#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pun s LYS 2 N 0.00 3.26 0.05 2.12 1.02 -1.15 -5.07 119.74 119.97 1pun s LYS 2 Ca 0.00 -0.72 -0.01 0.00 0.02 0.00 0.00 55.97 55.26 1pun s LYS 2 Cb 0.00 -3.19 -0.04 0.00 -0.52 0.00 0.00 37.83 34.08 1pun s LYS 2 CO 0.00 -0.31 -0.03 0.15 -0.92 0.00 0.00 175.35 174.25 1pun s LYS 3 N 1.49 0.56 -0.13 1.68 1.02 -1.26 0.12 119.74 123.23 1pun s LYS 3 Ca 0.04 -1.11 -0.05 0.00 0.02 0.00 0.00 55.97 54.87 1pun s LYS 3 Cb -0.16 0.20 0.06 0.00 -0.52 0.00 0.00 37.83 37.41 1pun s LYS 3 CO -0.00 -0.10 0.27 -0.48 -0.92 0.00 0.00 175.35 174.11 1pun s LEU 4 N -2.67 -0.17 0.02 3.17 0.05 0.52 -4.87 118.68 114.72 1pun s LEU 4 Ca 0.03 0.60 -0.00 0.00 0.05 0.00 0.00 54.13 54.81 1pun s LEU 4 Cb 0.05 0.75 -0.04 0.00 -2.05 0.00 0.00 46.19 44.90 1pun s LEU 4 CO -0.08 -0.22 0.13 -1.10 -0.55 0.00 0.00 176.35 174.52 1pun s GLN 5 N 2.18 3.20 -0.12 1.48 -0.21 -1.26 -0.18 119.66 124.75 1pun s GLN 5 Ca -0.01 -0.46 -0.06 0.00 0.02 0.00 0.00 55.36 54.84 1pun s GLN 5 Cb -0.12 -2.94 0.05 0.00 1.00 0.00 0.00 33.01 31.01 1pun s GLN 5 CO -0.09 0.64 0.29 0.42 -2.12 0.00 0.00 175.29 174.43 1pun s ILE 6 N -1.31 -0.06 -0.11 1.08 1.01 0.14 -3.69 121.20 118.27 1pun s ILE 6 Ca 0.27 0.14 0.02 0.00 0.00 0.00 0.00 60.65 61.07 1pun s ILE 6 Cb -0.12 -0.45 0.01 0.00 0.01 0.00 0.00 42.46 41.91 1pun s ILE 6 CO 0.19 0.06 -0.16 0.00 0.00 0.00 0.00 174.94 175.03 1pun s ALA 7 N 1.36 1.75 -0.07 9.38 0.00 -1.23 -0.10 121.76 132.84 1pun s ALA 7 Ca -0.09 -0.77 -0.06 0.00 0.00 0.00 0.00 51.96 51.04 1pun s ALA 7 Cb -0.10 -0.86 0.02 0.00 0.00 0.00 0.00 23.12 22.18 1pun s ALA 7 CO -0.10 -0.10 0.18 0.14 0.00 0.00 0.00 175.76 175.88 1pun s VAL 8 N 1.02 -0.01 -0.12 0.00 -7.23 0.20 -3.57 120.40 110.68 1pun s VAL 8 Ca -0.06 0.03 -0.09 0.00 -1.81 0.00 0.00 61.98 60.05 1pun s VAL 8 Cb -0.15 -0.27 0.04 0.00 0.56 0.00 0.00 36.38 36.57 1pun s VAL 8 CO -0.02 0.01 0.32 -0.83 -0.31 0.00 0.00 175.10 174.26 1pun s GLY 9 N 0.30 -0.23 0.41 2.32 0.00 -1.16 -2.93 107.32 106.03 1pun s GLY 9 Ca -0.02 1.04 -0.25 0.00 0.00 0.00 0.00 44.72 45.49 1pun s GLY 9 CO -0.01 1.07 1.20 -0.26 0.00 0.00 0.00 173.10 175.11 1pun s ILE 10 N 0.69 3.00 -0.19 0.90 -0.00 -1.24 -4.43 121.20 119.93 1pun s ILE 10 Ca -0.04 0.84 -0.22 0.00 -0.00 0.00 0.00 60.65 61.22 1pun s ILE 10 Cb -0.06 -3.47 -0.02 0.00 -0.00 0.00 0.00 42.46 38.91 1pun s ILE 10 CO -0.05 0.08 0.71 -0.63 -0.00 0.00 0.00 174.94 175.05 1pun s ILE 11 N -1.38 4.96 0.57 8.37 1.09 -1.26 -2.84 121.20 130.71 1pun s ILE 11 Ca 0.58 1.35 -0.14 0.00 -1.10 0.00 0.00 60.65 61.34 1pun s ILE 11 Cb -0.32 -4.02 -0.06 0.00 -1.06 0.00 0.00 42.46 37.00 1pun s ILE 11 CO 0.41 0.07 1.01 -0.13 -0.10 0.00 0.00 174.94 176.20 1pun s ARG 12 N 2.06 3.71 0.46 2.79 1.81 -1.21 -2.37 118.95 126.19 1pun s ARG 12 Ca 0.32 0.90 0.04 0.00 -1.72 0.00 0.00 55.73 55.27 1pun s ARG 12 Cb -0.16 -2.10 -0.05 0.00 -0.45 0.00 0.00 34.95 32.20 1pun s ARG 12 CO 0.11 -0.47 0.01 1.21 -0.68 0.00 0.00 175.30 175.47 1pun s ASN 13 N -3.51 3.95 0.37 0.23 3.84 -1.14 -3.57 114.94 115.11 1pun s ASN 13 Ca 0.58 -1.51 0.20 0.00 0.21 0.00 0.00 52.86 52.33 1pun s ASN 13 Cb -0.11 0.06 1.24 0.00 -0.55 0.00 0.00 41.25 41.89 1pun s ASN 13 CO 0.42 -0.65 1.64 -0.08 -2.79 0.00 0.00 177.10 175.63 1pun h GLU 14 N 1.58 0.18 0.00 0.43 4.81 -1.88 -3.14 114.58 116.57 1pun h GLU 14 Ca -0.44 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 58.78 1pun h GLU 14 Cb 1.28 -0.04 0.00 0.00 0.63 0.00 0.00 28.75 30.62 1pun h GLU 14 CO 0.77 0.12 -0.56 -1.71 -0.73 0.00 0.00 179.01 176.90 1pun n ASN 15 N -5.00 1.28 0.00 1.04 4.05 -1.26 -5.02 115.26 110.35 1pun n ASN 15 Ca 0.34 0.32 0.00 0.00 0.45 0.00 0.00 54.58 55.70 1pun n ASN 15 Cb 1.16 -0.69 0.00 0.00 1.23 0.00 0.00 39.78 41.48 1pun n ASN 15 CO 0.00 0.00 0.00 -0.46 -3.05 0.00 0.00 177.26 173.75 1pun n ASN 16 N -3.84 0.00 -4.63 1.20 0.23 -1.19 -5.14 115.26 101.89 1pun n ASN 16 Ca -0.08 0.00 -0.37 0.00 -0.53 0.00 0.00 54.58 53.60 1pun n ASN 16 Cb 0.29 0.00 -0.10 0.00 -2.08 0.00 0.00 39.78 37.89 1pun n ASN 16 CO 0.00 0.00 0.00 -1.83 -0.93 0.00 0.00 177.26 174.50 1pun s GLU 17 N 0.00 4.02 -0.35 -3.83 1.03 -1.26 -4.62 118.70 113.68 1pun s GLU 17 Ca 0.00 -0.29 -0.13 0.00 0.03 0.00 0.00 54.97 54.57 1pun s GLU 17 Cb 0.00 -3.57 -0.01 0.00 -0.80 0.00 0.00 34.13 29.75 1pun s GLU 17 CO 0.00 -0.02 0.26 -1.50 -1.33 0.00 0.00 175.26 172.67 1pun s ILE 18 N 1.29 5.28 0.09 1.83 2.07 0.37 -2.87 121.20 129.25 1pun s ILE 18 Ca 0.07 -0.30 -0.31 0.00 -1.41 0.00 0.00 60.65 58.71 1pun s ILE 18 Cb -0.14 -3.76 -0.10 0.00 0.13 0.00 0.00 42.46 38.59 1pun s ILE 18 CO 0.06 -0.07 1.82 0.12 -1.91 0.00 0.00 174.94 174.97 1pun s PHE 19 N 1.72 2.00 -0.10 3.50 5.36 -1.00 -3.72 117.98 125.75 1pun s PHE 19 Ca 0.06 -0.05 0.01 0.00 -0.96 0.00 0.00 56.93 55.98 1pun s PHE 19 Cb -0.18 -4.15 0.02 0.00 -0.34 0.00 0.00 43.02 38.37 1pun s PHE 19 CO 0.10 -4.82 -0.09 0.96 -1.46 0.00 0.00 175.22 169.91 1pun s ILE 20 N 3.14 1.08 -0.32 3.12 -4.36 -1.24 -4.18 121.20 118.44 1pun s ILE 20 Ca 0.81 -0.36 -0.29 0.00 -0.26 0.00 0.00 60.65 60.55 1pun s ILE 20 Cb -0.44 -1.05 -0.01 0.00 1.25 0.00 0.00 42.46 42.21 1pun s ILE 20 CO 0.37 0.36 1.64 0.28 0.24 0.00 0.00 174.94 177.83 1pun s THR 21 N 1.34 3.66 -0.19 8.37 -1.32 -0.82 -4.42 115.64 122.25 1pun s THR 21 Ca -0.02 0.69 0.01 0.00 -1.21 0.00 0.00 61.69 61.17 1pun s THR 21 Cb -0.14 -3.81 0.03 0.00 -1.51 0.00 0.00 72.50 67.08 1pun s THR 21 CO -0.04 -0.46 -0.15 0.00 -2.21 0.00 0.00 174.62 171.75 1pun s ARG 22 N 5.16 2.53 -0.56 7.08 1.70 -1.26 -2.19 118.95 131.41 1pun s ARG 22 Ca 0.72 -0.84 0.00 0.00 -0.47 0.00 0.00 55.73 55.15 1pun s ARG 22 Cb -0.21 -2.47 0.00 0.00 -0.57 0.00 0.00 34.95 31.70 1pun s ARG 22 CO 0.32 -0.31 0.00 0.54 -1.08 0.00 0.00 175.30 174.77 1pun n ARG 23 N 4.64 -2.37 0.00 3.89 1.74 -1.10 -4.60 116.66 118.87 1pun n ARG 23 Ca -0.18 0.32 0.00 0.00 -0.77 0.00 0.00 57.85 57.22 1pun n ARG 23 Cb 0.48 -4.80 0.00 0.00 -1.02 0.00 0.00 32.46 27.12 1pun n ARG 23 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1pun n ALA 24 N -2.03 0.00 -0.10 7.54 0.00 -1.26 -3.45 120.51 121.21 1pun n ALA 24 Ca -0.07 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.27 1pun n ALA 24 Cb 0.50 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.80 1pun n ALA 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pun n ALA 25 N 0.37 1.52 -1.99 0.00 0.00 -1.25 -4.50 120.51 114.65 1pun n ALA 25 Ca 0.00 -1.27 -0.28 0.00 0.00 0.00 0.00 53.44 51.89 1pun n ALA 25 Cb 0.00 -0.16 0.03 0.00 0.00 0.00 0.00 19.45 19.32 1pun n ALA 25 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1pun n ASP 26 N -2.74 5.56 -1.38 0.00 8.00 -1.26 -5.06 116.55 119.66 1pun n ASP 26 Ca -0.32 -3.76 0.00 0.00 0.71 0.00 0.00 54.79 51.42 1pun n ASP 26 Cb 1.12 -0.53 0.00 0.00 -0.02 0.00 0.00 41.12 41.69 1pun n ASP 26 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1pun n ALA 27 N -0.69 -1.88 -0.56 2.24 0.00 -1.22 -5.07 120.51 113.33 1pun n ALA 27 Ca 0.47 0.40 0.00 0.00 0.00 0.00 0.00 53.44 54.31 1pun n ALA 27 Cb 0.80 -1.29 0.00 0.00 0.00 0.00 0.00 19.45 18.95 1pun n ALA 27 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1pun n HIS 28 N -1.03 -0.36 -3.51 0.00 8.25 -1.23 -4.87 115.22 112.47 1pun n HIS 28 Ca 0.00 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.21 1pun n HIS 28 Cb 0.03 0.07 -0.14 0.00 1.12 0.00 0.00 29.99 31.08 1pun n HIS 28 CO 0.00 0.00 0.00 -1.64 0.64 0.00 0.00 176.34 175.34 1pun s MET 29 N -0.44 0.21 0.61 -0.41 -1.94 -1.26 -5.00 119.30 111.06 1pun s MET 29 Ca 0.00 -0.30 0.32 0.00 -1.71 0.00 0.00 55.69 54.00 1pun s MET 29 Cb 0.00 -1.13 1.85 0.00 2.01 0.00 0.00 34.83 37.56 1pun s MET 29 CO 0.00 -0.94 2.19 0.00 -0.01 0.00 0.00 175.02 176.27 1pun h ALA 30 N 8.36 1.54 -0.76 3.03 0.00 -1.89 -0.23 119.26 129.32 1pun h ALA 30 Ca -0.17 -0.00 -0.35 0.00 0.00 0.00 0.00 54.91 54.39 1pun h ALA 30 Cb 1.06 0.01 -0.21 0.00 0.00 0.00 0.00 17.79 18.65 1pun h ALA 30 CO 0.38 -0.14 0.44 0.09 0.00 0.00 0.00 179.25 180.02 1pun n ASN 31 N -3.64 3.90 -0.88 0.00 3.02 -1.22 -4.23 115.26 112.20 1pun n ASN 31 Ca -0.01 -3.23 0.02 0.00 -0.03 0.00 0.00 54.58 51.33 1pun n ASN 31 Cb 0.19 -0.76 0.21 0.00 -0.61 0.00 0.00 39.78 38.82 1pun n ASN 31 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 1pun n LYS 32 N -0.59 2.02 -0.71 3.52 3.00 -0.11 -1.45 118.16 123.82 1pun n LYS 32 Ca 0.45 -3.03 -0.21 0.00 -0.00 0.00 0.00 58.31 55.52 1pun n LYS 32 Cb 1.39 -1.76 -0.02 0.00 0.00 0.00 0.00 35.03 34.64 1pun n LYS 32 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.40 177.29 1pun n LEU 33 N -1.01 4.77 -4.73 3.14 0.00 0.15 -4.29 117.00 115.03 1pun n LEU 33 Ca 0.26 -2.82 -0.32 0.00 0.00 0.00 0.00 56.01 53.13 1pun n LEU 33 Cb 0.91 -1.07 -0.07 0.00 0.00 0.00 0.00 43.42 43.18 1pun n LEU 33 CO 0.13 0.59 -0.24 -1.83 0.00 0.00 0.00 177.39 176.04 1pun s GLU 34 N 3.39 2.17 0.39 1.96 4.04 -0.93 -4.27 118.70 125.44 1pun s GLU 34 Ca 0.38 -2.39 0.08 0.00 0.04 0.00 0.00 54.97 53.09 1pun s GLU 34 Cb 0.10 -1.34 -0.08 0.00 0.02 0.00 0.00 34.13 32.83 1pun s GLU 34 CO -0.03 -0.41 -0.02 -0.59 -1.84 0.00 0.00 175.26 172.37 1pun s PHE 35 N -2.95 2.48 1.05 4.83 -0.71 -1.26 -1.95 117.98 119.48 1pun s PHE 35 Ca 0.07 -0.62 -0.20 0.00 -1.04 0.00 0.00 56.93 55.14 1pun s PHE 35 Cb 0.01 -1.66 -0.02 0.00 -1.21 0.00 0.00 43.02 40.15 1pun s PHE 35 CO 0.04 0.49 -0.47 -0.35 -1.34 0.00 0.00 175.22 173.59 1pun n PRO 36 N -0.91 -0.82 0.00 1.99 -0.04 -1.26 -4.76 135.00 129.20 1pun n PRO 36 Ca -0.05 -0.22 0.00 0.00 -0.04 0.00 0.00 63.50 63.19 1pun n PRO 36 Cb 0.66 -1.45 0.00 0.00 -0.04 0.00 0.00 33.50 32.67 1pun n PRO 36 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1pun n GLY 37 N 2.52 0.85 2.66 0.55 0.00 -1.25 -2.98 105.19 107.54 1pun n GLY 37 Ca 0.00 -0.82 -0.26 0.00 0.00 0.00 0.00 46.02 44.94 1pun n GLY 37 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1pun s GLY 38 N -1.77 0.47 0.00 -0.02 0.00 -1.23 -3.44 107.32 101.32 1pun s GLY 38 Ca 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 44.72 44.32 1pun s GLY 38 CO 0.00 1.58 0.00 1.17 0.00 0.00 0.00 173.10 175.85 1pun n LYS 39 N 5.20 0.00 0.08 2.90 4.81 -1.26 -5.01 118.16 124.88 1pun n LYS 39 Ca -0.07 0.00 0.05 0.00 -0.87 0.00 0.00 58.31 57.41 1pun n LYS 39 Cb 0.48 0.00 0.47 0.00 0.02 0.00 0.00 35.03 36.01 1pun n LYS 39 CO 0.00 0.00 0.00 -0.84 1.17 0.00 0.00 177.40 177.73 1pun h ILE 40 N 0.00 1.09 0.00 3.15 3.07 -1.82 -3.30 117.51 119.70 1pun h ILE 40 Ca 0.00 -0.22 0.00 0.00 1.55 0.00 0.00 64.86 66.19 1pun h ILE 40 Cb 0.00 0.72 0.00 0.00 -0.27 0.00 0.00 36.82 37.27 1pun h ILE 40 CO 0.00 0.10 0.00 -1.84 -1.05 0.00 0.00 178.15 175.36 1pun n GLU 41 N -4.46 0.00 0.00 0.16 0.28 -1.24 -4.13 120.64 111.24 1pun n GLU 41 Ca 0.01 0.19 0.00 0.00 -0.16 0.00 0.00 57.16 57.20 1pun n GLU 41 Cb 0.09 -0.74 0.00 0.00 1.43 0.00 0.00 31.44 32.22 1pun n GLU 41 CO 0.00 0.00 0.00 -1.33 -0.16 0.00 0.00 177.13 175.64 1pun n MET 42 N -0.43 0.00 -0.77 3.44 2.81 -1.24 -2.49 117.12 118.43 1pun n MET 42 Ca 0.00 0.00 -0.03 0.00 -1.81 0.00 0.00 57.70 55.86 1pun n MET 42 Cb 0.00 0.00 -0.03 0.00 -0.71 0.00 0.00 33.22 32.48 1pun n MET 42 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1pun n GLY 43 N 0.00 -0.06 0.68 3.03 0.00 -1.26 -5.14 105.19 102.44 1pun n GLY 43 Ca 0.00 -0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.98 1pun n GLY 43 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1pun n GLU 44 N -0.03 0.58 -3.31 1.61 4.71 -1.04 -5.07 120.64 118.10 1pun n GLU 44 Ca -0.12 -0.49 -0.20 0.00 -0.01 0.00 0.00 57.16 56.34 1pun n GLU 44 Cb 0.45 -0.10 0.00 0.00 -1.01 0.00 0.00 31.44 30.78 1pun n GLU 44 CO 0.00 0.00 0.00 0.95 0.09 0.00 0.00 177.13 178.17 1pun s THR 45 N -0.20 4.04 0.57 2.62 -4.23 -1.26 -4.74 115.64 112.45 1pun s THR 45 Ca 0.11 -0.83 0.35 0.00 -1.18 0.00 0.00 61.69 60.14 1pun s THR 45 Cb -0.01 -3.43 0.51 0.00 1.34 0.00 0.00 72.50 70.91 1pun s THR 45 CO 0.08 -0.21 1.65 1.55 -0.54 0.00 0.00 174.62 177.14 1pun h PRO 46 N 0.72 0.00 0.00 3.99 0.13 -1.99 0.55 132.00 135.40 1pun h PRO 46 Ca -0.46 0.00 -0.37 0.00 -0.87 0.00 0.00 66.00 64.30 1pun h PRO 46 Cb 1.26 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.33 1pun h PRO 46 CO 0.54 0.00 -2.21 0.39 -0.23 0.00 0.00 178.00 176.49 1pun n GLU 47 N -3.77 0.47 0.00 0.86 4.71 -1.26 -4.48 120.64 117.16 1pun n GLU 47 Ca 0.25 0.21 0.06 0.00 -0.01 0.00 0.00 57.16 57.67 1pun n GLU 47 Cb 1.34 -1.29 0.34 0.00 -1.01 0.00 0.00 31.44 30.82 1pun n GLU 47 CO 0.00 0.00 0.00 1.04 0.09 0.00 0.00 177.13 178.26 1pun n GLN 48 N -4.00 0.23 -0.04 3.49 6.02 -0.91 -1.21 117.38 120.95 1pun n GLN 48 Ca -0.43 0.13 -0.17 0.00 -0.01 0.00 0.00 57.00 56.52 1pun n GLN 48 Cb 0.80 -1.50 -0.13 0.00 1.02 0.00 0.00 30.24 30.43 1pun n GLN 48 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1pun h ALA 49 N 2.66 0.02 0.23 -1.58 0.00 -0.14 -3.23 119.26 117.21 1pun h ALA 49 Ca 0.00 -0.65 -0.30 0.00 0.00 0.00 0.00 54.91 53.96 1pun h ALA 49 Cb 0.10 0.13 0.03 0.00 0.00 0.00 0.00 17.79 18.05 1pun h ALA 49 CO 0.00 0.20 -1.32 -0.24 0.00 0.00 0.00 179.25 177.89 1pun h VAL 50 N -0.82 1.33 -0.97 0.00 3.04 -1.73 -3.23 116.25 113.86 1pun h VAL 50 Ca -0.08 -2.65 0.23 0.00 -1.01 0.00 0.00 66.70 63.18 1pun h VAL 50 Cb 1.21 3.08 -0.08 0.00 -2.01 0.00 0.00 31.29 33.49 1pun h VAL 50 CO 0.01 0.79 0.63 0.58 -1.01 0.00 0.00 177.57 178.57 1pun h VAL 51 N 0.01 0.62 0.00 1.51 2.07 -1.33 1.14 116.25 120.27 1pun h VAL 51 Ca -0.23 -0.15 -0.15 0.00 0.82 0.00 0.00 66.70 66.99 1pun h VAL 51 Cb 2.04 0.14 -0.02 0.00 -1.52 0.00 0.00 31.29 31.93 1pun h VAL 51 CO 0.24 0.08 -0.71 0.03 0.02 0.00 0.00 177.57 177.23 1pun h ARG 52 N 0.44 0.00 0.11 1.57 3.08 -1.64 -3.17 114.38 114.76 1pun h ARG 52 Ca 0.53 0.00 -0.27 0.00 0.07 0.00 0.00 59.98 60.31 1pun h ARG 52 Cb 1.29 0.00 0.01 0.00 0.08 0.00 0.00 29.97 31.35 1pun h ARG 52 CO -0.24 0.71 -1.19 0.93 -1.07 0.00 0.00 179.97 179.11 1pun h GLU 53 N 0.00 0.33 -0.67 0.04 4.39 -0.38 -3.09 114.58 115.19 1pun h GLU 53 Ca -0.01 -0.50 0.14 0.00 0.34 0.00 0.00 59.36 59.34 1pun h GLU 53 Cb 1.46 0.18 -0.12 0.00 -0.10 0.00 0.00 28.75 30.17 1pun h GLU 53 CO 0.09 1.21 -0.03 1.25 -1.16 0.00 0.00 179.01 180.38 1pun h LEU 54 N 0.12 -0.36 -0.62 1.33 5.85 0.11 1.99 115.31 123.72 1pun h LEU 54 Ca -0.13 0.18 -0.10 0.00 0.84 0.00 0.00 57.88 58.66 1pun h LEU 54 Cb 1.90 0.32 -0.01 0.00 0.37 0.00 0.00 40.66 43.24 1pun h LEU 54 CO 0.20 -0.16 -0.49 -0.61 -0.34 0.00 0.00 178.44 177.04 1pun h GLN 55 N 0.09 0.00 0.00 1.25 4.15 -1.65 -0.18 115.11 118.77 1pun h GLN 55 Ca 0.35 0.00 -0.17 0.00 0.77 0.00 0.00 58.65 59.61 1pun h GLN 55 Cb 0.58 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.25 1pun h GLN 55 CO -0.60 0.49 -0.79 1.49 -1.93 0.00 0.00 178.83 177.48 1pun h GLU 56 N 0.00 0.00 -0.25 1.69 4.81 0.27 0.33 114.58 121.43 1pun h GLU 56 Ca -0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1pun h GLU 56 Cb 1.11 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.49 1pun h GLU 56 CO 0.06 0.79 0.00 0.39 -0.73 0.00 0.00 179.01 179.53 1pun n GLU 57 N -3.50 2.01 0.00 1.92 4.71 0.62 0.16 120.64 126.55 1pun n GLU 57 Ca -0.00 -1.79 0.00 0.00 -0.01 0.00 0.00 57.16 55.36 1pun n GLU 57 Cb 0.79 -1.29 0.00 0.00 -1.01 0.00 0.00 31.44 29.93 1pun n GLU 57 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 1pun n VAL 58 N 0.71 0.00 -0.83 2.62 0.31 -0.09 -3.92 118.33 117.13 1pun n VAL 58 Ca 0.11 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.44 1pun n VAL 58 Cb 0.40 -0.40 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 1pun n VAL 58 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pun n GLY 59 N 2.05 0.23 0.00 2.92 0.00 0.11 0.61 105.19 111.11 1pun n GLY 59 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1pun n GLY 59 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1pun n ILE 60 N -2.16 0.00 -3.53 -0.61 -5.35 -1.26 -4.82 119.36 101.63 1pun n ILE 60 Ca 0.00 0.00 -0.41 0.00 -0.27 0.00 0.00 62.75 62.07 1pun n ILE 60 Cb 0.18 0.00 -0.06 0.00 -1.74 0.00 0.00 39.64 38.02 1pun n ILE 60 CO 0.00 0.00 0.00 0.28 -1.76 0.00 0.00 176.55 175.07 1pun s THR 61 N -0.92 4.64 -0.11 7.28 -1.32 -1.26 -4.89 115.64 119.05 1pun s THR 61 Ca 0.00 -2.79 -0.01 0.00 -1.21 0.00 0.00 61.69 57.68 1pun s THR 61 Cb 0.00 -3.92 -0.03 0.00 -1.51 0.00 0.00 72.50 67.04 1pun s THR 61 CO 0.00 -0.96 -0.08 -2.16 -2.21 0.00 0.00 174.62 169.21 1pun s PRO 62 N -0.04 3.21 -1.23 7.08 0.04 -1.26 -0.73 135.00 142.08 1pun s PRO 62 Ca 0.18 -0.58 -0.20 0.00 0.04 0.00 0.00 61.00 60.44 1pun s PRO 62 Cb -0.15 -2.70 -0.02 0.00 0.04 0.00 0.00 34.50 31.67 1pun s PRO 62 CO -0.06 0.41 1.86 1.04 0.04 0.00 0.00 177.00 180.28 1pun n GLN 63 N 3.00 2.37 -4.35 4.56 6.02 -0.27 -4.80 117.38 123.91 1pun n GLN 63 Ca -0.18 -2.81 -0.34 0.00 -0.01 0.00 0.00 57.00 53.66 1pun n GLN 63 Cb 0.53 -3.57 -0.14 0.00 1.02 0.00 0.00 30.24 28.07 1pun n GLN 63 CO 0.00 0.00 0.00 -1.58 -1.01 0.00 0.00 177.06 174.47 1pun s HIS 64 N 7.36 2.89 -1.02 1.08 2.46 -1.26 0.41 115.29 127.21 1pun s HIS 64 Ca 0.60 -0.80 0.00 0.00 0.47 0.00 0.00 55.06 55.33 1pun s HIS 64 Cb 0.03 -1.96 0.00 0.00 -0.13 0.00 0.00 32.58 30.52 1pun s HIS 64 CO 0.10 -0.37 0.00 0.34 -2.47 0.00 0.00 174.74 172.34 1pun n PHE 65 N 4.10 0.00 -2.40 3.88 7.35 -1.25 -4.93 117.46 124.22 1pun n PHE 65 Ca -0.18 0.00 -0.02 0.00 -0.76 0.00 0.00 57.45 56.49 1pun n PHE 65 Cb 0.52 0.00 -0.02 0.00 0.35 0.00 0.00 39.48 40.33 1pun n PHE 65 CO 0.00 0.00 0.00 0.43 -0.76 0.00 0.00 176.76 176.43 1pun n SER 66 N 0.61 -3.86 -4.68 -2.13 7.64 -1.26 -2.70 113.62 107.23 1pun n SER 66 Ca 0.00 1.08 -0.53 0.00 1.01 0.00 0.00 58.87 60.43 1pun n SER 66 Cb 0.00 -4.35 -0.06 0.00 -1.01 0.00 0.00 64.21 58.79 1pun n SER 66 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1pun n LEU 67 N 0.91 2.80 0.03 -3.43 -0.00 -1.26 0.13 117.00 116.19 1pun n LEU 67 Ca -0.16 0.98 -0.16 0.00 -0.00 0.00 0.00 56.01 56.68 1pun n LEU 67 Cb 0.24 -1.24 -0.06 0.00 -0.00 0.00 0.00 43.42 42.36 1pun n LEU 67 CO 0.33 -0.30 0.20 2.19 -0.00 0.00 0.00 177.39 179.82 1pun h PHE 68 N 8.44 0.87 -1.40 1.47 -0.00 0.42 -3.42 116.94 123.31 1pun h PHE 68 Ca -0.46 -0.43 0.11 0.00 -0.00 0.00 0.00 57.97 57.19 1pun h PHE 68 Cb 1.30 -0.11 -0.29 0.00 -0.00 0.00 0.00 35.95 36.85 1pun h PHE 68 CO 0.83 1.25 0.59 -2.00 -0.00 0.00 0.00 178.31 178.98 1pun s GLU 69 N -3.47 0.33 -0.07 6.09 2.12 -1.03 -4.97 118.70 117.70 1pun s GLU 69 Ca -0.08 0.42 0.04 0.00 0.36 0.00 0.00 54.97 55.71 1pun s GLU 69 Cb 0.08 0.15 0.00 0.00 0.26 0.00 0.00 34.13 34.62 1pun s GLU 69 CO 0.89 -0.04 -0.19 -1.59 -0.54 0.00 0.00 175.26 173.79 1pun s LYS 70 N 0.36 2.26 -0.33 4.30 -2.85 -1.26 0.33 119.74 122.55 1pun s LYS 70 Ca 0.02 -0.68 -0.14 0.00 -1.00 0.00 0.00 55.97 54.17 1pun s LYS 70 Cb -0.05 -1.83 -0.02 0.00 -2.06 0.00 0.00 37.83 33.88 1pun s LYS 70 CO -0.10 0.18 0.32 -1.17 0.10 0.00 0.00 175.35 174.67 1pun s LEU 71 N 0.28 4.41 -0.33 2.77 2.96 0.59 -4.92 118.68 124.45 1pun s LEU 71 Ca -0.12 -0.24 -0.03 0.00 -0.22 0.00 0.00 54.13 53.53 1pun s LEU 71 Cb -0.15 -2.28 0.06 0.00 0.50 0.00 0.00 46.19 44.33 1pun s LEU 71 CO 0.05 -0.28 0.06 -0.70 -1.32 0.00 0.00 176.35 174.16 1pun s GLU 72 N 1.92 2.36 -0.07 1.98 2.12 -1.26 -0.91 118.70 124.85 1pun s GLU 72 Ca 0.10 -1.38 -0.03 0.00 0.36 0.00 0.00 54.97 54.03 1pun s GLU 72 Cb -0.17 -3.32 0.04 0.00 0.26 0.00 0.00 34.13 30.94 1pun s GLU 72 CO 0.11 -0.73 0.14 -0.47 -0.54 0.00 0.00 175.26 173.77 1pun s TYR 73 N 1.25 -0.15 -0.32 5.30 5.04 -1.14 -5.09 117.35 122.25 1pun s TYR 73 Ca -0.01 0.48 -0.07 0.00 -2.44 0.00 0.00 57.07 55.03 1pun s TYR 73 Cb -0.20 -0.14 0.02 0.00 0.35 0.00 0.00 41.96 41.99 1pun s TYR 73 CO -0.01 -0.18 0.09 -1.83 -1.34 0.00 0.00 175.55 172.28 1pun s GLU 74 N 1.40 2.86 0.62 4.97 -1.05 -1.26 -1.56 118.70 124.67 1pun s GLU 74 Ca -0.07 -1.02 -0.09 0.00 -0.15 0.00 0.00 54.97 53.65 1pun s GLU 74 Cb -0.12 -3.41 -0.01 0.00 -0.44 0.00 0.00 34.13 30.15 1pun s GLU 74 CO -0.06 -0.55 0.98 -0.06 0.95 0.00 0.00 175.26 176.53 1pun s PHE 75 N 1.45 3.43 -0.08 4.83 0.40 -0.02 -4.80 117.98 123.18 1pun s PHE 75 Ca 0.01 0.98 -0.01 0.00 -0.60 0.00 0.00 56.93 57.31 1pun s PHE 75 Cb -0.18 -2.78 -0.03 0.00 0.51 0.00 0.00 43.02 40.54 1pun s PHE 75 CO 0.03 -0.82 0.77 -2.30 0.70 0.00 0.00 175.22 173.59 1pun n PRO 76 N -2.72 0.00 0.00 0.24 -0.01 -1.26 -1.22 135.00 130.03 1pun n PRO 76 Ca 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 63.50 63.54 1pun n PRO 76 Cb 0.56 -0.68 0.00 0.00 -0.01 0.00 0.00 33.50 33.37 1pun n PRO 76 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 175.50 175.24 1pun n ASP 77 N 3.14 0.00 -4.57 2.55 8.00 -1.26 -4.94 116.55 119.47 1pun n ASP 77 Ca 0.05 0.00 -0.42 0.00 0.71 0.00 0.00 54.79 55.13 1pun n ASP 77 Cb 0.31 0.00 -0.05 0.00 -0.02 0.00 0.00 41.12 41.36 1pun n ASP 77 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 1pun s ARG 78 N 0.00 3.66 0.15 -1.24 3.52 -0.36 -2.93 118.95 121.76 1pun s ARG 78 Ca 0.00 0.19 0.03 0.00 -0.13 0.00 0.00 55.73 55.83 1pun s ARG 78 Cb 0.00 -3.84 -0.04 0.00 -1.56 0.00 0.00 34.95 29.51 1pun s ARG 78 CO 0.00 -0.91 0.24 -1.01 -0.81 0.00 0.00 175.30 172.82 1pun s HIS 79 N 3.12 3.39 -0.02 5.12 3.76 0.32 -0.84 115.29 130.14 1pun s HIS 79 Ca 0.31 0.08 0.03 0.00 -0.15 0.00 0.00 55.06 55.32 1pun s HIS 79 Cb -0.13 -1.62 0.00 0.00 1.11 0.00 0.00 32.58 31.94 1pun s HIS 79 CO 0.18 0.52 -0.09 -1.50 -0.85 0.00 0.00 174.74 173.00 1pun s ILE 80 N -1.75 0.79 -0.11 0.60 2.07 -0.60 -0.36 121.20 121.84 1pun s ILE 80 Ca 0.34 -0.37 0.00 0.00 -1.41 0.00 0.00 60.65 59.21 1pun s ILE 80 Cb -0.11 -0.70 0.02 0.00 0.13 0.00 0.00 42.46 41.81 1pun s ILE 80 CO 0.27 0.24 -0.09 0.42 -1.91 0.00 0.00 174.94 173.87 1pun s THR 81 N 0.17 1.14 -0.23 4.00 -4.23 0.75 -2.87 115.64 114.36 1pun s THR 81 Ca -0.03 -0.37 0.02 0.00 -1.18 0.00 0.00 61.69 60.13 1pun s THR 81 Cb -0.08 -1.12 0.05 0.00 1.34 0.00 0.00 72.50 72.69 1pun s THR 81 CO 0.00 0.38 -0.13 -0.76 -0.54 0.00 0.00 174.62 173.58 1pun s LEU 82 N 1.51 2.99 -0.25 4.79 1.43 -0.08 0.29 118.68 129.35 1pun s LEU 82 Ca 0.02 -1.17 -0.08 0.00 -1.03 0.00 0.00 54.13 51.87 1pun s LEU 82 Cb -0.13 -1.48 -0.04 0.00 0.03 0.00 0.00 46.19 44.57 1pun s LEU 82 CO -0.07 -0.15 0.11 0.26 0.23 0.00 0.00 176.35 176.73 1pun s TRP 83 N 1.19 3.15 -0.07 0.29 0.52 0.86 0.22 118.94 125.09 1pun s TRP 83 Ca -0.05 -0.18 -0.02 0.00 0.02 0.00 0.00 56.10 55.87 1pun s TRP 83 Cb -0.18 -2.26 -0.03 0.00 -1.15 0.00 0.00 33.47 29.85 1pun s TRP 83 CO -0.07 -0.22 0.03 -0.06 0.02 0.00 0.00 176.95 176.65 1pun s PHE 84 N 1.46 3.23 -0.06 -1.98 0.40 0.15 0.58 117.98 121.76 1pun s PHE 84 Ca 0.06 0.23 0.06 0.00 -0.60 0.00 0.00 56.93 56.68 1pun s PHE 84 Cb -0.15 -1.79 -0.01 0.00 0.51 0.00 0.00 43.02 41.58 1pun s PHE 84 CO 0.05 0.52 -0.25 -1.58 0.70 0.00 0.00 175.22 174.66 1pun s TRP 85 N -0.95 2.41 -0.65 0.36 0.52 -1.15 0.10 118.94 119.57 1pun s TRP 85 Ca 0.15 -0.72 -0.21 0.00 0.02 0.00 0.00 56.10 55.33 1pun s TRP 85 Cb -0.11 -1.58 0.08 0.00 -1.15 0.00 0.00 33.47 30.71 1pun s TRP 85 CO 0.04 -0.22 0.89 -0.48 0.02 0.00 0.00 176.95 177.21 1pun s LEU 86 N -0.14 4.73 0.46 2.99 0.05 0.36 -3.73 118.68 123.39 1pun s LEU 86 Ca -0.04 -1.18 -0.23 0.00 0.05 0.00 0.00 54.13 52.74 1pun s LEU 86 Cb -0.14 -2.38 -0.07 0.00 -2.05 0.00 0.00 46.19 41.55 1pun s LEU 86 CO 0.04 -1.33 1.15 -0.69 -0.55 0.00 0.00 176.35 174.97 1pun s VAL 87 N 3.58 3.20 -0.05 1.48 1.01 -1.13 -3.92 120.40 124.56 1pun s VAL 87 Ca 0.19 0.89 0.02 0.00 0.00 0.00 0.00 61.98 63.08 1pun s VAL 87 Cb -0.19 -3.44 -0.03 0.00 0.00 0.00 0.00 36.38 32.73 1pun s VAL 87 CO 0.08 -0.02 0.07 -0.62 0.00 0.00 0.00 175.10 174.60 1pun n GLU 88 N -0.49 3.74 -3.56 2.72 1.02 0.16 -3.33 120.64 120.90 1pun n GLU 88 Ca 0.07 -0.01 -0.09 0.00 -0.02 0.00 0.00 57.16 57.12 1pun n GLU 88 Cb 0.48 -0.78 -0.02 0.00 -0.02 0.00 0.00 31.44 31.10 1pun n GLU 88 CO 0.00 0.00 0.00 0.50 1.18 0.00 0.00 177.13 178.81 1pun s ARG 89 N -1.58 1.15 -0.27 3.49 6.06 0.06 -4.41 118.95 123.44 1pun s ARG 89 Ca 0.00 -0.50 -0.09 0.00 -2.50 0.00 0.00 55.73 52.64 1pun s ARG 89 Cb 0.01 0.48 0.12 0.00 0.06 0.00 0.00 34.95 35.62 1pun s ARG 89 CO 0.08 -0.51 0.58 1.67 -2.50 0.00 0.00 175.30 174.62 1pun s TRP 90 N -3.45 -1.18 0.43 5.12 -2.14 -1.24 -1.11 118.94 115.37 1pun s TRP 90 Ca 0.06 2.09 -0.24 0.00 2.66 0.00 0.00 56.10 60.67 1pun s TRP 90 Cb -0.02 0.66 -0.08 0.00 -3.10 0.00 0.00 33.47 30.93 1pun s TRP 90 CO -0.07 -0.61 1.17 -2.00 -2.66 0.00 0.00 176.95 172.78 1pun s GLU 91 N 2.76 3.89 5.15 3.25 2.12 0.09 -4.73 118.70 131.24 1pun s GLU 91 Ca -0.05 1.80 0.00 0.00 0.36 0.00 0.00 54.97 57.08 1pun s GLU 91 Cb -0.12 -2.52 0.00 0.00 0.26 0.00 0.00 34.13 31.75 1pun s GLU 91 CO -0.17 -0.44 0.00 0.41 -0.54 0.00 0.00 175.26 174.51 1pun n GLY 92 N 0.52 3.28 3.18 -1.50 0.00 -1.26 -4.45 105.19 104.96 1pun n GLY 92 Ca 0.06 0.26 -0.24 0.00 0.00 0.00 0.00 46.02 46.10 1pun n GLY 92 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1pun s GLU 93 N 0.00 1.33 0.15 1.61 2.02 -1.26 -5.13 118.70 117.43 1pun s GLU 93 Ca 0.00 -0.72 -0.30 0.00 0.02 0.00 0.00 54.97 53.97 1pun s GLU 93 Cb 0.00 -1.34 -0.07 0.00 0.10 0.00 0.00 34.13 32.82 1pun s GLU 93 CO 0.00 0.36 1.05 -2.14 0.02 0.00 0.00 175.26 174.54 1pun s PRO 94 N -0.71 4.64 0.38 0.39 0.02 -1.26 -4.70 135.00 133.76 1pun s PRO 94 Ca 0.06 1.61 0.00 0.00 0.02 0.00 0.00 61.00 62.70 1pun s PRO 94 Cb -0.07 -3.31 0.00 0.00 0.02 0.00 0.00 34.50 31.13 1pun s PRO 94 CO 0.00 0.14 0.00 -2.67 -0.33 0.00 0.00 177.00 174.14 1pun n TRP 95 N 2.50 -3.57 0.00 6.54 4.27 0.20 -4.84 117.44 122.55 1pun n TRP 95 Ca 0.02 0.98 0.00 0.00 -3.89 0.00 0.00 57.50 54.62 1pun n TRP 95 Cb 0.47 2.11 0.00 0.00 -1.36 0.00 0.00 31.31 32.53 1pun n TRP 95 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 1pun n GLY 96 N 0.25 0.50 0.00 -1.67 0.00 0.65 -3.49 105.19 101.43 1pun n GLY 96 Ca 0.00 0.26 0.00 0.00 0.00 0.00 0.00 46.02 46.28 1pun n GLY 96 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1pun n LYS 97 N 0.00 0.00 -0.04 1.61 4.81 0.42 -4.70 118.16 120.26 1pun n LYS 97 Ca 0.00 0.00 -0.15 0.00 -0.87 0.00 0.00 58.31 57.29 1pun n LYS 97 Cb 0.00 0.00 -0.09 0.00 0.02 0.00 0.00 35.03 34.96 1pun n LYS 97 CO 0.00 0.00 0.00 1.05 1.17 0.00 0.00 177.40 179.62 1pun h GLU 98 N 0.00 0.37 0.00 1.64 -0.00 -1.71 -3.45 114.58 111.44 1pun h GLU 98 Ca 0.00 -0.27 0.00 0.00 -0.00 0.00 0.00 59.36 59.09 1pun h GLU 98 Cb 0.00 0.05 0.00 0.00 -0.00 0.00 0.00 28.75 28.80 1pun h GLU 98 CO 0.00 0.90 0.00 0.41 -0.00 0.00 0.00 179.01 180.32 1pun n GLY 99 N 0.58 -2.37 2.89 1.06 0.00 -1.26 -5.01 105.19 101.08 1pun n GLY 99 Ca -0.08 0.81 -0.16 0.00 0.00 0.00 0.00 46.02 46.59 1pun n GLY 99 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1pun s GLN 100 N 0.00 0.40 0.32 1.61 1.11 -1.26 -5.11 119.66 116.73 1pun s GLN 100 Ca 0.00 -0.07 -0.25 0.00 0.01 0.00 0.00 55.36 55.05 1pun s GLN 100 Cb 0.00 -0.46 -0.15 0.00 -1.01 0.00 0.00 33.01 31.40 1pun s GLN 100 CO 0.00 -0.01 0.54 -2.30 0.01 0.00 0.00 175.29 173.53 1pun n PRO 101 N 3.52 0.43 -4.40 2.91 -0.02 -1.26 -4.55 135.00 131.63 1pun n PRO 101 Ca -0.19 0.15 -0.22 0.00 -2.02 0.00 0.00 63.50 61.22 1pun n PRO 101 Cb 0.55 -1.32 -0.08 0.00 -0.02 0.00 0.00 33.50 32.63 1pun n PRO 101 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1pun s GLY 102 N -0.90 2.38 0.22 -1.23 0.00 -1.26 -3.94 107.32 102.58 1pun s GLY 102 Ca 0.62 -1.61 0.08 0.00 0.00 0.00 0.00 44.72 43.81 1pun s GLY 102 CO 0.59 -1.66 0.04 -0.54 0.00 0.00 0.00 173.10 171.52 1pun s GLU 103 N -3.67 2.49 -0.58 2.90 0.41 -1.26 -4.92 118.70 114.06 1pun s GLU 103 Ca 0.32 -1.19 -0.28 0.00 -0.41 0.00 0.00 54.97 53.41 1pun s GLU 103 Cb 0.03 -2.35 0.03 0.00 -1.78 0.00 0.00 34.13 30.06 1pun s GLU 103 CO 0.19 0.42 1.23 -1.58 -0.49 0.00 0.00 175.26 175.03 1pun s TRP 104 N -2.00 2.55 0.31 1.61 0.51 -1.26 -3.60 118.94 117.06 1pun s TRP 104 Ca 0.30 0.41 0.10 0.00 -2.12 0.00 0.00 56.10 54.79 1pun s TRP 104 Cb -0.08 -4.50 -0.06 0.00 -0.81 0.00 0.00 33.47 28.02 1pun s TRP 104 CO 0.20 -1.66 -0.13 0.00 -0.51 0.00 0.00 176.95 174.85 1pun s MET 105 N 5.06 1.70 -0.24 4.98 0.23 -1.24 -4.80 119.30 124.99 1pun s MET 105 Ca 0.44 -1.84 -0.29 0.00 -1.03 0.00 0.00 55.69 52.97 1pun s MET 105 Cb -0.08 -1.61 -0.02 0.00 -1.53 0.00 0.00 34.83 31.59 1pun s MET 105 CO 0.25 0.19 1.60 -1.54 -2.03 0.00 0.00 175.02 173.49 1pun s SER 106 N -3.54 6.37 0.55 -1.18 1.04 -1.26 0.14 113.70 115.83 1pun s SER 106 Ca 0.31 1.56 0.37 0.00 0.48 0.00 0.00 55.95 58.66 1pun s SER 106 Cb 0.00 -2.53 2.01 0.00 0.10 0.00 0.00 66.02 65.59 1pun s SER 106 CO 0.15 -1.27 2.13 0.25 0.98 0.00 0.00 173.24 175.48 1pun h LEU 107 N 11.74 0.00 -0.37 2.42 7.12 -1.82 -2.68 115.31 131.73 1pun h LEU 107 Ca -0.33 0.00 0.00 0.00 0.13 0.00 0.00 57.88 57.68 1pun h LEU 107 Cb 1.15 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.28 1pun h LEU 107 CO 1.01 0.00 0.18 0.52 -0.13 0.00 0.00 178.44 180.01 1pun n VAL 108 N -2.80 1.16 -2.47 1.05 0.31 -1.26 -1.43 118.33 112.88 1pun n VAL 108 Ca -0.02 0.59 -0.23 0.00 -0.01 0.00 0.00 64.34 64.66 1pun n VAL 108 Cb 0.06 -1.59 0.01 0.00 -0.91 0.00 0.00 33.84 31.41 1pun n VAL 108 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pun n GLY 109 N -1.32 5.24 3.75 2.92 0.00 -1.01 -5.08 105.19 109.68 1pun n GLY 109 Ca -0.00 -2.49 -0.38 0.00 0.00 0.00 0.00 46.02 43.15 1pun n GLY 109 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1pun s LEU 110 N -3.48 3.86 -0.32 0.99 2.96 -0.51 -5.01 118.68 117.17 1pun s LEU 110 Ca 0.44 2.70 0.03 0.00 -0.22 0.00 0.00 54.13 57.08 1pun s LEU 110 Cb 0.41 -4.28 0.09 0.00 0.50 0.00 0.00 46.19 42.91 1pun s LEU 110 CO -0.13 -1.50 0.04 0.21 -1.32 0.00 0.00 176.35 173.65 1pun s ASN 111 N -1.02 4.49 0.45 3.68 3.04 -1.26 -4.92 114.94 119.41 1pun s ASN 111 Ca 0.71 -1.90 0.29 0.00 0.04 0.00 0.00 52.86 52.00 1pun s ASN 111 Cb -0.39 -1.40 1.07 0.00 -1.54 0.00 0.00 41.25 38.99 1pun s ASN 111 CO 0.46 -0.36 1.85 0.00 -3.04 0.00 0.00 177.10 176.01 1pun h ALA 112 N 7.76 1.00 0.16 1.71 0.00 -1.91 -3.02 119.26 124.97 1pun h ALA 112 Ca -0.08 0.00 -0.25 0.00 0.00 0.00 0.00 54.91 54.57 1pun h ALA 112 Cb 1.02 0.00 0.03 0.00 0.00 0.00 0.00 17.79 18.84 1pun h ALA 112 CO 0.50 0.00 -1.08 0.38 0.00 0.00 0.00 179.25 179.04 1pun h ASP 113 N 0.00 0.68 0.03 0.00 3.04 -1.95 -3.26 116.42 114.95 1pun h ASP 113 Ca 0.00 -0.90 0.00 0.00 -3.24 0.00 0.00 57.03 52.89 1pun h ASP 113 Cb 0.59 -0.22 0.00 0.00 -1.04 0.00 0.00 39.33 38.66 1pun h ASP 113 CO 0.00 1.52 0.00 0.47 -2.04 0.00 0.00 179.24 179.19 1pun n ASP 114 N -3.95 0.00 -4.59 4.15 8.00 -1.18 -4.82 116.55 114.17 1pun n ASP 114 Ca -0.14 -0.92 -0.26 0.00 0.71 0.00 0.00 54.79 54.18 1pun n ASP 114 Cb 0.93 -0.01 -0.10 0.00 -0.02 0.00 0.00 41.12 41.92 1pun n ASP 114 CO 0.00 0.00 0.00 0.72 -0.39 0.00 0.00 177.20 177.53 1pun s PHE 115 N -2.03 2.47 0.20 1.24 -0.71 -1.15 0.30 117.98 118.30 1pun s PHE 115 Ca 0.45 -0.49 -0.33 0.00 -1.04 0.00 0.00 56.93 55.52 1pun s PHE 115 Cb 0.21 -1.47 -0.14 0.00 -1.21 0.00 0.00 43.02 40.42 1pun s PHE 115 CO 0.36 0.53 1.46 -0.35 -1.34 0.00 0.00 175.22 175.88 1pun n PRO 116 N -0.88 2.00 0.28 1.99 -0.04 -0.53 -4.80 135.00 133.03 1pun n PRO 116 Ca -0.05 0.72 0.17 0.00 -0.04 0.00 0.00 63.50 64.30 1pun n PRO 116 Cb 0.63 -2.41 0.74 0.00 -0.04 0.00 0.00 33.50 32.42 1pun n PRO 116 CO 0.00 0.00 0.00 -1.00 -0.04 0.00 0.00 175.50 174.46 1pun h PRO 117 N 4.90 0.00 0.00 0.54 0.13 -1.88 -2.74 132.00 132.95 1pun h PRO 117 Ca -0.45 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 1pun h PRO 117 Cb 1.27 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.40 1pun h PRO 117 CO 0.81 0.02 0.00 0.00 -0.23 0.00 0.00 178.00 178.60 1pun h ALA 118 N 1.98 1.00 -0.03 -0.56 0.00 -1.97 -0.83 119.26 118.84 1pun h ALA 118 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1pun h ALA 118 Cb 0.46 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1pun h ALA 118 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 179.25 179.34 1pun n ASN 119 N -2.95 1.91 0.13 0.00 4.13 -1.03 -4.64 115.26 112.80 1pun n ASN 119 Ca -0.02 -1.46 0.07 0.00 1.68 0.00 0.00 54.58 54.85 1pun n ASN 119 Cb 0.12 -0.01 0.55 0.00 -1.54 0.00 0.00 39.78 38.90 1pun n ASN 119 CO 0.00 0.00 0.00 -0.08 0.28 0.00 0.00 177.26 177.46 1pun h GLU 120 N 2.00 0.23 -0.77 3.52 4.81 -1.14 -3.19 114.58 120.04 1pun h GLU 120 Ca 0.00 -0.01 0.15 0.00 -0.13 0.00 0.00 59.36 59.37 1pun h GLU 120 Cb 0.44 -0.05 -0.14 0.00 0.63 0.00 0.00 28.75 29.63 1pun h GLU 120 CO 0.00 0.15 -0.23 -1.35 -0.73 0.00 0.00 179.01 176.85 1pun h PRO 121 N 0.24 -0.02 0.02 0.92 0.11 -1.82 1.74 132.00 133.18 1pun h PRO 121 Ca 0.09 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.20 1pun h PRO 121 Cb 0.06 0.01 0.00 0.00 0.11 0.00 0.00 31.00 31.18 1pun h PRO 121 CO -0.02 -0.02 -0.01 0.28 -0.21 0.00 0.00 178.00 178.02 1pun h VAL 122 N -0.03 1.23 -0.21 3.15 2.07 -1.94 -3.31 116.25 117.22 1pun h VAL 122 Ca 0.35 -1.80 0.06 0.00 0.82 0.00 0.00 66.70 66.13 1pun h VAL 122 Cb 0.57 2.28 -0.01 0.00 -1.52 0.00 0.00 31.29 32.61 1pun h VAL 122 CO -0.80 0.40 0.17 0.40 0.02 0.00 0.00 177.57 177.75 1pun h ILE 123 N -0.95 0.79 0.02 4.57 1.08 -1.49 -1.82 117.51 119.71 1pun h ILE 123 Ca -0.00 0.00 0.01 0.00 -0.39 0.00 0.00 64.86 64.48 1pun h ILE 123 Cb 0.68 0.88 -0.02 0.00 -3.07 0.00 0.00 36.82 35.29 1pun h ILE 123 CO 0.01 0.00 -0.09 0.00 -0.69 0.00 0.00 178.15 177.37 1pun h ALA 124 N 1.87 -0.12 -0.47 1.87 0.00 0.26 1.82 119.26 124.49 1pun h ALA 124 Ca 0.10 0.00 0.07 0.00 0.00 0.00 0.00 54.91 55.09 1pun h ALA 124 Cb 0.43 0.16 -0.06 0.00 0.00 0.00 0.00 17.79 18.32 1pun h ALA 124 CO -0.00 -0.59 0.12 0.87 0.00 0.00 0.00 179.25 179.64 1pun h LYS 125 N -0.17 0.26 0.00 0.00 1.79 -1.42 0.68 116.57 117.71 1pun h LYS 125 Ca 0.03 -0.02 -0.00 0.00 -2.18 0.00 0.00 60.65 58.48 1pun h LYS 125 Cb 0.21 -0.06 0.00 0.00 -1.58 0.00 0.00 32.23 30.80 1pun h LYS 125 CO -0.09 0.17 -0.01 1.25 -1.08 0.00 0.00 179.45 179.69 1pun h LEU 126 N 0.26 0.01 -1.42 2.94 7.12 -1.45 -3.32 115.31 119.45 1pun h LEU 126 Ca 0.23 -0.93 0.23 0.00 0.13 0.00 0.00 57.88 57.55 1pun h LEU 126 Cb 0.28 -0.00 -0.08 0.00 -0.53 0.00 0.00 40.66 40.33 1pun h LEU 126 CO -0.28 0.93 0.64 0.50 -0.13 0.00 0.00 178.44 180.10 1pun h LYS 127 N -0.92 0.41 0.00 1.25 3.64 0.29 1.77 116.57 123.01 1pun h LYS 127 Ca -0.00 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.35 1pun h LYS 127 Cb 0.94 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.66 1pun h LYS 127 CO 0.00 0.27 0.00 -2.13 -2.27 0.00 0.00 179.45 175.32 1pun n ARG 128 N -4.57 0.03 -0.05 1.90 0.63 0.22 -5.00 116.66 109.82 1pun n ARG 128 Ca 0.22 0.45 0.00 0.00 -0.92 0.00 0.00 57.85 57.60 1pun n ARG 128 Cb 0.78 -1.58 0.00 0.00 0.45 0.00 0.00 32.46 32.11 1pun n ARG 128 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40