO 0.08 -0.49 0.00 -0.62 -2.79 0.00 0.00 177.10 173.28 1pux n GLU 4 N -0.09 0.00 -3.78 0.43 1.02 -1.26 -5.08 120.64 111.88 1pux n GLU 4 Ca -0.07 0.00 -0.09 0.00 -0.02 0.00 0.00 57.16 56.98 1pux n GLU 4 Cb 0.60 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 31.96 1pux n GLU 4 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 1pux s LYS 5 N -2.00 1.00 0.13 3.49 3.01 -1.26 -3.66 119.74 120.44 1pux s LYS 5 Ca 0.00 -0.89 -0.24 0.00 -1.01 0.00 0.00 55.97 53.82 1pux s LYS 5 Cb 0.00 0.40 0.07 0.00 -1.01 0.00 0.00 37.83 37.30 1pux s LYS 5 CO 0.00 -0.36 0.63 0.42 0.51 0.00 0.00 175.35 176.55 1pux s ILE 6 N -3.86 0.00 0.02 2.17 1.09 -1.12 -1.08 121.20 118.43 1pux s ILE 6 Ca 0.06 0.00 0.03 0.00 -1.10 0.00 0.00 60.65 59.64 1pux s ILE 6 Cb 0.03 -1.00 -0.02 0.00 -1.06 0.00 0.00 42.46 40.42 1pux s ILE 6 CO -0.09 0.00 -0.10 -0.22 -0.10 0.00 0.00 174.94 174.43 1pux s LEU 7 N -2.58 2.13 -0.31 2.97 2.96 -0.30 -3.17 118.68 120.39 1pux s LEU 7 Ca 0.00 -0.35 0.03 0.00 -0.22 0.00 0.00 54.13 53.60 1pux s LEU 7 Cb -0.01 -0.41 0.08 0.00 0.50 0.00 0.00 46.19 46.36 1pux s LEU 7 CO -0.11 -0.00 -0.02 -0.63 -1.32 0.00 0.00 176.35 174.27 1pux s ILE 8 N -0.71 2.25 -0.20 6.68 1.01 0.10 -0.20 121.20 130.13 1pux s ILE 8 Ca -0.01 -2.03 -0.10 0.00 0.00 0.00 0.00 60.65 58.52 1pux s ILE 8 Cb -0.06 -2.52 -0.05 0.00 0.01 0.00 0.00 42.46 39.84 1pux s ILE 8 CO 0.00 -0.35 0.13 -0.69 0.00 0.00 0.00 174.94 174.04 1pux s VAL 9 N 0.99 5.36 0.00 2.92 1.01 0.47 -2.17 120.40 128.98 1pux s VAL 9 Ca 0.02 0.17 0.00 0.00 0.00 0.00 0.00 61.98 62.17 1pux s VAL 9 Cb -0.19 -3.45 0.00 0.00 0.00 0.00 0.00 36.38 32.73 1pux s VAL 9 CO -0.07 0.43 0.00 -0.67 0.00 0.00 0.00 175.10 174.80 1pux n ASP 10 N 3.58 -0.47 -0.59 3.32 2.03 -0.96 -3.34 116.55 120.13 1pux n ASP 10 Ca -0.16 0.00 -0.08 0.00 0.52 0.00 0.00 54.79 55.07 1pux n ASP 10 Cb 0.52 0.00 -0.03 0.00 -0.72 0.00 0.00 41.12 40.89 1pux n ASP 10 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1pux n ASP 11 N -3.89 -5.72 -4.62 1.67 2.03 -1.26 -4.71 116.55 100.05 1pux n ASP 11 Ca 0.00 0.19 -0.43 0.00 0.52 0.00 0.00 54.79 55.07 1pux n ASP 11 Cb 0.00 -3.89 -0.02 0.00 -0.72 0.00 0.00 41.12 36.48 1pux n ASP 11 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1pux s GLN 12 N -2.60 3.92 0.00 -0.67 -2.07 -1.26 -4.42 119.66 112.56 1pux s GLN 12 Ca 0.00 0.83 0.00 0.00 -1.82 0.00 0.00 55.36 54.37 1pux s GLN 12 Cb 0.00 -3.80 0.00 0.00 -1.09 0.00 0.00 33.01 28.12 1pux s GLN 12 CO 0.00 -1.04 0.81 0.98 -1.32 0.00 0.00 175.29 174.72 1pux n TYR 13 N 7.11 0.00 0.00 9.60 4.19 -1.26 -4.95 117.16 131.85 1pux n TYR 13 Ca 0.11 -0.38 0.00 0.00 3.31 0.00 0.00 57.90 60.94 1pux n TYR 13 Cb 0.48 0.44 0.00 0.00 0.49 0.00 0.00 39.34 40.74 1pux n TYR 13 CO 0.00 0.00 0.00 0.41 0.91 0.00 0.00 176.86 178.18 1pux n GLY 14 N 0.00 0.57 0.13 2.98 0.00 -1.26 -4.93 105.19 102.69 1pux n GLY 14 Ca -0.21 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.61 1pux n GLY 14 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1pux n ILE 15 N -1.28 1.75 -0.30 -0.61 5.41 -1.26 -3.59 119.36 119.48 1pux n ILE 15 Ca 0.00 -0.66 0.13 0.00 1.00 0.00 0.00 62.75 63.22 1pux n ILE 15 Cb 0.00 -1.65 0.38 0.00 -0.71 0.00 0.00 39.64 37.65 1pux n ILE 15 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 176.55 176.63 1pux h ARG 16 N 0.06 0.66 -0.18 0.38 0.11 -1.92 0.20 114.38 113.70 1pux h ARG 16 Ca -0.43 -0.04 -0.07 0.00 0.10 0.00 0.00 59.98 59.54 1pux h ARG 16 Cb 2.02 -0.15 -0.00 0.00 1.11 0.00 0.00 29.97 32.95 1pux h ARG 16 CO 0.07 0.44 -0.17 0.82 0.10 0.00 0.00 179.97 181.23 1pux h ILE 17 N 0.68 1.33 -0.70 0.08 2.04 -1.97 0.83 117.51 119.81 1pux h ILE 17 Ca 0.50 -1.33 0.10 0.00 1.00 0.00 0.00 64.86 65.13 1pux h ILE 17 Cb 0.85 1.80 -0.12 0.00 -0.74 0.00 0.00 36.82 38.61 1pux h ILE 17 CO -0.25 0.40 -0.43 0.25 0.00 0.00 0.00 178.15 178.11 1pux h LEU 18 N 0.09 -1.51 -0.89 1.44 5.85 -1.03 1.32 115.31 120.58 1pux h LEU 18 Ca 0.03 0.26 -0.05 0.00 0.84 0.00 0.00 57.88 58.96 1pux h LEU 18 Cb 0.71 0.71 -0.01 0.00 0.37 0.00 0.00 40.66 42.44 1pux h LEU 18 CO 0.04 -0.31 -0.23 0.17 -0.34 0.00 0.00 178.44 177.77 1pux h LEU 19 N -0.16 0.00 0.53 2.25 -0.00 -1.42 -3.15 115.31 113.37 1pux h LEU 19 Ca 0.21 0.00 -0.03 0.00 -0.00 0.00 0.00 57.88 58.07 1pux h LEU 19 Cb 0.55 0.00 0.01 0.00 -0.00 0.00 0.00 40.66 41.22 1pux h LEU 19 CO -0.77 0.23 -0.26 -1.13 -0.00 0.00 0.00 178.44 176.52 1pux h ASN 20 N 0.00 -0.61 -0.84 0.17 -1.24 0.38 -1.94 115.58 111.50 1pux h ASN 20 Ca -0.00 -0.04 0.22 0.00 0.71 0.00 0.00 56.30 57.18 1pux h ASN 20 Cb 0.85 0.16 -0.05 0.00 0.73 0.00 0.00 38.32 40.01 1pux h ASN 20 CO 0.03 -0.31 0.58 -0.08 -1.29 0.00 0.00 177.43 176.36 1pux h GLU 21 N -0.90 0.15 0.79 6.67 4.81 0.74 1.65 114.58 128.50 1pux h GLU 21 Ca -0.07 -0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 59.11 1pux h GLU 21 Cb 0.61 -0.03 0.01 0.00 0.63 0.00 0.00 28.75 29.97 1pux h GLU 21 CO 0.12 0.10 -0.38 0.28 -0.73 0.00 0.00 179.01 178.40 1pux h VAL 22 N 0.16 0.00 -0.42 0.32 2.07 -1.42 0.35 116.25 117.30 1pux h VAL 22 Ca 0.41 -0.17 -0.08 0.00 0.82 0.00 0.00 66.70 67.68 1pux h VAL 22 Cb 1.38 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.14 1pux h VAL 22 CO -0.07 0.00 -0.07 -0.26 0.02 0.00 0.00 177.57 177.19 1pux h PHE 23 N -1.23 0.88 -0.77 1.57 0.04 -0.49 -2.78 116.94 114.16 1pux h PHE 23 Ca -0.11 -0.18 0.03 0.00 2.80 0.00 0.00 57.97 60.51 1pux h PHE 23 Cb 0.81 -0.22 -0.04 0.00 2.20 0.00 0.00 35.95 38.70 1pux h PHE 23 CO 0.01 0.89 0.51 -0.97 -0.60 0.00 0.00 178.31 178.15 1pux h ASN 24 N 0.62 0.83 -0.13 2.17 -1.24 0.24 0.15 115.58 118.22 1pux h ASN 24 Ca 0.11 -0.01 0.04 0.00 0.71 0.00 0.00 56.30 57.15 1pux h ASN 24 Cb 0.58 -0.19 -0.01 0.00 0.73 0.00 0.00 38.32 39.44 1pux h ASN 24 CO 0.03 0.58 0.41 0.11 -1.29 0.00 0.00 177.43 177.27 1pux h LYS 25 N 0.96 0.00 0.00 6.67 1.57 -0.01 1.44 116.57 127.21 1pux h LYS 25 Ca 0.30 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 59.05 1pux h LYS 25 Cb 0.02 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.32 1pux h LYS 25 CO -0.08 0.00 -1.49 0.39 -0.57 0.00 0.00 179.45 177.69 1pux n GLU 26 N -3.10 0.63 -0.14 3.15 -0.58 0.51 -4.96 120.64 116.14 1pux n GLU 26 Ca 0.01 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.75 1pux n GLU 26 Cb 0.49 -1.69 0.00 0.00 -0.57 0.00 0.00 31.44 29.67 1pux n GLU 26 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1pux n GLY 27 N 1.26 0.92 3.77 0.62 0.00 0.49 -5.02 105.19 107.23 1pux n GLY 27 Ca -0.04 -0.03 -0.36 0.00 0.00 0.00 0.00 46.02 45.60 1pux n GLY 27 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1pux s TYR 28 N -2.00 2.64 -0.22 1.61 2.02 -1.14 -4.98 117.35 115.28 1pux s TYR 28 Ca 0.00 1.53 -0.26 0.00 -0.37 0.00 0.00 57.07 57.98 1pux s TYR 28 Cb 0.00 -3.35 -0.00 0.00 -0.40 0.00 0.00 41.96 38.21 1pux s TYR 28 CO 0.00 -1.70 0.87 -1.14 -1.57 0.00 0.00 175.55 172.01 1pux s GLN 29 N -3.19 4.23 0.08 -0.62 0.74 -1.24 -4.53 119.66 115.12 1pux s GLN 29 Ca 0.72 1.05 0.07 0.00 0.05 0.00 0.00 55.36 57.25 1pux s GLN 29 Cb -0.26 -3.62 -0.03 0.00 1.10 0.00 0.00 33.01 30.19 1pux s GLN 29 CO 0.30 -0.49 -0.19 0.95 -0.55 0.00 0.00 175.29 175.30 1pux s THR 30 N 2.72 1.56 0.14 -0.34 -4.23 -1.26 -2.78 115.64 111.45 1pux s THR 30 Ca 0.38 -1.37 0.00 0.00 -1.18 0.00 0.00 61.69 59.51 1pux s THR 30 Cb -0.16 -1.41 -0.04 0.00 1.34 0.00 0.00 72.50 72.24 1pux s THR 30 CO 0.08 -0.01 0.03 0.12 -0.54 0.00 0.00 174.62 174.30 1pux s PHE 31 N -1.06 0.97 -0.00 3.99 2.19 -1.19 -5.02 117.98 117.85 1pux s PHE 31 Ca 0.05 -1.14 0.06 0.00 0.33 0.00 0.00 56.93 56.22 1pux s PHE 31 Cb -0.09 -0.55 -0.02 0.00 -1.31 0.00 0.00 43.02 41.05 1pux s PHE 31 CO 0.03 -0.40 -0.19 -1.14 1.83 0.00 0.00 175.22 175.36 1pux s GLN 32 N -3.99 1.45 0.32 10.12 0.74 -1.26 0.01 119.66 127.04 1pux s GLN 32 Ca 0.23 -0.71 0.05 0.00 0.05 0.00 0.00 55.36 54.98 1pux s GLN 32 Cb 0.07 -1.43 -0.06 0.00 1.10 0.00 0.00 33.01 32.69 1pux s GLN 32 CO 0.02 0.39 0.00 0.00 -0.55 0.00 0.00 175.29 175.15 1pux s ALA 33 N -0.51 2.46 -0.32 1.58 0.00 -0.92 -4.98 121.76 119.06 1pux s ALA 33 Ca 0.07 -2.03 0.12 0.00 0.00 0.00 0.00 51.96 50.12 1pux s ALA 33 Cb -0.07 0.39 0.46 0.00 0.00 0.00 0.00 23.12 23.90 1pux s ALA 33 CO -0.00 -0.18 1.11 0.00 0.00 0.00 0.00 175.76 176.68 1pux n ALA 34 N -0.68 4.16 0.00 0.00 0.00 -1.26 -2.25 120.51 120.48 1pux n ALA 34 Ca -0.04 -3.56 0.00 0.00 0.00 0.00 0.00 53.44 49.84 1pux n ALA 34 Cb 0.65 -0.62 0.00 0.00 0.00 0.00 0.00 19.45 19.48 1pux n ALA 34 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1pux n ASN 35 N -0.51 0.00 -0.09 0.00 3.02 -1.26 -4.97 115.26 111.45 1pux n ASN 35 Ca 0.28 0.00 -0.16 0.00 -0.03 0.00 0.00 54.58 54.66 1pux n ASN 35 Cb 0.83 0.00 -0.11 0.00 -0.61 0.00 0.00 39.78 39.89 1pux n ASN 35 CO 0.00 0.00 0.00 1.23 -2.62 0.00 0.00 177.26 175.87 1pux h GLY 36 N 0.00 0.00 0.93 7.41 0.00 -1.97 -3.22 103.07 106.22 1pux h GLY 36 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 47.29 1pux h GLY 36 CO 0.00 0.00 -0.38 -2.00 0.00 0.00 0.00 176.54 174.16 1pux h LEU 37 N -1.00 -0.90 -1.97 3.11 6.46 -1.96 0.19 115.31 119.24 1pux h LEU 37 Ca -0.17 0.02 0.37 0.00 -0.12 0.00 0.00 57.88 57.97 1pux h LEU 37 Cb 1.06 0.23 -0.05 0.00 -0.73 0.00 0.00 40.66 41.18 1pux h LEU 37 CO -0.10 -0.59 0.93 1.56 -0.62 0.00 0.00 178.44 179.61 1pux h GLN 38 N -1.14 0.00 0.21 1.25 4.20 -1.94 1.06 115.11 118.75 1pux h GLN 38 Ca -0.11 0.00 -0.30 0.00 0.06 0.00 0.00 58.65 58.30 1pux h GLN 38 Cb 0.83 0.00 0.03 0.00 0.30 0.00 0.00 27.48 28.64 1pux h GLN 38 CO 0.18 0.00 -1.32 0.00 -0.67 0.00 0.00 178.83 177.02 1pux h ALA 39 N 1.33 -0.13 -0.34 3.87 0.00 -1.40 -2.56 119.26 120.03 1pux h ALA 39 Ca 0.60 -0.81 0.06 0.00 0.00 0.00 0.00 54.91 54.76 1pux h ALA 39 Cb 2.45 0.15 -0.05 0.00 0.00 0.00 0.00 17.79 20.34 1pux h ALA 39 CO -0.01 0.63 0.00 -0.07 0.00 0.00 0.00 179.25 179.80 1pux h LEU 40 N 0.07 -0.14 0.87 0.00 3.38 0.42 1.73 115.31 121.64 1pux h LEU 40 Ca -0.23 0.08 -0.04 0.00 0.09 0.00 0.00 57.88 57.78 1pux h LEU 40 Cb 2.03 0.14 0.01 0.00 0.09 0.00 0.00 40.66 42.93 1pux h LEU 40 CO 0.25 -0.03 -0.42 -0.78 0.09 0.00 0.00 178.44 177.55 1pux h ASP 41 N 0.10 -0.99 -0.99 -0.43 3.58 -1.19 0.28 116.42 116.77 1pux h ASP 41 Ca 0.16 0.03 0.19 0.00 0.42 0.00 0.00 57.03 57.84 1pux h ASP 41 Cb 0.22 0.26 -0.10 0.00 1.72 0.00 0.00 39.33 41.43 1pux h ASP 41 CO -0.27 -0.67 0.61 0.40 -2.88 0.00 0.00 179.24 176.43 1pux h ILE 42 N -1.23 0.70 -0.53 2.25 1.08 -1.18 0.53 117.51 119.13 1pux h ILE 42 Ca -0.12 -0.24 -0.03 0.00 -0.39 0.00 0.00 64.86 64.08 1pux h ILE 42 Cb 0.89 -0.07 -0.02 0.00 -3.07 0.00 0.00 36.82 34.55 1pux h ILE 42 CO 0.20 0.13 0.22 0.58 -0.69 0.00 0.00 178.15 178.59 1pux h VAL 43 N 0.71 1.21 -0.51 1.67 2.07 0.30 1.59 116.25 123.30 1pux h VAL 43 Ca 0.56 -0.65 -0.10 0.00 0.82 0.00 0.00 66.70 67.33 1pux h VAL 43 Cb 0.95 0.65 -0.02 0.00 -1.52 0.00 0.00 31.29 31.35 1pux h VAL 43 CO -0.34 0.25 -0.07 0.74 0.02 0.00 0.00 177.57 178.17 1pux h THR 44 N 0.72 1.26 0.09 2.57 2.02 0.33 1.86 112.91 121.76 1pux h THR 44 Ca 0.18 -1.17 -0.00 0.00 0.77 0.00 0.00 66.41 66.18 1pux h THR 44 Cb 0.18 0.94 0.00 0.00 -1.74 0.00 0.00 68.15 67.54 1pux h THR 44 CO -0.02 0.41 -0.04 0.50 0.37 0.00 0.00 175.52 176.74 1pux h LYS 45 N 0.82 -0.11 0.00 6.66 3.64 0.26 -3.13 116.57 124.70 1pux h LYS 45 Ca 0.14 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.53 1pux h LYS 45 Cb 0.59 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.43 1pux h LYS 45 CO 0.04 0.42 0.00 0.39 -2.27 0.00 0.00 179.45 178.03 1pux n GLU 46 N -4.84 0.21 -3.82 1.90 -0.58 0.54 -4.89 120.64 109.15 1pux n GLU 46 Ca -0.08 0.08 -0.14 0.00 -0.42 0.00 0.00 57.16 56.60 1pux n GLU 46 Cb 0.29 -1.50 0.01 0.00 -0.57 0.00 0.00 31.44 29.67 1pux n GLU 46 CO 0.00 0.00 0.00 2.89 -0.48 0.00 0.00 177.13 179.54 1pux n ARG 47 N -1.36 -0.80 -1.64 3.49 1.85 0.63 -4.75 116.66 114.07 1pux n ARG 47 Ca 0.09 -0.35 -0.31 0.00 -1.00 0.00 0.00 57.85 56.28 1pux n ARG 47 Cb 0.21 -0.06 0.04 0.00 -1.05 0.00 0.00 32.46 31.61 1pux n ARG 47 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 1pux s PRO 48 N -5.69 3.00 0.00 2.89 0.04 -1.19 -4.77 135.00 129.27 1pux s PRO 48 Ca 0.14 0.99 0.24 0.00 0.04 0.00 0.00 61.00 62.41 1pux s PRO 48 Cb -0.08 -2.00 0.30 0.00 0.04 0.00 0.00 34.50 32.76 1pux s PRO 48 CO 0.29 -1.05 1.32 -0.25 0.04 0.00 0.00 177.00 177.35 1pux n ASP 49 N -2.97 3.02 -3.40 6.66 8.00 -0.24 -4.85 116.55 122.78 1pux n ASP 49 Ca 0.08 -1.97 0.02 0.00 0.71 0.00 0.00 54.79 53.62 1pux n ASP 49 Cb 0.53 -0.06 -0.04 0.00 -0.02 0.00 0.00 41.12 41.54 1pux n ASP 49 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 1pux s LEU 50 N -1.88 -0.68 0.05 0.64 1.98 -1.19 -4.89 118.68 112.70 1pux s LEU 50 Ca 0.31 0.86 0.07 0.00 -2.89 0.00 0.00 54.13 52.48 1pux s LEU 50 Cb 0.21 1.74 -0.03 0.00 0.66 0.00 0.00 46.19 48.78 1pux s LEU 50 CO 0.31 -0.13 -0.19 0.54 -1.89 0.00 0.00 176.35 174.98 1pux s VAL 51 N 2.57 1.54 -0.02 1.68 0.11 -1.23 -1.15 120.40 123.91 1pux s VAL 51 Ca -0.02 -1.20 0.05 0.00 -2.93 0.00 0.00 61.98 57.88 1pux s VAL 51 Cb -0.08 -1.36 -0.03 0.00 -1.53 0.00 0.00 36.38 33.39 1pux s VAL 51 CO -0.17 0.12 -0.15 -0.22 -3.33 0.00 0.00 175.10 171.34 1pux s LEU 52 N -1.28 2.69 -0.08 2.54 0.20 0.72 -0.63 118.68 122.85 1pux s LEU 52 Ca 0.06 -0.28 -0.08 0.00 0.69 0.00 0.00 54.13 54.52 1pux s LEU 52 Cb -0.09 -1.56 0.02 0.00 -0.43 0.00 0.00 46.19 44.14 1pux s LEU 52 CO 0.02 0.31 0.22 -0.22 -0.29 0.00 0.00 176.35 176.39 1pux s LEU 53 N -1.00 1.16 0.24 -0.68 1.98 -0.32 0.18 118.68 120.24 1pux s LEU 53 Ca 0.13 0.41 0.02 0.00 -2.89 0.00 0.00 54.13 51.80 1pux s LEU 53 Cb -0.11 0.77 -0.03 0.00 0.66 0.00 0.00 46.19 47.48 1pux s LEU 53 CO 0.02 -0.10 0.40 -0.62 -1.89 0.00 0.00 176.35 174.17 1pux s ASP 54 N 0.02 6.33 0.00 3.68 2.15 -1.21 -3.52 116.67 124.12 1pux s ASP 54 Ca -0.01 0.25 -0.13 0.00 0.43 0.00 0.00 52.55 53.09 1pux s ASP 54 Cb -0.02 -1.94 -0.33 0.00 -0.30 0.00 0.00 42.92 40.32 1pux s ASP 54 CO 0.00 -0.10 0.87 0.24 -0.17 0.00 0.00 175.17 176.02 1pux h MET 55 N 1.41 0.47 -6.25 4.34 2.86 -1.96 -3.44 114.93 112.37 1pux h MET 55 Ca -0.50 -0.81 -0.57 0.00 -2.06 0.00 0.00 59.70 55.76 1pux h MET 55 Cb 1.21 0.30 -0.06 0.00 0.06 0.00 0.00 31.60 33.12 1pux h MET 55 CO 0.64 1.38 0.88 0.21 1.06 0.00 0.00 176.91 181.08 1pux s LYS 56 N -2.59 4.09 0.15 1.72 2.20 -1.26 -1.33 119.74 122.72 1pux s LYS 56 Ca -0.12 1.26 -0.06 0.00 -0.36 0.00 0.00 55.97 56.70 1pux s LYS 56 Cb 0.05 -3.76 -0.02 0.00 -1.51 0.00 0.00 37.83 32.59 1pux s LYS 56 CO 0.91 -0.88 0.20 0.96 -0.36 0.00 0.00 175.35 176.18 1pux s ILE 57 N 3.73 0.08 -0.03 5.43 -4.36 -1.26 -4.79 121.20 119.99 1pux s ILE 57 Ca 0.49 -1.60 -0.30 0.00 -0.26 0.00 0.00 60.65 58.98 1pux s ILE 57 Cb -0.15 -1.94 -0.04 0.00 1.25 0.00 0.00 42.46 41.58 1pux s ILE 57 CO 0.16 -0.35 1.21 -2.16 0.24 0.00 0.00 174.94 174.03 1pux s PRO 58 N -4.00 4.37 0.09 0.37 0.04 -1.26 -4.57 135.00 130.02 1pux s PRO 58 Ca 0.20 1.70 0.00 0.00 0.04 0.00 0.00 61.00 62.95 1pux s PRO 58 Cb 0.05 -3.52 0.00 0.00 0.04 0.00 0.00 34.50 31.07 1pux s PRO 58 CO 0.01 -0.41 0.00 0.41 0.04 0.00 0.00 177.00 177.05 1pux n GLY 59 N 3.35 -4.78 1.67 0.56 0.00 -1.26 -4.91 105.19 99.81 1pux n GLY 59 Ca 0.11 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.11 1pux n GLY 59 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 1pux n MET 60 N 1.90 -3.08 -0.50 1.61 0.00 -1.26 -5.00 117.12 110.79 1pux n MET 60 Ca 0.00 2.43 -0.31 0.00 -0.00 0.00 0.00 57.70 59.82 1pux n MET 60 Cb 0.00 -2.80 0.29 0.00 0.00 0.00 0.00 33.22 30.71 1pux n MET 60 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 175.97 176.13 1pux s ASP 61 N -0.33 -0.98 0.06 6.12 1.47 -1.26 -4.65 116.67 117.09 1pux s ASP 61 Ca 0.00 0.70 0.24 0.00 1.18 0.00 0.00 52.55 54.68 1pux s ASP 61 Cb 0.00 -0.96 0.34 0.00 -0.34 0.00 0.00 42.92 41.97 1pux s ASP 61 CO 0.00 -5.30 1.29 0.61 0.68 0.00 0.00 175.17 172.46 1pux n GLY 62 N 0.96 -1.30 0.44 2.12 0.00 -0.44 -4.06 105.19 102.91 1pux n GLY 62 Ca 0.14 -0.32 0.31 0.00 0.00 0.00 0.00 46.02 46.15 1pux n GLY 62 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1pux h ILE 63 N 0.00 0.28 0.00 -0.61 2.04 -1.92 0.42 117.51 117.73 1pux h ILE 63 Ca 0.00 -0.07 -0.17 0.00 1.00 0.00 0.00 64.86 65.62 1pux h ILE 63 Cb 0.64 0.06 -0.02 0.00 -0.74 0.00 0.00 36.82 36.76 1pux h ILE 63 CO 0.00 0.04 -0.95 -0.33 0.00 0.00 0.00 178.15 176.91 1pux h GLU 64 N 0.20 0.00 -0.29 2.37 4.39 -1.96 -3.18 114.58 116.12 1pux h GLU 64 Ca 0.73 0.00 0.03 0.00 0.34 0.00 0.00 59.36 60.46 1pux h GLU 64 Cb 2.14 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 30.74 1pux h GLU 64 CO -0.36 0.90 -0.37 0.82 -1.16 0.00 0.00 179.01 178.84 1pux h ILE 65 N -1.00 0.00 -0.99 3.13 1.08 -1.23 1.59 117.51 120.09 1pux h ILE 65 Ca -0.25 0.00 0.19 0.00 -0.39 0.00 0.00 64.86 64.40 1pux h ILE 65 Cb 1.16 0.00 -0.10 0.00 -3.07 0.00 0.00 36.82 34.81 1pux h ILE 65 CO -0.15 0.00 0.61 -0.07 -0.69 0.00 0.00 178.15 177.85 1pux h LEU 66 N -0.25 0.74 0.57 1.44 -0.00 -0.45 1.55 115.31 118.90 1pux h LEU 66 Ca 0.05 0.08 -0.03 0.00 -0.00 0.00 0.00 57.88 57.98 1pux h LEU 66 Cb 0.38 -0.05 0.01 0.00 -0.00 0.00 0.00 40.66 40.99 1pux h LEU 66 CO -0.40 0.28 -0.27 0.11 -0.00 0.00 0.00 178.44 178.16 1pux h LYS 67 N 0.73 -0.73 -0.37 1.13 1.57 -0.24 -0.34 116.57 118.32 1pux h LYS 67 Ca 0.55 0.05 0.08 0.00 -1.87 0.00 0.00 60.65 59.46 1pux h LYS 67 Cb 0.90 0.17 -0.02 0.00 0.08 0.00 0.00 32.23 33.36 1pux h LYS 67 CO -0.33 -0.49 0.26 0.00 -0.57 0.00 0.00 179.45 178.32 1pux h ARG 68 N -0.83 0.14 0.11 3.15 3.08 0.28 0.51 114.38 120.81 1pux h ARG 68 Ca -0.08 -0.01 -0.01 0.00 0.07 0.00 0.00 59.98 59.96 1pux h ARG 68 Cb 0.58 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.60 1pux h ARG 68 CO 0.13 0.09 -0.05 0.52 -1.07 0.00 0.00 179.97 179.58 1pux h MET 69 N 0.14 -0.14 -0.15 0.04 2.86 0.24 0.48 114.93 118.40 1pux h MET 69 Ca 0.17 0.01 -0.14 0.00 -2.06 0.00 0.00 59.70 57.68 1pux h MET 69 Cb 0.51 0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.20 1pux h MET 69 CO -0.02 -0.00 -0.46 1.57 1.06 0.00 0.00 176.91 179.05 1pux h LYS 70 N -0.25 0.57 -0.02 1.72 5.09 -0.20 -1.80 116.57 121.68 1pux h LYS 70 Ca -0.02 -0.42 0.01 0.00 0.09 0.00 0.00 60.65 60.31 1pux h LYS 70 Cb 0.21 0.07 -0.00 0.00 0.10 0.00 0.00 32.23 32.61 1pux h LYS 70 CO 0.02 1.04 0.01 0.28 -2.09 0.00 0.00 179.45 178.72 1pux h VAL 71 N 0.21 0.89 0.01 0.07 2.07 0.04 -0.72 116.25 118.83 1pux h VAL 71 Ca -0.02 0.00 -0.27 0.00 0.82 0.00 0.00 66.70 67.24 1pux h VAL 71 Cb 1.09 0.99 0.02 0.00 -1.52 0.00 0.00 31.29 31.87 1pux h VAL 71 CO 0.10 0.00 -1.05 0.40 0.02 0.00 0.00 177.57 177.04 1pux h ILE 72 N 0.00 1.28 -2.53 4.57 1.08 0.18 -3.44 117.51 118.64 1pux h ILE 72 Ca 0.01 -2.26 -0.12 0.00 -0.39 0.00 0.00 64.86 62.10 1pux h ILE 72 Cb 0.04 2.42 -0.29 0.00 -3.07 0.00 0.00 36.82 35.92 1pux h ILE 72 CO -0.00 0.70 -0.41 1.51 -0.69 0.00 0.00 178.15 179.26 1pux s ASP 73 N -7.29 -0.11 0.46 1.72 1.47 -0.30 -5.01 116.67 107.62 1pux s ASP 73 Ca -0.10 0.87 0.25 0.00 1.18 0.00 0.00 52.55 54.75 1pux s ASP 73 Cb 0.07 1.22 0.56 0.00 -0.34 0.00 0.00 42.92 44.42 1pux s ASP 73 CO 0.92 -0.24 1.69 1.05 0.68 0.00 0.00 175.17 179.27 1pux h GLU 74 N 8.19 0.00 0.00 2.11 4.11 -1.77 -2.83 114.58 124.40 1pux h GLU 74 Ca -0.16 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.27 1pux h GLU 74 Cb 1.11 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.36 1pux h GLU 74 CO 0.13 0.00 0.00 0.27 0.07 0.00 0.00 179.01 179.48 1pux n ASN 75 N -3.10 0.77 -4.71 3.06 0.23 -1.26 -4.83 115.26 105.42 1pux n ASN 75 Ca 0.03 0.58 -0.43 0.00 -0.53 0.00 0.00 54.58 54.23 1pux n ASN 75 Cb 0.48 -0.78 -0.02 0.00 -2.08 0.00 0.00 39.78 37.38 1pux n ASN 75 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1pux n ILE 76 N -2.23 1.17 -4.04 1.53 3.06 -1.07 -4.97 119.36 112.81 1pux n ILE 76 Ca 0.05 -0.29 -0.32 0.00 -2.50 0.00 0.00 62.75 59.69 1pux n ILE 76 Cb 0.41 -1.73 -0.15 0.00 0.54 0.00 0.00 39.64 38.71 1pux n ILE 76 CO 0.00 0.00 0.00 -0.60 -2.50 0.00 0.00 176.55 173.45 1pux s ARG 77 N -0.73 2.16 0.04 9.51 3.52 -1.26 -4.88 118.95 127.31 1pux s ARG 77 Ca 0.64 -1.21 -0.05 0.00 -0.13 0.00 0.00 55.73 54.98 1pux s ARG 77 Cb -0.56 -2.78 -0.02 0.00 -1.56 0.00 0.00 34.95 30.03 1pux s ARG 77 CO 0.52 -0.54 0.08 0.54 -0.81 0.00 0.00 175.30 175.08 1pux s VAL 78 N 1.19 0.14 -0.06 7.11 0.11 -1.26 -3.48 120.40 124.16 1pux s VAL 78 Ca -0.07 -1.19 0.00 0.00 -2.93 0.00 0.00 61.98 57.79 1pux s VAL 78 Cb -0.19 -0.97 -0.03 0.00 -1.53 0.00 0.00 36.38 33.66 1pux s VAL 78 CO -0.06 -0.66 -0.04 -0.63 -3.33 0.00 0.00 175.10 170.38 1pux s ILE 79 N -2.81 3.92 0.15 7.04 -1.09 0.20 -3.42 121.20 125.19 1pux s ILE 79 Ca -0.03 -0.47 0.07 0.00 -2.23 0.00 0.00 60.65 57.99 1pux s ILE 79 Cb 0.00 -2.65 -0.04 0.00 -1.58 0.00 0.00 42.46 38.19 1pux s ILE 79 CO -0.06 0.55 -0.00 0.27 -1.23 0.00 0.00 174.94 174.47 1pux s ILE 80 N -0.89 3.80 -0.04 2.92 -5.25 -1.21 -1.17 121.20 119.35 1pux s ILE 80 Ca 0.14 -1.30 -0.02 0.00 -0.99 0.00 0.00 60.65 58.48 1pux s ILE 80 Cb -0.11 -2.88 0.03 0.00 2.95 0.00 0.00 42.46 42.45 1pux s ILE 80 CO 0.03 -0.04 0.09 0.00 -1.79 0.00 0.00 174.94 173.24 1pux s MET 81 N -2.75 0.05 -0.28 0.37 0.23 -1.23 -1.77 119.30 113.92 1pux s MET 81 Ca 0.27 0.25 -0.29 0.00 -1.03 0.00 0.00 55.69 54.89 1pux s MET 81 Cb -0.10 -0.14 0.19 0.00 -1.53 0.00 0.00 34.83 33.24 1pux s MET 81 CO 0.18 -0.13 1.35 -0.08 -2.03 0.00 0.00 175.02 174.32 1pux s THR 82 N 0.86 0.00 0.87 3.16 -1.32 -0.24 -3.51 115.64 115.46 1pux s THR 82 Ca -0.07 0.00 -0.13 0.00 -1.21 0.00 0.00 61.69 60.28 1pux s THR 82 Cb -0.09 -1.00 0.05 0.00 -1.51 0.00 0.00 72.50 69.94 1pux s THR 82 CO -0.04 0.00 0.69 0.00 -2.21 0.00 0.00 174.62 173.06 1pux n ALA 83 N 0.70 -1.65 -0.54 11.08 0.00 -1.26 -3.46 120.51 125.38 1pux n ALA 83 Ca -0.02 -0.48 -0.05 0.00 0.00 0.00 0.00 53.44 52.89 1pux n ALA 83 Cb 0.59 -1.95 0.01 0.00 0.00 0.00 0.00 19.45 18.10 1pux n ALA 83 CO 0.00 0.00 0.00 2.48 0.00 0.00 0.00 177.50 179.98 1pux n TYR 84 N -3.40 0.50 -0.12 0.00 0.18 -1.26 -3.79 117.16 109.28 1pux n TYR 84 Ca 0.09 -1.28 -0.17 0.00 1.88 0.00 0.00 57.90 58.43 1pux n TYR 84 Cb 0.52 -0.63 -0.12 0.00 -0.38 0.00 0.00 39.34 38.73 1pux n TYR 84 CO 0.00 0.00 0.00 0.41 -2.08 0.00 0.00 176.86 175.19 1pux n GLY 85 N 1.06 -0.42 2.79 -7.48 0.00 -1.26 -4.53 105.19 95.35 1pux n GLY 85 Ca 0.10 -0.18 -0.38 0.00 0.00 0.00 0.00 46.02 45.56 1pux n GLY 85 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1pux n GLU 86 N -3.18 3.56 -0.36 1.61 0.28 -1.25 -4.77 120.64 116.53 1pux n GLU 86 Ca -0.43 -4.02 0.27 0.00 -0.16 0.00 0.00 57.16 52.82 1pux n GLU 86 Cb 1.00 -2.32 0.53 0.00 1.43 0.00 0.00 31.44 32.08 1pux n GLU 86 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 177.13 176.90 1pux h LEU 87 N 3.25 0.43 -0.69 -1.84 3.38 -1.83 0.65 115.31 118.65 1pux h LEU 87 Ca 0.50 0.16 0.14 0.00 0.09 0.00 0.00 57.88 58.77 1pux h LEU 87 Cb 0.24 0.12 -0.13 0.00 0.09 0.00 0.00 40.66 40.98 1pux h LEU 87 CO 1.26 -0.12 -0.17 0.44 0.09 0.00 0.00 178.44 179.94 1pux h ASP 88 N 0.26 -0.64 0.41 -0.43 3.32 -1.98 1.58 116.42 118.94 1pux h ASP 88 Ca 0.74 0.21 -0.02 0.00 0.02 0.00 0.00 57.03 57.98 1pux h ASP 88 Cb 1.91 0.43 0.00 0.00 0.22 0.00 0.00 39.33 41.89 1pux h ASP 88 CO -0.51 -0.23 -0.20 -0.03 -1.72 0.00 0.00 179.24 176.56 1pux h MET 89 N 0.00 -0.53 -0.46 3.56 4.05 -0.11 -2.41 114.93 119.03 1pux h MET 89 Ca 0.33 0.04 0.09 0.00 -0.28 0.00 0.00 59.70 59.88 1pux h MET 89 Cb 0.51 0.12 -0.09 0.00 -0.80 0.00 0.00 31.60 31.34 1pux h MET 89 CO -0.71 -0.22 -0.14 0.82 0.23 0.00 0.00 176.91 176.89 1pux h ILE 90 N -0.87 0.49 -0.44 1.77 2.04 -0.81 0.24 117.51 119.94 1pux h ILE 90 Ca -0.06 0.00 0.09 0.00 1.00 0.00 0.00 64.86 65.89 1pux h ILE 90 Cb 0.55 0.49 -0.10 0.00 -0.74 0.00 0.00 36.82 37.03 1pux h ILE 90 CO 0.09 0.00 -0.27 1.56 0.00 0.00 0.00 178.15 179.53 1pux h GLN 91 N -0.03 -0.17 -0.11 2.37 1.08 0.22 0.45 115.11 118.92 1pux h GLN 91 Ca 0.22 0.01 -0.02 0.00 -1.45 0.00 0.00 58.65 57.41 1pux h GLN 91 Cb 0.37 0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 27.83 1pux h GLN 91 CO -0.49 -0.12 -0.04 1.49 -0.95 0.00 0.00 178.83 178.73 1pux h GLU 92 N -0.18 0.15 -0.70 1.46 4.81 -0.62 -1.48 114.58 118.01 1pux h GLU 92 Ca 0.20 -0.02 -0.04 0.00 -0.13 0.00 0.00 59.36 59.37 1pux h GLU 92 Cb 0.50 -0.03 -0.03 0.00 0.63 0.00 0.00 28.75 29.82 1pux h GLU 92 CO -0.54 0.20 0.27 0.66 -0.73 0.00 0.00 179.01 178.87 1pux h SER 93 N 0.15 0.98 -0.20 1.04 4.64 0.31 1.06 113.55 121.53 1pux h SER 93 Ca 0.04 -0.18 -0.05 0.00 -0.47 0.00 0.00 61.79 61.12 1pux h SER 93 Cb 0.17 -0.26 -0.01 0.00 -0.31 0.00 0.00 62.40 62.00 1pux h SER 93 CO 0.01 0.90 -0.07 0.50 -0.87 0.00 0.00 176.83 177.29 1pux h LYS 94 N 1.01 0.41 0.00 4.77 3.64 -0.06 -2.46 116.57 123.88 1pux h LYS 94 Ca 0.23 -0.17 0.00 0.00 -1.27 0.00 0.00 60.65 59.45 1pux h LYS 94 Cb 0.23 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.04 1pux h LYS 94 CO -0.02 0.68 0.00 -0.85 -2.27 0.00 0.00 179.45 176.99 1pux n GLU 95 N -4.59 0.20 0.22 1.90 -0.00 -0.64 -2.18 120.64 115.54 1pux n GLU 95 Ca -0.05 0.32 0.15 0.00 -0.00 0.00 0.00 57.16 57.58 1pux n GLU 95 Cb 0.30 -1.81 0.55 0.00 -0.00 0.00 0.00 31.44 30.48 1pux n GLU 95 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.13 177.06 1pux h LEU 96 N 0.00 0.00 0.00 -1.84 4.07 0.16 -3.46 115.31 114.24 1pux h LEU 96 Ca 0.00 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.96 1pux h LEU 96 Cb 0.49 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.23 1pux h LEU 96 CO 0.00 0.00 0.00 0.61 -1.08 0.00 0.00 178.44 177.97 1pux n GLY 97 N 0.26 1.82 3.84 0.83 0.00 -0.93 -4.70 105.19 106.31 1pux n GLY 97 Ca 0.02 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.70 1pux n GLY 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pux s ALA 98 N -2.00 3.43 0.10 4.61 0.00 -1.00 -4.80 121.76 122.09 1pux s ALA 98 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 51.96 51.71 1pux s ALA 98 Cb 0.00 -2.69 -0.12 0.00 0.00 0.00 0.00 23.12 20.31 1pux s ALA 98 CO 0.00 0.38 1.69 -0.07 0.00 0.00 0.00 175.76 177.76 1pux h LEU 99 N 2.84 -0.33 -7.46 0.00 -0.00 -1.89 -3.44 115.31 105.04 1pux h LEU 99 Ca -0.48 0.03 0.12 0.00 -0.00 0.00 0.00 57.88 57.56 1pux h LEU 99 Cb 1.18 0.12 -0.10 0.00 -0.00 0.00 0.00 40.66 41.86 1pux h LEU 99 CO 0.66 -0.19 0.42 0.28 -0.00 0.00 0.00 178.44 179.60 1pux s THR 100 N -6.14 0.00 -0.11 0.22 -1.32 -1.26 -5.09 115.64 101.94 1pux s THR 100 Ca -0.15 -0.46 0.03 0.00 -1.21 0.00 0.00 61.69 59.91 1pux s THR 100 Cb 0.07 -1.61 -0.00 0.00 -1.51 0.00 0.00 72.50 69.44 1pux s THR 100 CO 0.66 0.00 -0.21 -1.38 -2.21 0.00 0.00 174.62 171.47 1pux s HIS 101 N -3.39 2.63 0.20 9.09 -3.43 -1.26 -3.34 115.29 115.79 1pux s HIS 101 Ca 0.09 -0.96 0.06 0.00 -0.80 0.00 0.00 55.06 53.45 1pux s HIS 101 Cb -0.02 -1.75 -0.04 0.00 -1.43 0.00 0.00 32.58 29.34 1pux s HIS 101 CO -0.02 -0.38 0.15 -0.06 -2.00 0.00 0.00 174.74 172.44 1pux s PHE 102 N 0.37 3.13 0.01 0.38 0.08 -0.73 -5.02 117.98 116.19 1pux s PHE 102 Ca -0.16 -0.06 0.00 0.00 0.12 0.00 0.00 56.93 56.83 1pux s PHE 102 Cb -0.17 -1.47 -0.04 0.00 -0.57 0.00 0.00 43.02 40.77 1pux s PHE 102 CO 0.08 0.52 0.07 0.00 -0.10 0.00 0.00 175.22 175.79 1pux s ALA 103 N -1.90 3.54 0.02 5.36 0.00 -1.25 -1.08 121.76 126.45 1pux s ALA 103 Ca 0.32 -0.90 -0.04 0.00 0.00 0.00 0.00 51.96 51.33 1pux s ALA 103 Cb -0.09 -1.52 -0.01 0.00 0.00 0.00 0.00 23.12 21.49 1pux s ALA 103 CO 0.24 0.69 0.25 1.63 0.00 0.00 0.00 175.76 178.57 1pux n LYS 104 N 1.12 -0.06 -2.32 0.00 5.02 -1.22 -1.92 118.16 118.77 1pux n LYS 104 Ca -0.13 0.25 -0.35 0.00 -2.02 0.00 0.00 58.31 56.07 1pux n LYS 104 Cb 0.53 -0.37 -0.04 0.00 -0.02 0.00 0.00 35.03 35.13 1pux n LYS 104 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 1pux s PRO 105 N -4.65 3.16 0.19 1.97 0.04 -1.26 -4.93 135.00 129.52 1pux s PRO 105 Ca -0.02 -1.11 0.11 0.00 0.04 0.00 0.00 61.00 60.02 1pux s PRO 105 Cb 0.02 -5.30 -0.04 0.00 0.04 0.00 0.00 34.50 29.22 1pux s PRO 105 CO 0.09 -2.93 -0.22 -0.59 0.04 0.00 0.00 177.00 173.39 1pux s PHE 106 N 7.51 2.16 0.01 0.56 -0.12 -0.81 -5.14 117.98 122.15 1pux s PHE 106 Ca 0.59 -0.39 0.05 0.00 -0.05 0.00 0.00 56.93 57.14 1pux s PHE 106 Cb -0.01 -1.06 -0.03 0.00 -0.63 0.00 0.00 43.02 41.28 1pux s PHE 106 CO 0.02 0.46 -0.15 0.34 -0.05 0.00 0.00 175.22 175.84 1pux s ASP 107 N -2.71 4.03 0.26 1.98 -1.08 -1.26 -5.01 116.67 112.88 1pux s ASP 107 Ca 0.20 -0.30 0.08 0.00 -0.52 0.00 0.00 52.55 52.00 1pux s ASP 107 Cb -0.07 -0.77 0.32 0.00 -1.46 0.00 0.00 42.92 40.94 1pux s ASP 107 CO 0.09 0.29 1.60 0.40 0.52 0.00 0.00 175.17 178.07 1pux h ILE 108 N 4.02 1.41 -0.62 4.11 1.08 -2.01 -2.20 117.51 123.30 1pux h ILE 108 Ca -0.47 -2.01 -0.09 0.00 -0.39 0.00 0.00 64.86 61.90 1pux h ILE 108 Cb 1.16 2.06 -0.02 0.00 -3.07 0.00 0.00 36.82 36.94 1pux h ILE 108 CO 0.50 0.58 0.05 0.44 -0.69 0.00 0.00 178.15 179.03 1pux h ASP 109 N 0.08 1.04 0.94 1.72 3.32 -2.00 -1.22 116.42 120.30 1pux h ASP 109 Ca -0.01 -0.28 -0.05 0.00 0.02 0.00 0.00 57.03 56.71 1pux h ASP 109 Cb 1.08 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 40.34 1pux h ASP 109 CO 0.08 1.06 -0.23 1.05 -1.72 0.00 0.00 179.24 179.48 1pux h GLU 110 N 0.98 0.00 -0.03 3.56 4.11 -1.94 -2.75 114.58 118.51 1pux h GLU 110 Ca 0.18 0.00 -0.20 0.00 0.07 0.00 0.00 59.36 59.41 1pux h GLU 110 Cb 0.50 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.75 1pux h GLU 110 CO 0.02 0.23 -0.85 0.82 0.07 0.00 0.00 179.01 179.30 1pux h ILE 111 N 0.00 1.41 0.00 -1.06 2.04 -0.75 -2.88 117.51 116.28 1pux h ILE 111 Ca -0.00 -2.37 0.00 0.00 1.00 0.00 0.00 64.86 63.49 1pux h ILE 111 Cb 0.76 2.32 0.00 0.00 -0.74 0.00 0.00 36.82 39.16 1pux h ILE 111 CO 0.03 0.71 0.00 0.03 0.00 0.00 0.00 178.15 178.92 1pux h ARG 112 N 0.22 0.00 0.02 2.37 3.08 -0.93 0.30 114.38 119.44 1pux h ARG 112 Ca -0.05 0.00 -0.15 0.00 0.07 0.00 0.00 59.98 59.85 1pux h ARG 112 Cb 1.46 0.00 0.01 0.00 0.08 0.00 0.00 29.97 31.52 1pux h ARG 112 CO 0.14 0.00 -0.60 0.22 -1.07 0.00 0.00 179.97 178.67 1pux h ASP 113 N 0.00 0.48 1.52 7.04 3.58 -1.52 0.18 116.42 127.70 1pux h ASP 113 Ca 0.00 -0.80 -0.03 0.00 0.42 0.00 0.00 57.03 56.62 1pux h ASP 113 Cb 0.13 -0.15 -0.00 0.00 1.72 0.00 0.00 39.33 41.03 1pux h ASP 113 CO 0.00 1.22 -0.15 0.00 -2.88 0.00 0.00 179.24 177.43 1pux h ALA 114 N 0.27 0.93 0.11 -0.78 0.00 -1.32 -1.55 119.26 116.92 1pux h ALA 114 Ca -0.08 -0.14 -0.30 0.00 0.00 0.00 0.00 54.91 54.40 1pux h ALA 114 Cb 1.34 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.10 1pux h ALA 114 CO 0.12 0.19 -1.45 0.28 0.00 0.00 0.00 179.25 178.38 1pux h VAL 115 N 0.00 1.24 0.00 0.00 2.07 -0.44 -1.29 116.25 117.84 1pux h VAL 115 Ca -0.00 -2.87 0.00 0.00 0.82 0.00 0.00 66.70 64.64 1pux h VAL 115 Cb 0.95 2.80 0.00 0.00 -1.52 0.00 0.00 31.29 33.52 1pux h VAL 115 CO 0.02 0.83 0.00 0.07 0.02 0.00 0.00 177.57 178.51 1pux h LYS 116 N 0.07 0.00 0.05 1.57 5.09 -0.55 1.69 116.57 124.48 1pux h LYS 116 Ca -0.21 0.00 -0.33 0.00 0.09 0.00 0.00 60.65 60.20 1pux h LYS 116 Cb 2.00 0.00 -0.04 0.00 0.10 0.00 0.00 32.23 34.29 1pux h LYS 116 CO 0.17 0.00 -1.92 0.36 -2.09 0.00 0.00 179.45 175.97 1pux n LYS 117 N -2.60 0.69 -0.09 0.07 2.85 -0.59 -4.48 118.16 114.01 1pux n LYS 117 Ca 0.04 0.25 -0.23 0.00 -1.05 0.00 0.00 58.31 57.33 1pux n LYS 117 Cb 0.44 -1.72 -0.12 0.00 -0.65 0.00 0.00 35.03 32.97 1pux n LYS 117 CO 0.00 0.00 0.00 0.98 -0.05 0.00 0.00 177.40 178.33 1pux n TYR 118 N -3.21 0.70 -4.08 5.58 4.19 -0.49 -4.95 117.16 114.90 1pux n TYR 118 Ca -0.26 0.23 -0.31 0.00 3.31 0.00 0.00 57.90 60.87 1pux n TYR 118 Cb 1.06 -1.08 -0.07 0.00 0.49 0.00 0.00 39.34 39.74 1pux n TYR 118 CO 0.00 0.00 0.00 -0.51 0.91 0.00 0.00 176.86 177.26 1pux s LEU 119 N -7.36 3.75 -0.75 2.98 2.01 0.57 -4.99 118.68 114.88 1pux s LEU 119 Ca -0.30 -0.02 -0.06 0.00 0.01 0.00 0.00 54.13 53.75 1pux s LEU 119 Cb 0.09 -2.40 -0.12 0.00 0.01 0.00 0.00 46.19 43.77 1pux s LEU 119 CO 0.62 0.19 2.62 -0.81 1.01 0.00 0.00 176.35 179.98 1pux n PRO 120 N 0.58 2.29 -2.41 1.29 -0.04 -1.26 -3.67 135.00 131.78 1pux n PRO 120 Ca -0.10 -1.38 -0.24 0.00 -0.04 0.00 0.00 63.50 61.75 1pux n PRO 120 Cb 0.52 -2.32 0.05 0.00 -0.04 0.00 0.00 33.50 31.71 1pux n PRO 120 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1pux s LEU 121 N 0.08 3.03 -0.27 1.53 1.02 -1.26 -4.95 118.68 117.85 1pux s LEU 121 Ca 0.52 0.23 -0.39 0.00 0.02 0.00 0.00 54.13 54.51 1pux s LEU 121 Cb 0.18 -2.98 -0.15 0.00 0.02 0.00 0.00 46.19 43.25 1pux s LEU 121 CO -0.03 -1.39 1.82 1.17 0.02 0.00 0.00 176.35 177.94 1pux n LYS 122 N -2.65 1.26 -1.77 1.70 0.00 -1.26 -4.78 118.16 110.65 1pux n LYS 122 Ca 0.08 0.45 -0.40 0.00 0.00 0.00 0.00 58.31 58.44 1pux n LYS 122 Cb 0.60 -2.20 -0.03 0.00 0.00 0.00 0.00 35.03 33.40 1pux n LYS 122 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 1pux s SER 123 N 4.08 5.24 0.00 3.14 0.01 -1.26 -4.83 113.70 120.07 1pux s SER 123 Ca 0.99 1.22 0.25 0.00 1.31 0.00 0.00 55.95 59.72 1pux s SER 123 Cb -1.01 -2.52 0.34 0.00 0.21 0.00 0.00 66.02 63.04 1pux s SER 123 CO 0.62 -2.24 1.34 -3.20 0.41 0.00 0.00 173.24 170.18