#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 3.48 -0.02 0.03 2.36 -1.23 -5.06 119.74 119.31 1pun s LYS 2 Ca 0.00 -0.57 -0.00 0.00 -2.55 0.00 0.00 55.97 52.84 1pun s LYS 2 Cb 0.00 -3.10 0.02 0.00 -1.05 0.00 0.00 37.83 33.70 1pun s LYS 2 CO 0.00 -0.17 0.03 -1.59 1.55 0.00 0.00 175.35 175.17 1pun s LYS 3 N 1.46 -0.01 -0.13 4.03 0.00 -1.26 0.13 119.74 123.96 1pun s LYS 3 Ca 0.05 0.12 -0.05 0.00 0.00 0.00 0.00 55.97 56.10 1pun s LYS 3 Cb -0.15 -0.14 0.06 0.00 0.00 0.00 0.00 37.83 37.61 1pun s LYS 3 CO -0.01 -0.10 0.28 -0.48 0.00 0.00 0.00 175.35 175.04 1pun s LEU 4 N 0.64 -0.17 0.19 2.77 0.05 0.26 -4.94 118.68 117.47 1pun s LEU 4 Ca -0.05 0.62 0.04 0.00 0.05 0.00 0.00 54.13 54.79 1pun s LEU 4 Cb -0.08 0.78 -0.03 0.00 -2.05 0.00 0.00 46.19 44.81 1pun s LEU 4 CO -0.02 -0.22 0.26 -1.10 -0.55 0.00 0.00 176.35 174.72 1pun s GLN 5 N 2.14 3.26 -0.09 1.48 -0.21 -1.26 -1.89 119.66 123.09 1pun s GLN 5 Ca -0.02 -0.75 -0.08 0.00 0.02 0.00 0.00 55.36 54.53 1pun s GLN 5 Cb -0.11 -2.83 0.02 0.00 1.00 0.00 0.00 33.01 31.09 1pun s GLN 5 CO -0.09 0.48 0.24 0.42 -2.12 0.00 0.00 175.29 174.22 1pun s ILE 6 N -1.85 -0.00 -0.11 1.08 1.09 0.37 -3.65 121.20 118.13 1pun s ILE 6 Ca 0.33 0.01 0.01 0.00 -1.10 0.00 0.00 60.65 59.90 1pun s ILE 6 Cb -0.10 -0.35 0.02 0.00 -1.06 0.00 0.00 42.46 40.97 1pun s ILE 6 CO 0.27 0.00 -0.12 0.00 -0.10 0.00 0.00 174.94 174.99 1pun s ALA 7 N 0.18 1.51 0.10 9.38 0.00 -1.19 -0.25 121.76 131.49 1pun s ALA 7 Ca -0.00 -0.64 0.04 0.00 0.00 0.00 0.00 51.96 51.36 1pun s ALA 7 Cb -0.02 -0.84 -0.04 0.00 0.00 0.00 0.00 23.12 22.22 1pun s ALA 7 CO -0.00 -0.20 -0.11 0.14 0.00 0.00 0.00 175.76 175.59 1pun s VAL 8 N 1.25 0.98 -0.07 0.00 -7.23 0.24 -3.68 120.40 111.90 1pun s VAL 8 Ca -0.02 -1.60 -0.05 0.00 -1.81 0.00 0.00 61.98 58.50 1pun s VAL 8 Cb -0.14 -1.33 0.03 0.00 0.56 0.00 0.00 36.38 35.50 1pun s VAL 8 CO -0.04 -0.51 0.17 -0.83 -0.31 0.00 0.00 175.10 173.57 1pun s GLY 9 N -2.36 -0.10 -0.16 2.32 0.00 -0.70 0.97 107.32 107.30 1pun s GLY 9 Ca 0.05 0.59 -0.29 0.00 0.00 0.00 0.00 44.72 45.06 1pun s GLY 9 CO 0.01 0.68 1.04 -0.26 0.00 0.00 0.00 173.10 174.56 1pun s ILE 10 N 0.56 4.71 -0.47 0.90 -4.36 -1.22 -3.73 121.20 117.59 1pun s ILE 10 Ca -0.04 2.01 -0.27 0.00 -0.26 0.00 0.00 60.65 62.09 1pun s ILE 10 Cb -0.05 -4.30 0.03 0.00 1.25 0.00 0.00 42.46 39.39 1pun s ILE 10 CO -0.03 -0.09 1.05 -0.63 0.24 0.00 0.00 174.94 175.48 1pun s ILE 11 N 2.62 4.32 0.35 8.37 1.01 -1.26 -3.05 121.20 133.56 1pun s ILE 11 Ca 0.47 1.03 -0.22 0.00 0.00 0.00 0.00 60.65 61.92 1pun s ILE 11 Cb -0.17 -4.53 -0.10 0.00 0.01 0.00 0.00 42.46 37.67 1pun s ILE 11 CO 0.12 -0.93 0.89 -0.13 0.00 0.00 0.00 174.94 174.90 1pun s ARG 12 N 4.14 4.33 0.18 2.79 1.81 -1.25 -0.92 118.95 130.03 1pun s ARG 12 Ca 0.43 1.10 0.01 0.00 -1.72 0.00 0.00 55.73 55.55 1pun s ARG 12 Cb -0.08 -2.52 -0.00 0.00 -0.45 0.00 0.00 34.95 31.89 1pun s ARG 12 CO 0.29 0.16 0.04 0.27 -0.68 0.00 0.00 175.30 175.38 1pun n ASN 13 N -0.00 1.54 0.03 0.23 0.23 -0.68 -3.06 115.26 113.55 1pun n ASN 13 Ca 0.04 -1.88 -0.11 0.00 -0.53 0.00 0.00 54.58 52.10 1pun n ASN 13 Cb 0.52 0.33 -0.04 0.00 -2.08 0.00 0.00 39.78 38.51 1pun n ASN 13 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 1pun h GLU 14 N 0.00 -0.35 0.00 -3.83 4.57 -1.87 -1.31 114.58 111.79 1pun h GLU 14 Ca -0.14 0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.06 1pun h GLU 14 Cb 0.50 0.08 0.00 0.00 -0.16 0.00 0.00 28.75 29.17 1pun h GLU 14 CO 0.23 -0.23 0.00 -1.71 -1.18 0.00 0.00 179.01 176.12 1pun n ASN 15 N -5.38 0.00 0.00 1.04 5.15 -1.26 -4.83 115.26 109.99 1pun n ASN 15 Ca -0.04 -0.36 0.00 0.00 -0.60 0.00 0.00 54.58 53.58 1pun n ASN 15 Cb 0.29 -0.09 0.00 0.00 -0.53 0.00 0.00 39.78 39.45 1pun n ASN 15 CO 0.00 0.00 0.00 -0.46 1.40 0.00 0.00 177.26 178.20 1pun n ASN 16 N -1.09 -2.75 -4.75 1.20 6.94 -0.49 -5.04 115.26 109.27 1pun n ASN 16 Ca 0.11 0.00 -0.33 0.00 -0.02 0.00 0.00 54.58 54.34 1pun n ASN 16 Cb 0.08 -0.46 -0.08 0.00 -2.36 0.00 0.00 39.78 36.97 1pun n ASN 16 CO 0.00 0.00 0.00 -1.61 -1.03 0.00 0.00 177.26 174.62 1pun s GLU 17 N -0.47 3.02 -0.29 -3.83 2.02 -1.26 -4.63 118.70 113.25 1pun s GLU 17 Ca 0.00 -0.48 -0.09 0.00 0.02 0.00 0.00 54.97 54.42 1pun s GLU 17 Cb 0.00 -2.83 -0.02 0.00 0.10 0.00 0.00 34.13 31.38 1pun s GLU 17 CO 0.00 0.66 0.14 -1.50 0.02 0.00 0.00 175.26 174.58 1pun s ILE 18 N -1.12 4.66 -0.51 -1.63 -1.16 0.42 -1.68 121.20 120.18 1pun s ILE 18 Ca 0.20 -0.26 -0.27 0.00 -0.51 0.00 0.00 60.65 59.82 1pun s ILE 18 Cb -0.12 -3.30 -0.05 0.00 0.61 0.00 0.00 42.46 39.60 1pun s ILE 18 CO 0.11 0.16 2.14 0.12 -2.81 0.00 0.00 174.94 174.66 1pun s PHE 19 N 1.64 1.36 0.31 3.50 5.36 -0.10 -2.84 117.98 127.21 1pun s PHE 19 Ca 0.05 1.13 0.09 0.00 -0.96 0.00 0.00 56.93 57.24 1pun s PHE 19 Cb -0.16 -3.84 -0.04 0.00 -0.34 0.00 0.00 43.02 38.63 1pun s PHE 19 CO 0.06 -2.58 0.07 0.96 -1.46 0.00 0.00 175.22 172.28 1pun s ILE 20 N 10.35 3.22 0.14 3.12 -4.36 -1.13 -4.29 121.20 128.24 1pun s ILE 20 Ca 0.85 -1.80 -0.31 0.00 -0.26 0.00 0.00 60.65 59.13 1pun s ILE 20 Cb -0.17 -2.92 -0.08 0.00 1.25 0.00 0.00 42.46 40.54 1pun s ILE 20 CO 0.25 -0.27 1.33 0.42 0.24 0.00 0.00 174.94 176.92 1pun s THR 21 N -2.38 3.38 -0.58 8.37 -4.23 -0.87 -2.14 115.64 117.19 1pun s THR 21 Ca 0.35 1.04 0.02 0.00 -1.18 0.00 0.00 61.69 61.91 1pun s THR 21 Cb -0.04 -3.66 0.15 0.00 1.34 0.00 0.00 72.50 70.28 1pun s THR 21 CO 0.21 0.11 0.36 -0.60 -0.54 0.00 0.00 174.62 174.16 1pun s ARG 22 N 0.68 2.26 -1.84 3.99 6.06 -1.23 -4.07 118.95 124.80 1pun s ARG 22 Ca 0.61 -2.68 0.00 0.00 -2.50 0.00 0.00 55.73 51.16 1pun s ARG 22 Cb -0.36 -3.49 0.00 0.00 0.06 0.00 0.00 34.95 31.17 1pun s ARG 22 CO 0.33 -1.15 0.00 0.54 -2.50 0.00 0.00 175.30 172.52 1pun n ARG 23 N 3.10 -1.47 0.00 5.12 1.74 -1.26 -4.30 116.66 119.60 1pun n ARG 23 Ca 0.08 1.03 0.00 0.00 -0.77 0.00 0.00 57.85 58.18 1pun n ARG 23 Cb 0.34 -5.41 0.00 0.00 -1.02 0.00 0.00 32.46 26.38 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 0.54 0.00 0.01 7.54 0.00 -1.26 -3.54 120.51 123.79 1pun n ALA 24 Ca -0.18 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.26 1pun n ALA 24 Cb 0.60 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.05 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 1.77 3.00 -3.64 0.00 0.00 -1.26 -4.38 120.51 115.99 1pun n ALA 25 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.40 1pun n ALA 25 Cb 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.39 1pun n ALA 25 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1pun s ASP 26 N -4.30 -0.14 -1.49 0.00 1.01 -1.23 -4.98 116.67 105.54 1pun s ASP 26 Ca 0.00 0.22 -0.06 0.00 0.71 0.00 0.00 52.55 53.42 1pun s ASP 26 Cb 0.00 0.21 0.01 0.00 1.01 0.00 0.00 42.92 44.16 1pun s ASP 26 CO 0.00 -0.07 0.80 0.00 0.21 0.00 0.00 175.17 176.11 1pun n ALA 27 N 1.31 -1.09 -3.20 5.23 0.00 -1.26 -4.97 120.51 116.52 1pun n ALA 27 Ca -0.08 0.32 0.00 0.00 0.00 0.00 0.00 53.44 53.68 1pun n ALA 27 Cb 0.57 -4.41 0.00 0.00 0.00 0.00 0.00 19.45 15.61 1pun n ALA 27 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 1pun n HIS 28 N -4.67 0.00 -1.56 0.00 -0.00 -1.26 -5.04 115.22 102.69 1pun n HIS 28 Ca -0.07 0.00 -0.14 0.00 0.46 0.00 0.00 57.72 57.98 1pun n HIS 28 Cb 0.60 0.00 -0.08 0.00 -0.12 0.00 0.00 29.99 30.38 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 0.00 0.51 0.16 1.57 2.81 -1.26 -4.72 117.12 116.20 1pun n MET 29 Ca 0.00 -0.82 0.13 0.00 -1.81 0.00 0.00 57.70 55.20 1pun n MET 29 Cb 0.00 -3.53 0.50 0.00 -0.71 0.00 0.00 33.22 29.48 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 12.56 1.00 -0.71 3.04 0.00 -1.91 -2.96 119.26 130.27 1pun h ALA 30 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 54.91 54.57 1pun h ALA 30 Cb 1.01 0.00 -0.20 0.00 0.00 0.00 0.00 17.79 18.60 1pun h ALA 30 CO 1.04 0.00 0.43 -1.71 0.00 0.00 0.00 179.25 179.01 1pun n ASN 31 N -2.48 3.73 -0.91 0.00 5.15 -1.24 -4.21 115.26 115.30 1pun n ASN 31 Ca 0.03 -3.15 0.01 0.00 -0.60 0.00 0.00 54.58 50.87 1pun n ASN 31 Cb 0.30 -0.74 0.21 0.00 -0.53 0.00 0.00 39.78 39.02 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 -0.58 1.97 -0.51 1.20 5.02 -0.84 -0.79 118.16 123.64 1pun n LYS 32 Ca 0.42 -3.06 -0.23 0.00 -2.02 0.00 0.00 58.31 53.41 1pun n LYS 32 Cb 1.34 -1.76 -0.04 0.00 -0.02 0.00 0.00 35.03 34.55 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 -1.03 2.24 0.00 -0.35 0.00 0.41 -4.62 117.00 113.65 1pun n LEU 33 Ca 0.27 -1.94 -0.06 0.00 0.00 0.00 0.00 56.01 54.28 1pun n LEU 33 Cb 0.92 -0.77 -0.00 0.00 0.00 0.00 0.00 43.42 43.57 1pun n LEU 33 CO 0.13 -0.76 0.01 1.21 0.00 0.00 0.00 177.39 177.98 1pun n GLU 34 N 5.80 1.36 -4.50 1.96 2.13 -1.26 -4.14 120.64 121.99 1pun n GLU 34 Ca 0.31 -0.72 -0.25 0.00 0.66 0.00 0.00 57.16 57.16 1pun n GLU 34 Cb 0.20 0.09 -0.10 0.00 0.27 0.00 0.00 31.44 31.89 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 -0.62 2.37 1.07 4.31 0.40 -1.26 -2.05 117.98 122.20 1pun s PHE 35 Ca 0.06 -0.42 -0.20 0.00 -0.60 0.00 0.00 56.93 55.77 1pun s PHE 35 Cb -0.00 -1.22 0.03 0.00 0.51 0.00 0.00 43.02 42.33 1pun s PHE 35 CO 0.04 0.64 -0.29 -0.35 0.70 0.00 0.00 175.22 175.95 1pun n PRO 36 N -0.73 -1.06 0.00 0.24 -0.04 -1.24 -4.59 135.00 127.58 1pun n PRO 36 Ca -0.05 -0.29 0.00 0.00 -0.04 0.00 0.00 63.50 63.12 1pun n PRO 36 Cb 0.62 -1.55 0.00 0.00 -0.04 0.00 0.00 33.50 32.53 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 2.32 0.84 2.86 0.55 0.00 -1.25 -1.72 105.19 108.80 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 -1.77 0.86 0.00 -0.02 0.00 -1.24 -3.20 107.32 101.96 1pun s GLY 38 Ca 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 44.72 44.02 1pun s GLY 38 CO 0.00 1.00 0.00 1.17 0.00 0.00 0.00 173.10 175.27 1pun n LYS 39 N 4.93 0.00 0.08 2.90 4.81 -1.26 -5.01 118.16 124.61 1pun n LYS 39 Ca -0.11 0.00 -0.07 0.00 -0.87 0.00 0.00 58.31 57.26 1pun n LYS 39 Cb 0.48 0.00 0.06 0.00 0.02 0.00 0.00 35.03 35.60 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 1.42 0.00 3.15 3.07 -1.82 -3.37 117.51 119.95 1pun h ILE 40 Ca 0.00 -2.20 0.00 0.00 1.55 0.00 0.00 64.86 64.21 1pun h ILE 40 Cb 0.00 2.16 0.00 0.00 -0.27 0.00 0.00 36.82 38.71 1pun h ILE 40 CO 0.00 0.65 0.00 -1.84 -1.05 0.00 0.00 178.15 175.91 1pun n GLU 41 N -3.80 0.00 0.00 0.16 0.28 -1.24 -4.41 120.64 111.62 1pun n GLU 41 Ca -0.03 0.25 0.00 0.00 -0.16 0.00 0.00 57.16 57.22 1pun n GLU 41 Cb 0.69 -0.78 0.00 0.00 1.43 0.00 0.00 31.44 32.78 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 -0.53 0.00 -0.61 3.44 2.81 -1.26 -2.53 117.12 118.43 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 0.21 0.00 3.03 0.00 -1.26 -5.10 105.19 102.07 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 1.69 -3.65 1.61 1.02 -1.05 -5.08 120.64 115.19 1pun n GLU 44 Ca -0.10 0.00 -0.26 0.00 -0.02 0.00 0.00 57.16 56.77 1pun n GLU 44 Cb 0.43 0.00 -0.03 0.00 -0.02 0.00 0.00 31.44 31.82 1pun n GLU 44 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 1pun s THR 45 N 0.97 5.18 0.58 2.62 2.01 -1.26 -4.75 115.64 120.99 1pun s THR 45 Ca 0.00 -0.43 0.34 0.00 0.31 0.00 0.00 61.69 61.92 1pun s THR 45 Cb 0.00 -3.77 0.50 0.00 0.01 0.00 0.00 72.50 69.24 1pun s THR 45 CO 0.00 -0.27 1.55 1.55 -0.69 0.00 0.00 174.62 176.76 1pun h PRO 46 N 1.67 0.00 0.00 4.92 0.13 -1.97 0.73 132.00 137.48 1pun h PRO 46 Ca -0.49 0.00 -0.34 0.00 -0.87 0.00 0.00 66.00 64.30 1pun h PRO 46 Cb 1.20 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.28 1pun h PRO 46 CO 0.66 0.00 -2.20 0.39 -0.23 0.00 0.00 178.00 176.62 1pun n GLU 47 N -3.63 0.48 0.00 0.86 1.02 -1.26 -4.50 120.64 113.61 1pun n GLU 47 Ca 0.26 0.17 0.10 0.00 -0.02 0.00 0.00 57.16 57.67 1pun n GLU 47 Cb 1.45 -1.32 0.53 0.00 -0.02 0.00 0.00 31.44 32.08 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 -3.66 0.39 -0.06 3.49 6.02 -0.52 -2.27 117.38 120.77 1pun n GLN 48 Ca -0.40 0.07 -0.17 0.00 -0.01 0.00 0.00 57.00 56.49 1pun n GLN 48 Cb 0.83 -1.50 -0.13 0.00 1.02 0.00 0.00 30.24 30.46 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 3.04 0.07 -0.00 -1.58 0.00 0.20 -3.36 119.26 117.64 1pun h ALA 49 Ca 0.00 -0.74 -0.18 0.00 0.00 0.00 0.00 54.91 54.00 1pun h ALA 49 Cb 0.13 0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 1pun h ALA 49 CO 0.00 0.26 -0.81 -0.24 0.00 0.00 0.00 179.25 178.47 1pun h VAL 50 N -0.90 1.53 -0.96 0.00 3.04 -1.76 -3.19 116.25 114.01 1pun h VAL 50 Ca -0.12 -2.63 0.23 0.00 -1.01 0.00 0.00 66.70 63.17 1pun h VAL 50 Cb 1.18 2.44 -0.08 0.00 -2.01 0.00 0.00 31.29 32.82 1pun h VAL 50 CO -0.04 0.76 0.63 0.58 -1.01 0.00 0.00 177.57 178.49 1pun h VAL 51 N 0.05 0.62 0.13 1.51 2.07 -1.60 2.23 116.25 121.26 1pun h VAL 51 Ca -0.02 -0.14 -0.29 0.00 0.82 0.00 0.00 66.70 67.07 1pun h VAL 51 Cb 1.42 0.18 0.02 0.00 -1.52 0.00 0.00 31.29 31.38 1pun h VAL 51 CO 0.11 0.07 -1.24 -0.09 0.02 0.00 0.00 177.57 176.44 1pun h ARG 52 N 0.41 0.45 0.10 1.57 2.43 -1.69 -3.29 114.38 114.36 1pun h ARG 52 Ca 0.52 -0.66 -0.26 0.00 -0.81 0.00 0.00 59.98 58.77 1pun h ARG 52 Cb 1.30 0.23 0.00 0.00 -0.42 0.00 0.00 29.97 31.08 1pun h ARG 52 CO -0.22 1.29 -1.17 0.93 -1.51 0.00 0.00 179.97 179.30 1pun h GLU 53 N 0.17 0.30 -0.68 0.20 4.39 -1.14 -2.94 114.58 114.89 1pun h GLU 53 Ca -0.17 -0.46 0.15 0.00 0.34 0.00 0.00 59.36 59.22 1pun h GLU 53 Cb 1.93 0.16 -0.12 0.00 -0.10 0.00 0.00 28.75 30.62 1pun h GLU 53 CO 0.22 1.19 -0.05 1.25 -1.16 0.00 0.00 179.01 180.46 1pun h LEU 54 N 0.11 -0.41 -0.33 1.33 5.85 0.35 1.82 115.31 124.03 1pun h LEU 54 Ca -0.12 0.18 -0.15 0.00 0.84 0.00 0.00 57.88 58.63 1pun h LEU 54 Cb 1.87 0.34 -0.02 0.00 0.37 0.00 0.00 40.66 43.23 1pun h LEU 54 CO 0.19 -0.17 -0.71 -0.61 -0.34 0.00 0.00 178.44 176.80 1pun h GLN 55 N 0.07 0.00 0.00 1.25 4.15 -1.64 -1.83 115.11 117.11 1pun h GLN 55 Ca 0.35 0.00 -0.05 0.00 0.77 0.00 0.00 58.65 59.72 1pun h GLN 55 Cb 0.58 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.27 1pun h GLN 55 CO -0.63 0.71 -0.25 1.49 -1.93 0.00 0.00 178.83 178.23 1pun h GLU 56 N 0.00 0.00 -0.29 1.69 4.81 0.32 1.43 114.58 122.53 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 1.40 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.78 1pun h GLU 56 CO 0.09 0.25 0.00 0.39 -0.73 0.00 0.00 179.01 179.01 1pun n GLU 57 N -3.44 2.19 0.00 1.92 4.71 0.56 0.86 120.64 127.43 1pun n GLU 57 Ca -0.00 -1.90 0.00 0.00 -0.01 0.00 0.00 57.16 55.24 1pun n GLU 57 Cb 0.43 -1.32 0.00 0.00 -1.01 0.00 0.00 31.44 29.54 1pun n GLU 57 CO 0.00 0.00 0.00 1.55 0.09 0.00 0.00 177.13 178.77 1pun n VAL 58 N 0.80 0.00 0.00 2.62 3.14 -0.70 -4.05 118.33 120.14 1pun n VAL 58 Ca 0.13 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.51 1pun n VAL 58 Cb 0.43 -0.47 0.00 0.00 -1.06 0.00 0.00 33.84 32.75 1pun n VAL 58 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1pun n GLY 59 N 2.06 0.52 1.67 7.55 0.00 0.49 0.13 105.19 117.60 1pun n GLY 59 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.90 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 -3.67 -0.61 -6.64 -1.26 -4.85 119.36 102.33 1pun n ILE 60 Ca 0.00 -0.51 -0.37 0.00 -1.77 0.00 0.00 62.75 60.09 1pun n ILE 60 Cb 0.00 -1.57 -0.08 0.00 -1.44 0.00 0.00 39.64 36.55 1pun n ILE 60 CO 0.00 0.00 0.00 0.42 -1.77 0.00 0.00 176.55 175.20 1pun s THR 61 N -1.89 4.01 0.14 7.28 -4.23 -1.26 -4.99 115.64 114.69 1pun s THR 61 Ca 0.31 -3.08 0.07 0.00 -1.18 0.00 0.00 61.69 57.81 1pun s THR 61 Cb -0.01 -3.57 -0.04 0.00 1.34 0.00 0.00 72.50 70.22 1pun s THR 61 CO 0.22 -0.93 -0.06 -2.16 -0.54 0.00 0.00 174.62 171.15 1pun s PRO 62 N -0.28 2.24 -1.23 3.99 0.04 -1.26 -3.18 135.00 135.33 1pun s PRO 62 Ca 0.19 -1.07 -0.21 0.00 0.04 0.00 0.00 61.00 59.95 1pun s PRO 62 Cb -0.17 -2.32 -0.01 0.00 0.04 0.00 0.00 34.50 32.04 1pun s PRO 62 CO -0.05 0.48 1.83 -0.65 0.04 0.00 0.00 177.00 178.65 1pun s GLN 63 N -2.54 3.20 -0.07 4.56 -0.21 0.28 -4.85 119.66 120.03 1pun s GLN 63 Ca 0.24 -1.52 0.03 0.00 0.02 0.00 0.00 55.36 54.13 1pun s GLN 63 Cb -0.10 -5.38 0.01 0.00 1.00 0.00 0.00 33.01 28.54 1pun s GLN 63 CO 0.16 -3.15 -0.14 -1.58 -2.12 0.00 0.00 175.29 168.46 1pun s HIS 64 N 7.78 1.61 -1.65 0.91 2.46 -1.22 0.15 115.29 125.33 1pun s HIS 64 Ca 0.61 -0.59 0.00 0.00 0.47 0.00 0.00 55.06 55.55 1pun s HIS 64 Cb 0.01 -1.15 0.00 0.00 -0.13 0.00 0.00 32.58 31.31 1pun s HIS 64 CO 0.10 -0.28 0.00 0.34 -2.47 0.00 0.00 174.74 172.43 1pun n PHE 65 N 3.70 0.00 -0.56 3.88 7.35 -1.25 -4.93 117.46 125.64 1pun n PHE 65 Ca -0.22 0.00 0.07 0.00 -0.76 0.00 0.00 57.45 56.54 1pun n PHE 65 Cb 0.52 0.00 -0.03 0.00 0.35 0.00 0.00 39.48 40.32 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 0.89 -3.18 -4.02 -2.13 7.64 -1.26 -3.06 113.62 108.50 1pun n SER 66 Ca 0.00 0.51 -0.30 0.00 1.01 0.00 0.00 58.87 60.09 1pun n SER 66 Cb 0.00 -1.90 -0.16 0.00 -1.01 0.00 0.00 64.21 61.13 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 -5.49 1.67 0.09 -3.43 0.05 -1.26 0.17 118.68 110.49 1pun s LEU 67 Ca 0.00 -0.48 -0.10 0.00 0.05 0.00 0.00 54.13 53.60 1pun s LEU 67 Cb 0.00 -1.17 -0.19 0.00 -2.05 0.00 0.00 46.19 42.78 1pun s LEU 67 CO 0.00 -0.06 1.22 0.15 -0.55 0.00 0.00 176.35 177.11 1pun h PHE 68 N 8.04 0.84 -1.85 3.48 3.04 -1.35 -3.42 116.94 125.73 1pun h PHE 68 Ca -0.38 -0.48 0.23 0.00 3.98 0.00 0.00 57.97 61.33 1pun h PHE 68 Cb 1.14 -0.09 -0.13 0.00 2.56 0.00 0.00 35.95 39.43 1pun h PHE 68 CO 0.47 1.31 0.67 -2.00 -2.02 0.00 0.00 178.31 176.75 1pun s GLU 69 N -3.21 0.68 -0.06 1.11 2.12 -1.20 -5.02 118.70 113.13 1pun s GLU 69 Ca -0.08 -0.34 -0.03 0.00 0.36 0.00 0.00 54.97 54.88 1pun s GLU 69 Cb 0.07 0.25 0.03 0.00 0.26 0.00 0.00 34.13 34.75 1pun s GLU 69 CO 0.90 -0.31 0.14 -1.59 -0.54 0.00 0.00 175.26 173.86 1pun s LYS 70 N -2.79 0.11 -0.33 4.30 -2.85 -1.26 0.14 119.74 117.06 1pun s LYS 70 Ca 0.11 0.30 -0.12 0.00 -1.00 0.00 0.00 55.97 55.26 1pun s LYS 70 Cb 0.01 -0.09 -0.02 0.00 -2.06 0.00 0.00 37.83 35.67 1pun s LYS 70 CO -0.03 -0.11 0.22 -1.17 0.10 0.00 0.00 175.35 174.35 1pun s LEU 71 N 0.78 4.40 -0.31 2.77 2.96 0.65 -4.92 118.68 125.00 1pun s LEU 71 Ca -0.06 -0.43 -0.01 0.00 -0.22 0.00 0.00 54.13 53.42 1pun s LEU 71 Cb -0.08 -2.11 0.06 0.00 0.50 0.00 0.00 46.19 44.57 1pun s LEU 71 CO -0.04 -0.22 0.02 -0.70 -1.32 0.00 0.00 176.35 174.10 1pun s GLU 72 N 1.70 2.27 -0.07 1.98 2.12 -1.26 -0.41 118.70 125.02 1pun s GLU 72 Ca 0.06 -1.41 -0.03 0.00 0.36 0.00 0.00 54.97 53.95 1pun s GLU 72 Cb -0.17 -3.21 0.04 0.00 0.26 0.00 0.00 34.13 31.05 1pun s GLU 72 CO 0.10 -0.71 0.14 -0.47 -0.54 0.00 0.00 175.26 173.78 1pun s TYR 73 N 1.19 -0.15 -0.27 5.30 5.04 -1.02 -5.06 117.35 122.37 1pun s TYR 73 Ca -0.02 0.48 0.03 0.00 -2.44 0.00 0.00 57.07 55.11 1pun s TYR 73 Cb -0.20 -0.16 0.07 0.00 0.35 0.00 0.00 41.96 42.02 1pun s TYR 73 CO -0.03 -0.19 -0.06 -1.83 -1.34 0.00 0.00 175.55 172.10 1pun s GLU 74 N 1.51 1.90 0.81 4.97 -1.05 -1.26 -1.39 118.70 124.18 1pun s GLU 74 Ca -0.05 -1.35 -0.11 0.00 -0.15 0.00 0.00 54.97 53.30 1pun s GLU 74 Cb -0.12 -2.85 0.07 0.00 -0.44 0.00 0.00 34.13 30.80 1pun s GLU 74 CO -0.06 -0.66 1.09 -0.06 0.95 0.00 0.00 175.26 176.52 1pun s PHE 75 N 1.15 2.70 -0.66 4.83 0.40 -0.76 -4.75 117.98 120.90 1pun s PHE 75 Ca -0.04 1.26 -0.14 0.00 -0.60 0.00 0.00 56.93 57.42 1pun s PHE 75 Cb -0.19 -3.09 -0.17 0.00 0.51 0.00 0.00 43.02 40.08 1pun s PHE 75 CO -0.06 -1.86 1.81 -0.35 0.70 0.00 0.00 175.22 175.46 1pun n PRO 76 N -3.52 0.12 -0.57 0.24 -0.04 -1.26 0.22 135.00 130.19 1pun n PRO 76 Ca 0.07 -0.59 0.00 0.00 -0.04 0.00 0.00 63.50 62.94 1pun n PRO 76 Cb 0.55 -2.25 0.00 0.00 -0.04 0.00 0.00 33.50 31.76 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 11.34 -0.47 -4.05 3.54 2.03 -1.26 -5.09 116.55 122.58 1pun n ASP 77 Ca 0.35 0.00 -0.11 0.00 0.52 0.00 0.00 54.79 55.55 1pun n ASP 77 Cb 0.40 -0.16 -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 -1.67 0.51 -0.23 -0.67 6.06 0.59 -3.50 118.95 120.05 1pun s ARG 78 Ca 0.00 -0.84 -0.03 0.00 -2.50 0.00 0.00 55.73 52.36 1pun s ARG 78 Cb 0.00 -0.10 0.11 0.00 0.06 0.00 0.00 34.95 35.01 1pun s ARG 78 CO 0.00 -0.01 0.26 -1.58 -2.50 0.00 0.00 175.30 171.47 1pun s HIS 79 N -1.97 -0.37 -0.06 5.12 2.46 0.35 -1.83 115.29 118.99 1pun s HIS 79 Ca -0.07 0.19 0.05 0.00 0.47 0.00 0.00 55.06 55.70 1pun s HIS 79 Cb -0.06 -0.35 -0.02 0.00 -0.13 0.00 0.00 32.58 32.03 1pun s HIS 79 CO -0.02 -0.69 -0.21 -1.50 -2.47 0.00 0.00 174.74 169.85 1pun s ILE 80 N 2.36 2.41 -0.09 0.89 2.07 -0.48 0.89 121.20 129.24 1pun s ILE 80 Ca 0.08 -0.94 -0.01 0.00 -1.41 0.00 0.00 60.65 58.37 1pun s ILE 80 Cb -0.15 -1.91 0.03 0.00 0.13 0.00 0.00 42.46 40.56 1pun s ILE 80 CO -0.18 0.57 -0.00 0.42 -1.91 0.00 0.00 174.94 173.84 1pun s THR 81 N -0.25 0.47 -0.24 4.00 -4.23 -0.79 -2.45 115.64 112.15 1pun s THR 81 Ca -0.00 -0.03 0.01 0.00 -1.18 0.00 0.00 61.69 60.49 1pun s THR 81 Cb -0.13 -0.67 0.04 0.00 1.34 0.00 0.00 72.50 73.08 1pun s THR 81 CO 0.03 0.20 -0.11 -0.76 -0.54 0.00 0.00 174.62 173.44 1pun s LEU 82 N 1.93 3.09 -0.25 4.79 1.43 0.45 0.14 118.68 130.26 1pun s LEU 82 Ca 0.04 -1.06 -0.09 0.00 -1.03 0.00 0.00 54.13 52.00 1pun s LEU 82 Cb -0.13 -1.58 -0.04 0.00 0.03 0.00 0.00 46.19 44.47 1pun s LEU 82 CO -0.06 -0.13 0.11 0.26 0.23 0.00 0.00 176.35 176.76 1pun s TRP 83 N 1.22 3.17 -0.26 0.29 0.52 0.66 0.24 118.94 124.78 1pun s TRP 83 Ca -0.03 -0.13 -0.14 0.00 0.02 0.00 0.00 56.10 55.83 1pun s TRP 83 Cb -0.17 -2.26 -0.04 0.00 -1.15 0.00 0.00 33.47 29.85 1pun s TRP 83 CO -0.06 -0.18 0.31 -0.06 0.02 0.00 0.00 176.95 176.98 1pun s PHE 84 N 1.40 3.27 -0.38 -1.98 0.40 0.37 0.83 117.98 121.89 1pun s PHE 84 Ca 0.06 0.36 -0.16 0.00 -0.60 0.00 0.00 56.93 56.59 1pun s PHE 84 Cb -0.15 -2.49 0.00 0.00 0.51 0.00 0.00 43.02 40.90 1pun s PHE 84 CO 0.05 -0.15 0.37 -1.58 0.70 0.00 0.00 175.22 174.61 1pun s TRP 85 N 1.78 3.20 -0.73 0.36 0.52 0.27 -0.99 118.94 123.36 1pun s TRP 85 Ca 0.13 -0.24 -0.26 0.00 0.02 0.00 0.00 56.10 55.74 1pun s TRP 85 Cb -0.15 -2.71 0.00 0.00 -1.15 0.00 0.00 33.47 29.45 1pun s TRP 85 CO 0.09 -0.54 1.61 -1.17 0.02 0.00 0.00 176.95 176.96 1pun s LEU 86 N 1.98 3.25 0.40 2.99 2.96 0.46 -3.43 118.68 127.28 1pun s LEU 86 Ca 0.10 -0.22 -0.24 0.00 -0.22 0.00 0.00 54.13 53.55 1pun s LEU 86 Cb -0.17 -2.55 -0.09 0.00 0.50 0.00 0.00 46.19 43.88 1pun s LEU 86 CO 0.12 -2.13 1.05 -0.69 -1.32 0.00 0.00 176.35 173.38 1pun s VAL 87 N 7.53 3.70 -0.09 1.68 1.01 -1.17 -3.94 120.40 129.11 1pun s VAL 87 Ca 0.53 1.29 0.02 0.00 0.00 0.00 0.00 61.98 63.83 1pun s VAL 87 Cb -0.09 -3.66 -0.07 0.00 0.00 0.00 0.00 36.38 32.55 1pun s VAL 87 CO 0.14 0.00 -0.06 -0.62 0.00 0.00 0.00 175.10 174.56 1pun n GLU 88 N -0.10 0.88 -3.67 2.72 1.02 -0.80 -3.85 120.64 116.84 1pun n GLU 88 Ca 0.05 0.04 -0.07 0.00 -0.02 0.00 0.00 57.16 57.16 1pun n GLU 88 Cb 0.50 -1.20 -0.02 0.00 -0.02 0.00 0.00 31.44 30.70 1pun n GLU 88 CO 0.00 0.00 0.00 -0.98 1.18 0.00 0.00 177.13 177.33 1pun s ARG 89 N -2.20 1.34 -0.10 3.49 3.03 0.40 -3.96 118.95 120.95 1pun s ARG 89 Ca -0.11 -0.66 -0.06 0.00 2.03 0.00 0.00 55.73 56.94 1pun s ARG 89 Cb 0.03 0.51 0.04 0.00 -1.03 0.00 0.00 34.95 34.50 1pun s ARG 89 CO 0.25 -0.60 0.24 1.67 -1.13 0.00 0.00 175.30 175.73 1pun s TRP 90 N -3.57 -0.31 0.32 5.89 -2.14 -1.22 0.10 118.94 118.02 1pun s TRP 90 Ca 0.08 0.74 -0.15 0.00 2.66 0.00 0.00 56.10 59.42 1pun s TRP 90 Cb -0.03 0.05 -0.09 0.00 -3.10 0.00 0.00 33.47 30.30 1pun s TRP 90 CO -0.02 -0.21 0.74 -1.21 -2.66 0.00 0.00 176.95 173.60 1pun s GLU 91 N 1.03 4.02 7.82 3.25 2.02 -1.19 -4.85 118.70 130.80 1pun s GLU 91 Ca -0.07 0.69 0.00 0.00 0.02 0.00 0.00 54.97 55.61 1pun s GLU 91 Cb -0.09 -2.43 0.00 0.00 0.10 0.00 0.00 34.13 31.71 1pun s GLU 91 CO -0.07 0.15 0.00 0.41 0.02 0.00 0.00 175.26 175.78 1pun n GLY 92 N -0.35 3.53 3.14 -1.39 0.00 -1.26 -4.56 105.19 104.29 1pun n GLY 92 Ca 0.04 -0.08 -0.25 0.00 0.00 0.00 0.00 46.02 45.73 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 1.48 0.01 1.61 2.02 -1.26 -5.12 118.70 117.44 1pun s GLU 93 Ca 0.00 -0.58 -0.30 0.00 0.02 0.00 0.00 54.97 54.11 1pun s GLU 93 Cb 0.00 -1.37 -0.04 0.00 0.10 0.00 0.00 34.13 32.82 1pun s GLU 93 CO 0.00 0.30 1.14 -2.14 0.02 0.00 0.00 175.26 174.58 1pun s PRO 94 N -0.20 4.45 0.14 0.39 0.02 -1.26 -4.69 135.00 133.86 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 -0.08 -3.43 0.00 0.00 0.02 0.00 0.00 34.50 31.00 1pun s PRO 94 CO 0.00 -0.25 0.00 -2.67 -0.33 0.00 0.00 177.00 173.75 1pun n TRP 95 N 4.26 -1.12 0.00 6.54 4.27 -0.63 -5.04 117.44 125.71 1pun n TRP 95 Ca 0.09 0.20 0.00 0.00 -3.89 0.00 0.00 57.50 53.89 1pun n TRP 95 Cb 0.48 0.39 0.00 0.00 -1.36 0.00 0.00 31.31 30.82 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 2.11 2.17 0.00 -1.67 0.00 0.34 -4.26 105.19 103.87 1pun n GLY 96 Ca 0.00 0.43 0.00 0.00 0.00 0.00 0.00 46.02 46.45 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 6.26 0.00 -0.07 1.61 3.00 0.25 -4.70 118.16 124.51 1pun n LYS 97 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 58.31 58.23 1pun n LYS 97 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 35.03 35.02 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 0.21 0.00 1.64 4.11 -1.74 -3.44 114.58 115.35 1pun h GLU 98 Ca 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.42 1pun h GLU 98 Cb 0.00 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.20 1pun h GLU 98 CO 0.00 0.14 0.00 0.41 0.07 0.00 0.00 179.01 179.63 1pun n GLY 99 N -1.19 4.38 2.90 1.06 0.00 -1.26 -4.97 105.19 106.11 1pun n GLY 99 Ca -0.01 -0.85 -0.30 0.00 0.00 0.00 0.00 46.02 44.86 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 1.22 0.42 1.61 -0.21 -1.26 -5.06 119.66 116.37 1pun s GLN 100 Ca 0.00 -1.45 -0.22 0.00 0.02 0.00 0.00 55.36 53.71 1pun s GLN 100 Cb 0.00 -2.66 -0.14 0.00 1.00 0.00 0.00 33.01 31.21 1pun s GLN 100 CO 0.00 -0.91 0.38 -2.30 -2.12 0.00 0.00 175.29 170.34 1pun n PRO 101 N 4.53 0.34 -4.40 2.91 -0.02 -1.26 -4.40 135.00 132.71 1pun n PRO 101 Ca -0.01 0.13 -0.22 0.00 -2.02 0.00 0.00 63.50 61.38 1pun n PRO 101 Cb 0.42 -1.32 -0.08 0.00 -0.02 0.00 0.00 33.50 32.50 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 -0.98 2.36 0.08 -1.23 0.00 -1.26 -3.51 107.32 102.78 1pun s GLY 102 Ca 0.62 -1.62 0.06 0.00 0.00 0.00 0.00 44.72 43.77 1pun s GLY 102 CO 0.60 -1.66 -0.16 -0.54 0.00 0.00 0.00 173.10 171.34 1pun s GLU 103 N -3.68 0.90 -0.34 2.90 0.41 -0.91 -4.85 118.70 113.13 1pun s GLU 103 Ca 0.32 -1.01 -0.28 0.00 -0.41 0.00 0.00 54.97 53.59 1pun s GLU 103 Cb 0.03 -0.96 -0.04 0.00 -1.78 0.00 0.00 34.13 31.38 1pun s GLU 103 CO 0.19 0.21 2.14 -1.58 -0.49 0.00 0.00 175.26 175.73 1pun s TRP 104 N -1.29 1.33 0.32 1.61 0.51 -1.26 -2.86 118.94 117.30 1pun s TRP 104 Ca 0.00 0.82 0.10 0.00 -2.12 0.00 0.00 56.10 54.90 1pun s TRP 104 Cb -0.10 -3.91 -0.06 0.00 -0.81 0.00 0.00 33.47 28.60 1pun s TRP 104 CO 0.03 -3.32 -0.13 0.00 -0.51 0.00 0.00 176.95 173.01 1pun s MET 105 N 6.69 1.75 -0.23 4.98 0.23 -1.13 -4.85 119.30 126.74 1pun s MET 105 Ca 0.92 -1.87 -0.29 0.00 -1.03 0.00 0.00 55.69 53.43 1pun s MET 105 Cb -0.25 -1.70 0.01 0.00 -1.53 0.00 0.00 34.83 31.36 1pun s MET 105 CO 0.31 0.20 1.09 -1.54 -2.03 0.00 0.00 175.02 173.06 1pun s SER 106 N -3.56 7.03 0.47 -1.18 1.04 -1.26 0.16 113.70 116.40 1pun s SER 106 Ca 0.31 1.38 0.31 0.00 0.48 0.00 0.00 55.95 58.43 1pun s SER 106 Cb -0.00 -2.54 1.34 0.00 0.10 0.00 0.00 66.02 64.91 1pun s SER 106 CO 0.16 -0.73 1.93 0.25 0.98 0.00 0.00 173.24 175.82 1pun h LEU 107 N 9.65 0.00 -0.77 2.42 7.12 -1.87 -3.11 115.31 128.75 1pun h LEU 107 Ca -0.21 0.00 0.00 0.00 0.13 0.00 0.00 57.88 57.80 1pun h LEU 107 Cb 1.07 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.20 1pun h LEU 107 CO 0.99 0.00 0.16 0.52 -0.13 0.00 0.00 178.44 179.98 1pun n VAL 108 N -2.83 1.01 -2.58 1.05 0.31 -1.26 -1.94 118.33 112.09 1pun n VAL 108 Ca 0.01 0.67 -0.18 0.00 -0.01 0.00 0.00 64.34 64.82 1pun n VAL 108 Cb 0.26 -1.67 0.01 0.00 -0.91 0.00 0.00 33.84 31.53 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 -1.31 3.80 3.72 2.92 0.00 -1.17 -5.08 105.19 108.06 1pun n GLY 109 Ca -0.01 -2.04 -0.42 0.00 0.00 0.00 0.00 46.02 43.55 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 -3.32 4.37 -0.15 0.99 2.96 -0.82 -5.00 118.68 117.71 1pun s LEU 110 Ca 0.38 2.76 0.01 0.00 -0.22 0.00 0.00 54.13 57.06 1pun s LEU 110 Cb 0.43 -3.60 0.02 0.00 0.50 0.00 0.00 46.19 43.54 1pun s LEU 110 CO -0.08 -0.90 -0.16 0.20 -1.32 0.00 0.00 176.35 174.09 1pun s ASN 111 N 1.09 2.78 0.29 3.68 0.01 -1.26 -4.81 114.94 116.71 1pun s ASN 111 Ca 0.71 -0.52 0.25 0.00 -0.71 0.00 0.00 52.86 52.60 1pun s ASN 111 Cb -0.47 -1.25 0.96 0.00 0.41 0.00 0.00 41.25 40.90 1pun s ASN 111 CO 0.33 -0.02 1.75 0.00 -1.51 0.00 0.00 177.10 177.65 1pun h ALA 112 N 7.88 1.00 -0.17 0.60 0.00 -1.92 -2.85 119.26 123.79 1pun h ALA 112 Ca -0.38 0.00 -0.21 0.00 0.00 0.00 0.00 54.91 54.32 1pun h ALA 112 Cb 1.15 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.94 1pun h ALA 112 CO 0.55 0.00 -0.70 0.38 0.00 0.00 0.00 179.25 179.48 1pun h ASP 113 N 0.00 0.90 1.28 0.00 2.03 -1.96 -3.24 116.42 115.43 1pun h ASP 113 Ca 0.00 -0.61 -0.13 0.00 -0.73 0.00 0.00 57.03 55.55 1pun h ASP 113 Cb 0.49 -0.27 -0.02 0.00 -0.83 0.00 0.00 39.33 38.70 1pun h ASP 113 CO 0.00 1.37 -0.74 0.44 -1.03 0.00 0.00 179.24 179.28 1pun h ASP 114 N 0.50 0.00 -3.15 4.15 5.19 -1.84 -3.44 116.42 117.83 1pun h ASP 114 Ca -0.04 0.00 -0.46 0.00 -0.62 0.00 0.00 57.03 55.91 1pun h ASP 114 Cb 1.33 0.00 0.04 0.00 0.18 0.00 0.00 39.33 40.88 1pun h ASP 114 CO 0.15 0.59 0.04 0.72 -3.12 0.00 0.00 179.24 177.61 1pun s PHE 115 N -2.91 3.19 0.16 4.55 -0.71 -1.09 -0.44 117.98 120.73 1pun s PHE 115 Ca 0.02 0.39 -0.31 0.00 -1.04 0.00 0.00 56.93 55.99 1pun s PHE 115 Cb 0.08 -2.56 -0.11 0.00 -1.21 0.00 0.00 43.02 39.22 1pun s PHE 115 CO 0.77 -0.64 1.73 -1.25 -1.34 0.00 0.00 175.22 174.49 1pun s PRO 116 N -4.78 4.15 0.30 1.99 0.04 0.03 -4.58 135.00 132.14 1pun s PRO 116 Ca 0.52 2.54 0.23 0.00 0.04 0.00 0.00 61.00 64.33 1pun s PRO 116 Cb -0.10 -3.31 1.08 0.00 0.04 0.00 0.00 34.50 32.21 1pun s PRO 116 CO 0.41 -0.76 1.70 -0.35 0.04 0.00 0.00 177.00 178.05 1pun n PRO 117 N 4.71 0.18 0.25 0.56 -0.04 -1.26 -2.16 135.00 137.23 1pun n PRO 117 Ca 0.16 0.52 0.17 0.00 -0.04 0.00 0.00 63.50 64.31 1pun n PRO 117 Cb 0.37 -1.92 0.76 0.00 -0.04 0.00 0.00 33.50 32.66 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 2.15 1.00 -0.23 0.55 0.00 -1.95 -2.14 119.26 118.63 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 0.21 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.00 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 -2.80 2.79 -0.26 0.00 3.02 -0.92 -4.70 115.26 112.39 1pun n ASN 119 Ca -0.00 -2.19 0.06 0.00 -0.03 0.00 0.00 54.58 52.43 1pun n ASN 119 Cb 0.20 -0.22 0.31 0.00 -0.61 0.00 0.00 39.78 39.45 1pun n ASN 119 CO 0.00 0.00 0.00 -0.33 -2.62 0.00 0.00 177.26 174.31 1pun h GLU 120 N 1.39 0.84 -0.88 3.52 5.08 -1.48 -3.03 114.58 120.02 1pun h GLU 120 Ca 0.00 -0.05 0.23 0.00 -1.00 0.00 0.00 59.36 58.54 1pun h GLU 120 Cb 0.78 -0.19 -0.15 0.00 0.50 0.00 0.00 28.75 29.69 1pun h GLU 120 CO 0.03 0.56 0.15 -1.35 -1.00 0.00 0.00 179.01 177.40 1pun h PRO 121 N 0.87 0.14 0.01 2.33 0.11 -1.84 1.92 132.00 135.54 1pun h PRO 121 Ca 0.38 -0.01 -0.00 0.00 0.11 0.00 0.00 66.00 66.48 1pun h PRO 121 Cb 0.33 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 31.41 1pun h PRO 121 CO -0.15 0.09 -0.01 0.28 -0.21 0.00 0.00 178.00 178.01 1pun h VAL 122 N 0.14 0.91 0.00 3.15 2.07 -1.93 -3.34 116.25 117.25 1pun h VAL 122 Ca 0.54 -1.65 -0.03 0.00 0.82 0.00 0.00 66.70 66.39 1pun h VAL 122 Cb 1.09 1.71 -0.00 0.00 -1.52 0.00 0.00 31.29 32.57 1pun h VAL 122 CO -0.72 0.30 -0.12 0.40 0.02 0.00 0.00 177.57 177.46 1pun h ILE 123 N -0.99 0.78 -0.49 4.57 1.08 -1.49 -2.58 117.51 118.39 1pun h ILE 123 Ca -0.00 -0.47 0.08 0.00 -0.39 0.00 0.00 64.86 64.07 1pun h ILE 123 Cb 0.51 1.28 -0.06 0.00 -3.07 0.00 0.00 36.82 35.48 1pun h ILE 123 CO 0.00 0.12 0.14 0.00 -0.69 0.00 0.00 178.15 177.72 1pun h ALA 124 N 1.88 0.58 0.07 1.87 0.00 0.29 1.93 119.26 125.87 1pun h ALA 124 Ca -0.00 0.08 0.02 0.00 0.00 0.00 0.00 54.91 55.02 1pun h ALA 124 Cb 0.27 0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.11 1pun h ALA 124 CO 0.02 -0.27 -0.25 0.87 0.00 0.00 0.00 179.25 179.62 1pun h LYS 125 N 0.29 -0.41 0.08 0.00 1.79 -1.59 -1.56 116.57 115.17 1pun h LYS 125 Ca 0.24 0.03 -0.13 0.00 -2.18 0.00 0.00 60.65 58.61 1pun h LYS 125 Cb 0.29 0.09 0.01 0.00 -1.58 0.00 0.00 32.23 31.05 1pun h LYS 125 CO -0.28 -0.27 -0.56 1.25 -1.08 0.00 0.00 179.45 178.50 1pun h LEU 126 N -0.43 0.36 -1.00 2.94 5.85 -1.56 -3.34 115.31 118.14 1pun h LEU 126 Ca 0.04 -0.92 0.22 0.00 0.84 0.00 0.00 57.88 58.06 1pun h LEU 126 Cb 0.48 -0.12 -0.12 0.00 0.37 0.00 0.00 40.66 41.28 1pun h LEU 126 CO -0.18 1.25 0.59 0.50 -0.34 0.00 0.00 178.44 180.26 1pun h LYS 127 N -0.47 0.64 0.00 1.25 3.11 0.30 1.92 116.57 123.32 1pun h LYS 127 Ca -0.09 -0.04 0.00 0.00 -2.81 0.00 0.00 60.65 57.71 1pun h LYS 127 Cb 1.40 -0.14 0.00 0.00 -1.00 0.00 0.00 32.23 32.49 1pun h LYS 127 CO 0.11 0.42 0.00 -2.13 -2.81 0.00 0.00 179.45 175.04 1pun n ARG 128 N -4.84 0.01 -0.10 1.90 0.63 -0.59 -4.99 116.66 108.68 1pun n ARG 128 Ca 0.25 0.43 0.00 0.00 -0.92 0.00 0.00 57.85 57.61 1pun n ARG 128 Cb 0.66 -1.53 0.00 0.00 0.45 0.00 0.00 32.46 32.04 1pun n ARG 128 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40