#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 3.07 0.60 3.17 2.20 0.07 -4.95 119.74 123.90 1pun s LYS 2 Ca 0.00 -1.17 -0.12 0.00 -0.36 0.00 0.00 55.97 54.32 1pun s LYS 2 Cb 0.00 -4.19 -0.04 0.00 -1.51 0.00 0.00 37.83 32.09 1pun s LYS 2 CO 0.00 -1.35 1.02 -1.59 -0.36 0.00 0.00 175.35 173.07 1pun s LYS 3 N 2.50 3.60 -0.14 4.03 -2.85 -1.26 -3.25 119.74 122.38 1pun s LYS 3 Ca 0.12 0.84 -0.04 0.00 -1.00 0.00 0.00 55.97 55.88 1pun s LYS 3 Cb -0.22 -2.08 0.07 0.00 -2.06 0.00 0.00 37.83 33.53 1pun s LYS 3 CO 0.08 -0.56 0.24 -0.48 0.10 0.00 0.00 175.35 174.73 1pun s LEU 4 N -4.92 -0.25 0.12 2.77 0.05 0.59 -4.89 118.68 112.15 1pun s LEU 4 Ca 0.57 0.43 0.03 0.00 0.05 0.00 0.00 54.13 55.20 1pun s LEU 4 Cb -0.11 0.60 -0.04 0.00 -2.05 0.00 0.00 46.19 44.59 1pun s LEU 4 CO 0.48 -0.25 0.20 -1.10 -0.55 0.00 0.00 176.35 175.12 1pun s GLN 5 N 2.39 3.22 -0.10 1.48 -0.21 -1.26 -0.87 119.66 124.31 1pun s GLN 5 Ca 0.03 -0.64 -0.09 0.00 0.02 0.00 0.00 55.36 54.68 1pun s GLN 5 Cb -0.13 -2.87 0.03 0.00 1.00 0.00 0.00 33.01 31.04 1pun s GLN 5 CO -0.09 0.54 0.25 0.42 -2.12 0.00 0.00 175.29 174.30 1pun s ILE 6 N -1.64 -0.00 -0.02 1.08 1.09 0.20 -3.89 121.20 118.02 1pun s ILE 6 Ca 0.33 0.00 0.05 0.00 -1.10 0.00 0.00 60.65 59.93 1pun s ILE 6 Cb -0.11 -0.36 -0.01 0.00 -1.06 0.00 0.00 42.46 40.91 1pun s ILE 6 CO 0.26 0.00 -0.17 0.00 -0.10 0.00 0.00 174.94 174.93 1pun s ALA 7 N 0.17 1.45 0.07 9.38 0.00 -1.24 -0.21 121.76 131.37 1pun s ALA 7 Ca -0.00 -0.73 -0.06 0.00 0.00 0.00 0.00 51.96 51.17 1pun s ALA 7 Cb -0.02 -0.39 -0.02 0.00 0.00 0.00 0.00 23.12 22.69 1pun s ALA 7 CO 0.00 0.33 0.11 0.14 0.00 0.00 0.00 175.76 176.34 1pun s VAL 8 N -0.31 0.17 -0.02 0.00 -7.23 0.51 -3.68 120.40 109.84 1pun s VAL 8 Ca 0.04 -1.37 -0.18 0.00 -1.81 0.00 0.00 61.98 58.67 1pun s VAL 8 Cb -0.08 -1.34 0.03 0.00 0.56 0.00 0.00 36.38 35.56 1pun s VAL 8 CO -0.00 -0.76 0.37 -0.83 -0.31 0.00 0.00 175.10 173.58 1pun s GLY 9 N -2.78 -0.22 -0.24 2.32 0.00 -1.05 0.11 107.32 105.46 1pun s GLY 9 Ca 0.04 0.48 -0.16 0.00 0.00 0.00 0.00 44.72 45.09 1pun s GLY 9 CO -0.10 0.25 0.40 -0.26 0.00 0.00 0.00 173.10 173.39 1pun s ILE 10 N -1.35 5.17 -0.43 0.90 -4.36 -1.21 -3.77 121.20 116.15 1pun s ILE 10 Ca -0.13 0.67 -0.29 0.00 -0.26 0.00 0.00 60.65 60.64 1pun s ILE 10 Cb -0.04 -3.73 0.03 0.00 1.25 0.00 0.00 42.46 39.97 1pun s ILE 10 CO 0.05 0.19 1.13 -0.63 0.24 0.00 0.00 174.94 175.92 1pun s ILE 11 N 1.75 4.28 0.44 8.37 1.01 -1.26 -2.94 121.20 132.84 1pun s ILE 11 Ca 0.17 1.37 -0.18 0.00 0.00 0.00 0.00 60.65 62.01 1pun s ILE 11 Cb -0.15 -4.54 -0.10 0.00 0.01 0.00 0.00 42.46 37.68 1pun s ILE 11 CO 0.09 -0.85 0.92 -0.13 0.00 0.00 0.00 174.94 174.97 1pun s ARG 12 N 4.24 4.10 0.12 2.79 1.81 -1.24 -2.39 118.95 128.37 1pun s ARG 12 Ca 0.48 0.98 0.01 0.00 -1.72 0.00 0.00 55.73 55.48 1pun s ARG 12 Cb -0.09 -2.21 -0.00 0.00 -0.45 0.00 0.00 34.95 32.20 1pun s ARG 12 CO 0.27 -0.07 0.05 0.27 -0.68 0.00 0.00 175.30 175.13 1pun n ASN 13 N -0.90 0.98 0.13 0.23 6.94 -1.13 -3.12 115.26 118.39 1pun n ASN 13 Ca 0.06 -1.65 -0.13 0.00 -0.02 0.00 0.00 54.58 52.84 1pun n ASN 13 Cb 0.54 0.32 -0.06 0.00 -2.36 0.00 0.00 39.78 38.21 1pun n ASN 13 CO 0.00 0.00 0.00 -0.08 -1.03 0.00 0.00 177.26 176.15 1pun h GLU 14 N 0.00 -0.52 0.00 -3.83 4.81 -1.87 -1.94 114.58 111.22 1pun h GLU 14 Ca -0.09 0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.17 1pun h GLU 14 Cb 0.36 0.12 0.00 0.00 0.63 0.00 0.00 28.75 29.86 1pun h GLU 14 CO 0.15 -0.35 0.00 -1.71 -0.73 0.00 0.00 179.01 176.37 1pun n ASN 15 N -5.41 0.00 0.00 1.04 5.15 -1.26 -4.85 115.26 109.93 1pun n ASN 15 Ca -0.07 0.17 0.00 0.00 -0.60 0.00 0.00 54.58 54.08 1pun n ASN 15 Cb 0.32 -0.35 0.00 0.00 -0.53 0.00 0.00 39.78 39.22 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 -1.35 -2.08 -4.62 1.20 5.15 -0.73 -5.05 115.26 107.77 1pun n ASN 16 Ca 0.08 0.00 -0.34 0.00 -0.60 0.00 0.00 54.58 53.71 1pun n ASN 16 Cb 0.17 -0.35 -0.10 0.00 -0.53 0.00 0.00 39.78 38.98 1pun n ASN 16 CO 0.00 0.00 0.00 -1.83 1.40 0.00 0.00 177.26 176.83 1pun s GLU 17 N -0.85 3.64 -0.30 1.20 -1.05 -1.26 -4.63 118.70 115.44 1pun s GLU 17 Ca 0.00 -0.39 -0.10 0.00 -0.15 0.00 0.00 54.97 54.32 1pun s GLU 17 Cb 0.00 -3.03 -0.03 0.00 -0.44 0.00 0.00 34.13 30.63 1pun s GLU 17 CO 0.00 0.39 0.17 0.96 0.95 0.00 0.00 175.26 177.74 1pun s ILE 18 N -0.01 4.93 -0.63 1.83 -5.25 0.44 -2.82 121.20 119.70 1pun s ILE 18 Ca 0.04 -0.15 -0.26 0.00 -0.99 0.00 0.00 60.65 59.29 1pun s ILE 18 Cb -0.13 -3.43 -0.06 0.00 2.95 0.00 0.00 42.46 41.79 1pun s ILE 18 CO 0.02 0.15 2.17 0.12 -1.79 0.00 0.00 174.94 175.61 1pun s PHE 19 N 1.68 1.36 -0.04 1.37 5.36 -1.01 -2.75 117.98 123.96 1pun s PHE 19 Ca 0.06 1.27 -0.02 0.00 -0.96 0.00 0.00 56.93 57.28 1pun s PHE 19 Cb -0.16 -3.78 -0.04 0.00 -0.34 0.00 0.00 43.02 38.70 1pun s PHE 19 CO 0.08 -2.21 0.07 0.96 -1.46 0.00 0.00 175.22 172.67 1pun s ILE 20 N 11.35 4.78 -0.31 3.12 -4.36 -1.23 -4.56 121.20 129.99 1pun s ILE 20 Ca 0.83 -0.26 -0.29 0.00 -0.26 0.00 0.00 60.65 60.67 1pun s ILE 20 Cb -0.14 -3.13 -0.01 0.00 1.25 0.00 0.00 42.46 40.43 1pun s ILE 20 CO 0.18 0.45 1.65 0.42 0.24 0.00 0.00 174.94 177.89 1pun s THR 21 N -1.10 3.64 -0.07 8.37 -4.23 -0.96 -3.86 115.64 117.43 1pun s THR 21 Ca 0.19 0.68 0.00 0.00 -1.18 0.00 0.00 61.69 61.39 1pun s THR 21 Cb -0.12 -3.79 0.02 0.00 1.34 0.00 0.00 72.50 69.96 1pun s THR 21 CO 0.10 -0.45 -0.04 -0.60 -0.54 0.00 0.00 174.62 173.09 1pun s ARG 22 N 5.16 0.97 -0.88 3.99 3.52 -1.26 -2.48 118.95 127.97 1pun s ARG 22 Ca 0.73 -0.09 0.00 0.00 -0.13 0.00 0.00 55.73 56.24 1pun s ARG 22 Cb -0.21 -1.07 0.00 0.00 -1.56 0.00 0.00 34.95 32.11 1pun s ARG 22 CO 0.32 -0.17 0.00 0.54 -0.81 0.00 0.00 175.30 175.17 1pun n ARG 23 N 4.53 -1.70 0.00 5.12 1.74 -1.26 -4.65 116.66 120.45 1pun n ARG 23 Ca -0.17 0.78 0.00 0.00 -0.77 0.00 0.00 57.85 57.69 1pun n ARG 23 Cb 0.50 -5.18 0.00 0.00 -1.02 0.00 0.00 32.46 26.77 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 1.15 0.00 0.04 7.54 0.00 -1.26 -3.34 120.51 124.65 1pun n ALA 24 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.36 1pun n ALA 24 Cb 0.55 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.00 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 5.27 2.85 -3.61 0.00 0.00 -1.26 -4.51 120.51 119.25 1pun n ALA 25 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.46 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 -4.85 -0.09 -1.38 0.00 1.01 -1.21 -4.98 116.67 105.16 1pun s ASP 26 Ca 0.00 0.15 -0.09 0.00 0.71 0.00 0.00 52.55 53.31 1pun s ASP 26 Cb 0.00 1.04 0.02 0.00 1.01 0.00 0.00 42.92 44.99 1pun s ASP 26 CO 0.00 -0.02 1.16 0.00 0.21 0.00 0.00 175.17 176.52 1pun n ALA 27 N 3.26 -1.30 -4.13 5.23 0.00 -1.26 -4.99 120.51 117.32 1pun n ALA 27 Ca -0.16 0.39 -0.18 0.00 0.00 0.00 0.00 53.44 53.48 1pun n ALA 27 Cb 0.56 -5.41 -0.05 0.00 0.00 0.00 0.00 19.45 14.55 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 -4.98 0.05 -1.53 0.00 8.25 -1.26 -5.04 115.22 110.71 1pun n HIS 28 Ca 0.01 -1.79 -0.26 0.00 -0.26 0.00 0.00 57.72 55.43 1pun n HIS 28 Cb 0.56 0.01 -0.12 0.00 1.12 0.00 0.00 29.99 31.56 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 -0.61 0.42 0.05 -0.41 2.81 -1.26 -4.71 117.12 113.41 1pun n MET 29 Ca -0.03 -0.28 -0.02 0.00 -1.81 0.00 0.00 57.70 55.55 1pun n MET 29 Cb 0.42 -2.54 -0.08 0.00 -0.71 0.00 0.00 33.22 30.30 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 13.77 0.64 -0.42 3.04 0.00 -1.87 -3.31 119.26 131.11 1pun h ALA 30 Ca -0.06 -0.90 0.00 0.00 0.00 0.00 0.00 54.91 53.95 1pun h ALA 30 Cb 1.15 0.18 0.00 0.00 0.00 0.00 0.00 17.79 19.13 1pun h ALA 30 CO 1.27 1.04 0.00 0.09 0.00 0.00 0.00 179.25 181.66 1pun n ASN 31 N -3.06 3.80 -0.87 0.00 4.13 -1.20 -4.03 115.26 114.03 1pun n ASN 31 Ca -0.07 -2.46 0.02 0.00 1.68 0.00 0.00 54.58 53.75 1pun n ASN 31 Cb 0.88 -0.55 0.21 0.00 -1.54 0.00 0.00 39.78 38.78 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 0.58 2.02 -1.53 3.52 4.81 -0.33 -2.38 118.16 124.84 1pun n LYS 32 Ca 0.18 -3.02 -0.28 0.00 -0.87 0.00 0.00 58.31 54.32 1pun n LYS 32 Cb 0.77 -1.76 -0.11 0.00 0.02 0.00 0.00 35.03 33.95 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 -1.01 0.89 -4.43 3.14 0.00 0.26 -4.53 117.00 111.32 1pun n LEU 33 Ca 0.26 -0.65 -0.21 0.00 0.00 0.00 0.00 56.01 55.41 1pun n LEU 33 Cb 0.90 -1.23 -0.11 0.00 0.00 0.00 0.00 43.42 42.99 1pun n LEU 33 CO 0.13 -1.66 -0.28 -0.70 0.00 0.00 0.00 177.39 174.88 1pun s GLU 34 N 8.34 1.61 0.40 1.96 2.12 -1.03 -3.92 118.70 128.17 1pun s GLU 34 Ca 1.13 -1.88 0.08 0.00 0.36 0.00 0.00 54.97 54.65 1pun s GLU 34 Cb -0.55 -0.84 -0.08 0.00 0.26 0.00 0.00 34.13 32.92 1pun s GLU 34 CO 0.33 -0.17 -0.01 -0.59 -0.54 0.00 0.00 175.26 174.28 1pun s PHE 35 N -3.30 2.50 1.05 5.30 -0.12 -1.26 -2.27 117.98 119.87 1pun s PHE 35 Ca 0.35 -0.63 -0.21 0.00 -0.05 0.00 0.00 56.93 56.39 1pun s PHE 35 Cb 0.08 -1.69 -0.02 0.00 -0.63 0.00 0.00 43.02 40.76 1pun s PHE 35 CO 0.15 0.48 -0.54 -0.35 -0.05 0.00 0.00 175.22 174.91 1pun n PRO 36 N -0.93 -0.81 0.00 1.99 -0.04 -1.25 -4.68 135.00 129.28 1pun n PRO 36 Ca -0.05 -0.22 0.00 0.00 -0.04 0.00 0.00 63.50 63.19 1pun n PRO 36 Cb 0.66 -1.43 0.00 0.00 -0.04 0.00 0.00 33.50 32.69 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 2.58 0.85 2.80 0.55 0.00 -1.24 -2.53 105.19 108.19 1pun n GLY 37 Ca 0.00 -0.83 -0.26 0.00 0.00 0.00 0.00 46.02 44.94 1pun n GLY 37 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1pun s GLY 38 N -1.78 0.66 0.00 -0.02 0.00 -1.24 -3.65 107.32 101.29 1pun s GLY 38 Ca 0.00 -0.46 0.00 0.00 0.00 0.00 0.00 44.72 44.26 1pun s GLY 38 CO 0.00 1.15 0.00 1.17 0.00 0.00 0.00 173.10 175.42 1pun n LYS 39 N 5.05 0.00 0.03 2.90 4.81 -1.26 -4.96 118.16 124.73 1pun n LYS 39 Ca -0.09 0.02 -0.06 0.00 -0.87 0.00 0.00 58.31 57.32 1pun n LYS 39 Cb 0.49 -0.21 0.13 0.00 0.02 0.00 0.00 35.03 35.47 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 1.32 0.00 3.15 3.07 -1.85 -3.36 117.51 119.84 1pun h ILE 40 Ca 0.00 -1.63 0.00 0.00 1.55 0.00 0.00 64.86 64.78 1pun h ILE 40 Cb 0.00 1.67 0.00 0.00 -0.27 0.00 0.00 36.82 38.22 1pun h ILE 40 CO 0.00 0.50 0.00 -1.84 -1.05 0.00 0.00 178.15 175.76 1pun n GLU 41 N -4.00 0.00 0.00 0.16 0.28 -1.25 -4.22 120.64 111.60 1pun n GLU 41 Ca -0.02 0.05 0.00 0.00 -0.16 0.00 0.00 57.16 57.04 1pun n GLU 41 Cb 0.53 -0.60 0.00 0.00 1.43 0.00 0.00 31.44 32.80 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 -0.16 0.00 -0.72 3.44 2.81 -1.26 -2.04 117.12 119.19 1pun n MET 42 Ca 0.00 0.00 -0.04 0.00 -1.81 0.00 0.00 57.70 55.85 1pun n MET 42 Cb 0.00 0.00 -0.04 0.00 -0.71 0.00 0.00 33.22 32.47 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 0.35 0.53 3.03 0.00 -1.26 -5.13 105.19 102.71 1pun n GLY 43 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.99 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 0.58 -3.75 1.61 4.71 -0.87 -5.08 120.64 117.85 1pun n GLU 44 Ca -0.15 -0.38 -0.21 0.00 -0.01 0.00 0.00 57.16 56.41 1pun n GLU 44 Cb 0.51 -0.08 -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 -0.11 4.99 0.58 2.62 2.01 -1.26 -4.77 115.64 119.70 1pun s THR 45 Ca 0.09 -0.88 0.34 0.00 0.31 0.00 0.00 61.69 61.54 1pun s THR 45 Cb -0.01 -3.77 0.49 0.00 0.01 0.00 0.00 72.50 69.22 1pun s THR 45 CO 0.06 -0.34 1.56 1.55 -0.69 0.00 0.00 174.62 176.76 1pun h PRO 46 N 1.02 0.00 0.00 4.92 0.13 -1.98 0.33 132.00 136.42 1pun h PRO 46 Ca -0.50 0.00 -0.37 0.00 -0.87 0.00 0.00 66.00 64.25 1pun h PRO 46 Cb 1.23 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.31 1pun h PRO 46 CO 0.60 0.00 -2.24 0.39 -0.23 0.00 0.00 178.00 176.52 1pun n GLU 47 N -3.62 0.47 0.00 0.86 1.02 -1.26 -4.51 120.64 113.59 1pun n GLU 47 Ca 0.25 0.21 0.09 0.00 -0.02 0.00 0.00 57.16 57.68 1pun n GLU 47 Cb 1.41 -1.29 0.46 0.00 -0.02 0.00 0.00 31.44 32.00 1pun n GLU 47 CO 0.00 0.00 0.00 0.94 1.18 0.00 0.00 177.13 179.25 1pun n GLN 48 N -3.98 0.34 -0.02 3.49 7.27 -0.88 -2.05 117.38 121.55 1pun n GLN 48 Ca -0.44 0.09 -0.18 0.00 0.07 0.00 0.00 57.00 56.55 1pun n GLN 48 Cb 0.81 -1.50 -0.14 0.00 2.41 0.00 0.00 30.24 31.82 1pun n GLN 48 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1pun h ALA 49 N 2.90 0.01 0.08 1.69 0.00 -0.59 -3.33 119.26 120.01 1pun h ALA 49 Ca 0.00 -0.70 -0.25 0.00 0.00 0.00 0.00 54.91 53.96 1pun h ALA 49 Cb 0.11 0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.06 1pun h ALA 49 CO 0.00 0.29 -1.13 -0.24 0.00 0.00 0.00 179.25 178.18 1pun h VAL 50 N -0.69 1.51 -0.98 0.00 3.04 -1.75 -3.27 116.25 114.11 1pun h VAL 50 Ca -0.12 -2.96 0.24 0.00 -1.01 0.00 0.00 66.70 62.85 1pun h VAL 50 Cb 1.35 2.80 -0.08 0.00 -2.01 0.00 0.00 31.29 33.35 1pun h VAL 50 CO 0.04 0.86 0.64 0.58 -1.01 0.00 0.00 177.57 178.69 1pun h VAL 51 N 0.09 0.60 0.00 1.51 2.07 -1.57 1.34 116.25 120.29 1pun h VAL 51 Ca -0.10 -0.13 -0.17 0.00 0.82 0.00 0.00 66.70 67.12 1pun h VAL 51 Cb 1.83 0.18 -0.02 0.00 -1.52 0.00 0.00 31.29 31.75 1pun h VAL 51 CO 0.18 0.07 -0.80 -0.09 0.02 0.00 0.00 177.57 176.95 1pun h ARG 52 N 0.39 0.00 0.16 1.57 9.65 -1.67 -3.18 114.38 121.31 1pun h ARG 52 Ca 0.53 -0.00 -0.29 0.00 -1.10 0.00 0.00 59.98 59.11 1pun h ARG 52 Cb 1.36 0.00 0.02 0.00 -1.39 0.00 0.00 29.97 29.96 1pun h ARG 52 CO -0.22 0.80 -1.29 0.93 2.80 0.00 0.00 179.97 182.98 1pun h GLU 53 N 0.00 0.41 -0.62 0.20 3.07 -0.14 -2.56 114.58 114.94 1pun h GLU 53 Ca -0.01 -0.66 0.13 0.00 -0.50 0.00 0.00 59.36 58.32 1pun h GLU 53 Cb 1.41 0.24 -0.11 0.00 -0.84 0.00 0.00 28.75 29.45 1pun h GLU 53 CO 0.10 1.30 -0.07 1.25 -1.40 0.00 0.00 179.01 180.20 1pun h LEU 54 N 0.14 -0.42 0.05 1.33 5.85 0.15 1.77 115.31 124.17 1pun h LEU 54 Ca -0.18 0.17 -0.28 0.00 0.84 0.00 0.00 57.88 58.44 1pun h LEU 54 Cb 1.99 0.33 0.02 0.00 0.37 0.00 0.00 40.66 43.37 1pun h LEU 54 CO 0.23 -0.16 -1.18 -0.61 -0.34 0.00 0.00 178.44 176.37 1pun h GLN 55 N 0.06 0.46 0.00 1.25 4.15 -1.65 -2.14 115.11 117.24 1pun h GLN 55 Ca 0.32 -0.63 -0.04 0.00 0.77 0.00 0.00 58.65 59.06 1pun h GLN 55 Cb 0.51 0.21 -0.01 0.00 0.21 0.00 0.00 27.48 28.40 1pun h GLN 55 CO -0.59 1.27 -0.19 1.49 -1.93 0.00 0.00 178.83 178.88 1pun h GLU 56 N 0.20 0.00 -0.26 1.69 4.81 -0.70 1.04 114.58 121.36 1pun h GLU 56 Ca -0.15 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.08 1pun h GLU 56 Cb 1.86 0.00 0.00 0.00 0.63 0.00 0.00 28.75 31.24 1pun h GLU 56 CO 0.21 0.19 0.00 0.39 -0.73 0.00 0.00 179.01 179.07 1pun n GLU 57 N -3.63 2.03 0.00 1.92 -0.58 0.59 -0.18 120.64 120.79 1pun n GLU 57 Ca -0.01 -1.83 0.00 0.00 -0.42 0.00 0.00 57.16 54.90 1pun n GLU 57 Cb 0.32 -1.31 0.00 0.00 -0.57 0.00 0.00 31.44 29.88 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 0.78 0.00 0.00 2.62 0.31 -0.81 -3.97 118.33 117.27 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 0.42 -0.43 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 2.04 0.77 0.00 2.92 0.00 0.36 -0.10 105.19 111.17 1pun n GLY 59 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1pun n GLY 59 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1pun n ILE 60 N 0.00 0.00 -3.65 -0.61 -5.35 -1.26 -4.89 119.36 103.59 1pun n ILE 60 Ca 0.00 0.00 -0.38 0.00 -0.27 0.00 0.00 62.75 62.10 1pun n ILE 60 Cb 0.00 -1.78 -0.08 0.00 -1.74 0.00 0.00 39.64 36.04 1pun n ILE 60 CO 0.00 0.00 0.00 0.28 -1.76 0.00 0.00 176.55 175.07 1pun s THR 61 N -0.80 4.07 -0.08 7.28 -1.32 -1.26 -4.93 115.64 118.61 1pun s THR 61 Ca 0.00 -2.98 -0.00 0.00 -1.21 0.00 0.00 61.69 57.50 1pun s THR 61 Cb 0.00 -3.61 -0.03 0.00 -1.51 0.00 0.00 72.50 67.35 1pun s THR 61 CO 0.00 -0.92 -0.04 -2.16 -2.21 0.00 0.00 174.62 169.28 1pun s PRO 62 N -0.17 2.86 -1.23 7.08 0.04 -1.26 -1.86 135.00 140.46 1pun s PRO 62 Ca 0.18 -0.50 -0.20 0.00 0.04 0.00 0.00 61.00 60.52 1pun s PRO 62 Cb -0.18 -2.67 -0.02 0.00 0.04 0.00 0.00 34.50 31.68 1pun s PRO 62 CO -0.05 0.67 1.86 1.04 0.04 0.00 0.00 177.00 180.55 1pun n GLN 63 N 2.23 2.37 -4.44 4.56 6.02 0.21 -4.82 117.38 123.51 1pun n GLN 63 Ca -0.18 -2.81 -0.33 0.00 -0.01 0.00 0.00 57.00 53.66 1pun n GLN 63 Cb 0.53 -3.57 -0.15 0.00 1.02 0.00 0.00 30.24 28.07 1pun n GLN 63 CO 0.00 0.00 0.00 -1.58 -1.01 0.00 0.00 177.06 174.47 1pun s HIS 64 N 7.36 2.78 -0.81 1.08 2.46 -1.26 0.72 115.29 127.63 1pun s HIS 64 Ca 0.60 -1.15 0.00 0.00 0.47 0.00 0.00 55.06 54.98 1pun s HIS 64 Cb 0.03 -1.90 0.00 0.00 -0.13 0.00 0.00 32.58 30.58 1pun s HIS 64 CO 0.10 -0.54 0.00 0.34 -2.47 0.00 0.00 174.74 172.17 1pun n PHE 65 N 4.19 0.00 -0.55 3.88 7.35 -1.25 -4.93 117.46 126.16 1pun n PHE 65 Ca -0.19 0.00 0.06 0.00 -0.76 0.00 0.00 57.45 56.56 1pun n PHE 65 Cb 0.51 0.00 -0.03 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 0.49 -2.96 -4.14 -2.13 2.88 -1.26 -2.64 113.62 103.84 1pun n SER 66 Ca 0.00 0.57 -0.34 0.00 -1.33 0.00 0.00 58.87 57.77 1pun n SER 66 Cb 0.00 -1.83 -0.14 0.00 -0.75 0.00 0.00 64.21 61.49 1pun n SER 66 CO 0.00 0.00 0.00 -0.22 -1.23 0.00 0.00 175.04 173.59 1pun s LEU 67 N -5.13 3.44 0.14 2.46 0.20 -1.26 0.60 118.68 119.13 1pun s LEU 67 Ca 0.00 -1.16 -0.05 0.00 0.69 0.00 0.00 54.13 53.61 1pun s LEU 67 Cb 0.00 -1.63 -0.06 0.00 -0.43 0.00 0.00 46.19 44.07 1pun s LEU 67 CO 0.00 -0.18 1.34 0.15 -0.29 0.00 0.00 176.35 177.36 1pun h PHE 68 N 7.93 0.65 -1.73 5.38 3.04 -1.38 -3.43 116.94 127.39 1pun h PHE 68 Ca -0.25 -0.33 0.17 0.00 3.98 0.00 0.00 57.97 61.54 1pun h PHE 68 Cb 1.07 -0.08 -0.19 0.00 2.56 0.00 0.00 35.95 39.31 1pun h PHE 68 CO 0.60 1.13 0.67 -2.00 -2.02 0.00 0.00 178.31 176.69 1pun s GLU 69 N -3.42 0.51 -0.07 1.11 2.12 -1.17 -5.01 118.70 112.78 1pun s GLU 69 Ca -0.06 -0.12 -0.04 0.00 0.36 0.00 0.00 54.97 55.11 1pun s GLU 69 Cb 0.09 0.24 0.03 0.00 0.26 0.00 0.00 34.13 34.75 1pun s GLU 69 CO 0.86 -0.21 0.15 -1.59 -0.54 0.00 0.00 175.26 173.94 1pun s LYS 70 N -2.34 0.12 -0.35 4.30 0.00 -1.26 0.14 119.74 120.35 1pun s LYS 70 Ca 0.06 0.35 -0.15 0.00 0.00 0.00 0.00 55.97 56.23 1pun s LYS 70 Cb -0.01 -0.11 -0.01 0.00 0.00 0.00 0.00 37.83 37.70 1pun s LYS 70 CO -0.05 -0.13 0.35 -1.17 0.00 0.00 0.00 175.35 174.35 1pun s LEU 71 N 0.92 4.51 -0.32 2.77 2.96 0.64 -4.92 118.68 125.25 1pun s LEU 71 Ca -0.07 -0.32 -0.02 0.00 -0.22 0.00 0.00 54.13 53.51 1pun s LEU 71 Cb -0.09 -2.31 0.06 0.00 0.50 0.00 0.00 46.19 44.35 1pun s LEU 71 CO -0.05 -0.35 0.03 -0.70 -1.32 0.00 0.00 176.35 173.96 1pun s GLU 72 N 1.98 2.34 -0.05 1.98 2.12 -1.26 -0.25 118.70 125.56 1pun s GLU 72 Ca 0.11 -1.36 -0.02 0.00 0.36 0.00 0.00 54.97 54.06 1pun s GLU 72 Cb -0.17 -3.24 0.03 0.00 0.26 0.00 0.00 34.13 31.02 1pun s GLU 72 CO 0.12 -0.69 0.11 -0.47 -0.54 0.00 0.00 175.26 173.79 1pun s TYR 73 N 1.23 -0.11 -0.05 5.30 5.04 -1.16 -5.09 117.35 122.50 1pun s TYR 73 Ca -0.03 0.38 0.03 0.00 -2.44 0.00 0.00 57.07 55.01 1pun s TYR 73 Cb -0.20 -0.10 -0.03 0.00 0.35 0.00 0.00 41.96 41.98 1pun s TYR 73 CO -0.02 -0.13 -0.13 -1.83 -1.34 0.00 0.00 175.55 172.10 1pun s GLU 74 N 0.99 2.54 0.34 4.97 -1.05 -1.26 -1.83 118.70 123.40 1pun s GLU 74 Ca -0.08 -0.67 0.06 0.00 -0.15 0.00 0.00 54.97 54.13 1pun s GLU 74 Cb -0.10 -2.41 -0.01 0.00 -0.44 0.00 0.00 34.13 31.17 1pun s GLU 74 CO -0.04 0.63 0.48 -0.06 0.95 0.00 0.00 175.26 177.21 1pun s PHE 75 N -0.75 3.12 0.54 4.83 0.08 -1.23 -4.92 117.98 119.65 1pun s PHE 75 Ca 0.12 -0.20 0.27 0.00 0.12 0.00 0.00 56.93 57.24 1pun s PHE 75 Cb -0.11 -2.00 0.93 0.00 -0.57 0.00 0.00 43.02 41.27 1pun s PHE 75 CO 0.01 -0.02 1.21 -0.35 -0.10 0.00 0.00 175.22 175.96 1pun n PRO 76 N -1.65 0.01 0.00 0.24 -0.04 -1.26 -3.68 135.00 128.61 1pun n PRO 76 Ca -0.00 0.93 0.00 0.00 -0.04 0.00 0.00 63.50 64.39 1pun n PRO 76 Cb 0.58 -2.29 0.00 0.00 -0.04 0.00 0.00 33.50 31.75 1pun n PRO 76 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 1pun n ASP 77 N -3.15 0.00 -4.30 3.54 5.68 -1.26 -4.84 116.55 112.22 1pun n ASP 77 Ca 0.24 0.00 -0.46 0.00 -0.50 0.00 0.00 54.79 54.07 1pun n ASP 77 Cb 1.46 0.00 -0.04 0.00 -1.14 0.00 0.00 41.12 41.40 1pun n ASP 77 CO 0.00 0.00 0.00 -0.60 -1.33 0.00 0.00 177.20 175.27 1pun s ARG 78 N -1.00 3.29 0.42 0.11 3.52 -1.24 -0.75 118.95 123.30 1pun s ARG 78 Ca 0.00 -2.21 -0.11 0.00 -0.13 0.00 0.00 55.73 53.28 1pun s ARG 78 Cb 0.00 -4.31 -0.07 0.00 -1.56 0.00 0.00 34.95 29.01 1pun s ARG 78 CO 0.00 -1.29 0.80 -1.58 -0.81 0.00 0.00 175.30 172.42 1pun s HIS 79 N 0.64 3.47 0.03 5.12 5.65 -1.20 -3.52 115.29 125.48 1pun s HIS 79 Ca 0.13 1.10 0.05 0.00 0.25 0.00 0.00 55.06 56.59 1pun s HIS 79 Cb -0.18 -2.49 -0.02 0.00 -1.18 0.00 0.00 32.58 28.71 1pun s HIS 79 CO -0.05 -0.15 -0.15 -1.50 -0.65 0.00 0.00 174.74 172.24 1pun s ILE 80 N -2.42 1.23 -0.12 0.89 2.07 -0.76 -0.30 121.20 121.79 1pun s ILE 80 Ca 0.52 -0.96 -0.01 0.00 -1.41 0.00 0.00 60.65 58.79 1pun s ILE 80 Cb -0.10 -1.08 0.03 0.00 0.13 0.00 0.00 42.46 41.44 1pun s ILE 80 CO 0.32 0.11 -0.04 0.42 -1.91 0.00 0.00 174.94 173.84 1pun s THR 81 N -0.73 0.81 -0.28 4.00 -4.23 -0.05 -3.01 115.64 112.15 1pun s THR 81 Ca 0.04 -0.24 -0.04 0.00 -1.18 0.00 0.00 61.69 60.27 1pun s THR 81 Cb -0.08 -0.93 0.03 0.00 1.34 0.00 0.00 72.50 72.86 1pun s THR 81 CO 0.01 0.25 0.00 -0.22 -0.54 0.00 0.00 174.62 174.13 1pun s LEU 82 N 1.79 3.60 -0.23 4.79 1.98 0.65 0.60 118.68 131.86 1pun s LEU 82 Ca 0.04 -0.92 -0.07 0.00 -2.89 0.00 0.00 54.13 50.29 1pun s LEU 82 Cb -0.13 -1.75 -0.03 0.00 0.66 0.00 0.00 46.19 44.93 1pun s LEU 82 CO -0.07 -0.19 0.07 0.26 -1.89 0.00 0.00 176.35 174.53 1pun s TRP 83 N 1.37 3.11 -0.20 5.38 0.52 0.71 0.23 118.94 130.06 1pun s TRP 83 Ca -0.00 -0.31 -0.08 0.00 0.02 0.00 0.00 56.10 55.73 1pun s TRP 83 Cb -0.18 -2.20 -0.04 0.00 -1.15 0.00 0.00 33.47 29.91 1pun s TRP 83 CO -0.01 -0.24 0.08 -0.06 0.02 0.00 0.00 176.95 176.74 1pun s PHE 84 N 1.31 3.25 -0.20 -1.98 0.40 0.36 0.19 117.98 121.32 1pun s PHE 84 Ca 0.05 0.06 -0.05 0.00 -0.60 0.00 0.00 56.93 56.38 1pun s PHE 84 Cb -0.15 -2.13 -0.02 0.00 0.51 0.00 0.00 43.02 41.23 1pun s PHE 84 CO 0.03 0.09 -0.00 -1.58 0.70 0.00 0.00 175.22 174.46 1pun s TRP 85 N 0.61 3.04 -0.81 0.36 0.52 0.30 -1.09 118.94 121.87 1pun s TRP 85 Ca 0.04 -0.43 -0.26 0.00 0.02 0.00 0.00 56.10 55.47 1pun s TRP 85 Cb -0.13 -2.07 0.04 0.00 -1.15 0.00 0.00 33.47 30.15 1pun s TRP 85 CO 0.01 -0.21 1.32 -1.17 0.02 0.00 0.00 176.95 176.92 1pun s LEU 86 N 0.93 3.26 0.42 2.99 2.96 0.20 -3.31 118.68 126.13 1pun s LEU 86 Ca 0.01 -0.71 -0.23 0.00 -0.22 0.00 0.00 54.13 52.98 1pun s LEU 86 Cb -0.14 -2.56 -0.09 0.00 0.50 0.00 0.00 46.19 43.90 1pun s LEU 86 CO 0.02 -1.75 1.07 -0.69 -1.32 0.00 0.00 176.35 173.67 1pun s VAL 87 N 5.53 3.62 -0.07 1.68 1.01 -1.15 -3.83 120.40 127.19 1pun s VAL 87 Ca 0.38 1.21 0.05 0.00 0.00 0.00 0.00 61.98 63.61 1pun s VAL 87 Cb -0.06 -3.61 -0.08 0.00 0.00 0.00 0.00 36.38 32.64 1pun s VAL 87 CO 0.09 -0.03 0.00 1.21 0.00 0.00 0.00 175.10 176.37 1pun n GLU 88 N -0.25 2.37 -3.68 2.72 2.13 0.22 -3.66 120.64 120.49 1pun n GLU 88 Ca 0.06 0.01 -0.07 0.00 0.66 0.00 0.00 57.16 57.82 1pun n GLU 88 Cb 0.50 -1.17 -0.02 0.00 0.27 0.00 0.00 31.44 31.02 1pun n GLU 88 CO 0.00 0.00 0.00 -0.98 -0.41 0.00 0.00 177.13 175.74 1pun s ARG 89 N -2.17 1.30 -0.16 5.31 1.70 0.33 -3.92 118.95 121.35 1pun s ARG 89 Ca -0.05 -0.65 -0.09 0.00 -0.47 0.00 0.00 55.73 54.48 1pun s ARG 89 Cb 0.02 0.49 0.06 0.00 -0.57 0.00 0.00 34.95 34.95 1pun s ARG 89 CO 0.26 -0.59 0.39 1.67 -1.08 0.00 0.00 175.30 175.95 1pun s TRP 90 N -3.51 -0.57 0.46 5.89 -2.14 -1.23 0.64 118.94 118.47 1pun s TRP 90 Ca 0.08 1.22 -0.20 0.00 2.66 0.00 0.00 56.10 59.86 1pun s TRP 90 Cb -0.03 0.23 -0.10 0.00 -3.10 0.00 0.00 33.47 30.48 1pun s TRP 90 CO -0.01 -0.33 0.99 -2.00 -2.66 0.00 0.00 176.95 172.93 1pun s GLU 91 N 1.43 4.05 5.58 3.25 2.12 -0.78 -4.82 118.70 129.54 1pun s GLU 91 Ca -0.09 1.21 0.00 0.00 0.36 0.00 0.00 54.97 56.44 1pun s GLU 91 Cb -0.09 -2.14 0.00 0.00 0.26 0.00 0.00 34.13 32.16 1pun s GLU 91 CO -0.12 -0.20 0.00 0.41 -0.54 0.00 0.00 175.26 174.81 1pun n GLY 92 N -0.53 3.62 3.33 -1.50 0.00 -1.26 -4.47 105.19 104.38 1pun n GLY 92 Ca 0.08 0.15 -0.31 0.00 0.00 0.00 0.00 46.02 45.94 1pun n GLY 92 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1pun s GLU 93 N 0.00 2.01 -0.01 1.61 2.12 -1.26 -5.11 118.70 118.06 1pun s GLU 93 Ca 0.00 -0.99 -0.30 0.00 0.36 0.00 0.00 54.97 54.04 1pun s GLU 93 Cb 0.00 -2.04 -0.03 0.00 0.26 0.00 0.00 34.13 32.32 1pun s GLU 93 CO 0.00 0.54 1.05 -1.25 -0.54 0.00 0.00 175.26 175.07 1pun s PRO 94 N -0.87 4.49 0.16 4.30 0.04 -1.26 -4.60 135.00 137.26 1pun s PRO 94 Ca 0.11 1.52 0.00 0.00 0.04 0.00 0.00 61.00 62.66 1pun s PRO 94 Cb -0.10 -3.46 0.00 0.00 0.04 0.00 0.00 34.50 30.98 1pun s PRO 94 CO 0.00 -0.18 0.00 -2.67 0.04 0.00 0.00 177.00 174.19 1pun n TRP 95 N 4.23 -1.26 0.00 0.56 4.27 0.55 -5.03 117.44 120.75 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 0.49 0.42 0.00 0.00 -1.36 0.00 0.00 31.31 30.86 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 2.01 0.56 0.00 -1.67 0.00 0.86 -3.91 105.19 103.04 1pun n GLY 96 Ca 0.00 0.46 0.00 0.00 0.00 0.00 0.00 46.02 46.48 1pun n GLY 96 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1pun n LYS 97 N 0.00 0.00 -0.03 1.61 5.02 0.75 -4.70 118.16 120.80 1pun n LYS 97 Ca 0.00 0.00 -0.12 0.00 -2.02 0.00 0.00 58.31 56.17 1pun n LYS 97 Cb 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 35.03 34.94 1pun n LYS 97 CO 0.00 0.00 0.00 1.05 -0.52 0.00 0.00 177.40 177.93 1pun h GLU 98 N 0.00 0.19 0.00 1.97 4.11 -1.71 -3.44 114.58 115.70 1pun h GLU 98 Ca 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 59.36 59.35 1pun h GLU 98 Cb 0.00 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.24 1pun h GLU 98 CO 0.00 0.52 0.00 0.41 0.07 0.00 0.00 179.01 180.01 1pun n GLY 99 N -0.07 -0.48 3.72 1.06 0.00 -1.26 -4.93 105.19 103.22 1pun n GLY 99 Ca -0.07 0.17 -0.42 0.00 0.00 0.00 0.00 46.02 45.71 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 4.49 0.32 1.61 1.11 -1.26 -4.98 119.66 120.95 1pun s GLN 100 Ca 0.00 1.66 -0.25 0.00 0.01 0.00 0.00 55.36 56.78 1pun s GLN 100 Cb 0.00 -3.37 -0.15 0.00 -1.01 0.00 0.00 33.01 28.48 1pun s GLN 100 CO 0.00 -0.15 0.55 -2.30 0.01 0.00 0.00 175.29 173.40 1pun n PRO 101 N 3.71 0.43 -4.40 2.91 -0.02 -1.26 -4.59 135.00 131.78 1pun n PRO 101 Ca 0.07 0.15 -0.22 0.00 -2.02 0.00 0.00 63.50 61.49 1pun n PRO 101 Cb 0.48 -1.31 -0.08 0.00 -0.02 0.00 0.00 33.50 32.56 1pun n PRO 101 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1pun s GLY 102 N -0.90 2.37 0.07 -1.23 0.00 -1.26 -4.32 107.32 102.05 1pun s GLY 102 Ca 0.62 -1.62 0.07 0.00 0.00 0.00 0.00 44.72 43.79 1pun s GLY 102 CO 0.59 -1.66 -0.18 1.85 0.00 0.00 0.00 173.10 173.69 1pun s GLU 103 N -3.67 1.09 -0.32 2.90 2.12 -1.25 -4.93 118.70 114.63 1pun s GLU 103 Ca 0.32 -0.99 -0.27 0.00 0.36 0.00 0.00 54.97 54.39 1pun s GLU 103 Cb 0.03 -1.22 -0.05 0.00 0.26 0.00 0.00 34.13 33.15 1pun s GLU 103 CO 0.19 0.29 2.26 1.67 -0.54 0.00 0.00 175.26 179.13 1pun s TRP 104 N -1.03 1.17 0.21 5.30 1.48 -1.26 -3.48 118.94 121.33 1pun s TRP 104 Ca 0.04 0.90 0.11 0.00 -1.06 0.00 0.00 56.10 56.09 1pun s TRP 104 Cb -0.09 -3.82 -0.05 0.00 -1.16 0.00 0.00 33.47 28.35 1pun s TRP 104 CO 0.03 -3.47 -0.23 0.00 -4.06 0.00 0.00 176.95 169.22 1pun s MET 105 N 6.98 1.52 0.08 3.25 0.23 -1.11 -4.81 119.30 125.45 1pun s MET 105 Ca 0.98 -1.56 -0.31 0.00 -1.03 0.00 0.00 55.69 53.77 1pun s MET 105 Cb -0.27 -1.77 -0.06 0.00 -1.53 0.00 0.00 34.83 31.20 1pun s MET 105 CO 0.32 0.37 1.21 -1.54 -2.03 0.00 0.00 175.02 173.35 1pun s SER 106 N -2.84 7.06 0.41 -1.18 1.04 -1.26 0.17 113.70 117.10 1pun s SER 106 Ca 0.22 2.06 0.27 0.00 0.48 0.00 0.00 55.95 58.99 1pun s SER 106 Cb -0.07 -2.58 0.83 0.00 0.10 0.00 0.00 66.02 64.30 1pun s SER 106 CO 0.10 -0.47 1.77 0.25 0.98 0.00 0.00 173.24 175.88 1pun h LEU 107 N 6.61 0.00 -0.78 2.42 7.12 -1.86 -3.22 115.31 125.60 1pun h LEU 107 Ca -0.42 0.00 0.00 0.00 0.13 0.00 0.00 57.88 57.59 1pun h LEU 107 Cb 1.21 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.34 1pun h LEU 107 CO 0.81 0.00 0.13 0.52 -0.13 0.00 0.00 178.44 179.77 1pun n VAL 108 N -2.85 1.09 -2.68 1.05 0.31 -1.26 -2.07 118.33 111.93 1pun n VAL 108 Ca 0.03 0.66 -0.16 0.00 -0.01 0.00 0.00 64.34 64.86 1pun n VAL 108 Cb 0.40 -1.66 0.01 0.00 -0.91 0.00 0.00 33.84 31.68 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 -1.33 3.22 3.76 2.92 0.00 -1.21 -5.10 105.19 107.45 1pun n GLY 109 Ca -0.01 -1.83 -0.39 0.00 0.00 0.00 0.00 46.02 43.79 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 -3.19 4.08 -0.25 0.99 2.96 -0.88 -5.01 118.68 117.38 1pun s LEU 110 Ca 0.35 2.81 0.02 0.00 -0.22 0.00 0.00 54.13 57.09 1pun s LEU 110 Cb 0.42 -4.01 0.06 0.00 0.50 0.00 0.00 46.19 43.17 1pun s LEU 110 CO -0.05 -1.17 -0.06 0.20 -1.32 0.00 0.00 176.35 173.96 1pun s ASN 111 N -0.68 4.13 0.30 3.68 -0.87 -1.26 -4.92 114.94 115.32 1pun s ASN 111 Ca 0.62 -1.35 0.26 0.00 -1.57 0.00 0.00 52.86 50.82 1pun s ASN 111 Cb -0.41 -1.33 0.98 0.00 -0.02 0.00 0.00 41.25 40.47 1pun s ASN 111 CO 0.52 -0.24 1.76 0.00 -2.57 0.00 0.00 177.10 176.57 1pun h ALA 112 N 7.87 1.00 -0.30 0.60 0.00 -1.94 -2.99 119.26 123.50 1pun h ALA 112 Ca -0.17 0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.61 1pun h ALA 112 Cb 1.05 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.83 1pun h ALA 112 CO 0.44 0.00 -0.36 0.38 0.00 0.00 0.00 179.25 179.71 1pun h ASP 113 N 0.00 0.72 0.90 0.00 3.04 -1.96 -2.98 116.42 116.14 1pun h ASP 113 Ca 0.00 -0.31 0.00 0.00 -3.24 0.00 0.00 57.03 53.48 1pun h ASP 113 Cb 0.49 -0.20 0.00 0.00 -1.04 0.00 0.00 39.33 38.58 1pun h ASP 113 CO 0.00 1.01 -0.61 0.44 -2.04 0.00 0.00 179.24 178.04 1pun h ASP 114 N 0.57 0.00 -2.11 4.15 5.19 -1.76 -3.43 116.42 119.03 1pun h ASP 114 Ca 0.06 -0.19 -0.45 0.00 -0.62 0.00 0.00 57.03 55.82 1pun h ASP 114 Cb 0.88 0.00 0.01 0.00 0.18 0.00 0.00 39.33 40.40 1pun h ASP 114 CO 0.08 0.10 -0.30 0.72 -3.12 0.00 0.00 179.24 176.71 1pun s PHE 115 N -3.17 3.22 0.27 4.55 -0.71 -1.13 0.92 117.98 121.92 1pun s PHE 115 Ca 0.06 -0.06 -0.30 0.00 -1.04 0.00 0.00 56.93 55.59 1pun s PHE 115 Cb 0.13 -1.97 -0.11 0.00 -1.21 0.00 0.00 43.02 39.86 1pun s PHE 115 CO 0.72 0.01 1.51 -1.25 -1.34 0.00 0.00 175.22 174.87 1pun s PRO 116 N -4.22 4.20 0.38 1.99 0.04 -1.00 -4.60 135.00 131.80 1pun s PRO 116 Ca 0.43 2.42 0.28 0.00 0.04 0.00 0.00 61.00 64.17 1pun s PRO 116 Cb -0.10 -3.07 1.19 0.00 0.04 0.00 0.00 34.50 32.56 1pun s PRO 116 CO 0.32 -0.51 1.83 -1.00 0.04 0.00 0.00 177.00 177.68 1pun h PRO 117 N 4.94 0.00 0.00 0.56 0.13 -1.84 -2.83 132.00 132.96 1pun h PRO 117 Ca -0.46 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.64 1pun h PRO 117 Cb 1.22 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.34 1pun h PRO 117 CO 0.78 0.00 -0.14 0.00 -0.23 0.00 0.00 178.00 178.41 1pun h ALA 118 N 2.15 1.73 -0.17 -0.56 0.00 -1.98 -1.35 119.26 119.08 1pun h ALA 118 Ca 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.78 1pun h ALA 118 Cb 0.38 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.15 1pun h ALA 118 CO 0.00 0.17 0.00 0.09 0.00 0.00 0.00 179.25 179.51 1pun n ASN 119 N -4.31 3.05 0.04 0.00 4.13 -1.07 -4.49 115.26 112.62 1pun n ASN 119 Ca -0.03 -1.94 0.08 0.00 1.68 0.00 0.00 54.58 54.38 1pun n ASN 119 Cb 0.21 -0.10 0.51 0.00 -1.54 0.00 0.00 39.78 38.87 1pun n ASN 119 CO 0.00 0.00 0.00 1.05 0.28 0.00 0.00 177.26 178.59 1pun h GLU 120 N 4.28 0.34 -0.69 3.52 4.11 -1.26 -3.02 114.58 121.87 1pun h GLU 120 Ca 0.00 -0.02 0.14 0.00 0.07 0.00 0.00 59.36 59.54 1pun h GLU 120 Cb 0.93 -0.08 -0.13 0.00 0.50 0.00 0.00 28.75 29.97 1pun h GLU 120 CO 0.00 0.22 -0.21 -1.35 0.07 0.00 0.00 179.01 177.74 1pun h PRO 121 N 0.35 -0.03 0.01 1.06 0.11 -1.79 1.98 132.00 133.69 1pun h PRO 121 Ca 0.16 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.27 1pun h PRO 121 Cb 0.19 0.01 0.00 0.00 0.11 0.00 0.00 31.00 31.31 1pun h PRO 121 CO -0.04 -0.02 -0.00 -0.39 -0.21 0.00 0.00 178.00 177.34 1pun h VAL 122 N -0.03 0.99 -0.26 3.15 -1.51 -1.91 -3.32 116.25 113.35 1pun h VAL 122 Ca 0.32 -1.71 0.08 0.00 -1.23 0.00 0.00 66.70 64.15 1pun h VAL 122 Cb 0.53 1.85 -0.01 0.00 -2.13 0.00 0.00 31.29 31.53 1pun h VAL 122 CO -0.72 0.33 0.21 0.40 -1.23 0.00 0.00 177.57 176.56 1pun h ILE 123 N -0.99 0.70 -0.37 7.19 1.08 -1.39 -1.04 117.51 122.69 1pun h ILE 123 Ca -0.00 0.00 0.06 0.00 -0.39 0.00 0.00 64.86 64.53 1pun h ILE 123 Cb 0.55 0.84 -0.05 0.00 -3.07 0.00 0.00 36.82 35.09 1pun h ILE 123 CO 0.00 0.00 0.04 0.00 -0.69 0.00 0.00 178.15 177.50 1pun h ALA 124 N 1.82 0.37 -0.04 1.87 0.00 0.31 2.11 119.26 125.69 1pun h ALA 124 Ca 0.12 0.09 0.03 0.00 0.00 0.00 0.00 54.91 55.16 1pun h ALA 124 Cb 0.55 0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.43 1pun h ALA 124 CO -0.00 -0.36 -0.21 -0.22 0.00 0.00 0.00 179.25 178.46 1pun h LYS 125 N 0.16 -0.30 0.03 0.00 3.11 -1.31 0.18 116.57 118.44 1pun h LYS 125 Ca 0.18 0.02 -0.06 0.00 -2.81 0.00 0.00 60.65 57.98 1pun h LYS 125 Cb 0.23 0.07 0.01 0.00 -1.00 0.00 0.00 32.23 31.53 1pun h LYS 125 CO -0.26 -0.20 -0.24 -0.07 -2.81 0.00 0.00 179.45 175.87 1pun h LEU 126 N -0.31 0.16 -0.91 5.20 -0.00 -1.48 -3.34 115.31 114.64 1pun h LEU 126 Ca 0.07 -0.91 0.18 0.00 -0.00 0.00 0.00 57.88 57.23 1pun h LEU 126 Cb 0.41 -0.05 -0.11 0.00 -0.00 0.00 0.00 40.66 40.91 1pun h LEU 126 CO -0.22 1.05 0.48 0.50 -0.00 0.00 0.00 178.44 180.25 1pun h LYS 127 N -0.71 0.58 0.00 1.13 3.64 0.34 1.40 116.57 122.96 1pun h LYS 127 Ca -0.04 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.31 1pun h LYS 127 Cb 1.12 -0.13 0.00 0.00 -0.41 0.00 0.00 32.23 32.81 1pun h LYS 127 CO 0.05 0.39 0.00 -2.13 -2.27 0.00 0.00 179.45 175.48 1pun n ARG 128 N -4.89 0.01 -0.14 1.90 0.00 0.05 -4.98 116.66 108.61 1pun n ARG 128 Ca 0.20 0.37 0.00 0.00 -0.00 0.00 0.00 57.85 58.43 1pun n ARG 128 Cb 0.54 -1.50 0.00 0.00 0.00 0.00 0.00 32.46 31.50 1pun n ARG 128 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91