#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3pyp s GLU 2 N 0.00 4.13 -1.07 0.03 0.41 -0.07 -4.99 118.70 117.14 3pyp s GLU 2 Ca 0.00 0.67 -0.06 0.00 -0.41 0.00 0.00 54.97 55.17 3pyp s GLU 2 Cb 0.00 -3.09 0.28 0.00 -1.78 0.00 0.00 34.13 29.54 3pyp s GLU 2 CO 0.00 0.55 1.16 0.72 -0.49 0.00 0.00 175.26 177.21 3pyp n HIS 3 N 1.28 4.36 -3.83 1.61 8.25 -1.26 -4.58 115.22 121.04 3pyp n HIS 3 Ca -0.08 -3.61 -0.17 0.00 -0.26 0.00 0.00 57.72 53.60 3pyp n HIS 3 Cb 0.51 -1.50 -0.17 0.00 1.12 0.00 0.00 29.99 29.96 3pyp n HIS 3 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3pyp s VAL 4 N -1.72 0.07 0.10 1.59 1.01 -1.26 -5.15 120.40 115.04 3pyp s VAL 4 Ca 0.31 0.18 -0.14 0.00 0.00 0.00 0.00 61.98 62.33 3pyp s VAL 4 Cb -0.05 -0.21 -0.06 0.00 0.00 0.00 0.00 36.38 36.05 3pyp s VAL 4 CO -0.04 0.14 0.50 0.00 0.00 0.00 0.00 175.10 175.70 3pyp s ALA 5 N 1.29 3.63 0.18 5.51 0.00 -1.26 -4.65 121.76 126.46 3pyp s ALA 5 Ca -0.06 -0.18 -0.33 0.00 0.00 0.00 0.00 51.96 51.39 3pyp s ALA 5 Cb -0.13 -2.46 -0.14 0.00 0.00 0.00 0.00 23.12 20.39 3pyp s ALA 5 CO -0.03 0.48 1.52 0.34 0.00 0.00 0.00 175.76 178.07 3pyp n PHE 6 N 1.05 2.21 -0.88 0.00 -0.00 -1.26 -2.06 117.46 116.54 3pyp n PHE 6 Ca -0.08 0.33 0.00 0.00 -0.00 0.00 0.00 57.45 57.71 3pyp n PHE 6 Cb 0.52 -2.51 0.00 0.00 -0.00 0.00 0.00 39.48 37.49 3pyp n PHE 6 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 3pyp n GLY 7 N 3.02 0.66 3.75 7.13 0.00 -1.26 -5.02 105.19 113.47 3pyp n GLY 7 Ca 0.15 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.78 3pyp n GLY 7 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3pyp n SER 8 N 0.00 3.10 0.07 1.61 7.64 -0.87 -4.89 113.62 120.27 3pyp n SER 8 Ca 0.00 1.08 0.03 0.00 1.01 0.00 0.00 58.87 60.99 3pyp n SER 8 Cb 0.00 -1.59 0.42 0.00 -1.01 0.00 0.00 64.21 62.03 3pyp n SER 8 CO 0.00 0.00 0.00 -0.08 -3.01 0.00 0.00 175.04 171.95 3pyp h GLU 9 N 2.01 0.38 -0.40 1.43 4.57 -1.95 -2.76 114.58 117.87 3pyp h GLU 9 Ca -0.51 -0.05 -0.18 0.00 -1.18 0.00 0.00 59.36 57.44 3pyp h GLU 9 Cb 1.28 -0.07 -0.11 0.00 -0.16 0.00 0.00 28.75 29.69 3pyp h GLU 9 CO 0.60 0.35 0.01 -0.40 -1.18 0.00 0.00 179.01 178.38 3pyp n ASP 10 N -4.39 2.87 -0.09 1.04 5.75 -1.26 -4.76 116.55 115.70 3pyp n ASP 10 Ca 0.01 -3.62 0.07 0.00 -0.01 0.00 0.00 54.79 51.24 3pyp n ASP 10 Cb 0.15 -0.64 0.42 0.00 -1.03 0.00 0.00 41.12 40.02 3pyp n ASP 10 CO 0.00 0.00 0.00 -0.29 -0.11 0.00 0.00 177.20 176.80 3pyp h ILE 11 N 1.16 1.02 0.00 2.12 2.10 -1.87 -0.90 117.51 121.15 3pyp h ILE 11 Ca 0.22 -0.20 -0.05 0.00 1.08 0.00 0.00 64.86 65.90 3pyp h ILE 11 Cb 1.74 0.38 -0.01 0.00 -1.09 0.00 0.00 36.82 37.84 3pyp h ILE 11 CO 0.43 0.11 -0.26 1.05 -1.08 0.00 0.00 178.15 178.40 3pyp h GLU 12 N 0.60 0.00 -0.03 2.19 9.09 -1.86 -1.29 114.58 123.28 3pyp h GLU 12 Ca 0.24 0.00 -0.13 0.00 0.05 0.00 0.00 59.36 59.52 3pyp h GLU 12 Cb 0.20 0.00 0.01 0.00 -1.65 0.00 0.00 28.75 27.31 3pyp h GLU 12 CO -0.07 0.26 -0.48 -0.91 0.05 0.00 0.00 179.01 177.86 3pyp h ASN 13 N 0.00 0.47 -0.91 3.06 -0.26 -1.56 -2.70 115.58 113.68 3pyp h ASN 13 Ca -0.00 -0.72 -0.02 0.00 -0.56 0.00 0.00 56.30 55.00 3pyp h ASN 13 Cb 0.48 -0.14 -0.04 0.00 -1.06 0.00 0.00 38.32 37.56 3pyp h ASN 13 CO 0.03 1.13 0.51 0.74 -1.06 0.00 0.00 177.43 178.78 3pyp h THR 14 N -0.14 1.26 -0.02 2.81 2.02 -1.12 -2.78 112.91 114.95 3pyp h THR 14 Ca -0.05 -0.63 0.00 0.00 0.77 0.00 0.00 66.41 66.50 3pyp h THR 14 Cb 1.17 0.02 0.00 0.00 -1.74 0.00 0.00 68.15 67.60 3pyp h THR 14 CO 0.10 0.29 -0.00 0.18 0.37 0.00 0.00 175.52 176.45 3pyp n LEU 15 N -4.34 1.54 -4.66 2.58 4.32 -0.52 -4.86 117.00 111.06 3pyp n LEU 15 Ca 0.10 -0.51 -0.46 0.00 -0.02 0.00 0.00 56.01 55.11 3pyp n LEU 15 Cb 0.09 -0.00 -0.04 0.00 -1.62 0.00 0.00 43.42 41.85 3pyp n LEU 15 CO 0.39 0.26 1.16 0.00 -1.22 0.00 0.00 177.39 177.98 3pyp n ALA 16 N 0.21 1.18 -1.11 -1.18 0.00 -1.02 -1.29 120.51 117.29 3pyp n ALA 16 Ca 0.19 0.45 -0.04 0.00 0.00 0.00 0.00 53.44 54.04 3pyp n ALA 16 Cb 0.36 -2.33 -0.02 0.00 0.00 0.00 0.00 19.45 17.47 3pyp n ALA 16 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3pyp n LYS 17 N 3.31 -1.84 -1.73 0.00 5.02 -1.26 -4.93 118.16 116.72 3pyp n LYS 17 Ca 0.17 0.63 -0.42 0.00 -2.02 0.00 0.00 58.31 56.67 3pyp n LYS 17 Cb 0.28 -5.07 -0.02 0.00 -0.02 0.00 0.00 35.03 30.20 3pyp n LYS 17 CO 0.00 0.00 0.00 -0.12 -0.52 0.00 0.00 177.40 176.76 3pyp n MET 18 N 0.26 2.76 -1.84 1.97 1.56 -0.41 -4.98 117.12 116.44 3pyp n MET 18 Ca -0.04 0.99 -0.29 0.00 -0.27 0.00 0.00 57.70 58.09 3pyp n MET 18 Cb 0.52 -2.81 0.09 0.00 2.15 0.00 0.00 33.22 33.17 3pyp n MET 18 CO 0.00 0.00 0.00 0.16 -0.73 0.00 0.00 175.97 175.40 3pyp s ASP 19 N 0.87 4.48 0.21 6.12 1.47 -1.26 -4.80 116.67 123.76 3pyp s ASP 19 Ca 0.70 0.86 -0.10 0.00 1.18 0.00 0.00 52.55 55.19 3pyp s ASP 19 Cb -0.50 -1.41 0.20 0.00 -0.34 0.00 0.00 42.92 40.88 3pyp s ASP 19 CO 0.40 -1.93 1.83 0.44 0.68 0.00 0.00 175.17 176.59 3pyp h ASP 20 N -1.07 0.63 -0.45 2.11 5.19 -1.99 -1.42 116.42 119.42 3pyp h ASP 20 Ca -0.47 0.01 0.09 0.00 -0.62 0.00 0.00 57.03 56.04 3pyp h ASP 20 Cb 1.32 -0.12 -0.08 0.00 0.18 0.00 0.00 39.33 40.63 3pyp h ASP 20 CO 0.65 0.43 -0.01 1.23 -3.12 0.00 0.00 179.24 178.41 3pyp h GLY 21 N 0.76 0.44 0.95 2.75 0.00 -1.99 -2.08 103.07 103.90 3pyp h GLY 21 Ca 0.28 0.07 -0.04 0.00 0.00 0.00 0.00 47.33 47.64 3pyp h GLY 21 CO -0.14 -0.13 0.12 1.46 0.00 0.00 0.00 176.54 177.86 3pyp h GLN 22 N 0.10 0.69 -0.36 4.80 4.20 -1.82 -2.75 115.11 119.97 3pyp h GLN 22 Ca 0.22 -0.16 0.02 0.00 0.06 0.00 0.00 58.65 58.80 3pyp h GLN 22 Cb 0.33 -0.10 -0.02 0.00 0.30 0.00 0.00 27.48 28.00 3pyp h GLN 22 CO -0.39 0.68 0.24 1.25 -0.67 0.00 0.00 178.83 179.95 3pyp h LEU 23 N 0.57 0.34 -0.81 1.46 5.85 -0.98 0.01 115.31 121.75 3pyp h LEU 23 Ca 0.14 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.85 3pyp h LEU 23 Cb 0.29 -0.08 0.00 0.00 0.37 0.00 0.00 40.66 41.24 3pyp h LEU 23 CO -0.00 0.24 0.00 0.47 -0.34 0.00 0.00 178.44 178.81 3pyp n ASP 24 N -4.49 0.49 -0.36 1.25 8.00 -0.81 -2.37 116.55 118.28 3pyp n ASP 24 Ca 0.03 0.67 0.14 0.00 0.71 0.00 0.00 54.79 56.33 3pyp n ASP 24 Cb 0.13 -0.75 0.60 0.00 -0.02 0.00 0.00 41.12 41.08 3pyp n ASP 24 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3pyp n GLY 25 N -0.60 -0.24 3.79 0.44 0.00 -0.01 -4.66 105.19 103.92 3pyp n GLY 25 Ca 0.01 -0.37 -0.33 0.00 0.00 0.00 0.00 46.02 45.33 3pyp n GLY 25 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3pyp s LEU 26 N -1.92 3.58 0.00 0.99 1.43 -1.00 -0.89 118.68 120.87 3pyp s LEU 26 Ca 0.39 1.90 0.23 0.00 -1.03 0.00 0.00 54.13 55.62 3pyp s LEU 26 Cb 0.20 -4.55 1.04 0.00 0.03 0.00 0.00 46.19 42.92 3pyp s LEU 26 CO 0.33 -1.16 1.75 0.00 0.23 0.00 0.00 176.35 177.50 3pyp n ALA 27 N -1.79 2.10 -2.22 4.21 0.00 -1.26 -4.73 120.51 116.82 3pyp n ALA 27 Ca 0.09 -0.09 -0.13 0.00 0.00 0.00 0.00 53.44 53.32 3pyp n ALA 27 Cb 0.52 -1.38 -0.10 0.00 0.00 0.00 0.00 19.45 18.50 3pyp n ALA 27 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.50 176.91 3pyp s PHE 28 N -2.88 1.11 0.37 0.00 -0.12 -1.26 -5.05 117.98 110.15 3pyp s PHE 28 Ca 0.14 -0.95 -0.27 0.00 -0.05 0.00 0.00 56.93 55.80 3pyp s PHE 28 Cb 0.15 -0.63 -0.09 0.00 -0.63 0.00 0.00 43.02 41.82 3pyp s PHE 28 CO 0.40 -0.15 1.24 0.20 -0.05 0.00 0.00 175.22 176.86 3pyp s GLY 29 N -3.13 2.95 -0.05 1.99 0.00 0.46 -4.63 107.32 104.91 3pyp s GLY 29 Ca 0.19 1.13 -0.02 0.00 0.00 0.00 0.00 44.72 46.02 3pyp s GLY 29 CO 0.01 1.72 0.11 0.00 0.00 0.00 0.00 173.10 174.93 3pyp s ALA 30 N -1.26 -0.13 -0.04 3.20 0.00 -1.26 -1.11 121.76 121.16 3pyp s ALA 30 Ca 0.53 0.54 0.04 0.00 0.00 0.00 0.00 51.96 53.07 3pyp s ALA 30 Cb -0.36 -0.45 -0.00 0.00 0.00 0.00 0.00 23.12 22.31 3pyp s ALA 30 CO 0.46 -0.21 -0.17 0.42 0.00 0.00 0.00 175.76 176.26 3pyp s ILE 31 N 1.34 1.40 -0.16 0.00 1.01 0.02 -1.38 121.20 123.43 3pyp s ILE 31 Ca -0.07 -0.70 -0.03 0.00 0.00 0.00 0.00 60.65 59.85 3pyp s ILE 31 Cb -0.12 -1.21 -0.02 0.00 0.01 0.00 0.00 42.46 41.12 3pyp s ILE 31 CO -0.05 0.41 -0.05 -1.58 0.00 0.00 0.00 174.94 173.66 3pyp s GLN 32 N 0.06 3.58 0.06 2.79 0.74 -0.44 -0.61 119.66 125.85 3pyp s GLN 32 Ca -0.04 -0.56 0.08 0.00 0.05 0.00 0.00 55.36 54.88 3pyp s GLN 32 Cb -0.12 -2.88 -0.03 0.00 1.10 0.00 0.00 33.01 31.08 3pyp s GLN 32 CO 0.02 0.18 -0.18 -0.51 -0.55 0.00 0.00 175.29 174.25 3pyp s LEU 33 N 0.52 2.64 0.97 3.68 1.43 0.49 -0.18 118.68 128.23 3pyp s LEU 33 Ca -0.04 -0.46 -0.16 0.00 -1.03 0.00 0.00 54.13 52.44 3pyp s LEU 33 Cb -0.15 -1.53 0.19 0.00 0.03 0.00 0.00 46.19 44.74 3pyp s LEU 33 CO 0.03 0.23 1.29 1.51 0.23 0.00 0.00 176.35 179.64 3pyp s ASP 34 N -1.65 3.07 0.40 2.29 1.47 -0.27 -0.69 116.67 121.29 3pyp s ASP 34 Ca 0.16 0.37 0.29 0.00 1.18 0.00 0.00 52.55 54.54 3pyp s ASP 34 Cb -0.11 -0.48 1.29 0.00 -0.34 0.00 0.00 42.92 43.28 3pyp s ASP 34 CO 0.07 -2.77 1.86 1.23 0.68 0.00 0.00 175.17 176.23 3pyp h GLY 35 N -1.67 0.00 1.27 2.12 0.00 -1.91 -0.91 103.07 101.97 3pyp h GLY 35 Ca -0.45 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.88 3pyp h GLY 35 CO 0.41 0.00 -0.31 1.22 0.00 0.00 0.00 176.54 177.86 3pyp n ASP 36 N -2.58 0.37 0.00 0.19 8.00 -1.26 -4.94 116.55 116.32 3pyp n ASP 36 Ca 0.00 -0.07 0.00 0.00 0.71 0.00 0.00 54.79 55.43 3pyp n ASP 36 Cb 0.20 -0.01 0.00 0.00 -0.02 0.00 0.00 41.12 41.29 3pyp n ASP 36 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3pyp n GLY 37 N 1.48 0.86 3.76 0.44 0.00 -0.35 -4.91 105.19 106.46 3pyp n GLY 37 Ca 0.07 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.68 3pyp n GLY 37 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3pyp s ASN 38 N -2.14 7.21 -0.20 1.61 0.01 -1.26 -0.73 114.94 119.45 3pyp s ASN 38 Ca 0.00 2.30 -0.28 0.00 -0.71 0.00 0.00 52.86 54.18 3pyp s ASN 38 Cb 0.00 -2.63 -0.00 0.00 0.41 0.00 0.00 41.25 39.03 3pyp s ASN 38 CO 0.00 -0.19 0.96 -0.63 -1.51 0.00 0.00 177.10 175.73 3pyp s ILE 39 N -1.09 4.76 -0.19 0.60 1.01 -0.22 -1.11 121.20 124.96 3pyp s ILE 39 Ca 0.45 1.87 0.01 0.00 0.00 0.00 0.00 60.65 62.98 3pyp s ILE 39 Cb -0.33 -4.24 -0.21 0.00 0.01 0.00 0.00 42.46 37.69 3pyp s ILE 39 CO 0.42 -0.10 0.05 0.18 0.00 0.00 0.00 174.94 175.49 3pyp n LEU 40 N 5.88 2.52 -3.89 2.97 4.77 0.74 -0.60 117.00 129.40 3pyp n LEU 40 Ca 0.09 0.02 -0.11 0.00 -0.03 0.00 0.00 56.01 55.98 3pyp n LEU 40 Cb 0.47 -0.82 -0.11 0.00 -2.33 0.00 0.00 43.42 40.63 3pyp n LEU 40 CO 0.50 0.85 -0.25 -1.10 -1.33 0.00 0.00 177.39 176.06 3pyp s GLN 41 N -2.54 0.33 -0.24 3.23 -0.21 -1.08 -4.92 119.66 114.23 3pyp s GLN 41 Ca -0.27 -0.29 -0.03 0.00 0.02 0.00 0.00 55.36 54.79 3pyp s GLN 41 Cb 0.08 0.13 0.13 0.00 1.00 0.00 0.00 33.01 34.35 3pyp s GLN 41 CO 0.69 -0.07 0.37 -0.47 -2.12 0.00 0.00 175.29 173.70 3pyp s TYR 42 N -0.97 -0.80 0.68 0.91 5.04 -1.26 -1.32 117.35 119.64 3pyp s TYR 42 Ca -0.11 0.87 -0.01 0.00 -2.44 0.00 0.00 57.07 55.39 3pyp s TYR 42 Cb -0.06 0.03 0.10 0.00 0.35 0.00 0.00 41.96 42.38 3pyp s TYR 42 CO 0.00 -0.69 0.95 0.54 -1.34 0.00 0.00 175.55 175.01 3pyp s ASN 43 N 2.54 4.60 0.19 4.32 4.22 -0.48 -4.73 114.94 125.60 3pyp s ASN 43 Ca 0.11 -0.16 -0.09 0.00 -2.14 0.00 0.00 52.86 50.58 3pyp s ASN 43 Cb -0.15 -0.37 0.10 0.00 1.28 0.00 0.00 41.25 42.11 3pyp s ASN 43 CO -0.15 -1.68 1.69 0.00 -2.04 0.00 0.00 177.10 174.93 3pyp h ALA 44 N -0.42 0.90 -0.41 3.54 0.00 -1.84 -2.08 119.26 118.96 3pyp h ALA 44 Ca -0.39 -0.26 -0.03 0.00 0.00 0.00 0.00 54.91 54.22 3pyp h ALA 44 Cb 1.28 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.79 3pyp h ALA 44 CO 0.45 0.65 0.11 0.00 0.00 0.00 0.00 179.25 180.46 3pyp h ALA 45 N 1.06 1.43 -0.44 0.00 0.00 -1.83 -0.50 119.26 118.98 3pyp h ALA 45 Ca 0.21 -0.15 -0.14 0.00 0.00 0.00 0.00 54.91 54.83 3pyp h ALA 45 Cb 0.42 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 3pyp h ALA 45 CO 0.01 0.42 -0.26 1.49 0.00 0.00 0.00 179.25 180.91 3pyp h GLU 46 N 0.59 0.93 -0.35 0.00 4.57 -1.73 -1.93 114.58 116.66 3pyp h GLU 46 Ca 0.14 -0.42 -0.02 0.00 -1.18 0.00 0.00 59.36 57.88 3pyp h GLU 46 Cb 0.21 -0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 28.76 3pyp h GLU 46 CO -0.00 1.07 0.13 0.78 -1.18 0.00 0.00 179.01 179.81 3pyp h GLY 47 N 0.88 0.53 1.33 1.92 0.00 -0.70 -0.04 103.07 106.99 3pyp h GLY 47 Ca 0.09 -0.25 -0.13 0.00 0.00 0.00 0.00 47.33 47.05 3pyp h GLY 47 CO 0.07 0.23 -0.30 -0.55 0.00 0.00 0.00 176.54 176.00 3pyp h ASP 48 N 0.49 0.78 -0.43 0.19 3.32 -0.76 0.17 116.42 120.18 3pyp h ASP 48 Ca 0.12 -0.31 -0.11 0.00 0.02 0.00 0.00 57.03 56.75 3pyp h ASP 48 Cb 0.12 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 39.44 3pyp h ASP 48 CO -0.01 1.02 -0.15 0.40 -1.72 0.00 0.00 179.24 178.78 3pyp h ILE 49 N 0.64 1.28 0.00 0.35 2.04 -0.81 -3.36 117.51 117.64 3pyp h ILE 49 Ca 0.07 -1.28 0.00 0.00 1.00 0.00 0.00 64.86 64.66 3pyp h ILE 49 Cb 0.82 1.21 0.00 0.00 -0.74 0.00 0.00 36.82 38.11 3pyp h ILE 49 CO 0.07 0.43 -1.30 0.35 0.00 0.00 0.00 178.15 177.70 3pyp n THR 50 N -4.25 0.00 -0.18 -0.27 -2.24 -0.08 -5.00 114.28 102.26 3pyp n THR 50 Ca -0.01 -0.27 0.00 0.00 -2.27 0.00 0.00 64.05 61.50 3pyp n THR 50 Cb 0.40 0.49 0.00 0.00 -2.10 0.00 0.00 70.33 69.12 3pyp n THR 50 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3pyp n GLY 51 N 1.52 1.90 3.82 3.38 0.00 0.58 -4.98 105.19 111.41 3pyp n GLY 51 Ca -0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 3pyp n GLY 51 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3pyp s ARG 52 N -0.26 4.24 -0.45 1.61 3.00 -1.24 -4.99 118.95 120.87 3pyp s ARG 52 Ca 0.00 1.10 -0.23 0.00 0.00 0.00 0.00 55.73 56.60 3pyp s ARG 52 Cb 0.00 -2.25 0.03 0.00 0.00 0.00 0.00 34.95 32.73 3pyp s ARG 52 CO 0.00 0.01 0.77 0.34 0.00 0.00 0.00 175.30 176.42 3pyp s ASP 53 N -2.14 6.40 0.23 0.23 -1.08 -1.26 -4.30 116.67 114.74 3pyp s ASP 53 Ca 0.60 -0.15 -0.11 0.00 -0.52 0.00 0.00 52.55 52.37 3pyp s ASP 53 Cb -0.10 -2.38 0.31 0.00 -1.46 0.00 0.00 42.92 39.30 3pyp s ASP 53 CO 0.14 -0.91 1.62 -0.65 0.52 0.00 0.00 175.17 175.90 3pyp h PRO 54 N 8.98 0.03 0.00 4.34 0.11 -1.89 0.17 132.00 143.74 3pyp h PRO 54 Ca -0.25 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.86 3pyp h PRO 54 Cb 1.09 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.19 3pyp h PRO 54 CO 0.96 0.02 0.00 0.87 -0.21 0.00 0.00 178.00 179.64 3pyp h LYS 55 N 0.03 0.00 0.00 1.05 1.57 -1.93 -1.78 116.57 115.52 3pyp h LYS 55 Ca 0.35 0.00 -0.10 0.00 -1.87 0.00 0.00 60.65 59.03 3pyp h LYS 55 Cb 0.56 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.85 3pyp h LYS 55 CO -0.68 0.00 -0.47 1.96 -0.57 0.00 0.00 179.45 179.69 3pyp h GLN 56 N 0.00 0.00 0.00 3.15 4.20 -1.07 -3.34 115.11 118.05 3pyp h GLN 56 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 3pyp h GLN 56 Cb 0.38 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.16 3pyp h GLN 56 CO 0.00 0.47 -1.61 1.33 -0.67 0.00 0.00 178.83 178.35 3pyp n VAL 57 N -3.23 0.18 -1.77 -0.54 0.24 -0.72 -4.82 118.33 107.67 3pyp n VAL 57 Ca 0.02 -0.47 -0.42 0.00 -2.04 0.00 0.00 64.34 61.43 3pyp n VAL 57 Cb 0.72 -0.03 -0.03 0.00 -1.47 0.00 0.00 33.84 33.03 3pyp n VAL 57 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 3pyp s ILE 58 N -3.43 2.14 0.00 1.34 1.01 -0.90 -1.19 121.20 120.17 3pyp s ILE 58 Ca -0.04 0.10 0.00 0.00 0.00 0.00 0.00 60.65 60.71 3pyp s ILE 58 Cb 0.13 -3.06 0.00 0.00 0.01 0.00 0.00 42.46 39.54 3pyp s ILE 58 CO 0.87 0.01 0.00 0.61 0.00 0.00 0.00 174.94 176.43 3pyp n GLY 59 N 3.83 1.42 3.91 6.18 0.00 0.23 -4.99 105.19 115.78 3pyp n GLY 59 Ca 0.15 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.90 3pyp n GLY 59 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3pyp s LYS 60 N -0.76 3.40 -0.17 1.61 1.02 -0.34 -4.72 119.74 119.78 3pyp s LYS 60 Ca 0.00 0.17 -0.23 0.00 0.02 0.00 0.00 55.97 55.94 3pyp s LYS 60 Cb 0.00 -2.34 -0.02 0.00 -0.52 0.00 0.00 37.83 34.95 3pyp s LYS 60 CO 0.00 -0.34 0.72 1.21 -0.92 0.00 0.00 175.35 176.02 3pyp s ASN 61 N -4.16 6.82 0.19 2.83 3.84 -1.26 -1.06 114.94 122.14 3pyp s ASN 61 Ca 0.49 1.00 -0.12 0.00 0.21 0.00 0.00 52.86 54.45 3pyp s ASN 61 Cb -0.10 -2.40 0.10 0.00 -0.55 0.00 0.00 41.25 38.30 3pyp s ASN 61 CO 0.45 -0.31 1.80 0.15 -2.79 0.00 0.00 177.10 176.41 3pyp h PHE 62 N 7.34 0.89 0.06 0.43 3.57 -1.28 -1.03 116.94 126.92 3pyp h PHE 62 Ca -0.32 -0.02 -0.27 0.00 3.53 0.00 0.00 57.97 60.89 3pyp h PHE 62 Cb 1.14 -0.28 -0.02 0.00 2.79 0.00 0.00 35.95 39.58 3pyp h PHE 62 CO 0.71 0.64 -1.38 0.74 -2.23 0.00 0.00 178.31 176.79 3pyp h PHE 63 N 0.88 0.21 0.10 0.41 0.04 -1.80 0.36 116.94 117.15 3pyp h PHE 63 Ca 0.23 -0.15 -0.16 0.00 2.80 0.00 0.00 57.97 60.68 3pyp h PHE 63 Cb 0.04 -0.01 0.01 0.00 2.20 0.00 0.00 35.95 38.20 3pyp h PHE 63 CO -0.01 1.17 -0.75 -0.22 -0.60 0.00 0.00 178.31 177.91 3pyp h LYS 64 N 0.03 0.22 0.00 1.51 3.64 -1.87 -3.37 116.57 116.73 3pyp h LYS 64 Ca -0.17 -0.37 -0.04 0.00 -1.27 0.00 0.00 60.65 58.80 3pyp h LYS 64 Cb 1.93 0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 33.88 3pyp h LYS 64 CO 0.14 1.18 -0.75 -0.25 -2.27 0.00 0.00 179.45 177.49 3pyp n ASP 65 N -4.21 1.44 0.00 4.20 8.00 -0.44 -4.73 116.55 120.80 3pyp n ASP 65 Ca -0.15 0.22 -0.17 0.00 0.71 0.00 0.00 54.79 55.40 3pyp n ASP 65 Cb 0.76 -0.52 -0.13 0.00 -0.02 0.00 0.00 41.12 41.21 3pyp n ASP 65 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 3pyp h VAL 66 N -0.51 1.54 -2.17 2.53 2.07 -1.40 -3.39 116.25 114.91 3pyp h VAL 66 Ca -0.07 -2.25 -0.56 0.00 0.82 0.00 0.00 66.70 64.64 3pyp h VAL 66 Cb 0.66 2.97 -0.41 0.00 -1.52 0.00 0.00 31.29 32.99 3pyp h VAL 66 CO -0.04 0.63 -0.83 0.00 0.02 0.00 0.00 177.57 177.35 3pyp n ALA 67 N -2.61 3.64 0.29 1.67 0.00 0.13 -4.93 120.51 118.70 3pyp n ALA 67 Ca -0.11 -4.24 0.16 0.00 0.00 0.00 0.00 53.44 49.24 3pyp n ALA 67 Cb 0.66 -0.82 0.80 0.00 0.00 0.00 0.00 19.45 20.09 3pyp n ALA 67 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 3pyp h PRO 68 N 3.31 0.00 0.00 0.00 0.13 -1.72 -0.88 132.00 132.84 3pyp h PRO 68 Ca 0.13 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.26 3pyp h PRO 68 Cb 0.69 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.82 3pyp h PRO 68 CO 0.70 0.00 0.00 0.00 -0.23 0.00 0.00 178.00 178.47 3pyp n THR 70 N -1.38 0.25 -2.93 0.00 -2.24 -0.33 -4.65 114.28 102.99 3pyp n THR 70 Ca 0.06 -0.52 -0.44 0.00 -2.27 0.00 0.00 64.05 60.88 3pyp n THR 70 Cb 0.16 0.85 -0.01 0.00 -2.10 0.00 0.00 70.33 69.23 3pyp n THR 70 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 3pyp s ASP 71 N -1.68 6.86 0.14 3.42 2.15 -0.18 -0.74 116.67 126.64 3pyp s ASP 71 Ca 0.35 -2.54 -0.24 0.00 0.43 0.00 0.00 52.55 50.55 3pyp s ASP 71 Cb 0.20 -2.40 0.07 0.00 -0.30 0.00 0.00 42.92 40.50 3pyp s ASP 71 CO 0.30 -0.90 0.65 -0.94 -0.17 0.00 0.00 175.17 174.11 3pyp s SER 72 N 3.23 -0.53 0.53 -0.34 1.04 -1.26 -4.97 113.70 111.40 3pyp s SER 72 Ca 0.38 -0.01 0.18 0.00 0.48 0.00 0.00 55.95 56.98 3pyp s SER 72 Cb -0.04 0.57 1.35 0.00 0.10 0.00 0.00 66.02 68.00 3pyp s SER 72 CO -0.04 -0.92 2.16 -0.65 0.98 0.00 0.00 173.24 174.76 3pyp h PRO 73 N 2.00 0.00 0.00 4.02 0.11 -1.94 -0.33 132.00 135.86 3pyp h PRO 73 Ca -0.32 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.79 3pyp h PRO 73 Cb 1.30 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.41 3pyp h PRO 73 CO 0.36 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.54 3pyp n GLU 74 N -4.44 0.21 0.00 1.05 4.71 -1.26 -2.95 120.64 117.96 3pyp n GLU 74 Ca -0.03 0.30 0.00 0.00 -0.01 0.00 0.00 57.16 57.43 3pyp n GLU 74 Cb 0.11 -1.82 0.00 0.00 -1.01 0.00 0.00 31.44 28.72 3pyp n GLU 74 CO 0.00 0.00 0.00 0.34 0.09 0.00 0.00 177.13 177.56 3pyp n PHE 75 N -2.20 0.00 -0.32 -0.32 -0.00 -1.02 -4.72 117.46 108.88 3pyp n PHE 75 Ca 0.04 0.00 0.06 0.00 -0.00 0.00 0.00 57.45 57.55 3pyp n PHE 75 Cb 0.33 0.13 0.22 0.00 -0.00 0.00 0.00 39.48 40.15 3pyp n PHE 75 CO 0.00 0.00 0.00 -0.92 -0.00 0.00 0.00 176.76 175.84 3pyp h TYR 76 N 0.00 0.93 -0.94 -5.13 3.20 -0.33 -1.13 116.97 113.56 3pyp h TYR 76 Ca 0.00 0.03 -0.00 0.00 3.14 0.00 0.00 58.73 61.90 3pyp h TYR 76 Cb 0.00 -0.28 -0.05 0.00 1.54 0.00 0.00 36.73 37.94 3pyp h TYR 76 CO 0.00 0.31 0.58 0.78 -1.64 0.00 0.00 178.16 178.19 3pyp h GLY 77 N 0.79 1.36 0.93 1.82 0.00 -1.05 0.84 103.07 107.76 3pyp h GLY 77 Ca 0.46 -0.56 -0.03 0.00 0.00 0.00 0.00 47.33 47.20 3pyp h GLY 77 CO -0.30 0.54 0.12 0.50 0.00 0.00 0.00 176.54 177.40 3pyp h LYS 78 N 1.30 0.61 0.02 4.80 1.57 -1.21 -1.97 116.57 121.68 3pyp h LYS 78 Ca 0.34 -0.13 0.02 0.00 -1.87 0.00 0.00 60.65 59.01 3pyp h LYS 78 Cb -0.07 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.13 3pyp h LYS 78 CO -0.07 0.61 -0.15 0.35 -0.57 0.00 0.00 179.45 179.63 3pyp h PHE 79 N 0.49 -0.38 -0.08 -1.35 3.57 -0.63 -1.83 116.94 116.72 3pyp h PHE 79 Ca 0.13 0.01 -0.09 0.00 3.53 0.00 0.00 57.97 61.55 3pyp h PHE 79 Cb 0.26 0.17 -0.01 0.00 2.79 0.00 0.00 35.95 39.15 3pyp h PHE 79 CO 0.01 -0.22 -0.37 1.57 -2.23 0.00 0.00 178.31 177.07 3pyp h LYS 80 N -0.26 0.17 -0.61 1.11 5.09 -0.80 -0.31 116.57 120.97 3pyp h LYS 80 Ca 0.04 -0.07 -0.05 0.00 0.09 0.00 0.00 60.65 60.67 3pyp h LYS 80 Cb 0.31 -0.01 -0.03 0.00 0.10 0.00 0.00 32.23 32.61 3pyp h LYS 80 CO -0.13 0.52 0.19 1.49 -2.09 0.00 0.00 179.45 179.43 3pyp h GLU 81 N 0.15 0.94 -0.37 0.07 4.81 -1.24 -0.79 114.58 118.14 3pyp h GLU 81 Ca 0.02 -0.20 -0.15 0.00 -0.13 0.00 0.00 59.36 58.90 3pyp h GLU 81 Cb 0.72 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.95 3pyp h GLU 81 CO 0.05 0.83 -0.34 0.78 -0.73 0.00 0.00 179.01 179.61 3pyp h GLY 82 N 0.86 0.93 1.00 1.92 0.00 -0.41 -1.08 103.07 106.30 3pyp h GLY 82 Ca 0.20 -0.91 0.00 0.00 0.00 0.00 0.00 47.33 46.62 3pyp h GLY 82 CO -0.01 0.82 0.19 -2.08 0.00 0.00 0.00 176.54 175.47 3pyp h VAL 83 N 0.71 1.07 -0.74 4.60 2.07 -0.94 0.15 116.25 123.18 3pyp h VAL 83 Ca 0.07 -0.14 -0.01 0.00 0.82 0.00 0.00 66.70 67.45 3pyp h VAL 83 Cb 0.91 0.64 -0.04 0.00 -1.52 0.00 0.00 31.29 31.29 3pyp h VAL 83 CO 0.08 0.07 0.42 0.00 0.02 0.00 0.00 177.57 178.17 3pyp h ALA 84 N 1.11 0.94 0.00 1.67 0.00 -0.93 -2.37 119.26 119.68 3pyp h ALA 84 Ca 0.11 -0.10 -0.06 0.00 0.00 0.00 0.00 54.91 54.86 3pyp h ALA 84 Cb -0.04 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.44 3pyp h ALA 84 CO -0.02 0.43 -0.29 0.77 0.00 0.00 0.00 179.25 180.13 3pyp h SER 85 N 1.01 0.00 -0.33 0.00 0.02 -0.99 -3.47 113.55 109.78 3pyp h SER 85 Ca 0.26 0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 61.14 3pyp h SER 85 Cb -0.00 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.52 3pyp h SER 85 CO -0.05 0.29 -0.08 0.61 -1.14 0.00 0.00 176.83 176.47 3pyp n GLY 86 N 0.45 0.43 3.38 -3.77 0.00 0.44 -5.03 105.19 101.08 3pyp n GLY 86 Ca 0.01 -0.83 -0.10 0.00 0.00 0.00 0.00 46.02 45.10 3pyp n GLY 86 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3pyp s ASN 87 N -2.90 -0.64 -0.22 1.61 0.01 -0.77 -5.03 114.94 107.00 3pyp s ASN 87 Ca 0.00 1.08 -0.12 0.00 -0.71 0.00 0.00 52.86 53.11 3pyp s ASN 87 Cb 0.00 0.96 0.07 0.00 0.41 0.00 0.00 41.25 42.69 3pyp s ASN 87 CO 0.00 -0.21 0.53 -0.22 -1.51 0.00 0.00 177.10 175.70 3pyp s LEU 88 N 1.42 -0.51 -0.32 0.60 2.96 -1.26 -4.35 118.68 117.23 3pyp s LEU 88 Ca -0.09 1.17 0.06 0.00 -0.22 0.00 0.00 54.13 55.05 3pyp s LEU 88 Cb -0.07 1.80 0.20 0.00 0.50 0.00 0.00 46.19 48.61 3pyp s LEU 88 CO -0.14 -0.22 0.61 0.21 -1.32 0.00 0.00 176.35 175.49 3pyp s ASN 89 N 1.62 -1.59 -0.02 3.68 2.47 -1.24 -1.34 114.94 118.52 3pyp s ASN 89 Ca -0.09 -0.02 -0.07 0.00 0.42 0.00 0.00 52.86 53.10 3pyp s ASN 89 Cb -0.07 2.01 0.01 0.00 -1.45 0.00 0.00 41.25 41.74 3pyp s ASN 89 CO -0.16 -0.27 0.15 0.28 -3.72 0.00 0.00 177.10 173.39 3pyp s THR 90 N 2.62 0.05 -0.05 -5.21 -1.32 -0.36 -5.01 115.64 106.37 3pyp s THR 90 Ca 0.12 -0.44 0.02 0.00 -1.21 0.00 0.00 61.69 60.17 3pyp s THR 90 Cb -0.09 -0.37 0.01 0.00 -1.51 0.00 0.00 72.50 70.55 3pyp s THR 90 CO -0.22 -0.24 -0.08 -0.04 -2.21 0.00 0.00 174.62 171.82 3pyp s MET 91 N -0.85 1.20 0.01 7.08 -1.94 -1.26 -0.75 119.30 122.78 3pyp s MET 91 Ca -0.09 -0.27 -0.25 0.00 -1.71 0.00 0.00 55.69 53.37 3pyp s MET 91 Cb -0.05 -1.07 0.06 0.00 2.01 0.00 0.00 34.83 35.78 3pyp s MET 91 CO 0.01 0.00 0.56 -0.59 -0.01 0.00 0.00 175.02 175.00 3pyp s PHE 92 N 0.66 -0.50 0.43 -0.03 -0.71 -0.19 -4.99 117.98 112.66 3pyp s PHE 92 Ca -0.11 0.71 -0.12 0.00 -1.04 0.00 0.00 56.93 56.36 3pyp s PHE 92 Cb -0.14 0.35 -0.07 0.00 -1.21 0.00 0.00 43.02 41.95 3pyp s PHE 92 CO 0.02 -0.61 0.82 -1.21 -1.34 0.00 0.00 175.22 172.90 3pyp s GLU 93 N -1.86 3.82 0.16 1.99 2.02 -1.26 -0.42 118.70 123.14 3pyp s GLU 93 Ca -0.08 0.59 -0.20 0.00 0.02 0.00 0.00 54.97 55.30 3pyp s GLU 93 Cb -0.01 -2.33 0.05 0.00 0.10 0.00 0.00 34.13 31.94 3pyp s GLU 93 CO 0.03 -0.10 0.53 -0.47 0.02 0.00 0.00 175.26 175.27 3pyp s TYR 94 N -2.44 -0.36 -0.19 1.61 5.04 -0.36 -4.92 117.35 115.74 3pyp s TYR 94 Ca 0.53 0.09 -0.01 0.00 -2.44 0.00 0.00 57.07 55.25 3pyp s TYR 94 Cb -0.10 0.45 0.01 0.00 0.35 0.00 0.00 41.96 42.66 3pyp s TYR 94 CO 0.31 -0.82 -0.14 0.99 -1.34 0.00 0.00 175.55 174.55 3pyp s THR 95 N -3.79 2.60 -0.14 4.34 2.01 -1.26 -0.83 115.64 118.57 3pyp s THR 95 Ca 0.03 -0.76 -0.27 0.00 0.31 0.00 0.00 61.69 61.00 3pyp s THR 95 Cb -0.00 -2.13 -0.01 0.00 0.01 0.00 0.00 72.50 70.37 3pyp s THR 95 CO -0.11 0.50 0.90 -0.36 -0.69 0.00 0.00 174.62 174.86 3pyp s PHE 96 N 1.24 3.46 0.00 4.92 0.40 -0.13 -4.90 117.98 122.97 3pyp s PHE 96 Ca 0.03 1.39 0.05 0.00 -0.60 0.00 0.00 56.93 57.80 3pyp s PHE 96 Cb -0.14 -3.08 0.08 0.00 0.51 0.00 0.00 43.02 40.39 3pyp s PHE 96 CO -0.07 -0.23 0.88 -0.40 0.70 0.00 0.00 175.22 176.10 3pyp n ASP 97 N 5.12 -0.01 -4.55 1.36 5.75 -1.26 -1.78 116.55 121.17 3pyp n ASP 97 Ca 0.06 -1.69 -0.41 0.00 -0.01 0.00 0.00 54.79 52.74 3pyp n ASP 97 Cb 0.49 -0.05 -0.08 0.00 -1.03 0.00 0.00 41.12 40.45 3pyp n ASP 97 CO 0.00 0.00 0.00 -0.47 -0.11 0.00 0.00 177.20 176.62 3pyp s TYR 98 N 0.00 3.18 -1.44 2.11 5.04 -1.26 -4.32 117.35 120.66 3pyp s TYR 98 Ca 0.07 0.15 -0.11 0.00 -2.44 0.00 0.00 57.07 54.73 3pyp s TYR 98 Cb 0.08 -2.93 0.08 0.00 0.35 0.00 0.00 41.96 39.54 3pyp s TYR 98 CO -0.03 -0.55 0.69 1.04 -1.34 0.00 0.00 175.55 175.35 3pyp n GLN 99 N 5.75 -4.15 -3.62 4.97 1.13 -1.26 -4.94 117.38 115.26 3pyp n GLN 99 Ca -0.05 0.54 -0.16 0.00 -1.94 0.00 0.00 57.00 55.39 3pyp n GLN 99 Cb 0.49 -5.33 -0.07 0.00 0.11 0.00 0.00 30.24 25.44 3pyp n GLN 99 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 3pyp s MET 100 N -6.28 0.89 0.13 -1.09 0.23 -1.26 -5.12 119.30 106.80 3pyp s MET 100 Ca 0.52 0.15 -0.35 0.00 -1.03 0.00 0.00 55.69 54.97 3pyp s MET 100 Cb -0.27 0.41 -0.15 0.00 -1.53 0.00 0.00 34.83 33.29 3pyp s MET 100 CO 0.63 -0.26 1.41 2.41 -2.03 0.00 0.00 175.02 177.18 3pyp n THR 101 N 1.21 0.16 -1.67 3.16 -1.04 -1.26 -4.72 114.28 110.11 3pyp n THR 101 Ca -0.19 -0.04 -0.45 0.00 -2.04 0.00 0.00 64.05 61.32 3pyp n THR 101 Cb 0.57 -1.11 -0.04 0.00 -1.82 0.00 0.00 70.33 67.93 3pyp n THR 101 CO 0.00 0.00 0.00 -2.65 -0.64 0.00 0.00 175.07 171.78 3pyp n PRO 102 N 2.70 2.14 -3.82 -2.82 -0.02 -1.26 -4.82 135.00 127.10 3pyp n PRO 102 Ca 0.17 0.77 -0.25 0.00 -2.02 0.00 0.00 63.50 62.17 3pyp n PRO 102 Cb 0.24 -2.51 -0.17 0.00 -0.02 0.00 0.00 33.50 31.03 3pyp n PRO 102 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3pyp s THR 103 N 0.61 0.65 0.04 3.45 2.01 -0.74 -4.97 115.64 116.69 3pyp s THR 103 Ca 0.75 -0.08 -0.26 0.00 0.31 0.00 0.00 61.69 62.41 3pyp s THR 103 Cb -0.66 -0.77 -0.05 0.00 0.01 0.00 0.00 72.50 71.03 3pyp s THR 103 CO 0.41 0.28 0.80 -0.75 -0.69 0.00 0.00 174.62 174.68 3pyp s LYS 104 N 1.86 4.52 0.16 4.92 2.20 -1.26 -0.96 119.74 131.18 3pyp s LYS 104 Ca 0.05 1.13 0.01 0.00 -0.36 0.00 0.00 55.97 56.79 3pyp s LYS 104 Cb -0.13 -3.38 -0.04 0.00 -1.51 0.00 0.00 37.83 32.77 3pyp s LYS 104 CO -0.07 0.22 0.01 0.14 -0.36 0.00 0.00 175.35 175.29 3pyp s VAL 105 N 0.16 0.52 -0.17 4.02 -7.23 -0.01 -2.77 120.40 114.92 3pyp s VAL 105 Ca 0.41 -1.96 -0.06 0.00 -1.81 0.00 0.00 61.98 58.56 3pyp s VAL 105 Cb -0.21 -2.07 -0.04 0.00 0.56 0.00 0.00 36.38 34.63 3pyp s VAL 105 CO 0.24 -0.50 0.05 -0.75 -0.31 0.00 0.00 175.10 173.83 3pyp s LYS 106 N -3.95 3.82 -0.08 4.82 2.20 0.18 -1.22 119.74 125.50 3pyp s LYS 106 Ca 0.23 -0.36 0.02 0.00 -0.36 0.00 0.00 55.97 55.50 3pyp s LYS 106 Cb 0.06 -3.14 -0.02 0.00 -1.51 0.00 0.00 37.83 33.23 3pyp s LYS 106 CO 0.03 0.34 -0.12 0.08 -0.36 0.00 0.00 175.35 175.32 3pyp s VAL 107 N 0.16 3.19 -0.20 4.02 1.01 0.44 -1.39 120.40 127.63 3pyp s VAL 107 Ca 0.04 -0.65 0.01 0.00 0.00 0.00 0.00 61.98 61.37 3pyp s VAL 107 Cb -0.12 -2.29 0.04 0.00 0.00 0.00 0.00 36.38 34.01 3pyp s VAL 107 CO 0.01 0.57 -0.08 -2.28 0.00 0.00 0.00 175.10 173.31 3pyp s HIS 108 N -0.34 2.26 -0.16 5.22 2.46 0.17 -1.02 115.29 123.88 3pyp s HIS 108 Ca 0.04 -1.51 -0.07 0.00 0.47 0.00 0.00 55.06 53.99 3pyp s HIS 108 Cb -0.13 -1.56 -0.04 0.00 -0.13 0.00 0.00 32.58 30.72 3pyp s HIS 108 CO 0.02 -0.72 0.08 -1.64 -2.47 0.00 0.00 174.74 170.01 3pyp s MET 109 N 1.45 3.79 -0.13 2.88 -1.94 0.08 -0.42 119.30 125.01 3pyp s MET 109 Ca -0.01 -0.29 -0.08 0.00 -1.71 0.00 0.00 55.69 53.59 3pyp s MET 109 Cb -0.16 -3.19 0.05 0.00 2.01 0.00 0.00 34.83 33.53 3pyp s MET 109 CO -0.08 0.43 0.32 0.21 -0.01 0.00 0.00 175.02 175.89 3pyp s LYS 110 N -0.05 0.32 0.35 2.03 2.20 -0.42 -1.22 119.74 122.94 3pyp s LYS 110 Ca 0.07 0.58 -0.29 0.00 -0.36 0.00 0.00 55.97 55.98 3pyp s LYS 110 Cb -0.12 0.01 -0.11 0.00 -1.51 0.00 0.00 37.83 36.10 3pyp s LYS 110 CO 0.01 -0.12 1.50 0.21 -0.36 0.00 0.00 175.35 176.58 3pyp s LYS 111 N 0.94 4.14 0.79 4.03 2.20 -0.45 -0.56 119.74 130.82 3pyp s LYS 111 Ca -0.06 2.53 -0.11 0.00 -0.36 0.00 0.00 55.97 57.98 3pyp s LYS 111 Cb -0.07 -3.00 0.07 0.00 -1.51 0.00 0.00 37.83 33.32 3pyp s LYS 111 CO -0.07 -0.53 1.09 0.00 -0.36 0.00 0.00 175.35 175.49 3pyp s ALA 112 N -0.80 2.16 0.06 3.13 0.00 0.07 -4.81 121.76 121.57 3pyp s ALA 112 Ca 0.55 0.24 -0.23 0.00 0.00 0.00 0.00 51.96 52.52 3pyp s ALA 112 Cb -0.46 -3.27 -0.15 0.00 0.00 0.00 0.00 23.12 19.24 3pyp s ALA 112 CO 0.58 -1.86 1.61 1.25 0.00 0.00 0.00 175.76 177.34 3pyp h LEU 113 N -1.19 0.04 -9.77 0.00 5.85 -1.88 -3.45 115.31 104.91 3pyp h LEU 113 Ca -0.44 -0.14 -0.57 0.00 0.84 0.00 0.00 57.88 57.57 3pyp h LEU 113 Cb 1.24 -0.01 -0.09 0.00 0.37 0.00 0.00 40.66 42.17 3pyp h LEU 113 CO 0.51 0.17 -0.55 -0.94 -0.34 0.00 0.00 178.44 177.29 3pyp s SER 114 N -5.37 4.41 0.77 1.25 1.04 -1.26 -5.00 113.70 109.53 3pyp s SER 114 Ca -0.14 -0.97 0.00 0.00 0.48 0.00 0.00 55.95 55.33 3pyp s SER 114 Cb 0.05 -0.57 0.00 0.00 0.10 0.00 0.00 66.02 65.60 3pyp s SER 114 CO 0.67 -0.37 0.00 0.61 0.98 0.00 0.00 173.24 175.13 3pyp n GLY 115 N -1.11 1.82 2.33 7.32 0.00 -1.26 -4.37 105.19 109.92 3pyp n GLY 115 Ca -0.03 -0.57 -0.21 0.00 0.00 0.00 0.00 46.02 45.21 3pyp n GLY 115 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3pyp n ASP 116 N 0.40 -0.54 -4.27 1.61 2.03 -1.26 -5.01 116.55 109.51 3pyp n ASP 116 Ca 0.00 -2.73 -0.14 0.00 0.52 0.00 0.00 54.79 52.43 3pyp n ASP 116 Cb 0.00 -0.17 -0.10 0.00 -0.72 0.00 0.00 41.12 40.13 3pyp n ASP 116 CO 0.00 0.00 0.00 -0.94 -1.92 0.00 0.00 177.20 174.34 3pyp s SER 117 N -0.96 1.10 -0.05 1.67 1.04 -1.26 -4.06 113.70 111.18 3pyp s SER 117 Ca 0.34 -1.27 -0.02 0.00 0.48 0.00 0.00 55.95 55.47 3pyp s SER 117 Cb 0.15 0.16 0.03 0.00 0.10 0.00 0.00 66.02 66.46 3pyp s SER 117 CO -0.14 -0.66 0.11 -0.31 0.98 0.00 0.00 173.24 173.22 3pyp s TYR 118 N -3.74 -0.11 0.12 5.02 1.51 0.13 -0.75 117.35 119.52 3pyp s TYR 118 Ca 0.31 0.37 -0.15 0.00 -1.01 0.00 0.00 57.07 56.59 3pyp s TYR 118 Cb 0.07 -0.10 -0.07 0.00 -0.11 0.00 0.00 41.96 41.75 3pyp s TYR 118 CO 0.08 -0.13 0.52 -1.58 -1.11 0.00 0.00 175.55 173.33 3pyp s TRP 119 N 1.00 3.64 -0.22 2.71 0.52 0.27 -0.38 118.94 126.48 3pyp s TRP 119 Ca -0.08 1.06 0.01 0.00 0.02 0.00 0.00 56.10 57.11 3pyp s TRP 119 Cb -0.10 -2.36 0.05 0.00 -1.15 0.00 0.00 33.47 29.90 3pyp s TRP 119 CO -0.04 0.48 -0.11 0.08 0.02 0.00 0.00 176.95 177.38 3pyp s VAL 120 N -1.37 1.82 -0.01 4.03 1.01 0.22 -1.31 120.40 124.79 3pyp s VAL 120 Ca 0.35 -1.19 0.01 0.00 0.00 0.00 0.00 61.98 61.14 3pyp s VAL 120 Cb -0.16 -1.89 -0.04 0.00 0.00 0.00 0.00 36.38 34.29 3pyp s VAL 120 CO 0.18 0.13 0.02 -0.36 0.00 0.00 0.00 175.10 175.08 3pyp s PHE 121 N 1.30 3.14 -0.02 5.22 0.08 0.45 -0.80 117.98 127.35 3pyp s PHE 121 Ca -0.03 0.13 -0.01 0.00 0.12 0.00 0.00 56.93 57.14 3pyp s PHE 121 Cb -0.17 -1.70 0.01 0.00 -0.57 0.00 0.00 43.02 40.59 3pyp s PHE 121 CO -0.08 0.49 0.04 0.08 -0.10 0.00 0.00 175.22 175.65 3pyp s VAL 122 N -1.08 -0.02 0.05 -0.44 1.01 -0.27 -0.66 120.40 119.00 3pyp s VAL 122 Ca 0.19 0.06 -0.01 0.00 0.00 0.00 0.00 61.98 62.23 3pyp s VAL 122 Cb -0.12 -0.07 -0.04 0.00 0.00 0.00 0.00 36.38 36.15 3pyp s VAL 122 CO 0.10 0.03 -0.03 -1.59 0.00 0.00 0.00 175.10 173.60 3pyp s LYS 123 N 0.35 0.62 0.48 2.72 -2.85 -0.49 -0.40 119.74 120.18 3pyp s LYS 123 Ca -0.03 -1.21 -0.21 0.00 -1.00 0.00 0.00 55.97 53.52 3pyp s LYS 123 Cb -0.04 0.16 -0.08 0.00 -2.06 0.00 0.00 37.83 35.81 3pyp s LYS 123 CO -0.01 -0.10 1.09 1.03 0.10 0.00 0.00 175.35 177.46 3pyp s ARG 124 N -3.83 3.75 0.00 1.78 0.52 -1.26 -0.65 118.95 119.26 3pyp s ARG 124 Ca 0.07 1.55 0.00 0.00 -0.52 0.00 0.00 55.73 56.83 3pyp s ARG 124 Cb 0.07 -2.23 0.00 0.00 0.52 0.00 0.00 34.95 33.31 3pyp s ARG 124 CO -0.09 -0.51 0.27 1.33 0.02 0.00 0.00 175.30 176.32