#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 2.86 -0.02 2.12 2.20 -0.89 -4.98 119.74 121.03 1pun s LYS 2 Ca 0.00 -0.53 -0.00 0.00 -0.36 0.00 0.00 55.97 55.08 1pun s LYS 2 Cb 0.00 -2.65 0.02 0.00 -1.51 0.00 0.00 37.83 33.70 1pun s LYS 2 CO 0.00 0.64 0.04 -1.59 -0.36 0.00 0.00 175.35 174.07 1pun s LYS 3 N -0.72 -0.01 -0.13 4.03 -2.85 -1.26 0.17 119.74 118.97 1pun s LYS 3 Ca 0.11 0.16 -0.06 0.00 -1.00 0.00 0.00 55.97 55.18 1pun s LYS 3 Cb -0.11 -0.17 0.05 0.00 -2.06 0.00 0.00 37.83 35.54 1pun s LYS 3 CO 0.02 -0.12 0.29 -0.48 0.10 0.00 0.00 175.35 175.16 1pun s LEU 4 N 0.79 0.15 0.19 2.77 0.05 0.35 -4.93 118.68 118.05 1pun s LEU 4 Ca -0.07 0.63 0.04 0.00 0.05 0.00 0.00 54.13 54.79 1pun s LEU 4 Cb -0.09 0.89 -0.03 0.00 -2.05 0.00 0.00 46.19 44.90 1pun s LEU 4 CO -0.02 -0.19 0.26 -1.10 -0.55 0.00 0.00 176.35 174.75 1pun s GLN 5 N 1.52 3.23 -0.08 1.48 -0.21 -1.26 -2.22 119.66 122.11 1pun s GLN 5 Ca -0.08 -0.78 -0.08 0.00 0.02 0.00 0.00 55.36 54.45 1pun s GLN 5 Cb -0.10 -2.81 0.02 0.00 1.00 0.00 0.00 33.01 31.12 1pun s GLN 5 CO -0.10 0.47 0.23 0.42 -2.12 0.00 0.00 175.29 174.19 1pun s ILE 6 N -1.87 0.00 -0.10 1.08 1.09 0.43 -3.76 121.20 118.06 1pun s ILE 6 Ca 0.33 -0.04 0.01 0.00 -1.10 0.00 0.00 60.65 59.86 1pun s ILE 6 Cb -0.10 -0.33 0.02 0.00 -1.06 0.00 0.00 42.46 40.99 1pun s ILE 6 CO 0.27 -0.02 -0.13 0.00 -0.10 0.00 0.00 174.94 174.96 1pun s ALA 7 N 0.03 1.53 0.09 9.38 0.00 -1.21 -0.13 121.76 131.45 1pun s ALA 7 Ca -0.01 -0.64 0.02 0.00 0.00 0.00 0.00 51.96 51.33 1pun s ALA 7 Cb -0.02 -0.81 -0.04 0.00 0.00 0.00 0.00 23.12 22.25 1pun s ALA 7 CO 0.00 -0.13 -0.07 0.54 0.00 0.00 0.00 175.76 176.10 1pun s VAL 8 N 1.11 0.69 0.05 0.00 0.11 0.35 -3.78 120.40 118.93 1pun s VAL 8 Ca -0.05 -1.79 -0.15 0.00 -2.93 0.00 0.00 61.98 57.05 1pun s VAL 8 Cb -0.14 -1.51 0.03 0.00 -1.53 0.00 0.00 36.38 33.22 1pun s VAL 8 CO -0.03 -0.78 0.35 -0.83 -3.33 0.00 0.00 175.10 170.48 1pun s GLY 9 N -2.80 -0.18 -0.31 6.54 0.00 -1.17 -1.06 107.32 108.34 1pun s GLY 9 Ca 0.08 0.11 -0.18 0.00 0.00 0.00 0.00 44.72 44.74 1pun s GLY 9 CO -0.04 -0.12 0.49 -1.50 0.00 0.00 0.00 173.10 171.93 1pun s ILE 10 N -2.59 5.05 -0.47 0.90 2.07 -1.20 -4.21 121.20 120.74 1pun s ILE 10 Ca -0.05 0.54 -0.28 0.00 -1.41 0.00 0.00 60.65 59.45 1pun s ILE 10 Cb -0.01 -3.88 0.03 0.00 0.13 0.00 0.00 42.46 38.73 1pun s ILE 10 CO -0.03 -0.07 1.08 -0.63 -1.91 0.00 0.00 174.94 173.37 1pun s ILE 11 N 2.32 4.28 0.47 2.00 1.01 -1.26 -2.61 121.20 127.42 1pun s ILE 11 Ca 0.19 1.10 -0.17 0.00 0.00 0.00 0.00 60.65 61.77 1pun s ILE 11 Cb -0.16 -4.56 -0.09 0.00 0.01 0.00 0.00 42.46 37.67 1pun s ILE 11 CO 0.12 -0.96 0.94 -0.13 0.00 0.00 0.00 174.94 174.91 1pun s ARG 12 N 4.26 4.01 0.15 2.79 1.81 -1.23 -2.29 118.95 128.44 1pun s ARG 12 Ca 0.45 0.93 0.01 0.00 -1.72 0.00 0.00 55.73 55.40 1pun s ARG 12 Cb -0.08 -2.19 -0.00 0.00 -0.45 0.00 0.00 34.95 32.23 1pun s ARG 12 CO 0.30 -0.16 0.02 -1.71 -0.68 0.00 0.00 175.30 173.07 1pun n ASN 13 N -1.25 1.85 -0.23 0.23 5.15 -1.23 -3.10 115.26 116.67 1pun n ASN 13 Ca 0.06 -1.70 0.03 0.00 -0.60 0.00 0.00 54.58 52.37 1pun n ASN 13 Cb 0.54 0.21 0.13 0.00 -0.53 0.00 0.00 39.78 40.13 1pun n ASN 13 CO 0.00 0.00 0.00 -0.08 1.40 0.00 0.00 177.26 178.58 1pun h GLU 14 N 0.00 0.12 0.00 1.20 4.57 -1.87 -3.31 114.58 115.29 1pun h GLU 14 Ca -0.12 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.05 1pun h GLU 14 Cb 0.40 -0.03 0.00 0.00 -0.16 0.00 0.00 28.75 28.96 1pun h GLU 14 CO 0.20 0.08 -0.28 -1.71 -1.18 0.00 0.00 179.01 176.11 1pun n ASN 15 N -5.30 0.88 0.00 1.04 2.85 -1.26 -5.01 115.26 108.46 1pun n ASN 15 Ca 0.12 0.39 0.00 0.00 -0.11 0.00 0.00 54.58 54.98 1pun n ASN 15 Cb 0.42 -0.67 0.00 0.00 1.24 0.00 0.00 39.78 40.77 1pun n ASN 15 CO 0.00 0.00 0.00 -0.46 -2.11 0.00 0.00 177.26 174.69 1pun n ASN 16 N -3.40 0.00 -4.52 1.20 0.23 -1.25 -5.13 115.26 102.39 1pun n ASN 16 Ca -0.04 0.00 -0.38 0.00 -0.53 0.00 0.00 54.58 53.63 1pun n ASN 16 Cb 0.15 0.00 -0.11 0.00 -2.08 0.00 0.00 39.78 37.73 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 3.72 -0.25 -3.83 1.03 -1.26 -4.52 118.70 113.58 1pun s GLU 17 Ca 0.00 -0.47 -0.10 0.00 0.03 0.00 0.00 54.97 54.43 1pun s GLU 17 Cb 0.00 -3.57 -0.05 0.00 -0.80 0.00 0.00 34.13 29.72 1pun s GLU 17 CO 0.00 -0.25 0.15 0.96 -1.33 0.00 0.00 175.26 174.79 1pun s ILE 18 N 1.69 5.15 -0.36 1.83 -5.25 0.51 -3.54 121.20 121.23 1pun s ILE 18 Ca 0.06 0.11 -0.27 0.00 -0.99 0.00 0.00 60.65 59.56 1pun s ILE 18 Cb -0.16 -3.42 -0.06 0.00 2.95 0.00 0.00 42.46 41.77 1pun s ILE 18 CO 0.08 0.31 2.32 0.33 -1.79 0.00 0.00 174.94 176.20 1pun n PHE 19 N 4.64 1.69 -4.12 1.37 7.35 -0.97 -2.39 117.46 125.03 1pun n PHE 19 Ca -0.15 -0.00 -0.35 0.00 -0.76 0.00 0.00 57.45 56.19 1pun n PHE 19 Cb 0.52 -2.68 -0.09 0.00 0.35 0.00 0.00 39.48 37.58 1pun n PHE 19 CO 0.00 0.00 0.00 0.96 -0.76 0.00 0.00 176.76 176.96 1pun s ILE 20 N 10.27 4.81 -0.31 -2.13 -4.36 -1.16 -4.41 121.20 123.90 1pun s ILE 20 Ca 1.00 -0.05 -0.29 0.00 -0.26 0.00 0.00 60.65 61.05 1pun s ILE 20 Cb -0.26 -3.09 -0.01 0.00 1.25 0.00 0.00 42.46 40.34 1pun s ILE 20 CO 0.31 0.57 1.62 0.42 0.24 0.00 0.00 174.94 178.09 1pun s THR 21 N -0.55 3.69 0.01 8.37 -4.23 0.42 -3.79 115.64 119.56 1pun s THR 21 Ca 0.11 0.73 0.04 0.00 -1.18 0.00 0.00 61.69 61.39 1pun s THR 21 Cb -0.12 -3.83 -0.01 0.00 1.34 0.00 0.00 72.50 69.88 1pun s THR 21 CO 0.02 -0.46 -0.14 -0.60 -0.54 0.00 0.00 174.62 172.91 1pun s ARG 22 N 5.06 1.04 -0.77 3.99 3.52 -1.24 -0.63 118.95 129.92 1pun s ARG 22 Ca 0.71 -0.60 0.00 0.00 -0.13 0.00 0.00 55.73 55.71 1pun s ARG 22 Cb -0.21 -1.02 0.00 0.00 -1.56 0.00 0.00 34.95 32.16 1pun s ARG 22 CO 0.31 0.27 0.00 0.54 -0.81 0.00 0.00 175.30 175.61 1pun n ARG 23 N 2.40 -1.81 -1.83 5.12 5.12 -1.10 -2.91 116.66 121.65 1pun n ARG 23 Ca -0.16 0.75 -0.06 0.00 -1.93 0.00 0.00 57.85 56.46 1pun n ARG 23 Cb 0.55 -5.21 -0.01 0.00 -1.16 0.00 0.00 32.46 26.62 1pun n ARG 23 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1pun n ALA 24 N 1.13 -0.50 0.00 7.54 0.00 -1.26 -3.39 120.51 124.04 1pun n ALA 24 Ca -0.07 0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1pun n ALA 24 Cb 0.56 -0.88 0.00 0.00 0.00 0.00 0.00 19.45 19.13 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 -1.35 0.00 0.00 0.00 0.00 -1.15 -4.17 120.51 113.84 1pun n ALA 25 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.37 1pun n ALA 25 Cb 0.38 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.83 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 0.00 0.00 -3.16 0.00 8.00 -1.22 -4.80 116.55 115.37 1pun n ASP 26 Ca 0.00 0.00 0.03 0.00 0.71 0.00 0.00 54.79 55.53 1pun n ASP 26 Cb 0.00 0.10 -0.01 0.00 -0.02 0.00 0.00 41.12 41.19 1pun n ASP 26 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1pun s ALA 27 N -1.55 -2.26 0.01 2.24 0.00 -1.26 -4.81 121.76 114.14 1pun s ALA 27 Ca 0.00 1.36 0.00 0.00 0.00 0.00 0.00 51.96 53.32 1pun s ALA 27 Cb 0.00 -2.34 0.00 0.00 0.00 0.00 0.00 23.12 20.78 1pun s ALA 27 CO 0.00 -1.60 0.00 1.58 0.00 0.00 0.00 175.76 175.74 1pun n HIS 28 N 5.42 -0.72 -2.87 0.00 -0.00 -1.24 -5.01 115.22 110.79 1pun n HIS 28 Ca 0.02 0.03 -0.38 0.00 0.46 0.00 0.00 57.72 57.86 1pun n HIS 28 Cb 0.52 0.21 -0.00 0.00 -0.12 0.00 0.00 29.99 30.60 1pun n HIS 28 CO 0.00 0.00 0.00 -1.33 0.46 0.00 0.00 176.34 175.47 1pun n MET 29 N -1.84 4.55 0.34 1.57 2.81 -1.22 -4.80 117.12 118.53 1pun n MET 29 Ca 0.00 -4.67 0.22 0.00 -1.81 0.00 0.00 57.70 51.44 1pun n MET 29 Cb 0.00 -2.42 1.16 0.00 -0.71 0.00 0.00 33.22 31.24 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 4.36 1.08 0.00 3.04 0.00 -1.91 0.84 119.26 126.67 1pun h ALA 30 Ca 0.34 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.25 1pun h ALA 30 Cb 0.46 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.26 1pun h ALA 30 CO 1.14 -0.05 0.00 -1.71 0.00 0.00 0.00 179.25 178.63 1pun n ASN 31 N -3.10 0.00 -1.65 0.00 5.15 -1.23 -3.35 115.26 111.08 1pun n ASN 31 Ca -0.03 -1.15 -0.08 0.00 -0.60 0.00 0.00 54.58 52.72 1pun n ASN 31 Cb 0.11 0.00 0.24 0.00 -0.53 0.00 0.00 39.78 39.60 1pun n ASN 31 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 1pun n LYS 32 N -0.92 2.68 -0.43 1.20 5.02 0.27 -2.42 118.16 123.56 1pun n LYS 32 Ca 0.20 -3.07 -0.16 0.00 -2.02 0.00 0.00 58.31 53.27 1pun n LYS 32 Cb 0.09 -2.04 -0.02 0.00 -0.02 0.00 0.00 35.03 33.05 1pun n LYS 32 CO 0.00 0.00 0.00 -0.11 -0.52 0.00 0.00 177.40 176.77 1pun n LEU 33 N -0.75 2.44 0.00 -0.35 7.94 -0.99 -4.33 117.00 120.97 1pun n LEU 33 Ca 0.41 -1.97 -0.01 0.00 -1.11 0.00 0.00 56.01 53.33 1pun n LEU 33 Cb 1.29 -0.79 -0.00 0.00 0.53 0.00 0.00 43.42 44.44 1pun n LEU 33 CO 0.37 -0.46 -0.00 1.21 -1.11 0.00 0.00 177.39 177.39 1pun n GLU 34 N 5.04 1.80 -4.52 1.96 2.13 0.20 -4.10 120.64 123.15 1pun n GLU 34 Ca 0.26 -0.12 -0.25 0.00 0.66 0.00 0.00 57.16 57.70 1pun n GLU 34 Cb 0.12 0.03 -0.10 0.00 0.27 0.00 0.00 31.44 31.75 1pun n GLU 34 CO 0.00 0.00 0.00 -0.06 -0.41 0.00 0.00 177.13 176.66 1pun s PHE 35 N -0.74 2.36 1.07 4.31 0.40 -1.26 0.16 117.98 124.28 1pun s PHE 35 Ca 0.00 -0.44 -0.21 0.00 -0.60 0.00 0.00 56.93 55.69 1pun s PHE 35 Cb -0.00 -1.25 0.01 0.00 0.51 0.00 0.00 43.02 42.29 1pun s PHE 35 CO 0.00 0.63 -0.42 -0.35 0.70 0.00 0.00 175.22 175.78 1pun n PRO 36 N -0.73 -0.99 0.00 0.24 -0.04 -1.26 -4.69 135.00 127.53 1pun n PRO 36 Ca -0.05 -0.28 0.00 0.00 -0.04 0.00 0.00 63.50 63.13 1pun n PRO 36 Cb 0.62 -1.49 0.00 0.00 -0.04 0.00 0.00 33.50 32.59 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 2.45 0.83 2.89 0.55 0.00 -1.25 -3.02 105.19 107.63 1pun n GLY 37 Ca 0.00 -0.83 -0.25 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 -1.71 0.73 0.00 -0.02 0.00 -1.25 -3.30 107.32 101.77 1pun s GLY 38 Ca 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 44.72 44.30 1pun s GLY 38 CO 0.00 0.80 0.00 1.17 0.00 0.00 0.00 173.10 175.07 1pun n LYS 39 N 4.84 0.00 0.10 2.90 4.81 -1.26 -4.99 118.16 124.57 1pun n LYS 39 Ca -0.13 0.04 -0.03 0.00 -0.87 0.00 0.00 58.31 57.31 1pun n LYS 39 Cb 0.50 -0.29 0.16 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 1.37 0.00 3.15 3.07 -1.81 -3.35 117.51 119.94 1pun h ILE 40 Ca 0.00 -1.87 0.00 0.00 1.55 0.00 0.00 64.86 64.54 1pun h ILE 40 Cb 0.00 1.94 0.00 0.00 -0.27 0.00 0.00 36.82 38.49 1pun h ILE 40 CO 0.00 0.55 0.00 -1.84 -1.05 0.00 0.00 178.15 175.81 1pun n GLU 41 N -3.91 0.00 0.00 0.16 0.28 -1.25 -4.40 120.64 111.53 1pun n GLU 41 Ca -0.02 0.39 0.00 0.00 -0.16 0.00 0.00 57.16 57.37 1pun n GLU 41 Cb 0.57 -0.90 0.00 0.00 1.43 0.00 0.00 31.44 32.54 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 -0.80 0.00 -0.67 3.44 2.81 -1.26 -3.15 117.12 117.50 1pun n MET 42 Ca 0.00 0.00 -0.00 0.00 -1.81 0.00 0.00 57.70 55.89 1pun n MET 42 Cb 0.00 0.00 -0.00 0.00 -0.71 0.00 0.00 33.22 32.51 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 -0.50 0.00 3.03 0.00 -1.26 -5.11 105.19 101.35 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 -2.21 0.00 0.00 0.00 173.32 171.11 1pun n GLU 44 N -0.01 1.44 -3.77 1.61 2.13 -1.19 -5.07 120.64 115.78 1pun n GLU 44 Ca -0.01 0.00 -0.22 0.00 0.66 0.00 0.00 57.16 57.59 1pun n GLU 44 Cb 0.31 0.00 -0.02 0.00 0.27 0.00 0.00 31.44 32.00 1pun n GLU 44 CO 0.00 0.00 0.00 0.99 -0.41 0.00 0.00 177.13 177.71 1pun s THR 45 N 0.46 5.11 0.55 6.31 2.01 -1.26 -4.75 115.64 124.07 1pun s THR 45 Ca 0.00 -0.86 0.44 0.00 0.31 0.00 0.00 61.69 61.58 1pun s THR 45 Cb 0.00 -3.82 0.66 0.00 0.01 0.00 0.00 72.50 69.35 1pun s THR 45 CO 0.00 -0.37 1.68 1.55 -0.69 0.00 0.00 174.62 176.79 1pun h PRO 46 N 1.03 0.00 0.00 4.92 0.13 -2.00 0.67 132.00 136.76 1pun h PRO 46 Ca -0.51 -0.00 -0.34 0.00 -0.87 0.00 0.00 66.00 64.28 1pun h PRO 46 Cb 1.23 -0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.31 1pun h PRO 46 CO 0.60 0.00 -2.18 0.39 -0.23 0.00 0.00 178.00 176.59 1pun n GLU 47 N -4.05 0.47 0.00 0.86 1.02 -1.26 -4.49 120.64 113.19 1pun n GLU 47 Ca 0.36 0.17 0.08 0.00 -0.02 0.00 0.00 57.16 57.74 1pun n GLU 47 Cb 1.65 -1.32 0.44 0.00 -0.02 0.00 0.00 31.44 32.20 1pun n GLU 47 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 1pun n GLN 48 N -3.60 0.29 -0.05 3.49 6.02 -0.73 -0.81 117.38 121.99 1pun n GLN 48 Ca -0.40 0.10 -0.09 0.00 -0.01 0.00 0.00 57.00 56.61 1pun n GLN 48 Cb 0.83 -1.50 -0.08 0.00 1.02 0.00 0.00 30.24 30.51 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 2.85 -0.03 0.20 -1.58 0.00 0.10 -3.20 119.26 117.60 1pun h ALA 49 Ca 0.00 -0.29 -0.27 0.00 0.00 0.00 0.00 54.91 54.35 1pun h ALA 49 Cb 0.13 0.01 0.03 0.00 0.00 0.00 0.00 17.79 17.96 1pun h ALA 49 CO 0.00 -0.04 -1.20 -0.24 0.00 0.00 0.00 179.25 177.78 1pun h VAL 50 N -0.98 1.37 -0.97 0.00 3.04 -1.76 -3.20 116.25 113.75 1pun h VAL 50 Ca -0.00 -2.62 0.22 0.00 -1.01 0.00 0.00 66.70 63.30 1pun h VAL 50 Cb 0.59 3.10 -0.08 0.00 -2.01 0.00 0.00 31.29 32.89 1pun h VAL 50 CO 0.00 0.77 0.63 0.58 -1.01 0.00 0.00 177.57 178.54 1pun h VAL 51 N -0.10 0.63 0.00 1.51 2.07 -1.16 1.91 116.25 121.11 1pun h VAL 51 Ca -0.21 -0.15 -0.16 0.00 0.82 0.00 0.00 66.70 66.99 1pun h VAL 51 Cb 1.93 0.15 -0.02 0.00 -1.52 0.00 0.00 31.29 31.83 1pun h VAL 51 CO 0.21 0.08 -0.78 -0.09 0.02 0.00 0.00 177.57 177.01 1pun h ARG 52 N 0.44 0.00 0.18 1.57 2.43 -1.65 -3.20 114.38 114.16 1pun h ARG 52 Ca 0.52 0.00 -0.31 0.00 -0.81 0.00 0.00 59.98 59.39 1pun h ARG 52 Cb 1.27 0.00 0.03 0.00 -0.42 0.00 0.00 29.97 30.84 1pun h ARG 52 CO -0.23 0.78 -1.34 0.93 -1.51 0.00 0.00 179.97 178.60 1pun h GLU 53 N 0.00 0.49 -0.69 0.20 4.39 -0.23 -2.99 114.58 115.75 1pun h GLU 53 Ca -0.01 -0.77 0.15 0.00 0.34 0.00 0.00 59.36 59.07 1pun h GLU 53 Cb 1.51 0.28 -0.12 0.00 -0.10 0.00 0.00 28.75 30.31 1pun h GLU 53 CO 0.10 1.36 -0.02 1.25 -1.16 0.00 0.00 179.01 180.54 1pun h LEU 54 N 0.17 -0.35 -0.77 1.33 5.85 0.27 2.18 115.31 123.99 1pun h LEU 54 Ca -0.20 0.18 -0.10 0.00 0.84 0.00 0.00 57.88 58.60 1pun h LEU 54 Cb 2.03 0.32 -0.01 0.00 0.37 0.00 0.00 40.66 43.37 1pun h LEU 54 CO 0.24 -0.16 -0.46 -0.61 -0.34 0.00 0.00 178.44 177.12 1pun h GLN 55 N 0.10 0.00 0.00 1.25 4.15 -1.65 -1.23 115.11 117.73 1pun h GLN 55 Ca 0.37 0.00 -0.06 0.00 0.77 0.00 0.00 58.65 59.72 1pun h GLN 55 Cb 0.62 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.30 1pun h GLN 55 CO -0.61 0.46 -0.30 1.49 -1.93 0.00 0.00 178.83 177.94 1pun h GLU 56 N 0.00 0.00 -0.25 1.69 4.81 0.15 1.05 114.58 122.04 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 1.02 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.40 1pun h GLU 56 CO 0.06 0.30 0.00 0.39 -0.73 0.00 0.00 179.01 179.03 1pun n GLU 57 N -3.31 1.98 0.00 1.92 -0.58 0.64 0.22 120.64 121.51 1pun n GLU 57 Ca 0.01 -1.80 0.00 0.00 -0.42 0.00 0.00 57.16 54.95 1pun n GLU 57 Cb 0.54 -1.30 0.00 0.00 -0.57 0.00 0.00 31.44 30.11 1pun n GLU 57 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1pun n VAL 58 N 0.77 0.00 0.00 2.62 0.31 -0.49 -4.12 118.33 117.43 1pun n VAL 58 Ca 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.45 1pun n VAL 58 Cb 0.41 -0.39 0.00 0.00 -0.91 0.00 0.00 33.84 32.96 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 2.03 0.46 1.77 2.92 0.00 0.36 0.64 105.19 113.37 1pun n GLY 59 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.88 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 -3.69 -0.61 -5.35 -1.26 -4.86 119.36 103.59 1pun n ILE 60 Ca 0.00 -0.40 -0.37 0.00 -0.27 0.00 0.00 62.75 61.72 1pun n ILE 60 Cb 0.00 -1.60 -0.09 0.00 -1.74 0.00 0.00 39.64 36.22 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 -2.25 3.87 0.11 7.28 -4.23 -1.26 -4.96 115.64 114.20 1pun s THR 61 Ca 0.35 -3.12 0.05 0.00 -1.18 0.00 0.00 61.69 57.79 1pun s THR 61 Cb -0.02 -3.50 -0.04 0.00 1.34 0.00 0.00 72.50 70.29 1pun s THR 61 CO 0.25 -0.92 -0.01 -2.16 -0.54 0.00 0.00 174.62 171.24 1pun s PRO 62 N -0.30 2.50 -1.24 3.99 0.04 -1.26 -3.18 135.00 135.55 1pun s PRO 62 Ca 0.19 -0.89 -0.20 0.00 0.04 0.00 0.00 61.00 60.13 1pun s PRO 62 Cb -0.18 -2.50 -0.01 0.00 0.04 0.00 0.00 34.50 31.85 1pun s PRO 62 CO -0.05 0.52 1.85 1.04 0.04 0.00 0.00 177.00 180.40 1pun n GLN 63 N 0.46 2.39 -4.74 4.56 6.02 0.29 -4.84 117.38 121.52 1pun n GLN 63 Ca -0.11 -2.84 -0.28 0.00 -0.01 0.00 0.00 57.00 53.76 1pun n GLN 63 Cb 0.52 -3.59 -0.17 0.00 1.02 0.00 0.00 30.24 28.03 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 7.42 1.95 -0.58 1.08 2.46 -1.23 0.14 115.29 126.52 1pun s HIS 64 Ca 0.61 -0.81 0.00 0.00 0.47 0.00 0.00 55.06 55.32 1pun s HIS 64 Cb 0.02 -1.37 0.00 0.00 -0.13 0.00 0.00 32.58 31.10 1pun s HIS 64 CO 0.10 -0.38 0.00 0.34 -2.47 0.00 0.00 174.74 172.33 1pun n PHE 65 N 3.84 0.00 -0.66 3.88 7.35 -1.26 -4.93 117.46 125.68 1pun n PHE 65 Ca -0.21 0.00 0.07 0.00 -0.76 0.00 0.00 57.45 56.56 1pun n PHE 65 Cb 0.52 0.00 -0.04 0.00 0.35 0.00 0.00 39.48 40.31 1pun n PHE 65 CO 0.00 0.00 0.00 0.45 -0.76 0.00 0.00 176.76 176.45 1pun n SER 66 N 0.35 -3.59 -4.05 -2.13 2.88 -1.26 -3.20 113.62 102.62 1pun n SER 66 Ca 0.00 0.69 -0.31 0.00 -1.33 0.00 0.00 58.87 57.92 1pun n SER 66 Cb 0.00 -2.23 -0.16 0.00 -0.75 0.00 0.00 64.21 61.06 1pun n SER 66 CO 0.00 0.00 0.00 -1.48 -1.23 0.00 0.00 175.04 172.33 1pun s LEU 67 N -5.38 1.81 0.17 2.46 0.05 -1.26 0.18 118.68 116.71 1pun s LEU 67 Ca 0.00 -0.53 0.02 0.00 0.05 0.00 0.00 54.13 53.67 1pun s LEU 67 Cb 0.00 -1.26 0.02 0.00 -2.05 0.00 0.00 46.19 42.90 1pun s LEU 67 CO 0.00 -0.04 1.40 0.15 -0.55 0.00 0.00 176.35 177.31 1pun h PHE 68 N 7.97 0.33 -1.81 3.48 3.04 -1.36 -3.42 116.94 125.18 1pun h PHE 68 Ca -0.40 -0.17 0.24 0.00 3.98 0.00 0.00 57.97 61.62 1pun h PHE 68 Cb 1.14 -0.04 -0.13 0.00 2.56 0.00 0.00 35.95 39.48 1pun h PHE 68 CO 0.47 0.96 0.69 -2.00 -2.02 0.00 0.00 178.31 176.41 1pun s GLU 69 N -3.30 0.65 -0.09 1.11 2.12 -1.13 -5.02 118.70 113.04 1pun s GLU 69 Ca -0.03 -0.33 -0.04 0.00 0.36 0.00 0.00 54.97 54.93 1pun s GLU 69 Cb 0.10 0.24 0.05 0.00 0.26 0.00 0.00 34.13 34.78 1pun s GLU 69 CO 0.83 -0.30 0.19 -1.59 -0.54 0.00 0.00 175.26 173.85 1pun s LYS 70 N -2.75 0.09 -0.33 4.30 0.00 -1.26 0.13 119.74 119.93 1pun s LYS 70 Ca 0.11 0.54 -0.15 0.00 0.00 0.00 0.00 55.97 56.47 1pun s LYS 70 Cb 0.01 -0.18 -0.02 0.00 0.00 0.00 0.00 37.83 37.64 1pun s LYS 70 CO -0.03 -0.24 0.37 -1.17 0.00 0.00 0.00 175.35 174.28 1pun s LEU 71 N 1.87 4.34 -0.32 2.77 1.98 0.52 -4.93 118.68 124.90 1pun s LEU 71 Ca -0.02 -0.11 -0.01 0.00 -2.89 0.00 0.00 54.13 51.09 1pun s LEU 71 Cb -0.12 -2.37 0.07 0.00 0.66 0.00 0.00 46.19 44.43 1pun s LEU 71 CO -0.07 -0.31 0.03 -0.70 -1.89 0.00 0.00 176.35 173.41 1pun s GLU 72 N 2.05 2.25 -0.08 1.98 2.12 -1.26 -0.41 118.70 125.36 1pun s GLU 72 Ca 0.13 -1.43 -0.03 0.00 0.36 0.00 0.00 54.97 54.00 1pun s GLU 72 Cb -0.16 -3.23 0.04 0.00 0.26 0.00 0.00 34.13 31.04 1pun s GLU 72 CO 0.11 -0.72 0.16 -0.47 -0.54 0.00 0.00 175.26 173.80 1pun s TYR 73 N 1.19 -0.18 -0.24 5.30 5.04 -1.09 -5.08 117.35 122.29 1pun s TYR 73 Ca -0.02 0.57 0.02 0.00 -2.44 0.00 0.00 57.07 55.20 1pun s TYR 73 Cb -0.20 -0.17 0.06 0.00 0.35 0.00 0.00 41.96 41.99 1pun s TYR 73 CO -0.03 -0.23 -0.10 -1.83 -1.34 0.00 0.00 175.55 172.02 1pun s GLU 74 N 1.80 2.13 0.75 4.97 -1.05 -1.26 -2.06 118.70 123.98 1pun s GLU 74 Ca -0.02 -1.19 -0.11 0.00 -0.15 0.00 0.00 54.97 53.49 1pun s GLU 74 Cb -0.12 -2.76 0.04 0.00 -0.44 0.00 0.00 34.13 30.85 1pun s GLU 74 CO -0.06 -0.54 1.09 -0.06 0.95 0.00 0.00 175.26 176.64 1pun s PHE 75 N 1.20 3.03 -0.68 4.83 0.40 -0.91 -4.78 117.98 121.08 1pun s PHE 75 Ca -0.07 1.19 -0.14 0.00 -0.60 0.00 0.00 56.93 57.31 1pun s PHE 75 Cb -0.19 -3.04 -0.17 0.00 0.51 0.00 0.00 43.02 40.13 1pun s PHE 75 CO -0.06 -1.48 1.85 -0.35 0.70 0.00 0.00 175.22 175.88 1pun n PRO 76 N -3.24 0.14 -0.53 0.24 -0.04 -1.26 0.22 135.00 130.52 1pun n PRO 76 Ca 0.07 -0.60 0.00 0.00 -0.04 0.00 0.00 63.50 62.93 1pun n PRO 76 Cb 0.56 -2.28 0.00 0.00 -0.04 0.00 0.00 33.50 31.73 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 11.53 -0.42 -4.06 3.54 2.03 -1.26 -5.03 116.55 122.88 1pun n ASP 77 Ca 0.37 0.00 -0.11 0.00 0.52 0.00 0.00 54.79 55.57 1pun n ASP 77 Cb 0.39 -0.15 -0.11 0.00 -0.72 0.00 0.00 41.12 40.53 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 -1.61 0.53 -0.22 -0.67 3.52 0.58 -2.10 118.95 118.98 1pun s ARG 78 Ca 0.00 -0.87 -0.03 0.00 -0.13 0.00 0.00 55.73 54.70 1pun s ARG 78 Cb 0.00 -0.10 0.11 0.00 -1.56 0.00 0.00 34.95 33.39 1pun s ARG 78 CO 0.00 -0.01 0.26 -1.58 -0.81 0.00 0.00 175.30 173.16 1pun s HIS 79 N -2.08 -0.40 -0.04 5.12 2.46 0.44 -2.14 115.29 118.65 1pun s HIS 79 Ca -0.06 0.29 0.05 0.00 0.47 0.00 0.00 55.06 55.81 1pun s HIS 79 Cb -0.05 -0.30 -0.01 0.00 -0.13 0.00 0.00 32.58 32.09 1pun s HIS 79 CO -0.02 -0.66 -0.19 -1.50 -2.47 0.00 0.00 174.74 169.90 1pun s ILE 80 N 2.37 1.58 -0.10 0.89 2.07 -0.87 0.13 121.20 127.27 1pun s ILE 80 Ca 0.08 -0.81 -0.02 0.00 -1.41 0.00 0.00 60.65 58.50 1pun s ILE 80 Cb -0.16 -1.35 0.03 0.00 0.13 0.00 0.00 42.46 41.12 1pun s ILE 80 CO -0.15 0.45 0.00 0.42 -1.91 0.00 0.00 174.94 173.75 1pun s THR 81 N -0.06 0.44 -0.26 4.00 -4.23 -0.94 -2.65 115.64 111.94 1pun s THR 81 Ca -0.03 -0.03 -0.02 0.00 -1.18 0.00 0.00 61.69 60.44 1pun s THR 81 Cb -0.12 -0.65 0.03 0.00 1.34 0.00 0.00 72.50 73.10 1pun s THR 81 CO 0.02 0.18 -0.05 -0.76 -0.54 0.00 0.00 174.62 173.47 1pun s LEU 82 N 1.94 3.29 -0.25 4.79 1.43 0.45 0.16 118.68 130.49 1pun s LEU 82 Ca 0.04 -0.89 -0.12 0.00 -1.03 0.00 0.00 54.13 52.13 1pun s LEU 82 Cb -0.13 -1.68 -0.05 0.00 0.03 0.00 0.00 46.19 44.36 1pun s LEU 82 CO -0.06 -0.14 0.21 0.26 0.23 0.00 0.00 176.35 176.85 1pun s TRP 83 N 1.33 3.28 -0.24 0.29 0.51 0.81 0.19 118.94 125.12 1pun s TRP 83 Ca -0.00 0.24 -0.08 0.00 -2.12 0.00 0.00 56.10 54.14 1pun s TRP 83 Cb -0.17 -2.36 -0.04 0.00 -0.81 0.00 0.00 33.47 30.09 1pun s TRP 83 CO -0.04 -0.05 0.10 -0.06 -0.51 0.00 0.00 176.95 176.39 1pun s PHE 84 N 1.44 3.17 -0.22 -1.98 0.40 0.36 0.13 117.98 121.28 1pun s PHE 84 Ca 0.09 -0.13 -0.06 0.00 -0.60 0.00 0.00 56.93 56.22 1pun s PHE 84 Cb -0.15 -2.23 -0.03 0.00 0.51 0.00 0.00 43.02 41.12 1pun s PHE 84 CO 0.08 -0.16 0.04 -1.58 0.70 0.00 0.00 175.22 174.30 1pun s TRP 85 N 1.29 3.10 -0.80 0.36 0.52 -0.22 -1.07 118.94 122.11 1pun s TRP 85 Ca 0.06 -0.33 -0.25 0.00 0.02 0.00 0.00 56.10 55.59 1pun s TRP 85 Cb -0.15 -2.14 0.05 0.00 -1.15 0.00 0.00 33.47 30.08 1pun s TRP 85 CO 0.05 -0.21 1.26 -1.17 0.02 0.00 0.00 176.95 176.90 1pun s LEU 86 N 1.11 3.54 0.42 2.99 2.96 0.49 -3.25 118.68 126.93 1pun s LEU 86 Ca 0.03 -0.85 -0.24 0.00 -0.22 0.00 0.00 54.13 52.86 1pun s LEU 86 Cb -0.14 -2.53 -0.09 0.00 0.50 0.00 0.00 46.19 43.93 1pun s LEU 86 CO 0.02 -1.66 1.07 -0.69 -1.32 0.00 0.00 176.35 173.77 1pun s VAL 87 N 5.13 3.62 -0.07 1.68 1.01 -1.07 -4.02 120.40 126.69 1pun s VAL 87 Ca 0.35 1.22 0.03 0.00 0.00 0.00 0.00 61.98 63.59 1pun s VAL 87 Cb -0.07 -3.62 -0.06 0.00 0.00 0.00 0.00 36.38 32.62 1pun s VAL 87 CO 0.07 -0.02 -0.02 -0.62 0.00 0.00 0.00 175.10 174.52 1pun n GLU 88 N -0.21 1.77 -3.65 2.72 1.02 -0.66 -3.55 120.64 118.08 1pun n GLU 88 Ca 0.06 0.02 -0.08 0.00 -0.02 0.00 0.00 57.16 57.14 1pun n GLU 88 Cb 0.50 -1.16 -0.02 0.00 -0.02 0.00 0.00 31.44 30.74 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 -2.15 1.32 -0.15 3.49 6.06 0.36 -3.81 118.95 124.07 1pun s ARG 89 Ca -0.06 -0.64 -0.07 0.00 -2.50 0.00 0.00 55.73 52.46 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 0.22 -0.59 0.35 1.67 -2.50 0.00 0.00 175.30 174.44 1pun s TRP 90 N -3.55 -0.51 0.05 5.12 -2.14 -1.24 0.11 118.94 116.78 1pun s TRP 90 Ca 0.08 1.11 -0.26 0.00 2.66 0.00 0.00 56.10 59.69 1pun s TRP 90 Cb -0.03 0.18 -0.05 0.00 -3.10 0.00 0.00 33.47 30.47 1pun s TRP 90 CO -0.02 -0.31 0.79 -1.83 -2.66 0.00 0.00 176.95 172.91 1pun s GLU 91 N 1.47 4.52 7.76 3.25 4.04 -1.19 -4.80 118.70 133.76 1pun s GLU 91 Ca -0.08 1.11 0.00 0.00 0.04 0.00 0.00 54.97 56.04 1pun s GLU 91 Cb -0.09 -3.37 0.00 0.00 0.02 0.00 0.00 34.13 30.69 1pun s GLU 91 CO -0.11 0.27 0.00 0.41 -1.84 0.00 0.00 175.26 173.99 1pun n GLY 92 N 2.38 2.62 2.97 -3.83 0.00 -1.26 -4.49 105.19 103.59 1pun n GLY 92 Ca -0.02 -0.29 -0.17 0.00 0.00 0.00 0.00 46.02 45.54 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 0.52 0.05 1.61 2.02 -1.26 -5.13 118.70 116.50 1pun s GLU 93 Ca 0.00 -0.22 -0.30 0.00 0.02 0.00 0.00 54.97 54.46 1pun s GLU 93 Cb 0.00 -0.51 -0.05 0.00 0.10 0.00 0.00 34.13 33.68 1pun s GLU 93 CO 0.00 0.13 1.11 -2.14 0.02 0.00 0.00 175.26 174.38 1pun s PRO 94 N -0.12 4.49 0.16 0.39 0.02 -1.26 -4.62 135.00 134.06 1pun s PRO 94 Ca 0.02 1.64 0.00 0.00 0.02 0.00 0.00 61.00 62.68 1pun s PRO 94 Cb -0.03 -3.38 0.00 0.00 0.02 0.00 0.00 34.50 31.11 1pun s PRO 94 CO -0.00 -0.16 0.00 -2.67 -0.33 0.00 0.00 177.00 173.84 1pun n TRP 95 N 3.81 -1.32 0.00 6.54 4.27 0.13 -4.95 117.44 125.92 1pun n TRP 95 Ca 0.07 0.23 0.00 0.00 -3.89 0.00 0.00 57.50 53.92 1pun n TRP 95 Cb 0.48 0.47 0.00 0.00 -1.36 0.00 0.00 31.31 30.90 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 1.84 0.62 0.00 -1.67 0.00 0.21 -3.62 105.19 102.56 1pun n GLY 96 Ca 0.00 0.75 0.00 0.00 0.00 0.00 0.00 46.02 46.77 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 0.26 1.61 3.00 0.59 -4.70 118.16 118.92 1pun n LYS 97 Ca 0.00 0.00 0.08 0.00 -0.00 0.00 0.00 58.31 58.39 1pun n LYS 97 Cb 0.00 0.00 0.65 0.00 0.00 0.00 0.00 35.03 35.68 1pun n LYS 97 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.40 178.45 1pun h GLU 98 N 0.00 0.00 0.00 1.64 4.11 -1.70 -3.46 114.58 115.16 1pun h GLU 98 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 1pun h GLU 98 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1pun h GLU 98 CO 0.00 0.03 0.00 0.41 0.07 0.00 0.00 179.01 179.52 1pun n GLY 99 N -1.43 3.10 3.09 1.06 0.00 -1.26 -4.97 105.19 104.78 1pun n GLY 99 Ca -0.03 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.63 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 2.46 0.18 1.61 1.11 -1.26 -4.86 119.66 118.54 1pun s GLN 100 Ca 0.00 -2.45 -0.32 0.00 0.01 0.00 0.00 55.36 52.60 1pun s GLN 100 Cb 0.00 -3.69 -0.16 0.00 -1.01 0.00 0.00 33.01 28.16 1pun s GLN 100 CO 0.00 -1.16 1.10 -2.30 0.01 0.00 0.00 175.29 172.94 1pun n PRO 101 N 3.59 1.07 -4.40 2.91 -0.02 -1.26 -4.48 135.00 132.41 1pun n PRO 101 Ca 0.06 0.38 -0.22 0.00 -2.02 0.00 0.00 63.50 61.71 1pun n PRO 101 Cb 0.38 -1.83 -0.08 0.00 -0.02 0.00 0.00 33.50 31.95 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 -0.15 2.36 0.05 -1.23 0.00 -1.26 -3.59 107.32 103.50 1pun s GLY 102 Ca 0.71 -1.62 0.00 0.00 0.00 0.00 0.00 44.72 43.82 1pun s GLY 102 CO 0.54 -1.66 -0.04 -0.54 0.00 0.00 0.00 173.10 171.39 1pun s GLU 103 N -3.68 0.53 -0.32 2.90 2.02 -1.25 -4.92 118.70 113.98 1pun s GLU 103 Ca 0.32 -0.98 -0.29 0.00 0.02 0.00 0.00 54.97 54.05 1pun s GLU 103 Cb 0.03 0.05 -0.07 0.00 0.10 0.00 0.00 34.13 34.25 1pun s GLU 103 CO 0.19 -0.06 2.28 -2.67 0.02 0.00 0.00 175.26 175.02 1pun n TRP 104 N 0.75 1.75 -4.51 1.61 4.27 -1.26 -3.01 117.44 117.05 1pun n TRP 104 Ca -0.18 0.00 -0.25 0.00 -3.89 0.00 0.00 57.50 53.18 1pun n TRP 104 Cb 0.58 -2.67 -0.10 0.00 -1.36 0.00 0.00 31.31 27.76 1pun n TRP 104 CO 0.00 0.00 0.00 -1.64 -2.29 0.00 0.00 177.69 173.76 1pun s MET 105 N 6.86 1.78 -0.36 -2.67 -1.94 -1.01 -4.79 119.30 117.17 1pun s MET 105 Ca 1.02 -1.87 -0.29 0.00 -1.71 0.00 0.00 55.69 52.85 1pun s MET 105 Cb -0.40 -1.74 0.02 0.00 2.01 0.00 0.00 34.83 34.73 1pun s MET 105 CO 0.35 0.21 1.07 0.45 -0.01 0.00 0.00 175.02 177.10 1pun s SER 106 N -3.58 6.83 0.36 3.03 0.15 -1.26 0.19 113.70 119.43 1pun s SER 106 Ca 0.32 0.86 0.24 0.00 0.70 0.00 0.00 55.95 58.07 1pun s SER 106 Cb -0.00 -2.54 0.50 0.00 -1.71 0.00 0.00 66.02 62.27 1pun s SER 106 CO 0.16 -0.96 1.67 0.25 1.20 0.00 0.00 173.24 175.55 1pun h LEU 107 N 10.35 0.00 -1.37 3.45 7.12 -1.85 -3.30 115.31 129.71 1pun h LEU 107 Ca -0.21 0.00 0.06 0.00 0.13 0.00 0.00 57.88 57.85 1pun h LEU 107 Cb 1.06 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.18 1pun h LEU 107 CO 1.05 0.00 0.63 0.58 -0.13 0.00 0.00 178.44 180.57 1pun h VAL 108 N 0.00 0.07 -1.38 1.05 2.07 -1.90 -1.67 116.25 114.49 1pun h VAL 108 Ca 0.00 0.00 -0.41 0.00 0.82 0.00 0.00 66.70 67.11 1pun h VAL 108 Cb 0.91 0.41 -0.40 0.00 -1.52 0.00 0.00 31.29 30.69 1pun h VAL 108 CO 0.00 0.00 -1.17 0.61 0.02 0.00 0.00 177.57 177.03 1pun n GLY 109 N -1.40 2.48 3.74 2.17 0.00 -1.24 -5.11 105.19 105.82 1pun n GLY 109 Ca 0.03 -1.52 -0.36 0.00 0.00 0.00 0.00 46.02 44.17 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 -2.92 3.59 -0.30 0.99 0.20 -0.63 -5.00 118.68 114.60 1pun s LEU 110 Ca 0.33 2.52 -0.02 0.00 0.69 0.00 0.00 54.13 57.64 1pun s LEU 110 Cb 0.42 -4.61 0.05 0.00 -0.43 0.00 0.00 46.19 41.62 1pun s LEU 110 CO -0.01 -1.87 0.01 0.20 -0.29 0.00 0.00 176.35 174.39 1pun s ASN 111 N -1.51 4.94 0.39 3.68 0.02 -1.26 -4.93 114.94 116.26 1pun s ASN 111 Ca 0.80 -1.25 0.28 0.00 -1.02 0.00 0.00 52.86 51.67 1pun s ASN 111 Cb -0.34 -1.73 1.05 0.00 0.02 0.00 0.00 41.25 40.25 1pun s ASN 111 CO 0.37 -0.27 1.82 0.00 0.02 0.00 0.00 177.10 179.04 1pun h ALA 112 N 8.02 1.00 0.08 0.60 0.00 -1.92 -2.36 119.26 124.68 1pun h ALA 112 Ca -0.21 0.00 -0.25 0.00 0.00 0.00 0.00 54.91 54.45 1pun h ALA 112 Cb 1.06 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.85 1pun h ALA 112 CO 0.54 0.00 -1.11 0.38 0.00 0.00 0.00 179.25 179.06 1pun h ASP 113 N 0.00 0.38 1.39 0.00 2.03 -1.96 -3.27 116.42 114.99 1pun h ASP 113 Ca 0.00 -0.37 -0.09 0.00 -0.73 0.00 0.00 57.03 55.84 1pun h ASP 113 Cb 0.53 -0.12 -0.01 0.00 -0.83 0.00 0.00 39.33 38.90 1pun h ASP 113 CO 0.00 1.25 -0.63 0.44 -1.03 0.00 0.00 179.24 179.27 1pun h ASP 114 N 0.10 0.00 -3.01 4.15 3.32 -1.82 -3.46 116.42 115.70 1pun h ASP 114 Ca -0.10 0.00 -0.47 0.00 0.02 0.00 0.00 57.03 56.48 1pun h ASP 114 Cb 1.82 0.00 0.03 0.00 0.22 0.00 0.00 39.33 41.40 1pun h ASP 114 CO 0.18 0.37 -0.04 0.72 -1.72 0.00 0.00 179.24 178.75 1pun s PHE 115 N -3.04 3.33 0.14 4.55 -0.71 -0.91 -2.34 117.98 118.99 1pun s PHE 115 Ca 0.03 0.40 -0.34 0.00 -1.04 0.00 0.00 56.93 55.97 1pun s PHE 115 Cb 0.07 -2.30 -0.14 0.00 -1.21 0.00 0.00 43.02 39.45 1pun s PHE 115 CO 0.75 -0.33 1.57 -0.35 -1.34 0.00 0.00 175.22 175.53 1pun n PRO 116 N -2.12 2.05 0.15 1.99 -0.04 -1.02 -4.81 135.00 131.21 1pun n PRO 116 Ca 0.01 0.74 0.12 0.00 -0.04 0.00 0.00 63.50 64.32 1pun n PRO 116 Cb 0.57 -2.50 0.56 0.00 -0.04 0.00 0.00 33.50 32.08 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 3.54 0.17 0.28 0.54 -0.04 -1.26 -2.23 135.00 136.00 1pun n PRO 117 Ca 0.17 0.55 0.14 0.00 -0.04 0.00 0.00 63.50 64.32 1pun n PRO 117 Cb 0.28 -1.93 0.81 0.00 -0.04 0.00 0.00 33.50 32.62 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 2.12 1.38 -0.03 0.55 0.00 -1.97 -1.81 119.26 119.50 1pun h ALA 118 Ca 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1pun h ALA 118 Cb 0.17 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1pun h ALA 118 CO 0.00 0.08 0.00 0.09 0.00 0.00 0.00 179.25 179.42 1pun n ASN 119 N -3.72 2.02 -0.19 0.00 3.02 -0.95 -4.61 115.26 110.82 1pun n ASN 119 Ca -0.02 -1.51 0.14 0.00 -0.03 0.00 0.00 54.58 53.16 1pun n ASN 119 Cb 0.17 -0.01 0.47 0.00 -0.61 0.00 0.00 39.78 39.80 1pun n ASN 119 CO 0.00 0.00 0.00 1.05 -2.62 0.00 0.00 177.26 175.69 1pun h GLU 120 N 2.30 0.49 -0.81 3.52 4.11 -1.33 -2.93 114.58 119.92 1pun h GLU 120 Ca 0.00 -0.03 0.18 0.00 0.07 0.00 0.00 59.36 59.58 1pun h GLU 120 Cb 0.50 -0.11 -0.15 0.00 0.50 0.00 0.00 28.75 29.49 1pun h GLU 120 CO 0.00 0.32 -0.11 -1.35 0.07 0.00 0.00 179.01 177.94 1pun h PRO 121 N 0.50 0.03 0.01 1.06 0.11 -1.82 1.65 132.00 133.55 1pun h PRO 121 Ca 0.39 -0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.50 1pun h PRO 121 Cb 0.80 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 31.91 1pun h PRO 121 CO -0.14 0.02 -0.01 0.28 -0.21 0.00 0.00 178.00 177.94 1pun h VAL 122 N 0.03 1.01 -0.02 3.15 2.07 -1.90 -3.33 116.25 117.27 1pun h VAL 122 Ca 0.42 -1.72 0.01 0.00 0.82 0.00 0.00 66.70 66.23 1pun h VAL 122 Cb 0.70 1.90 -0.00 0.00 -1.52 0.00 0.00 31.29 32.37 1pun h VAL 122 CO -0.79 0.34 0.02 0.40 0.02 0.00 0.00 177.57 177.56 1pun h ILE 123 N -0.99 0.83 -0.20 4.57 1.08 -1.47 -2.11 117.51 119.23 1pun h ILE 123 Ca -0.00 0.00 0.05 0.00 -0.39 0.00 0.00 64.86 64.52 1pun h ILE 123 Cb 0.57 0.99 -0.05 0.00 -3.07 0.00 0.00 36.82 35.26 1pun h ILE 123 CO 0.00 0.00 -0.12 0.00 -0.69 0.00 0.00 178.15 177.35 1pun h ALA 124 N 1.99 0.04 -0.31 1.87 0.00 0.23 1.95 119.26 125.03 1pun h ALA 124 Ca 0.01 0.08 0.06 0.00 0.00 0.00 0.00 54.91 55.05 1pun h ALA 124 Cb 0.04 0.27 -0.06 0.00 0.00 0.00 0.00 17.79 18.04 1pun h ALA 124 CO -0.00 -0.54 -0.05 -0.22 0.00 0.00 0.00 179.25 178.44 1pun h LYS 125 N -0.11 0.03 0.01 0.00 3.11 -1.49 0.98 116.57 119.11 1pun h LYS 125 Ca 0.11 -0.00 -0.02 0.00 -2.81 0.00 0.00 60.65 57.93 1pun h LYS 125 Cb 0.27 -0.01 0.00 0.00 -1.00 0.00 0.00 32.23 31.50 1pun h LYS 125 CO -0.26 0.02 -0.07 1.25 -2.81 0.00 0.00 179.45 177.58 1pun h LEU 126 N 0.03 0.05 -1.05 5.20 5.85 -1.48 -3.33 115.31 120.58 1pun h LEU 126 Ca 0.15 -0.91 0.20 0.00 0.84 0.00 0.00 57.88 58.15 1pun h LEU 126 Cb 0.22 -0.02 -0.11 0.00 0.37 0.00 0.00 40.66 41.13 1pun h LEU 126 CO -0.29 0.96 0.61 0.50 -0.34 0.00 0.00 178.44 179.88 1pun h LYS 127 N -0.85 0.70 0.00 1.25 3.64 0.31 1.41 116.57 123.03 1pun h LYS 127 Ca -0.01 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.33 1pun h LYS 127 Cb 0.98 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.64 1pun h LYS 127 CO 0.01 0.46 0.00 -2.13 -2.27 0.00 0.00 179.45 175.53 1pun n ARG 128 N -4.75 0.01 -0.12 1.90 0.00 0.33 -5.01 116.66 109.02 1pun n ARG 128 Ca 0.23 0.37 0.00 0.00 -0.00 0.00 0.00 57.85 58.46 1pun n ARG 128 Cb 0.60 -1.50 0.00 0.00 0.00 0.00 0.00 32.46 31.56 1pun n ARG 128 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91