#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 3.84 -0.00 3.17 2.20 -1.20 -5.02 119.74 122.74 1pun s LYS 2 Ca 0.00 0.61 -0.00 0.00 -0.36 0.00 0.00 55.97 56.22 1pun s LYS 2 Cb 0.00 -3.81 0.00 0.00 -1.51 0.00 0.00 37.83 32.51 1pun s LYS 2 CO 0.00 -0.99 0.01 -1.59 -0.36 0.00 0.00 175.35 172.42 1pun s LYS 3 N 3.58 0.01 -0.14 4.03 0.00 -1.26 -0.26 119.74 125.70 1pun s LYS 3 Ca 0.40 0.02 -0.05 0.00 0.00 0.00 0.00 55.97 56.33 1pun s LYS 3 Cb -0.12 -0.01 0.07 0.00 0.00 0.00 0.00 37.83 37.77 1pun s LYS 3 CO 0.20 -0.01 0.28 -0.48 0.00 0.00 0.00 175.35 175.34 1pun s LEU 4 N 0.06 -0.30 0.18 2.77 0.05 0.19 -4.96 118.68 116.68 1pun s LEU 4 Ca -0.00 0.65 0.04 0.00 0.05 0.00 0.00 54.13 54.87 1pun s LEU 4 Cb -0.01 0.80 -0.03 0.00 -2.05 0.00 0.00 46.19 44.90 1pun s LEU 4 CO -0.00 -0.23 0.25 -1.10 -0.55 0.00 0.00 176.35 174.72 1pun s GLN 5 N 2.36 3.24 -0.08 1.48 -0.21 -1.26 -2.36 119.66 122.83 1pun s GLN 5 Ca 0.00 -0.75 -0.08 0.00 0.02 0.00 0.00 55.36 54.55 1pun s GLN 5 Cb -0.12 -2.82 0.02 0.00 1.00 0.00 0.00 33.01 31.09 1pun s GLN 5 CO -0.09 0.48 0.22 0.42 -2.12 0.00 0.00 175.29 174.20 1pun s ILE 6 N -1.83 -0.00 -0.01 1.08 1.09 0.12 -3.86 121.20 117.79 1pun s ILE 6 Ca 0.33 0.00 0.05 0.00 -1.10 0.00 0.00 60.65 59.94 1pun s ILE 6 Cb -0.10 -0.32 -0.01 0.00 -1.06 0.00 0.00 42.46 40.97 1pun s ILE 6 CO 0.27 0.00 -0.17 0.00 -0.10 0.00 0.00 174.94 174.94 1pun s ALA 7 N 0.12 1.40 0.04 9.38 0.00 -1.25 -0.17 121.76 131.30 1pun s ALA 7 Ca -0.00 -0.75 -0.06 0.00 0.00 0.00 0.00 51.96 51.15 1pun s ALA 7 Cb -0.02 -0.34 -0.01 0.00 0.00 0.00 0.00 23.12 22.75 1pun s ALA 7 CO 0.00 0.34 0.11 0.14 0.00 0.00 0.00 175.76 176.36 1pun s VAL 8 N -0.44 0.13 -0.07 0.00 -7.23 0.48 -3.69 120.40 109.58 1pun s VAL 8 Ca 0.06 -1.11 -0.16 0.00 -1.81 0.00 0.00 61.98 58.97 1pun s VAL 8 Cb -0.07 -0.97 0.03 0.00 0.56 0.00 0.00 36.38 35.93 1pun s VAL 8 CO -0.00 -0.61 0.38 -0.83 -0.31 0.00 0.00 175.10 173.72 1pun s GLY 9 N -2.23 -0.25 -0.25 2.32 0.00 -0.74 0.15 107.32 106.32 1pun s GLY 9 Ca -0.03 0.72 -0.10 0.00 0.00 0.00 0.00 44.72 45.31 1pun s GLY 9 CO -0.05 0.52 0.14 -0.26 0.00 0.00 0.00 173.10 173.45 1pun s ILE 10 N -0.71 5.06 -0.42 0.90 -5.25 -1.21 -3.17 121.20 116.40 1pun s ILE 10 Ca -0.08 0.08 -0.27 0.00 -0.99 0.00 0.00 60.65 59.39 1pun s ILE 10 Cb -0.04 -3.38 0.02 0.00 2.95 0.00 0.00 42.46 42.02 1pun s ILE 10 CO 0.03 0.31 1.01 -0.63 -1.79 0.00 0.00 174.94 173.88 1pun s ILE 11 N 1.41 4.42 0.52 8.37 1.09 -1.26 -2.66 121.20 133.09 1pun s ILE 11 Ca 0.07 1.14 -0.17 0.00 -1.10 0.00 0.00 60.65 60.59 1pun s ILE 11 Cb -0.15 -4.46 -0.08 0.00 -1.06 0.00 0.00 42.46 36.71 1pun s ILE 11 CO 0.07 -0.77 0.99 -0.13 -0.10 0.00 0.00 174.94 175.00 1pun s ARG 12 N 3.90 3.88 0.13 2.79 1.81 -1.23 -2.67 118.95 127.56 1pun s ARG 12 Ca 0.42 1.01 0.01 0.00 -1.72 0.00 0.00 55.73 55.45 1pun s ARG 12 Cb -0.10 -2.12 -0.01 0.00 -0.45 0.00 0.00 34.95 32.27 1pun s ARG 12 CO 0.25 -0.33 0.05 -1.71 -0.68 0.00 0.00 175.30 172.88 1pun n ASN 13 N -1.55 0.96 0.08 0.23 4.05 -1.08 -3.07 115.26 114.89 1pun n ASN 13 Ca 0.07 -1.70 -0.12 0.00 0.45 0.00 0.00 54.58 53.28 1pun n ASN 13 Cb 0.54 0.34 -0.06 0.00 1.23 0.00 0.00 39.78 41.83 1pun n ASN 13 CO 0.00 0.00 0.00 -0.08 -3.05 0.00 0.00 177.26 174.13 1pun h GLU 14 N 0.00 -0.49 0.00 1.20 4.57 -1.88 -1.42 114.58 116.57 1pun h GLU 14 Ca -0.10 0.03 0.00 0.00 -1.18 0.00 0.00 59.36 58.11 1pun h GLU 14 Cb 0.39 0.11 0.00 0.00 -0.16 0.00 0.00 28.75 29.09 1pun h GLU 14 CO 0.16 -0.32 0.00 -1.71 -1.18 0.00 0.00 179.01 175.95 1pun n ASN 15 N -5.41 0.00 0.00 1.04 5.15 -1.26 -4.83 115.26 109.94 1pun n ASN 15 Ca -0.06 0.21 0.00 0.00 -0.60 0.00 0.00 54.58 54.14 1pun n ASN 15 Cb 0.33 -0.37 0.00 0.00 -0.53 0.00 0.00 39.78 39.21 1pun n ASN 15 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1pun n ASN 16 N -1.37 -2.25 -4.63 1.20 2.85 -0.53 -5.05 115.26 105.48 1pun n ASN 16 Ca 0.06 0.00 -0.35 0.00 -0.11 0.00 0.00 54.58 54.19 1pun n ASN 16 Cb 0.16 -0.38 -0.10 0.00 1.24 0.00 0.00 39.78 40.70 1pun n ASN 16 CO 0.00 0.00 0.00 -1.83 -2.11 0.00 0.00 177.26 173.32 1pun s GLU 17 N -0.91 3.37 -0.32 1.20 -1.05 -1.26 -4.63 118.70 115.11 1pun s GLU 17 Ca 0.00 -0.41 -0.11 0.00 -0.15 0.00 0.00 54.97 54.30 1pun s GLU 17 Cb 0.00 -2.92 -0.02 0.00 -0.44 0.00 0.00 34.13 30.75 1pun s GLU 17 CO 0.00 0.50 0.19 -1.50 0.95 0.00 0.00 175.26 175.40 1pun s ILE 18 N -0.32 4.97 -0.61 1.83 -1.16 0.49 -2.62 121.20 123.78 1pun s ILE 18 Ca 0.07 -0.24 -0.26 0.00 -0.51 0.00 0.00 60.65 59.71 1pun s ILE 18 Cb -0.12 -3.51 -0.07 0.00 0.61 0.00 0.00 42.46 39.37 1pun s ILE 18 CO 0.02 0.07 2.24 0.12 -2.81 0.00 0.00 174.94 174.58 1pun s PHE 19 N 1.68 1.29 0.11 3.50 2.19 -1.09 -2.99 117.98 122.67 1pun s PHE 19 Ca 0.06 1.38 0.05 0.00 0.33 0.00 0.00 56.93 58.75 1pun s PHE 19 Cb -0.17 -3.72 -0.04 0.00 -1.31 0.00 0.00 43.02 37.78 1pun s PHE 19 CO 0.09 -2.22 0.01 0.96 1.83 0.00 0.00 175.22 175.88 1pun s ILE 20 N 11.77 3.97 0.12 3.12 -4.36 -1.21 -4.57 121.20 130.04 1pun s ILE 20 Ca 0.87 -1.09 -0.31 0.00 -0.26 0.00 0.00 60.65 59.86 1pun s ILE 20 Cb -0.14 -2.92 -0.08 0.00 1.25 0.00 0.00 42.46 40.57 1pun s ILE 20 CO 0.19 0.06 1.32 0.42 0.24 0.00 0.00 174.94 177.17 1pun s THR 21 N -1.42 3.46 -0.13 8.37 -4.23 -1.13 -3.47 115.64 117.09 1pun s THR 21 Ca 0.26 1.08 -0.06 0.00 -1.18 0.00 0.00 61.69 61.79 1pun s THR 21 Cb -0.11 -3.69 0.05 0.00 1.34 0.00 0.00 72.50 70.09 1pun s THR 21 CO 0.19 0.10 0.30 0.00 -0.54 0.00 0.00 174.62 174.67 1pun s ARG 22 N 0.81 0.26 -0.25 3.99 1.70 -1.26 -3.40 118.95 120.79 1pun s ARG 22 Ca 0.61 0.66 0.00 0.00 -0.47 0.00 0.00 55.73 56.53 1pun s ARG 22 Cb -0.35 -0.06 0.00 0.00 -0.57 0.00 0.00 34.95 33.97 1pun s ARG 22 CO 0.32 -0.18 0.00 0.54 -1.08 0.00 0.00 175.30 174.89 1pun n ARG 23 N 4.46 -2.57 0.00 3.89 1.74 -1.25 -4.20 116.66 118.73 1pun n ARG 23 Ca -0.21 0.14 0.00 0.00 -0.77 0.00 0.00 57.85 57.01 1pun n ARG 23 Cb 0.53 -4.60 0.00 0.00 -1.02 0.00 0.00 32.46 27.37 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 -2.19 0.00 -2.01 7.54 0.00 -1.26 -1.74 120.51 120.85 1pun n ALA 24 Ca -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.36 1pun n ALA 24 Cb 0.46 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.89 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 4.02 2.09 -0.92 0.00 0.00 -1.26 -4.23 120.51 120.21 1pun n ALA 25 Ca 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 53.44 52.91 1pun n ALA 25 Cb 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 19.45 19.06 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 -0.22 0.00 0.00 0.00 9.92 -0.71 -5.13 116.55 120.40 1pun n ASP 26 Ca -0.18 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.08 1pun n ASP 26 Cb 0.61 0.01 0.00 0.00 -0.64 0.00 0.00 41.12 41.10 1pun n ASP 26 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1pun n ALA 27 N -0.70 0.00 -0.68 2.24 0.00 -1.24 -5.02 120.51 115.11 1pun n ALA 27 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1pun n ALA 27 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 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 0.00 -0.09 -1.68 0.00 8.25 -1.26 -4.99 115.22 115.46 1pun n HIS 28 Ca 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 57.72 57.15 1pun n HIS 28 Cb 0.00 0.02 -0.03 0.00 1.12 0.00 0.00 29.99 31.10 1pun n HIS 28 CO 0.00 0.00 0.00 -1.33 0.64 0.00 0.00 176.34 175.65 1pun n MET 29 N -0.90 2.88 0.30 -0.41 2.81 -1.26 -4.62 117.12 115.92 1pun n MET 29 Ca 0.00 -2.78 0.19 0.00 -1.81 0.00 0.00 57.70 53.29 1pun n MET 29 Cb 0.00 -2.24 0.93 0.00 -0.71 0.00 0.00 33.22 31.20 1pun n MET 29 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1pun h ALA 30 N 3.26 1.08 -0.36 3.04 0.00 -1.88 -1.40 119.26 123.01 1pun h ALA 30 Ca 0.47 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.35 1pun h ALA 30 Cb 0.53 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.32 1pun h ALA 30 CO 1.06 0.03 0.00 0.09 0.00 0.00 0.00 179.25 180.44 1pun n ASN 31 N -3.24 2.58 -0.89 0.00 4.13 -1.20 -3.87 115.26 112.77 1pun n ASN 31 Ca -0.02 -2.17 0.02 0.00 1.68 0.00 0.00 54.58 54.09 1pun n ASN 31 Cb 0.18 -0.38 0.21 0.00 -1.54 0.00 0.00 39.78 38.25 1pun n ASN 31 CO 0.00 0.00 0.00 1.17 0.28 0.00 0.00 177.26 178.71 1pun n LYS 32 N 0.53 2.00 -0.90 3.52 4.81 -0.44 -2.15 118.16 125.53 1pun n LYS 32 Ca 0.14 -3.04 -0.36 0.00 -0.87 0.00 0.00 58.31 54.17 1pun n LYS 32 Cb 0.48 -1.76 -0.05 0.00 0.02 0.00 0.00 35.03 33.71 1pun n LYS 32 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 1pun n LEU 33 N -1.02 3.59 0.00 3.14 0.00 0.30 -4.72 117.00 118.30 1pun n LEU 33 Ca 0.26 -2.58 -0.21 0.00 0.00 0.00 0.00 56.01 53.48 1pun n LEU 33 Cb 0.91 -0.99 -0.01 0.00 0.00 0.00 0.00 43.42 43.33 1pun n LEU 33 CO 0.13 -0.43 -0.02 1.21 0.00 0.00 0.00 177.39 178.28 1pun n GLU 34 N 6.43 0.92 -4.58 1.96 2.13 -1.22 -3.92 120.64 122.36 1pun n GLU 34 Ca 0.45 -2.69 -0.27 0.00 0.66 0.00 0.00 57.16 55.31 1pun n GLU 34 Cb 0.32 0.42 -0.11 0.00 0.27 0.00 0.00 31.44 32.35 1pun n GLU 34 CO 0.00 0.00 0.00 -0.59 -0.41 0.00 0.00 177.13 176.13 1pun s PHE 35 N -2.18 2.48 1.06 4.31 -0.12 -1.26 -2.82 117.98 119.46 1pun s PHE 35 Ca 0.17 -0.60 -0.20 0.00 -0.05 0.00 0.00 56.93 56.25 1pun s PHE 35 Cb -0.01 -1.63 0.01 0.00 -0.63 0.00 0.00 43.02 40.75 1pun s PHE 35 CO 0.11 0.50 -0.36 -0.35 -0.05 0.00 0.00 175.22 175.06 1pun n PRO 36 N -0.91 -0.94 0.00 1.99 -0.04 -1.19 -4.62 135.00 129.28 1pun n PRO 36 Ca -0.05 -0.26 0.00 0.00 -0.04 0.00 0.00 63.50 63.15 1pun n PRO 36 Cb 0.66 -1.51 0.00 0.00 -0.04 0.00 0.00 33.50 32.61 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 2.40 0.85 2.77 0.55 0.00 -1.25 -1.80 105.19 108.71 1pun n GLY 37 Ca 0.01 -0.82 -0.27 0.00 0.00 0.00 0.00 46.02 44.93 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 -1.78 0.75 0.00 -0.02 0.00 -1.24 -3.76 107.32 101.26 1pun s GLY 38 Ca 0.00 -0.68 0.00 0.00 0.00 0.00 0.00 44.72 44.04 1pun s GLY 38 CO 0.00 1.29 0.00 1.17 0.00 0.00 0.00 173.10 175.56 1pun n LYS 39 N 5.01 0.00 -0.02 2.90 4.81 -1.26 -4.99 118.16 124.61 1pun n LYS 39 Ca -0.09 0.02 -0.06 0.00 -0.87 0.00 0.00 58.31 57.31 1pun n LYS 39 Cb 0.47 -0.23 0.13 0.00 0.02 0.00 0.00 35.03 35.43 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 1.28 0.00 3.15 3.07 -1.83 -3.34 117.51 119.84 1pun h ILE 40 Ca 0.00 -1.40 0.00 0.00 1.55 0.00 0.00 64.86 65.01 1pun h ILE 40 Cb 0.01 1.39 0.00 0.00 -0.27 0.00 0.00 36.82 37.95 1pun h ILE 40 CO 0.00 0.45 0.00 -1.84 -1.05 0.00 0.00 178.15 175.71 1pun n GLU 41 N -4.08 0.00 0.00 0.16 0.28 -1.25 -4.42 120.64 111.33 1pun n GLU 41 Ca -0.01 0.28 0.00 0.00 -0.16 0.00 0.00 57.16 57.27 1pun n GLU 41 Cb 0.46 -0.84 0.00 0.00 1.43 0.00 0.00 31.44 32.48 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 -0.62 0.00 -0.55 3.44 2.81 -1.26 -2.48 117.12 118.46 1pun n MET 42 Ca 0.00 0.00 -0.02 0.00 -1.81 0.00 0.00 57.70 55.87 1pun n MET 42 Cb 0.00 0.00 -0.02 0.00 -0.71 0.00 0.00 33.22 32.49 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 0.48 0.00 3.03 0.00 -1.26 -5.10 105.19 102.33 1pun n GLY 43 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 0.00 1.11 -3.59 1.61 4.71 -1.03 -5.08 120.64 118.36 1pun n GLU 44 Ca -0.08 0.00 -0.23 0.00 -0.01 0.00 0.00 57.16 56.84 1pun n GLU 44 Cb 0.43 0.00 -0.01 0.00 -1.01 0.00 0.00 31.44 30.85 1pun n GLU 44 CO 0.00 0.00 0.00 0.99 0.09 0.00 0.00 177.13 178.21 1pun s THR 45 N 0.40 5.16 0.57 2.62 2.01 -1.26 -4.74 115.64 120.40 1pun s THR 45 Ca 0.00 -0.65 0.37 0.00 0.31 0.00 0.00 61.69 61.72 1pun s THR 45 Cb 0.00 -3.86 0.55 0.00 0.01 0.00 0.00 72.50 69.20 1pun s THR 45 CO 0.00 -0.48 1.59 1.55 -0.69 0.00 0.00 174.62 176.60 1pun h PRO 46 N 0.91 0.00 0.00 4.92 0.13 -1.98 0.59 132.00 136.57 1pun h PRO 46 Ca -0.51 0.00 -0.36 0.00 -0.87 0.00 0.00 66.00 64.27 1pun h PRO 46 Cb 1.22 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.30 1pun h PRO 46 CO 0.61 0.00 -2.21 0.39 -0.23 0.00 0.00 178.00 176.56 1pun n GLU 47 N -3.76 0.48 0.00 0.86 -0.58 -1.26 -4.49 120.64 111.89 1pun n GLU 47 Ca 0.29 0.18 0.08 0.00 -0.42 0.00 0.00 57.16 57.29 1pun n GLU 47 Cb 1.52 -1.31 0.42 0.00 -0.57 0.00 0.00 31.44 31.49 1pun n GLU 47 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 1pun n GLN 48 N -3.78 0.30 -0.04 3.49 1.13 -0.70 -1.85 117.38 115.94 1pun n GLN 48 Ca -0.42 0.10 -0.17 0.00 -1.94 0.00 0.00 57.00 54.57 1pun n GLN 48 Cb 0.83 -1.50 -0.13 0.00 0.11 0.00 0.00 30.24 29.54 1pun n GLN 48 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1pun h ALA 49 N 2.81 0.03 0.09 -1.58 0.00 -0.07 -3.33 119.26 117.21 1pun h ALA 49 Ca 0.00 -0.70 -0.26 0.00 0.00 0.00 0.00 54.91 53.95 1pun h ALA 49 Cb 0.11 0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.07 1pun h ALA 49 CO 0.00 0.27 -1.15 -0.24 0.00 0.00 0.00 179.25 178.13 1pun h VAL 50 N -0.78 1.47 -0.98 0.00 3.04 -1.74 -3.25 116.25 114.01 1pun h VAL 50 Ca -0.11 -2.89 0.24 0.00 -1.01 0.00 0.00 66.70 62.93 1pun h VAL 50 Cb 1.27 2.79 -0.08 0.00 -2.01 0.00 0.00 31.29 33.27 1pun h VAL 50 CO 0.02 0.85 0.64 0.58 -1.01 0.00 0.00 177.57 178.64 1pun h VAL 51 N 0.11 0.60 0.01 1.51 2.07 -1.52 1.74 116.25 120.77 1pun h VAL 51 Ca -0.12 -0.13 -0.20 0.00 0.82 0.00 0.00 66.70 67.07 1pun h VAL 51 Cb 1.85 0.18 -0.02 0.00 -1.52 0.00 0.00 31.29 31.78 1pun h VAL 51 CO 0.19 0.07 -0.93 -0.09 0.02 0.00 0.00 177.57 176.83 1pun h ARG 52 N 0.39 0.05 0.14 1.57 9.65 -1.66 -3.23 114.38 121.29 1pun h ARG 52 Ca 0.53 -0.07 -0.29 0.00 -1.10 0.00 0.00 59.98 59.05 1pun h ARG 52 Cb 1.35 0.02 0.02 0.00 -1.39 0.00 0.00 29.97 29.98 1pun h ARG 52 CO -0.22 0.94 -1.26 0.93 2.80 0.00 0.00 179.97 183.16 1pun h GLU 53 N 0.02 0.45 -0.64 0.20 3.07 -0.39 -2.73 114.58 114.56 1pun h GLU 53 Ca -0.02 -0.67 0.13 0.00 -0.50 0.00 0.00 59.36 58.30 1pun h GLU 53 Cb 1.62 0.23 -0.11 0.00 -0.84 0.00 0.00 28.75 29.65 1pun h GLU 53 CO 0.13 1.30 -0.07 1.25 -1.40 0.00 0.00 179.01 180.22 1pun h LEU 54 N 0.16 -0.42 -0.33 1.33 5.85 0.24 1.46 115.31 123.59 1pun h LEU 54 Ca -0.17 0.17 -0.12 0.00 0.84 0.00 0.00 57.88 58.60 1pun h LEU 54 Cb 1.95 0.33 -0.02 0.00 0.37 0.00 0.00 40.66 43.30 1pun h LEU 54 CO 0.22 -0.17 -0.58 -0.61 -0.34 0.00 0.00 178.44 176.96 1pun h GLN 55 N 0.06 0.00 0.00 1.25 4.15 -1.64 -1.69 115.11 117.24 1pun h GLN 55 Ca 0.32 0.00 -0.11 0.00 0.77 0.00 0.00 58.65 59.63 1pun h GLN 55 Cb 0.52 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.20 1pun h GLN 55 CO -0.60 0.58 -0.54 1.49 -1.93 0.00 0.00 178.83 177.84 1pun h GLU 56 N 0.00 0.00 -0.31 1.69 4.81 0.11 0.96 114.58 121.84 1pun h GLU 56 Ca -0.01 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.22 1pun h GLU 56 Cb 1.31 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.69 1pun h GLU 56 CO 0.08 0.54 0.00 0.39 -0.73 0.00 0.00 179.01 179.28 1pun n GLU 57 N -3.54 2.24 0.00 1.92 4.71 0.45 0.81 120.64 127.23 1pun n GLU 57 Ca -0.00 -1.93 0.00 0.00 -0.01 0.00 0.00 57.16 55.22 1pun n GLU 57 Cb 0.62 -1.32 0.00 0.00 -1.01 0.00 0.00 31.44 29.73 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 0.79 0.00 0.00 2.62 0.31 -0.64 -3.99 118.33 117.42 1pun n VAL 58 Ca 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.46 1pun n VAL 58 Cb 0.44 -0.44 0.00 0.00 -0.91 0.00 0.00 33.84 32.92 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 2.15 0.47 2.46 2.92 0.00 0.33 0.73 105.19 114.25 1pun n GLY 59 Ca 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.83 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 0.00 0.00 -3.68 -0.61 -5.35 -1.26 -4.86 119.36 103.60 1pun n ILE 60 Ca 0.00 -0.56 -0.37 0.00 -0.27 0.00 0.00 62.75 61.55 1pun n ILE 60 Cb 0.00 -1.55 -0.09 0.00 -1.74 0.00 0.00 39.64 36.26 1pun n ILE 60 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 1pun s THR 61 N -2.75 3.92 0.12 7.28 -4.23 -1.26 -4.94 115.64 113.77 1pun s THR 61 Ca 0.48 -3.06 0.06 0.00 -1.18 0.00 0.00 61.69 58.00 1pun s THR 61 Cb -0.02 -3.53 -0.04 0.00 1.34 0.00 0.00 72.50 70.25 1pun s THR 61 CO 0.35 -0.92 -0.04 -2.16 -0.54 0.00 0.00 174.62 171.32 1pun s PRO 62 N -0.23 2.36 -1.22 3.99 0.04 -1.26 -3.03 135.00 135.65 1pun s PRO 62 Ca 0.18 -0.97 -0.21 0.00 0.04 0.00 0.00 61.00 60.04 1pun s PRO 62 Cb -0.18 -2.41 -0.01 0.00 0.04 0.00 0.00 34.50 31.94 1pun s PRO 62 CO -0.05 0.51 1.83 -0.65 0.04 0.00 0.00 177.00 178.68 1pun s GLN 63 N -2.43 3.20 -0.07 4.56 -0.21 0.11 -4.85 119.66 119.98 1pun s GLN 63 Ca 0.25 -1.49 0.03 0.00 0.02 0.00 0.00 55.36 54.17 1pun s GLN 63 Cb -0.11 -5.37 0.00 0.00 1.00 0.00 0.00 33.01 28.54 1pun s GLN 63 CO 0.17 -3.12 -0.17 -1.58 -2.12 0.00 0.00 175.29 168.47 1pun s HIS 64 N 7.73 1.83 -1.09 0.91 2.46 -1.23 0.12 115.29 126.02 1pun s HIS 64 Ca 0.61 -0.66 0.00 0.00 0.47 0.00 0.00 55.06 55.48 1pun s HIS 64 Cb 0.01 -1.26 0.00 0.00 -0.13 0.00 0.00 32.58 31.20 1pun s HIS 64 CO 0.09 -0.28 0.00 0.34 -2.47 0.00 0.00 174.74 172.42 1pun n PHE 65 N 3.53 0.00 -0.69 3.88 -0.00 -1.26 -4.94 117.46 117.99 1pun n PHE 65 Ca -0.20 0.00 0.08 0.00 -0.00 0.00 0.00 57.45 57.33 1pun n PHE 65 Cb 0.52 0.00 -0.04 0.00 -0.00 0.00 0.00 39.48 39.96 1pun n PHE 65 CO 0.00 0.00 0.00 0.43 -0.00 0.00 0.00 176.76 177.19 1pun n SER 66 N 0.65 -3.76 -4.04 -2.13 7.64 -1.26 -3.19 113.62 107.53 1pun n SER 66 Ca 0.00 0.68 -0.29 0.00 1.01 0.00 0.00 58.87 60.27 1pun n SER 66 Cb 0.00 -2.36 -0.17 0.00 -1.01 0.00 0.00 64.21 60.68 1pun n SER 66 CO 0.00 0.00 0.00 -1.48 -3.01 0.00 0.00 175.04 170.55 1pun s LEU 67 N -5.60 1.70 -0.09 -3.43 2.34 -1.26 0.19 118.68 112.54 1pun s LEU 67 Ca 0.00 -0.45 -0.27 0.00 0.06 0.00 0.00 54.13 53.46 1pun s LEU 67 Cb 0.00 -1.13 -0.23 0.00 -0.56 0.00 0.00 46.19 44.27 1pun s LEU 67 CO 0.00 -0.02 0.96 0.15 -1.06 0.00 0.00 176.35 176.38 1pun h PHE 68 N 7.70 -0.01 -1.94 3.48 3.04 -1.49 -3.42 116.94 124.31 1pun h PHE 68 Ca -0.34 -0.00 -0.01 0.00 3.98 0.00 0.00 57.97 61.60 1pun h PHE 68 Cb 1.16 0.00 -0.22 0.00 2.56 0.00 0.00 35.95 39.45 1pun h PHE 68 CO 0.47 0.76 0.16 -2.00 -2.02 0.00 0.00 178.31 175.68 1pun s GLU 69 N -3.05 0.76 -0.06 1.11 2.12 -1.24 -5.02 118.70 113.32 1pun s GLU 69 Ca -0.17 0.99 0.04 0.00 0.36 0.00 0.00 54.97 56.18 1pun s GLU 69 Cb -0.01 0.32 -0.00 0.00 0.26 0.00 0.00 34.13 34.70 1pun s GLU 69 CO 0.67 -0.10 -0.18 -1.59 -0.54 0.00 0.00 175.26 173.51 1pun s LYS 70 N 0.64 2.07 -0.31 4.30 0.00 -1.26 -1.57 119.74 123.61 1pun s LYS 70 Ca -0.02 -0.65 -0.09 0.00 0.00 0.00 0.00 55.97 55.20 1pun s LYS 70 Cb -0.05 -1.72 -0.00 0.00 0.00 0.00 0.00 37.83 36.06 1pun s LYS 70 CO -0.05 0.21 0.15 -1.17 0.00 0.00 0.00 175.35 174.49 1pun s LEU 71 N 0.18 4.13 -0.31 2.77 2.96 0.59 -4.90 118.68 124.10 1pun s LEU 71 Ca -0.08 -0.56 -0.01 0.00 -0.22 0.00 0.00 54.13 53.26 1pun s LEU 71 Cb -0.14 -2.00 0.06 0.00 0.50 0.00 0.00 46.19 44.62 1pun s LEU 71 CO 0.04 -0.20 0.01 -1.61 -1.32 0.00 0.00 176.35 173.26 1pun s GLU 72 N 1.60 2.31 -0.05 1.98 2.02 -1.26 0.82 118.70 126.12 1pun s GLU 72 Ca 0.04 -1.37 -0.02 0.00 0.02 0.00 0.00 54.97 53.64 1pun s GLU 72 Cb -0.17 -3.18 0.03 0.00 0.10 0.00 0.00 34.13 30.91 1pun s GLU 72 CO 0.06 -0.67 0.11 -0.47 0.02 0.00 0.00 175.26 174.31 1pun s TYR 73 N 1.20 -0.11 -0.19 1.61 5.04 -1.10 -5.06 117.35 118.74 1pun s TYR 73 Ca -0.04 0.36 0.01 0.00 -2.44 0.00 0.00 57.07 54.97 1pun s TYR 73 Cb -0.20 -0.09 0.03 0.00 0.35 0.00 0.00 41.96 42.05 1pun s TYR 73 CO -0.02 -0.13 -0.16 -1.83 -1.34 0.00 0.00 175.55 172.07 1pun s GLU 74 N 0.89 2.58 0.65 4.97 -1.05 -1.26 -2.43 118.70 123.04 1pun s GLU 74 Ca -0.07 -0.83 -0.10 0.00 -0.15 0.00 0.00 54.97 53.82 1pun s GLU 74 Cb -0.09 -2.48 0.00 0.00 -0.44 0.00 0.00 34.13 31.12 1pun s GLU 74 CO -0.04 -0.30 1.02 -0.06 0.95 0.00 0.00 175.26 176.83 1pun s PHE 75 N 1.33 3.38 -0.43 4.83 0.08 -0.71 -4.84 117.98 121.62 1pun s PHE 75 Ca 0.02 0.98 -0.06 0.00 0.12 0.00 0.00 56.93 57.99 1pun s PHE 75 Cb -0.14 -2.88 -0.13 0.00 -0.57 0.00 0.00 43.02 39.30 1pun s PHE 75 CO -0.11 -0.95 1.51 -0.35 -0.10 0.00 0.00 175.22 175.22 1pun n PRO 76 N -2.81 0.03 0.00 0.24 -0.04 -1.26 0.21 135.00 131.36 1pun n PRO 76 Ca 0.06 -0.14 0.00 0.00 -0.04 0.00 0.00 63.50 63.38 1pun n PRO 76 Cb 0.57 -1.29 0.00 0.00 -0.04 0.00 0.00 33.50 32.74 1pun n PRO 76 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1pun n ASP 77 N 6.36 0.00 -4.82 3.54 2.03 -1.26 -5.05 116.55 117.35 1pun n ASP 77 Ca 0.27 0.00 -0.33 0.00 0.52 0.00 0.00 54.79 55.25 1pun n ASP 77 Cb 0.38 0.00 -0.02 0.00 -0.72 0.00 0.00 41.12 40.75 1pun n ASP 77 CO 0.00 0.00 0.00 -0.60 -1.92 0.00 0.00 177.20 174.68 1pun s ARG 78 N -0.19 3.74 -0.21 -0.67 3.52 0.55 -3.21 118.95 122.48 1pun s ARG 78 Ca 0.00 1.15 -0.04 0.00 -0.13 0.00 0.00 55.73 56.71 1pun s ARG 78 Cb 0.00 -2.10 0.10 0.00 -1.56 0.00 0.00 34.95 31.39 1pun s ARG 78 CO 0.00 -0.46 0.25 -1.01 -0.81 0.00 0.00 175.30 173.27 1pun s HIS 79 N -2.37 -0.38 -0.01 5.12 3.76 0.65 -1.74 115.29 120.31 1pun s HIS 79 Ca 0.63 0.33 0.05 0.00 -0.15 0.00 0.00 55.06 55.92 1pun s HIS 79 Cb -0.13 -0.29 -0.01 0.00 1.11 0.00 0.00 32.58 33.25 1pun s HIS 79 CO 0.28 -0.63 -0.18 -1.50 -0.85 0.00 0.00 174.74 171.87 1pun s ILE 80 N 2.37 1.41 -0.11 0.60 2.07 -1.02 0.56 121.20 127.08 1pun s ILE 80 Ca 0.08 -0.76 -0.01 0.00 -1.41 0.00 0.00 60.65 58.55 1pun s ILE 80 Cb -0.16 -1.17 0.03 0.00 0.13 0.00 0.00 42.46 41.29 1pun s ILE 80 CO -0.13 0.40 -0.03 0.42 -1.91 0.00 0.00 174.94 173.69 1pun s THR 81 N -0.42 0.70 -0.31 4.00 -4.23 -1.00 -2.73 115.64 111.67 1pun s THR 81 Ca 0.07 -0.17 -0.07 0.00 -1.18 0.00 0.00 61.69 60.34 1pun s THR 81 Cb -0.07 -0.84 0.02 0.00 1.34 0.00 0.00 72.50 72.94 1pun s THR 81 CO -0.01 0.24 0.09 -0.22 -0.54 0.00 0.00 174.62 174.19 1pun s LEU 82 N 1.83 3.97 -0.20 4.79 2.96 0.24 0.13 118.68 132.41 1pun s LEU 82 Ca 0.04 -0.81 -0.03 0.00 -0.22 0.00 0.00 54.13 53.11 1pun s LEU 82 Cb -0.13 -1.88 -0.01 0.00 0.50 0.00 0.00 46.19 44.67 1pun s LEU 82 CO -0.07 -0.23 -0.06 0.26 -1.32 0.00 0.00 176.35 174.94 1pun s TRP 83 N 1.48 2.94 -0.16 5.38 0.52 0.77 0.22 118.94 130.09 1pun s TRP 83 Ca 0.02 -0.84 -0.04 0.00 0.02 0.00 0.00 56.10 55.26 1pun s TRP 83 Cb -0.18 -2.05 -0.03 0.00 -1.15 0.00 0.00 33.47 30.06 1pun s TRP 83 CO 0.03 -0.45 -0.02 -0.06 0.02 0.00 0.00 176.95 176.47 1pun s PHE 84 N 1.20 3.07 -0.27 -1.98 0.40 -0.61 0.18 117.98 119.98 1pun s PHE 84 Ca 0.02 -0.22 -0.08 0.00 -0.60 0.00 0.00 56.93 56.05 1pun s PHE 84 Cb -0.14 -1.98 -0.03 0.00 0.51 0.00 0.00 43.02 41.37 1pun s PHE 84 CO -0.01 0.00 0.11 -1.58 0.70 0.00 0.00 175.22 174.44 1pun s TRP 85 N 0.36 3.13 -0.77 0.36 0.52 0.40 -1.38 118.94 121.56 1pun s TRP 85 Ca -0.03 -0.37 -0.25 0.00 0.02 0.00 0.00 56.10 55.48 1pun s TRP 85 Cb -0.14 -2.29 0.04 0.00 -1.15 0.00 0.00 33.47 29.94 1pun s TRP 85 CO 0.02 -0.35 1.24 -1.17 0.02 0.00 0.00 176.95 176.72 1pun s LEU 86 N 1.64 3.51 0.44 2.99 1.98 0.50 -3.30 118.68 126.45 1pun s LEU 86 Ca 0.06 -0.76 -0.23 0.00 -2.89 0.00 0.00 54.13 50.31 1pun s LEU 86 Cb -0.16 -2.53 -0.08 0.00 0.66 0.00 0.00 46.19 44.09 1pun s LEU 86 CO 0.05 -1.69 1.12 -0.69 -1.89 0.00 0.00 176.35 173.26 1pun s VAL 87 N 5.20 3.34 -0.08 1.68 1.01 -1.09 -4.11 120.40 126.35 1pun s VAL 87 Ca 0.34 1.00 0.07 0.00 0.00 0.00 0.00 61.98 63.38 1pun s VAL 87 Cb -0.08 -3.50 -0.09 0.00 0.00 0.00 0.00 36.38 32.70 1pun s VAL 87 CO 0.10 -0.02 0.02 -1.84 0.00 0.00 0.00 175.10 173.36 1pun n GLU 88 N -0.40 2.70 -3.61 2.72 0.28 -0.87 -3.57 120.64 117.88 1pun n GLU 88 Ca 0.07 -0.00 -0.08 0.00 -0.16 0.00 0.00 57.16 56.98 1pun n GLU 88 Cb 0.49 -1.20 -0.02 0.00 1.43 0.00 0.00 31.44 32.14 1pun n GLU 88 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 177.13 177.47 1pun s ARG 89 N -2.18 1.28 -0.15 3.44 6.06 0.32 -3.99 118.95 123.73 1pun s ARG 89 Ca -0.04 -0.59 -0.08 0.00 -2.50 0.00 0.00 55.73 52.52 1pun s ARG 89 Cb 0.02 0.51 0.06 0.00 0.06 0.00 0.00 34.95 35.60 1pun s ARG 89 CO 0.31 -0.57 0.35 1.67 -2.50 0.00 0.00 175.30 174.56 1pun s TRP 90 N -3.55 -0.52 0.40 5.12 -2.14 -1.20 0.10 118.94 117.15 1pun s TRP 90 Ca 0.07 1.13 -0.23 0.00 2.66 0.00 0.00 56.10 59.74 1pun s TRP 90 Cb -0.02 0.19 -0.11 0.00 -3.10 0.00 0.00 33.47 30.43 1pun s TRP 90 CO -0.04 -0.32 0.95 -2.00 -2.66 0.00 0.00 176.95 172.88 1pun s GLU 91 N 1.49 4.33 7.28 3.25 -6.30 -1.17 -4.79 118.70 122.79 1pun s GLU 91 Ca -0.08 1.19 0.00 0.00 -2.50 0.00 0.00 54.97 53.58 1pun s GLU 91 Cb -0.09 -2.37 0.00 0.00 0.00 0.00 0.00 34.13 31.67 1pun s GLU 91 CO -0.11 0.05 0.00 0.41 0.02 0.00 0.00 175.26 175.63 1pun n GLY 92 N -0.26 3.59 2.99 -1.50 0.00 -1.26 -4.55 105.19 104.20 1pun n GLY 92 Ca 0.06 0.23 -0.16 0.00 0.00 0.00 0.00 46.02 46.14 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 0.53 0.01 1.61 2.02 -1.26 -5.13 118.70 116.47 1pun s GLU 93 Ca 0.00 -0.29 -0.30 0.00 0.02 0.00 0.00 54.97 54.40 1pun s GLU 93 Cb 0.00 -0.49 -0.04 0.00 0.10 0.00 0.00 34.13 33.70 1pun s GLU 93 CO 0.00 0.13 1.12 -2.14 0.02 0.00 0.00 175.26 174.39 1pun s PRO 94 N -0.30 4.46 0.15 0.39 0.02 -1.26 -4.59 135.00 133.86 1pun s PRO 94 Ca 0.01 1.62 0.00 0.00 0.02 0.00 0.00 61.00 62.66 1pun s PRO 94 Cb -0.03 -3.43 0.00 0.00 0.02 0.00 0.00 34.50 31.06 1pun s PRO 94 CO -0.00 -0.23 0.00 -2.67 -0.33 0.00 0.00 177.00 173.77 1pun n TRP 95 N 4.21 -1.23 0.00 6.54 4.27 0.82 -5.02 117.44 127.04 1pun n TRP 95 Ca 0.08 0.22 0.00 0.00 -3.89 0.00 0.00 57.50 53.91 1pun n TRP 95 Cb 0.48 0.48 0.00 0.00 -1.36 0.00 0.00 31.31 30.91 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 1.76 0.55 0.00 -1.67 0.00 0.22 -3.75 105.19 102.30 1pun n GLY 96 Ca 0.00 0.48 0.00 0.00 0.00 0.00 0.00 46.02 46.50 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 -0.03 1.61 4.81 0.24 -4.69 118.16 120.10 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 -0.12 0.00 0.02 0.00 0.00 35.03 34.93 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 0.10 0.00 1.64 4.11 -1.71 -3.44 114.58 115.28 1pun h GLU 98 Ca 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 59.36 59.31 1pun h GLU 98 Cb 0.00 0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.29 1pun h GLU 98 CO 0.00 0.91 0.00 0.41 0.07 0.00 0.00 179.01 180.40 1pun n GLY 99 N 1.16 -0.80 3.72 1.06 0.00 -1.26 -4.97 105.19 104.09 1pun n GLY 99 Ca -0.10 0.03 -0.42 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.36 4.50 0.38 1.61 1.11 -1.26 -4.98 119.66 120.66 1pun s GLN 100 Ca 0.00 1.68 -0.23 0.00 0.01 0.00 0.00 55.36 56.82 1pun s GLN 100 Cb 0.00 -3.36 -0.14 0.00 -1.01 0.00 0.00 33.01 28.50 1pun s GLN 100 CO 0.00 -0.13 0.42 -2.30 0.01 0.00 0.00 175.29 173.29 1pun n PRO 101 N 3.54 0.35 -4.41 2.91 -0.02 -1.26 -4.38 135.00 131.73 1pun n PRO 101 Ca 0.07 0.13 -0.22 0.00 -2.02 0.00 0.00 63.50 61.45 1pun n PRO 101 Cb 0.47 -1.30 -0.08 0.00 -0.02 0.00 0.00 33.50 32.57 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 -0.95 2.41 0.23 -1.23 0.00 -1.26 -4.05 107.32 102.47 1pun s GLY 102 Ca 0.62 -1.59 0.11 0.00 0.00 0.00 0.00 44.72 43.86 1pun s GLY 102 CO 0.59 -1.67 -0.22 -1.83 0.00 0.00 0.00 173.10 169.98 1pun s GLU 103 N -3.65 1.57 -0.40 2.90 1.03 -1.23 -4.86 118.70 114.06 1pun s GLU 103 Ca 0.31 -1.63 -0.28 0.00 0.03 0.00 0.00 54.97 53.40 1pun s GLU 103 Cb 0.03 -1.76 -0.03 0.00 -0.80 0.00 0.00 34.13 31.57 1pun s GLU 103 CO 0.19 0.35 1.91 -1.58 -1.33 0.00 0.00 175.26 174.81 1pun s TRP 104 N -2.11 1.64 0.32 4.83 0.51 -1.26 -3.28 118.94 119.59 1pun s TRP 104 Ca 0.25 0.75 0.10 0.00 -2.12 0.00 0.00 56.10 55.08 1pun s TRP 104 Cb -0.06 -4.05 -0.06 0.00 -0.81 0.00 0.00 33.47 28.49 1pun s TRP 104 CO 0.12 -2.86 -0.13 0.00 -0.51 0.00 0.00 176.95 173.57 1pun s MET 105 N 6.30 1.75 0.00 4.98 0.23 -1.16 -4.82 119.30 126.58 1pun s MET 105 Ca 0.80 -1.86 -0.30 0.00 -1.03 0.00 0.00 55.69 53.30 1pun s MET 105 Cb -0.20 -1.70 -0.04 0.00 -1.53 0.00 0.00 34.83 31.36 1pun s MET 105 CO 0.30 0.21 1.11 0.45 -2.03 0.00 0.00 175.02 175.06 1pun s SER 106 N -3.56 7.19 0.37 -1.18 0.15 -1.26 0.18 113.70 115.59 1pun s SER 106 Ca 0.31 1.81 0.24 0.00 0.70 0.00 0.00 55.95 59.01 1pun s SER 106 Cb -0.00 -2.57 0.47 0.00 -1.71 0.00 0.00 66.02 62.21 1pun s SER 106 CO 0.16 -0.42 1.65 0.25 1.20 0.00 0.00 173.24 176.08 1pun h LEU 107 N 7.18 0.00 -1.35 3.45 7.12 -1.87 -3.29 115.31 126.55 1pun h LEU 107 Ca -0.39 -0.00 0.00 0.00 0.13 0.00 0.00 57.88 57.62 1pun h LEU 107 Cb 1.20 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.33 1pun h LEU 107 CO 0.81 0.00 0.27 0.58 -0.13 0.00 0.00 178.44 179.97 1pun h VAL 108 N 0.00 0.00 -1.34 1.05 2.07 -1.92 -2.32 116.25 113.78 1pun h VAL 108 Ca 0.00 0.00 -0.42 0.00 0.82 0.00 0.00 66.70 67.10 1pun h VAL 108 Cb 0.92 0.45 -0.40 0.00 -1.52 0.00 0.00 31.29 30.74 1pun h VAL 108 CO 0.00 0.00 -1.13 0.61 0.02 0.00 0.00 177.57 177.07 1pun n GLY 109 N -1.26 2.62 3.74 2.17 0.00 -1.24 -5.11 105.19 106.11 1pun n GLY 109 Ca -0.01 -1.59 -0.36 0.00 0.00 0.00 0.00 46.02 44.05 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 -3.01 3.58 -0.24 0.99 0.20 -0.88 -5.01 118.68 114.31 1pun s LEU 110 Ca 0.33 2.52 0.01 0.00 0.69 0.00 0.00 54.13 57.68 1pun s LEU 110 Cb 0.42 -4.61 0.04 0.00 -0.43 0.00 0.00 46.19 41.61 1pun s LEU 110 CO -0.02 -1.90 -0.11 0.20 -0.29 0.00 0.00 176.35 174.23 1pun s ASN 111 N -1.52 4.14 0.28 3.68 0.02 -1.26 -4.93 114.94 115.34 1pun s ASN 111 Ca 0.80 -1.09 0.25 0.00 -1.02 0.00 0.00 52.86 51.80 1pun s ASN 111 Cb -0.34 -1.57 0.97 0.00 0.02 0.00 0.00 41.25 40.33 1pun s ASN 111 CO 0.38 -0.14 1.75 0.00 0.02 0.00 0.00 177.10 179.11 1pun h ALA 112 N 7.88 1.00 0.05 0.60 0.00 -1.93 -2.74 119.26 124.13 1pun h ALA 112 Ca -0.29 0.00 -0.27 0.00 0.00 0.00 0.00 54.91 54.35 1pun h ALA 112 Cb 1.08 0.00 0.02 0.00 0.00 0.00 0.00 17.79 18.89 1pun h ALA 112 CO 0.53 0.00 -1.11 0.22 0.00 0.00 0.00 179.25 178.90 1pun h ASP 113 N 0.00 0.80 1.77 0.00 3.58 -1.96 -3.23 116.42 117.38 1pun h ASP 113 Ca 0.00 -0.68 0.00 0.00 0.42 0.00 0.00 57.03 56.77 1pun h ASP 113 Cb 0.47 -0.25 0.00 0.00 1.72 0.00 0.00 39.33 41.27 1pun h ASP 113 CO 0.00 1.49 -0.10 0.44 -2.88 0.00 0.00 179.24 178.19 1pun h ASP 114 N 0.30 0.00 -2.45 2.28 5.19 -1.74 -3.44 116.42 116.56 1pun h ASP 114 Ca -0.14 -0.01 -0.47 0.00 -0.62 0.00 0.00 57.03 55.79 1pun h ASP 114 Cb 1.77 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 41.27 1pun h ASP 114 CO 0.21 0.00 -0.35 0.72 -3.12 0.00 0.00 179.24 176.71 1pun s PHE 115 N -3.20 3.47 0.32 4.55 -0.71 -1.05 0.11 117.98 121.48 1pun s PHE 115 Ca 0.07 0.13 -0.29 0.00 -1.04 0.00 0.00 56.93 55.80 1pun s PHE 115 Cb 0.07 -1.70 -0.12 0.00 -1.21 0.00 0.00 43.02 40.06 1pun s PHE 115 CO 0.67 0.33 1.50 -0.35 -1.34 0.00 0.00 175.22 176.03 1pun n PRO 116 N -1.45 2.55 0.13 1.99 -0.04 -0.92 -4.74 135.00 132.52 1pun n PRO 116 Ca -0.07 0.90 0.12 0.00 -0.04 0.00 0.00 63.50 64.41 1pun n PRO 116 Cb 0.56 -2.63 0.50 0.00 -0.04 0.00 0.00 33.50 31.90 1pun n PRO 116 CO 0.00 0.00 0.00 -0.35 -0.04 0.00 0.00 175.50 175.11 1pun n PRO 117 N 1.41 0.19 0.30 0.54 -0.04 -1.26 -2.72 135.00 133.41 1pun n PRO 117 Ca 0.06 0.44 0.20 0.00 -0.04 0.00 0.00 63.50 64.17 1pun n PRO 117 Cb 0.37 -1.88 1.02 0.00 -0.04 0.00 0.00 33.50 32.97 1pun n PRO 117 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1pun h ALA 118 N 2.24 1.00 -0.10 0.55 0.00 -1.98 -1.28 119.26 119.69 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 0.33 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.12 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 -2.96 2.09 0.09 0.00 5.03 -1.10 -4.69 115.26 113.71 1pun n ASN 119 Ca -0.02 -1.79 0.05 0.00 0.87 0.00 0.00 54.58 53.70 1pun n ASN 119 Cb 0.12 -0.07 0.49 0.00 -1.02 0.00 0.00 39.78 39.31 1pun n ASN 119 CO 0.00 0.00 0.00 1.05 -1.83 0.00 0.00 177.26 176.48 1pun h GLU 120 N 0.78 0.35 -0.74 3.52 4.11 -1.31 -3.13 114.58 118.16 1pun h GLU 120 Ca 0.00 -0.02 0.15 0.00 0.07 0.00 0.00 59.36 59.55 1pun h GLU 120 Cb 0.48 -0.08 -0.14 0.00 0.50 0.00 0.00 28.75 29.51 1pun h GLU 120 CO 0.00 0.24 -0.21 -1.35 0.07 0.00 0.00 179.01 177.76 1pun h PRO 121 N 0.36 -0.02 0.02 1.06 0.11 -1.84 1.81 132.00 133.51 1pun h PRO 121 Ca 0.10 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.21 1pun h PRO 121 Cb -0.03 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.08 1pun h PRO 121 CO -0.02 -0.01 -0.01 0.28 -0.21 0.00 0.00 178.00 178.03 1pun h VAL 122 N -0.02 1.13 0.00 3.15 2.07 -1.94 -3.33 116.25 117.32 1pun h VAL 122 Ca 0.35 -1.77 -0.00 0.00 0.82 0.00 0.00 66.70 66.09 1pun h VAL 122 Cb 0.55 2.10 -0.00 0.00 -1.52 0.00 0.00 31.29 32.43 1pun h VAL 122 CO -0.77 0.37 -0.01 0.40 0.02 0.00 0.00 177.57 177.58 1pun h ILE 123 N -0.97 0.85 -0.17 4.57 1.08 -1.46 -2.18 117.51 119.22 1pun h ILE 123 Ca -0.00 -0.02 0.04 0.00 -0.39 0.00 0.00 64.86 64.49 1pun h ILE 123 Cb 0.63 1.01 -0.05 0.00 -3.07 0.00 0.00 36.82 35.35 1pun h ILE 123 CO 0.00 0.01 -0.11 0.00 -0.69 0.00 0.00 178.15 177.36 1pun h ALA 124 N 1.99 0.03 -0.33 1.87 0.00 0.27 2.01 119.26 125.10 1pun h ALA 124 Ca -0.00 0.07 0.06 0.00 0.00 0.00 0.00 54.91 55.04 1pun h ALA 124 Cb 0.01 0.25 -0.06 0.00 0.00 0.00 0.00 17.79 18.00 1pun h ALA 124 CO 0.00 -0.54 -0.03 0.87 0.00 0.00 0.00 179.25 179.55 1pun h LYS 125 N -0.11 0.06 0.00 0.00 1.79 -1.50 0.19 116.57 117.01 1pun h LYS 125 Ca 0.10 -0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.56 1pun h LYS 125 Cb 0.26 -0.01 0.00 0.00 -1.58 0.00 0.00 32.23 30.90 1pun h LYS 125 CO -0.24 0.04 -0.03 1.25 -1.08 0.00 0.00 179.45 179.39 1pun h LEU 126 N 0.06 0.02 -1.00 2.94 5.85 -1.48 -3.33 115.31 118.38 1pun h LEU 126 Ca 0.16 -0.91 0.19 0.00 0.84 0.00 0.00 57.88 58.16 1pun h LEU 126 Cb 0.23 -0.01 -0.11 0.00 0.37 0.00 0.00 40.66 41.14 1pun h LEU 126 CO -0.29 0.93 0.60 0.50 -0.34 0.00 0.00 178.44 179.84 1pun h LYS 127 N -0.89 0.73 0.00 1.25 3.11 0.33 1.38 116.57 122.48 1pun h LYS 127 Ca -0.00 -0.04 0.00 0.00 -2.81 0.00 0.00 60.65 57.79 1pun h LYS 127 Cb 0.94 -0.16 0.00 0.00 -1.00 0.00 0.00 32.23 32.00 1pun h LYS 127 CO 0.01 0.48 0.00 -2.13 -2.81 0.00 0.00 179.45 175.00 1pun n ARG 128 N -4.78 0.03 -0.09 1.90 0.63 0.65 -5.01 116.66 109.99 1pun n ARG 128 Ca 0.23 0.33 0.00 0.00 -0.92 0.00 0.00 57.85 57.49 1pun n ARG 128 Cb 0.57 -1.50 0.00 0.00 0.45 0.00 0.00 32.46 31.98 1pun n ARG 128 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40