#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 3.77 -0.01 0.03 2.47 -1.25 -4.98 119.74 119.76 1pun s LYS 2 Ca 0.00 1.25 -0.00 0.00 -1.56 0.00 0.00 55.97 55.65 1pun s LYS 2 Cb 0.00 -3.97 0.02 0.00 -1.46 0.00 0.00 37.83 32.42 1pun s LYS 2 CO 0.00 -1.32 0.02 -1.59 0.16 0.00 0.00 175.35 172.63 1pun s LYS 3 N 4.56 -0.01 -0.13 4.03 0.00 -1.26 0.12 119.74 127.05 1pun s LYS 3 Ca 0.62 0.11 -0.05 0.00 0.00 0.00 0.00 55.97 56.64 1pun s LYS 3 Cb -0.18 -0.12 0.06 0.00 0.00 0.00 0.00 37.83 37.60 1pun s LYS 3 CO 0.28 -0.09 0.29 -0.48 0.00 0.00 0.00 175.35 175.35 1pun s LEU 4 N 0.55 -0.16 0.18 2.77 0.05 0.22 -4.95 118.68 117.35 1pun s LEU 4 Ca -0.05 0.64 0.04 0.00 0.05 0.00 0.00 54.13 54.82 1pun s LEU 4 Cb -0.07 0.83 -0.03 0.00 -2.05 0.00 0.00 46.19 44.87 1pun s LEU 4 CO -0.02 -0.22 0.25 -1.10 -0.55 0.00 0.00 176.35 174.71 1pun s GLN 5 N 2.10 3.23 -0.09 1.48 -0.21 -1.26 -1.89 119.66 123.02 1pun s GLN 5 Ca -0.02 -0.76 -0.08 0.00 0.02 0.00 0.00 55.36 54.52 1pun s GLN 5 Cb -0.11 -2.82 0.02 0.00 1.00 0.00 0.00 33.01 31.10 1pun s GLN 5 CO -0.09 0.48 0.23 0.42 -2.12 0.00 0.00 175.29 174.21 1pun s ILE 6 N -1.84 0.00 -0.10 1.08 1.09 0.40 -3.87 121.20 117.96 1pun s ILE 6 Ca 0.33 -0.01 0.01 0.00 -1.10 0.00 0.00 60.65 59.88 1pun s ILE 6 Cb -0.10 -0.33 0.02 0.00 -1.06 0.00 0.00 42.46 40.98 1pun s ILE 6 CO 0.27 -0.01 -0.13 0.00 -0.10 0.00 0.00 174.94 174.97 1pun s ALA 7 N 0.09 1.53 0.13 9.38 0.00 -1.24 -0.01 121.76 131.64 1pun s ALA 7 Ca -0.00 -0.63 0.04 0.00 0.00 0.00 0.00 51.96 51.37 1pun s ALA 7 Cb -0.02 -0.80 -0.04 0.00 0.00 0.00 0.00 23.12 22.26 1pun s ALA 7 CO 0.00 -0.12 -0.10 0.14 0.00 0.00 0.00 175.76 175.68 1pun s VAL 8 N 1.10 1.12 -0.01 0.00 -7.23 0.50 -3.65 120.40 112.22 1pun s VAL 8 Ca -0.05 -1.95 -0.18 0.00 -1.81 0.00 0.00 61.98 57.99 1pun s VAL 8 Cb -0.14 -1.72 0.03 0.00 0.56 0.00 0.00 36.38 35.11 1pun s VAL 8 CO -0.02 -0.69 0.38 -0.83 -0.31 0.00 0.00 175.10 173.62 1pun s GLY 9 N -2.97 -0.23 -0.29 2.32 0.00 -1.08 0.81 107.32 105.89 1pun s GLY 9 Ca 0.14 0.46 -0.17 0.00 0.00 0.00 0.00 44.72 45.15 1pun s GLY 9 CO 0.00 0.22 0.46 -1.50 0.00 0.00 0.00 173.10 172.29 1pun s ILE 10 N -1.48 5.09 -0.47 0.90 2.07 -1.19 -4.00 121.20 122.12 1pun s ILE 10 Ca -0.12 0.63 -0.29 0.00 -1.41 0.00 0.00 60.65 59.46 1pun s ILE 10 Cb -0.04 -3.82 0.03 0.00 0.13 0.00 0.00 42.46 38.77 1pun s ILE 10 CO 0.04 0.04 1.15 -0.63 -1.91 0.00 0.00 174.94 173.63 1pun s ILE 11 N 2.24 4.19 0.43 2.00 1.01 -1.26 -2.64 121.20 127.18 1pun s ILE 11 Ca 0.18 1.22 -0.21 0.00 0.00 0.00 0.00 60.65 61.84 1pun s ILE 11 Cb -0.16 -4.58 -0.11 0.00 0.01 0.00 0.00 42.46 37.62 1pun s ILE 11 CO 0.10 -0.99 0.96 -0.13 0.00 0.00 0.00 174.94 174.89 1pun s ARG 12 N 4.47 4.19 0.46 2.79 1.81 -1.23 -2.42 118.95 129.03 1pun s ARG 12 Ca 0.49 1.16 0.06 0.00 -1.72 0.00 0.00 55.73 55.72 1pun s ARG 12 Cb -0.08 -2.19 -0.02 0.00 -0.45 0.00 0.00 34.95 32.22 1pun s ARG 12 CO 0.32 -0.07 0.27 1.21 -0.68 0.00 0.00 175.30 176.35 1pun s ASN 13 N -2.13 4.58 0.36 0.23 2.47 -1.13 -3.13 114.94 116.18 1pun s ASN 13 Ca 0.62 -1.12 0.17 0.00 0.42 0.00 0.00 52.86 52.96 1pun s ASN 13 Cb -0.10 -0.14 1.15 0.00 -1.45 0.00 0.00 41.25 40.71 1pun s ASN 13 CO 0.14 -0.76 1.66 -0.08 -3.72 0.00 0.00 177.10 174.34 1pun h GLU 14 N 1.14 0.27 0.00 0.43 4.22 -1.86 -3.17 114.58 115.61 1pun h GLU 14 Ca -0.41 -0.02 0.00 0.00 0.08 0.00 0.00 59.36 59.02 1pun h GLU 14 Cb 1.28 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.46 1pun h GLU 14 CO 0.64 0.18 -0.73 -1.71 -2.18 0.00 0.00 179.01 175.21 1pun n ASN 15 N -4.98 1.53 0.00 1.04 5.15 -1.26 -5.03 115.26 111.72 1pun n ASN 15 Ca 0.32 0.32 0.00 0.00 -0.60 0.00 0.00 54.58 54.62 1pun n ASN 15 Cb 1.05 -0.71 0.00 0.00 -0.53 0.00 0.00 39.78 39.59 1pun n ASN 15 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1pun n ASN 16 N -4.08 0.00 -4.58 1.20 4.13 -1.20 -5.13 115.26 105.60 1pun n ASN 16 Ca -0.10 0.00 -0.38 0.00 1.68 0.00 0.00 54.58 55.78 1pun n ASN 16 Cb 0.38 0.00 -0.11 0.00 -1.54 0.00 0.00 39.78 38.51 1pun n ASN 16 CO 0.00 0.00 0.00 -1.83 0.28 0.00 0.00 177.26 175.71 1pun s GLU 17 N 0.00 3.93 -0.28 3.52 1.03 -1.26 -4.51 118.70 121.13 1pun s GLU 17 Ca 0.00 -0.33 -0.11 0.00 0.03 0.00 0.00 54.97 54.56 1pun s GLU 17 Cb 0.00 -3.60 -0.04 0.00 -0.80 0.00 0.00 34.13 29.69 1pun s GLU 17 CO 0.00 -0.14 0.18 -1.50 -1.33 0.00 0.00 175.26 172.47 1pun s ILE 18 N 1.62 5.16 -0.57 1.83 -1.16 0.50 -2.86 121.20 125.73 1pun s ILE 18 Ca 0.07 0.09 -0.26 0.00 -0.51 0.00 0.00 60.65 60.04 1pun s ILE 18 Cb -0.15 -3.47 -0.08 0.00 0.61 0.00 0.00 42.46 39.37 1pun s ILE 18 CO 0.09 0.24 2.34 0.12 -2.81 0.00 0.00 174.94 174.92 1pun s PHE 19 N 1.74 1.16 -0.06 3.50 5.36 -1.01 -2.95 117.98 125.71 1pun s PHE 19 Ca 0.07 1.54 -0.05 0.00 -0.96 0.00 0.00 56.93 57.53 1pun s PHE 19 Cb -0.16 -3.62 -0.04 0.00 -0.34 0.00 0.00 43.02 38.86 1pun s PHE 19 CO 0.10 -2.31 0.17 0.96 -1.46 0.00 0.00 175.22 172.68 1pun s ILE 20 N 12.30 5.46 -0.30 3.12 -4.36 -1.23 -4.51 121.20 131.67 1pun s ILE 20 Ca 0.93 0.05 -0.29 0.00 -0.26 0.00 0.00 60.65 61.08 1pun s ILE 20 Cb -0.15 -3.48 -0.01 0.00 1.25 0.00 0.00 42.46 40.06 1pun s ILE 20 CO 0.21 0.47 1.62 0.42 0.24 0.00 0.00 174.94 177.90 1pun s THR 21 N -1.18 3.69 0.06 8.37 -4.23 0.41 -3.80 115.64 118.95 1pun s THR 21 Ca 0.21 0.74 0.03 0.00 -1.18 0.00 0.00 61.69 61.50 1pun s THR 21 Cb -0.12 -3.81 -0.03 0.00 1.34 0.00 0.00 72.50 69.88 1pun s THR 21 CO 0.11 -0.44 -0.10 -0.60 -0.54 0.00 0.00 174.62 173.06 1pun s ARG 22 N 5.03 0.65 0.00 3.99 3.52 -1.25 -0.28 118.95 130.62 1pun s ARG 22 Ca 0.71 -0.86 0.00 0.00 -0.13 0.00 0.00 55.73 55.45 1pun s ARG 22 Cb -0.21 -0.49 0.00 0.00 -1.56 0.00 0.00 34.95 32.69 1pun s ARG 22 CO 0.31 0.10 0.00 2.89 -0.81 0.00 0.00 175.30 177.79 1pun n ARG 23 N 1.31 0.00 0.00 5.12 1.85 -1.23 -4.05 116.66 119.66 1pun n ARG 23 Ca -0.22 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.63 1pun n ARG 23 Cb 0.55 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 31.96 1pun n ARG 23 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1pun n ALA 24 N 5.43 0.00 -1.19 2.89 0.00 -1.25 -4.67 120.51 121.73 1pun n ALA 24 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.38 1pun n ALA 24 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.42 1pun n ALA 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pun n ALA 25 N 0.00 -0.10 -1.00 0.00 0.00 -1.26 -4.76 120.51 113.39 1pun n ALA 25 Ca 0.00 0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.54 1pun n ALA 25 Cb 0.00 -1.07 0.00 0.00 0.00 0.00 0.00 19.45 18.38 1pun n ALA 25 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 1pun n ASP 26 N 0.04 0.00 0.00 0.00 5.68 -1.26 -5.08 116.55 115.92 1pun n ASP 26 Ca -0.06 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.23 1pun n ASP 26 Cb 0.30 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.28 1pun n ASP 26 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1pun n ALA 27 N -2.31 0.00 -3.23 2.12 0.00 -1.26 -5.06 120.51 110.77 1pun n ALA 27 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.12 1pun n ALA 27 Cb 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 19.45 19.28 1pun n ALA 27 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 1pun s HIS 28 N 0.00 2.57 -0.75 0.00 5.04 -1.26 -4.71 115.29 116.18 1pun s HIS 28 Ca 0.00 -1.04 -0.01 0.00 -1.54 0.00 0.00 55.06 52.47 1pun s HIS 28 Cb 0.00 -1.72 0.00 0.00 0.04 0.00 0.00 32.58 30.90 1pun s HIS 28 CO 0.00 -0.42 0.63 -1.33 -2.34 0.00 0.00 174.74 171.29 1pun n MET 29 N 3.53 -4.22 0.24 2.88 2.81 -1.26 -3.77 117.12 117.33 1pun n MET 29 Ca -0.19 0.51 0.16 0.00 -1.81 0.00 0.00 57.70 56.37 1pun n MET 29 Cb 0.53 -4.54 0.80 0.00 -0.71 0.00 0.00 33.22 29.31 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 0.56 1.00 0.00 3.04 0.00 -1.87 -1.43 119.26 120.57 1pun h ALA 30 Ca -0.35 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.56 1pun h ALA 30 Cb 1.21 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.00 1pun h ALA 30 CO 0.31 0.00 0.00 -1.71 0.00 0.00 0.00 179.25 177.85 1pun n ASN 31 N -2.66 0.00 -2.06 0.00 2.85 -1.20 -2.85 115.26 109.34 1pun n ASN 31 Ca -0.01 0.08 -0.13 0.00 -0.11 0.00 0.00 54.58 54.41 1pun n ASN 31 Cb 0.12 -0.32 0.24 0.00 1.24 0.00 0.00 39.78 41.06 1pun n ASN 31 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 1pun n LYS 32 N -1.32 3.04 -0.47 1.20 3.00 -0.54 -2.18 118.16 120.89 1pun n LYS 32 Ca 0.09 -2.92 -0.14 0.00 -0.00 0.00 0.00 58.31 55.34 1pun n LYS 32 Cb 0.17 -2.16 -0.01 0.00 0.00 0.00 0.00 35.03 33.02 1pun n LYS 32 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.40 177.29 1pun n LEU 33 N -0.52 3.14 -4.87 3.14 7.94 -0.76 -4.30 117.00 120.77 1pun n LEU 33 Ca 0.47 -2.19 -0.27 0.00 -1.11 0.00 0.00 56.01 52.92 1pun n LEU 33 Cb 1.47 -0.87 -0.02 0.00 0.53 0.00 0.00 43.42 44.53 1pun n LEU 33 CO 0.49 -0.01 -0.01 -0.70 -1.11 0.00 0.00 177.39 176.05 1pun s GLU 34 N 3.87 2.26 0.40 1.96 2.12 0.62 -4.19 118.70 125.74 1pun s GLU 34 Ca 0.26 -2.03 0.08 0.00 0.36 0.00 0.00 54.97 53.63 1pun s GLU 34 Cb 0.07 -2.03 -0.08 0.00 0.26 0.00 0.00 34.13 32.35 1pun s GLU 34 CO -0.02 -0.53 -0.01 -0.59 -0.54 0.00 0.00 175.26 173.57 1pun s PHE 35 N -2.76 2.50 1.05 5.30 -0.71 -1.26 0.15 117.98 122.25 1pun s PHE 35 Ca 0.32 -0.63 -0.21 0.00 -1.04 0.00 0.00 56.93 55.36 1pun s PHE 35 Cb -0.01 -1.70 -0.03 0.00 -1.21 0.00 0.00 43.02 40.07 1pun s PHE 35 CO 0.19 0.47 -0.54 -0.35 -1.34 0.00 0.00 175.22 173.66 1pun n PRO 36 N -0.94 -0.78 0.00 1.99 -0.04 -1.26 -4.72 135.00 129.25 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 -1.42 0.00 0.00 -0.04 0.00 0.00 33.50 32.70 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 2.84 0.55 0.00 -1.25 -2.65 105.19 108.12 1pun n GLY 37 Ca 0.00 -0.83 -0.21 0.00 0.00 0.00 0.00 46.02 44.99 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 0.45 0.00 -0.02 0.00 -1.24 -3.71 107.32 101.02 1pun s GLY 38 Ca 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 44.72 44.65 1pun s GLY 38 CO 0.00 0.71 0.00 1.17 0.00 0.00 0.00 173.10 174.98 1pun n LYS 39 N 4.47 0.00 0.08 2.90 4.81 -1.26 -4.96 118.16 124.19 1pun n LYS 39 Ca -0.18 0.21 -0.05 0.00 -0.87 0.00 0.00 58.31 57.41 1pun n LYS 39 Cb 0.50 -2.11 0.12 0.00 0.02 0.00 0.00 35.03 33.57 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 -1.83 -3.36 117.51 119.91 1pun h ILE 40 Ca 0.00 -1.92 0.00 0.00 1.55 0.00 0.00 64.86 64.49 1pun h ILE 40 Cb 0.13 1.95 0.00 0.00 -0.27 0.00 0.00 36.82 38.63 1pun h ILE 40 CO 0.00 0.57 0.00 -1.84 -1.05 0.00 0.00 178.15 175.83 1pun n GLU 41 N -3.90 0.00 0.00 0.16 0.28 -1.25 -4.44 120.64 111.50 1pun n GLU 41 Ca -0.02 0.27 0.00 0.00 -0.16 0.00 0.00 57.16 57.25 1pun n GLU 41 Cb 0.60 -0.81 0.00 0.00 1.43 0.00 0.00 31.44 32.66 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 -0.58 0.00 -0.73 3.44 2.81 -1.26 -2.83 117.12 117.97 1pun n MET 42 Ca 0.00 0.00 -0.01 0.00 -1.81 0.00 0.00 57.70 55.88 1pun n MET 42 Cb 0.00 0.00 -0.01 0.00 -0.71 0.00 0.00 33.22 32.50 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 -0.29 0.00 3.03 0.00 -1.26 -5.11 105.19 101.56 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 -0.04 1.55 -3.70 1.61 2.13 -1.13 -5.08 120.64 115.99 1pun n GLU 44 Ca -0.06 0.00 -0.20 0.00 0.66 0.00 0.00 57.16 57.56 1pun n GLU 44 Cb 0.37 0.00 -0.01 0.00 0.27 0.00 0.00 31.44 32.07 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 0.66 4.41 0.55 6.31 2.01 -1.26 -4.77 115.64 123.55 1pun s THR 45 Ca 0.00 -1.06 0.44 0.00 0.31 0.00 0.00 61.69 61.38 1pun s THR 45 Cb 0.00 -3.52 0.65 0.00 0.01 0.00 0.00 72.50 69.64 1pun s THR 45 CO 0.00 -0.22 1.69 1.55 -0.69 0.00 0.00 174.62 176.94 1pun h PRO 46 N 1.05 0.00 0.00 4.92 0.13 -1.99 0.30 132.00 136.42 1pun h PRO 46 Ca -0.48 -0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.32 1pun h PRO 46 Cb 1.25 -0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.32 1pun h PRO 46 CO 0.56 0.00 -2.16 0.39 -0.23 0.00 0.00 178.00 176.56 1pun n GLU 47 N -4.05 0.47 0.00 0.86 4.71 -1.26 -4.52 120.64 116.85 1pun n GLU 47 Ca 0.35 0.16 0.09 0.00 -0.01 0.00 0.00 57.16 57.76 1pun n GLU 47 Cb 1.65 -1.31 0.47 0.00 -1.01 0.00 0.00 31.44 31.24 1pun n GLU 47 CO 0.00 0.00 0.00 1.04 0.09 0.00 0.00 177.13 178.26 1pun n GLN 48 N -3.60 0.32 -0.06 3.49 6.02 -0.86 -1.60 117.38 121.09 1pun n GLN 48 Ca -0.39 0.09 -0.12 0.00 -0.01 0.00 0.00 57.00 56.57 1pun n GLN 48 Cb 0.83 -1.50 -0.11 0.00 1.02 0.00 0.00 30.24 30.47 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 2.91 -0.00 0.21 -1.58 0.00 -0.65 -3.26 119.26 116.89 1pun h ALA 49 Ca 0.00 -0.43 -0.32 0.00 0.00 0.00 0.00 54.91 54.16 1pun h ALA 49 Cb 0.13 0.00 0.03 0.00 0.00 0.00 0.00 17.79 17.95 1pun h ALA 49 CO 0.00 -0.02 -1.39 -0.24 0.00 0.00 0.00 179.25 177.60 1pun h VAL 50 N -0.97 1.35 -0.93 0.00 3.04 -1.77 -3.26 116.25 113.71 1pun h VAL 50 Ca -0.00 -2.80 0.20 0.00 -1.01 0.00 0.00 66.70 63.09 1pun h VAL 50 Cb 0.86 2.99 -0.07 0.00 -2.01 0.00 0.00 31.29 33.06 1pun h VAL 50 CO 0.00 0.83 0.61 0.58 -1.01 0.00 0.00 177.57 178.58 1pun h VAL 51 N 0.13 0.68 0.00 1.51 2.07 -1.46 1.63 116.25 120.81 1pun h VAL 51 Ca -0.21 -0.16 -0.14 0.00 0.82 0.00 0.00 66.70 67.01 1pun h VAL 51 Cb 2.10 0.16 -0.02 0.00 -1.52 0.00 0.00 31.29 32.00 1pun h VAL 51 CO 0.25 0.09 -0.64 -0.09 0.02 0.00 0.00 177.57 177.20 1pun h ARG 52 N 0.48 0.00 0.09 1.57 9.65 -1.64 -3.04 114.38 121.49 1pun h ARG 52 Ca 0.50 0.00 -0.26 0.00 -1.10 0.00 0.00 59.98 59.12 1pun h ARG 52 Cb 1.13 0.00 0.01 0.00 -1.39 0.00 0.00 29.97 29.71 1pun h ARG 52 CO -0.22 0.64 -1.15 0.93 2.80 0.00 0.00 179.97 182.98 1pun h GLU 53 N 0.00 0.33 -0.62 0.20 3.07 -0.14 -2.61 114.58 114.81 1pun h GLU 53 Ca -0.01 -0.47 0.13 0.00 -0.50 0.00 0.00 59.36 58.51 1pun h GLU 53 Cb 1.35 0.16 -0.11 0.00 -0.84 0.00 0.00 28.75 29.31 1pun h GLU 53 CO 0.08 1.19 -0.07 1.25 -1.40 0.00 0.00 179.01 180.06 1pun h LEU 54 N 0.13 -0.41 -0.27 1.33 5.85 0.22 2.06 115.31 124.23 1pun h LEU 54 Ca -0.12 0.17 -0.14 0.00 0.84 0.00 0.00 57.88 58.63 1pun h LEU 54 Cb 1.84 0.32 -0.02 0.00 0.37 0.00 0.00 40.66 43.17 1pun h LEU 54 CO 0.19 -0.16 -0.64 -0.61 -0.34 0.00 0.00 178.44 176.88 1pun h GLN 55 N 0.06 0.00 0.00 1.25 4.15 -1.61 -0.88 115.11 118.08 1pun h GLN 55 Ca 0.31 0.00 -0.12 0.00 0.77 0.00 0.00 58.65 59.61 1pun h GLN 55 Cb 0.50 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.18 1pun h GLN 55 CO -0.58 0.64 -0.57 1.49 -1.93 0.00 0.00 178.83 177.88 1pun h GLU 56 N 0.00 0.00 -0.16 1.69 4.81 -0.13 0.76 114.58 121.55 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 1.38 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.76 1pun h GLU 56 CO 0.08 0.57 0.00 0.39 -0.73 0.00 0.00 179.01 179.33 1pun n GLU 57 N -3.38 1.60 0.00 1.92 4.71 0.67 0.21 120.64 126.36 1pun n GLU 57 Ca 0.01 -1.63 0.00 0.00 -0.01 0.00 0.00 57.16 55.53 1pun n GLU 57 Cb 0.70 -1.29 0.00 0.00 -1.01 0.00 0.00 31.44 29.84 1pun n GLU 57 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 1pun n VAL 58 N 0.77 0.00 0.00 2.62 0.31 -0.34 -4.02 118.33 117.68 1pun n VAL 58 Ca 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.43 1pun n VAL 58 Cb 0.39 -0.38 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 1pun n VAL 58 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pun n GLY 59 N 2.01 0.51 0.76 2.92 0.00 0.26 0.13 105.19 111.78 1pun n GLY 59 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.96 1pun n GLY 59 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1pun n ILE 60 N 0.00 0.00 -3.76 -0.61 0.13 -1.26 -4.84 119.36 109.02 1pun n ILE 60 Ca 0.00 -0.18 -0.35 0.00 -1.10 0.00 0.00 62.75 61.13 1pun n ILE 60 Cb 0.00 -1.71 -0.10 0.00 -0.84 0.00 0.00 39.64 36.99 1pun n ILE 60 CO 0.00 0.00 0.00 0.42 2.80 0.00 0.00 176.55 179.77 1pun s THR 61 N -1.54 3.56 0.08 9.51 -4.23 -1.26 -4.91 115.64 116.84 1pun s THR 61 Ca 0.15 -3.23 0.04 0.00 -1.18 0.00 0.00 61.69 57.47 1pun s THR 61 Cb -0.01 -3.32 -0.04 0.00 1.34 0.00 0.00 72.50 70.47 1pun s THR 61 CO 0.11 -0.90 0.03 -2.16 -0.54 0.00 0.00 174.62 171.15 1pun s PRO 62 N -0.37 2.67 -1.23 3.99 0.04 -1.26 -2.82 135.00 136.02 1pun s PRO 62 Ca 0.19 -0.78 -0.20 0.00 0.04 0.00 0.00 61.00 60.25 1pun s PRO 62 Cb -0.19 -2.61 -0.02 0.00 0.04 0.00 0.00 34.50 31.72 1pun s PRO 62 CO -0.05 0.55 1.86 1.04 0.04 0.00 0.00 177.00 180.45 1pun n GLN 63 N 0.58 2.34 -4.65 4.56 6.02 0.41 -4.83 117.38 121.80 1pun n GLN 63 Ca -0.10 -2.79 -0.28 0.00 -0.01 0.00 0.00 57.00 53.82 1pun n GLN 63 Cb 0.52 -3.57 -0.17 0.00 1.02 0.00 0.00 30.24 28.04 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 7.46 1.91 -0.87 1.08 2.46 -1.23 0.12 115.29 126.22 1pun s HIS 64 Ca 0.61 -0.82 0.00 0.00 0.47 0.00 0.00 55.06 55.32 1pun s HIS 64 Cb 0.03 -1.36 0.00 0.00 -0.13 0.00 0.00 32.58 31.12 1pun s HIS 64 CO 0.10 -0.40 0.00 0.34 -2.47 0.00 0.00 174.74 172.31 1pun n PHE 65 N 3.94 0.00 -1.02 3.88 7.35 -1.25 -4.93 117.46 125.43 1pun n PHE 65 Ca -0.20 0.00 0.13 0.00 -0.76 0.00 0.00 57.45 56.61 1pun n PHE 65 Cb 0.52 0.00 -0.06 0.00 0.35 0.00 0.00 39.48 40.29 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 0.52 -5.76 -4.01 -2.13 2.88 -1.26 -2.78 113.62 101.09 1pun n SER 66 Ca 0.00 0.91 -0.28 0.00 -1.33 0.00 0.00 58.87 58.17 1pun n SER 66 Cb 0.00 -3.41 -0.17 0.00 -0.75 0.00 0.00 64.21 59.88 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 -6.42 1.57 0.08 2.46 0.20 -1.26 0.16 118.68 115.48 1pun s LEU 67 Ca 0.00 -0.39 -0.12 0.00 0.69 0.00 0.00 54.13 54.31 1pun s LEU 67 Cb 0.00 -1.01 -0.21 0.00 -0.43 0.00 0.00 46.19 44.54 1pun s LEU 67 CO 0.00 -0.03 1.21 2.19 -0.29 0.00 0.00 176.35 179.43 1pun h PHE 68 N 7.66 0.97 -1.43 5.38 -0.00 -1.52 -3.42 116.94 124.58 1pun h PHE 68 Ca -0.32 -0.53 0.11 0.00 -0.00 0.00 0.00 57.97 57.22 1pun h PHE 68 Cb 1.16 -0.11 -0.28 0.00 -0.00 0.00 0.00 35.95 36.72 1pun h PHE 68 CO 0.48 1.37 0.57 -2.00 -0.00 0.00 0.00 178.31 178.73 1pun s GLU 69 N -3.29 0.35 -0.08 6.09 2.12 -1.22 -5.02 118.70 117.65 1pun s GLU 69 Ca -0.09 0.44 0.05 0.00 0.36 0.00 0.00 54.97 55.73 1pun s GLU 69 Cb 0.07 0.16 -0.00 0.00 0.26 0.00 0.00 34.13 34.62 1pun s GLU 69 CO 0.91 -0.05 -0.23 0.21 -0.54 0.00 0.00 175.26 175.57 1pun s LYS 70 N 0.31 2.68 -0.31 4.30 2.20 -1.26 -0.76 119.74 126.90 1pun s LYS 70 Ca 0.03 -0.84 -0.10 0.00 -0.36 0.00 0.00 55.97 54.70 1pun s LYS 70 Cb -0.05 -2.13 -0.01 0.00 -1.51 0.00 0.00 37.83 34.13 1pun s LYS 70 CO -0.10 0.25 0.16 -1.17 -0.36 0.00 0.00 175.35 174.14 1pun s LEU 71 N 0.14 4.14 -0.32 5.43 2.96 0.55 -4.95 118.68 126.63 1pun s LEU 71 Ca -0.12 -0.46 -0.01 0.00 -0.22 0.00 0.00 54.13 53.32 1pun s LEU 71 Cb -0.16 -2.03 0.06 0.00 0.50 0.00 0.00 46.19 44.57 1pun s LEU 71 CO 0.06 -0.18 0.03 -0.70 -1.32 0.00 0.00 176.35 174.23 1pun s GLU 72 N 1.64 2.28 -0.06 1.98 2.12 -1.26 -0.61 118.70 124.79 1pun s GLU 72 Ca 0.05 -1.40 -0.03 0.00 0.36 0.00 0.00 54.97 53.95 1pun s GLU 72 Cb -0.17 -3.22 0.04 0.00 0.26 0.00 0.00 34.13 31.04 1pun s GLU 72 CO 0.07 -0.71 0.14 -0.47 -0.54 0.00 0.00 175.26 173.75 1pun s TYR 73 N 1.20 -0.15 -0.17 5.30 5.04 -1.16 -5.08 117.35 122.32 1pun s TYR 73 Ca -0.02 0.46 0.01 0.00 -2.44 0.00 0.00 57.07 55.08 1pun s TYR 73 Cb -0.20 -0.11 0.02 0.00 0.35 0.00 0.00 41.96 42.02 1pun s TYR 73 CO -0.02 -0.17 -0.18 -1.83 -1.34 0.00 0.00 175.55 172.01 1pun s GLU 74 N 1.24 2.75 0.61 4.97 -1.05 -1.26 -2.44 118.70 123.53 1pun s GLU 74 Ca -0.08 -0.74 -0.08 0.00 -0.15 0.00 0.00 54.97 53.92 1pun s GLU 74 Cb -0.12 -2.41 -0.00 0.00 -0.44 0.00 0.00 34.13 31.16 1pun s GLU 74 CO -0.06 -0.22 0.95 -0.06 0.95 0.00 0.00 175.26 176.83 1pun s PHE 75 N 1.35 3.36 -0.76 4.83 0.40 -0.86 -4.84 117.98 121.47 1pun s PHE 75 Ca 0.05 0.86 -0.16 0.00 -0.60 0.00 0.00 56.93 57.08 1pun s PHE 75 Cb -0.13 -2.76 -0.20 0.00 0.51 0.00 0.00 43.02 40.44 1pun s PHE 75 CO -0.12 -0.83 2.00 -0.35 0.70 0.00 0.00 175.22 176.62 1pun n PRO 76 N -2.67 0.18 -0.72 0.24 -0.04 -1.26 0.21 135.00 130.94 1pun n PRO 76 Ca 0.05 -0.56 0.00 0.00 -0.04 0.00 0.00 63.50 62.94 1pun n PRO 76 Cb 0.57 -2.34 0.00 0.00 -0.04 0.00 0.00 33.50 31.69 1pun n PRO 76 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1pun n ASP 77 N 11.91 -0.61 -4.07 3.54 8.00 -1.26 -5.09 116.55 128.99 1pun n ASP 77 Ca 0.44 0.00 -0.11 0.00 0.71 0.00 0.00 54.79 55.83 1pun n ASP 77 Cb 0.36 -0.20 -0.11 0.00 -0.02 0.00 0.00 41.12 41.14 1pun n ASP 77 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 1pun s ARG 78 N -1.88 0.54 -0.22 -1.24 6.06 0.57 -3.84 118.95 118.93 1pun s ARG 78 Ca 0.00 -0.87 -0.03 0.00 -2.50 0.00 0.00 55.73 52.32 1pun s ARG 78 Cb 0.00 -0.13 0.11 0.00 0.06 0.00 0.00 34.95 34.99 1pun s ARG 78 CO 0.00 -0.00 0.27 -1.01 -2.50 0.00 0.00 175.30 172.06 1pun s HIS 79 N -2.06 -0.45 -0.02 5.12 3.76 0.32 -2.04 115.29 119.92 1pun s HIS 79 Ca -0.06 0.36 0.07 0.00 -0.15 0.00 0.00 55.06 55.28 1pun s HIS 79 Cb -0.05 -0.26 -0.02 0.00 1.11 0.00 0.00 32.58 33.36 1pun s HIS 79 CO -0.02 -0.67 -0.24 -1.50 -0.85 0.00 0.00 174.74 171.47 1pun s ILE 80 N 2.39 1.87 -0.10 0.60 2.07 -1.02 0.71 121.20 127.73 1pun s ILE 80 Ca 0.09 -1.00 -0.02 0.00 -1.41 0.00 0.00 60.65 58.31 1pun s ILE 80 Cb -0.15 -1.56 0.03 0.00 0.13 0.00 0.00 42.46 40.91 1pun s ILE 80 CO -0.15 0.53 0.00 -0.89 -1.91 0.00 0.00 174.94 172.52 1pun s THR 81 N -0.48 0.44 -0.25 4.00 2.01 -0.79 -3.01 115.64 117.55 1pun s THR 81 Ca 0.07 -0.02 -0.01 0.00 0.31 0.00 0.00 61.69 62.04 1pun s THR 81 Cb -0.10 -0.65 0.03 0.00 0.01 0.00 0.00 72.50 71.79 1pun s THR 81 CO -0.00 0.19 -0.07 -0.76 -0.69 0.00 0.00 174.62 173.29 1pun s LEU 82 N 1.94 3.26 -0.23 4.42 1.43 0.22 0.15 118.68 129.88 1pun s LEU 82 Ca 0.04 -0.98 -0.07 0.00 -1.03 0.00 0.00 54.13 52.10 1pun s LEU 82 Cb -0.13 -1.65 -0.03 0.00 0.03 0.00 0.00 46.19 44.41 1pun s LEU 82 CO -0.06 -0.15 0.04 0.26 0.23 0.00 0.00 176.35 176.68 1pun s TRP 83 N 1.29 3.08 -0.20 0.29 0.51 0.99 0.20 118.94 125.11 1pun s TRP 83 Ca -0.01 -0.40 -0.09 0.00 -2.12 0.00 0.00 56.10 53.48 1pun s TRP 83 Cb -0.17 -2.17 -0.04 0.00 -0.81 0.00 0.00 33.47 30.27 1pun s TRP 83 CO -0.05 -0.28 0.09 -0.06 -0.51 0.00 0.00 176.95 176.15 1pun s PHE 84 N 1.30 3.29 -0.23 -1.98 0.40 0.06 0.19 117.98 121.00 1pun s PHE 84 Ca 0.04 0.14 -0.07 0.00 -0.60 0.00 0.00 56.93 56.44 1pun s PHE 84 Cb -0.15 -2.14 -0.03 0.00 0.51 0.00 0.00 43.02 41.22 1pun s PHE 84 CO 0.03 0.15 0.07 -1.58 0.70 0.00 0.00 175.22 174.58 1pun s TRP 85 N 0.53 3.11 -0.82 0.36 0.52 0.24 -1.46 118.94 121.43 1pun s TRP 85 Ca 0.05 -0.31 -0.26 0.00 0.02 0.00 0.00 56.10 55.60 1pun s TRP 85 Cb -0.12 -2.20 0.04 0.00 -1.15 0.00 0.00 33.47 30.03 1pun s TRP 85 CO 0.00 -0.25 1.32 -1.17 0.02 0.00 0.00 176.95 176.88 1pun s LEU 86 N 1.35 3.28 0.40 2.99 2.96 0.43 -3.18 118.68 126.91 1pun s LEU 86 Ca 0.05 -0.74 -0.24 0.00 -0.22 0.00 0.00 54.13 52.98 1pun s LEU 86 Cb -0.15 -2.56 -0.09 0.00 0.50 0.00 0.00 46.19 43.89 1pun s LEU 86 CO 0.04 -1.74 1.06 -0.69 -1.32 0.00 0.00 176.35 173.69 1pun s VAL 87 N 5.50 3.67 -0.08 1.68 1.01 -1.08 -3.91 120.40 127.18 1pun s VAL 87 Ca 0.38 1.28 0.03 0.00 0.00 0.00 0.00 61.98 63.67 1pun s VAL 87 Cb -0.06 -3.66 -0.07 0.00 0.00 0.00 0.00 36.38 32.59 1pun s VAL 87 CO 0.08 0.01 -0.03 1.21 0.00 0.00 0.00 175.10 176.37 1pun n GLU 88 N -0.09 1.53 -3.67 2.72 2.13 -0.09 -3.50 120.64 119.68 1pun n GLU 88 Ca 0.05 0.02 -0.07 0.00 0.66 0.00 0.00 57.16 57.83 1pun n GLU 88 Cb 0.49 -1.18 -0.02 0.00 0.27 0.00 0.00 31.44 31.01 1pun n GLU 88 CO 0.00 0.00 0.00 0.50 -0.41 0.00 0.00 177.13 177.22 1pun s ARG 89 N -2.18 1.29 0.00 5.31 3.52 0.33 -3.91 118.95 123.31 1pun s ARG 89 Ca -0.08 -0.64 -0.02 0.00 -0.13 0.00 0.00 55.73 54.86 1pun s ARG 89 Cb 0.03 0.49 -0.01 0.00 -1.56 0.00 0.00 34.95 33.90 1pun s ARG 89 CO 0.25 -0.58 0.03 1.67 -0.81 0.00 0.00 175.30 175.86 1pun s TRP 90 N -3.51 0.09 0.09 5.12 -2.14 -1.24 0.15 118.94 117.50 1pun s TRP 90 Ca 0.08 -0.18 -0.18 0.00 2.66 0.00 0.00 56.10 58.48 1pun s TRP 90 Cb -0.02 -0.08 -0.07 0.00 -3.10 0.00 0.00 33.47 30.20 1pun s TRP 90 CO -0.02 -0.14 0.56 -2.00 -2.66 0.00 0.00 176.95 172.69 1pun s GLU 91 N -0.82 4.14 4.57 3.25 -6.30 -1.13 -4.84 118.70 117.57 1pun s GLU 91 Ca -0.09 0.67 0.00 0.00 -2.50 0.00 0.00 54.97 53.05 1pun s GLU 91 Cb -0.06 -3.17 0.00 0.00 0.00 0.00 0.00 34.13 30.91 1pun s GLU 91 CO -0.00 0.61 0.00 0.41 0.02 0.00 0.00 175.26 176.30 1pun n GLY 92 N 1.52 1.26 2.99 -1.50 0.00 -1.26 -4.48 105.19 103.72 1pun n GLY 92 Ca -0.09 0.48 -0.16 0.00 0.00 0.00 0.00 46.02 46.24 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 0.52 0.02 1.61 2.12 -1.26 -5.13 118.70 116.57 1pun s GLU 93 Ca 0.00 -0.27 -0.30 0.00 0.36 0.00 0.00 54.97 54.76 1pun s GLU 93 Cb 0.00 -0.49 -0.04 0.00 0.26 0.00 0.00 34.13 33.86 1pun s GLU 93 CO 0.00 0.13 1.13 -2.14 -0.54 0.00 0.00 175.26 173.85 1pun s PRO 94 N -0.27 4.45 0.09 4.30 0.02 -1.26 -4.61 135.00 137.72 1pun s PRO 94 Ca 0.02 1.65 0.00 0.00 0.02 0.00 0.00 61.00 62.68 1pun s PRO 94 Cb -0.03 -3.42 0.00 0.00 0.02 0.00 0.00 34.50 31.07 1pun s PRO 94 CO -0.00 -0.24 0.00 -2.67 -0.33 0.00 0.00 177.00 173.76 1pun n TRP 95 N 4.18 -0.73 0.00 6.54 4.27 0.20 -5.00 117.44 126.91 1pun n TRP 95 Ca 0.08 0.13 0.00 0.00 -3.89 0.00 0.00 57.50 53.82 1pun n TRP 95 Cb 0.48 0.40 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 2.02 0.58 0.00 -1.67 0.00 0.34 -3.73 105.19 102.74 1pun n GLY 96 Ca 0.00 0.79 0.00 0.00 0.00 0.00 0.00 46.02 46.81 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 -0.22 1.61 0.00 0.56 -4.70 118.16 115.42 1pun n LYS 97 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 58.31 58.25 1pun n LYS 97 Cb 0.00 0.00 0.04 0.00 0.00 0.00 0.00 35.03 35.07 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 0.82 0.00 1.64 4.11 -1.70 -3.44 114.58 116.01 1pun h GLU 98 Ca 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 59.36 59.37 1pun h GLU 98 Cb 0.00 -0.18 0.00 0.00 0.50 0.00 0.00 28.75 29.07 1pun h GLU 98 CO 0.00 0.56 0.00 0.41 0.07 0.00 0.00 179.01 180.05 1pun n GLY 99 N -1.23 0.25 3.64 1.06 0.00 -1.26 -4.99 105.19 102.66 1pun n GLY 99 Ca 0.05 -0.20 -0.43 0.00 0.00 0.00 0.00 46.02 45.44 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 4.07 0.41 1.61 1.11 -1.26 -4.98 119.66 120.63 1pun s GLN 100 Ca 0.00 1.43 -0.22 0.00 0.01 0.00 0.00 55.36 56.58 1pun s GLN 100 Cb 0.00 -3.82 -0.14 0.00 -1.01 0.00 0.00 33.01 28.05 1pun s GLN 100 CO 0.00 -0.91 0.35 -2.30 0.01 0.00 0.00 175.29 172.44 1pun n PRO 101 N 6.95 0.31 -4.46 2.91 -0.02 -1.26 -4.17 135.00 135.26 1pun n PRO 101 Ca 0.14 0.11 -0.24 0.00 -2.02 0.00 0.00 63.50 61.50 1pun n PRO 101 Cb 0.46 -1.29 -0.08 0.00 -0.02 0.00 0.00 33.50 32.57 1pun n PRO 101 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1pun s GLY 102 N -0.98 2.48 0.05 -1.23 0.00 -1.26 -3.75 107.32 102.63 1pun s GLY 102 Ca 0.62 -1.44 0.02 0.00 0.00 0.00 0.00 44.72 43.92 1pun s GLY 102 CO 0.60 -1.75 -0.07 -0.54 0.00 0.00 0.00 173.10 171.33 1pun s GLU 103 N -3.70 0.54 -0.33 2.90 0.41 -1.25 -4.93 118.70 112.35 1pun s GLU 103 Ca 0.28 -0.80 -0.28 0.00 -0.41 0.00 0.00 54.97 53.76 1pun s GLU 103 Cb 0.03 -0.26 -0.06 0.00 -1.78 0.00 0.00 34.13 32.05 1pun s GLU 103 CO 0.17 0.04 2.29 -2.67 -0.49 0.00 0.00 175.26 174.60 1pun n TRP 104 N 1.35 1.74 -4.51 1.61 4.27 -1.26 -3.54 117.44 117.11 1pun n TRP 104 Ca -0.22 -0.01 -0.25 0.00 -3.89 0.00 0.00 57.50 53.13 1pun n TRP 104 Cb 0.55 -2.68 -0.10 0.00 -1.36 0.00 0.00 31.31 27.72 1pun n TRP 104 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 1pun s MET 105 N 6.98 1.74 -0.36 -2.67 0.23 -1.15 -4.80 119.30 119.27 1pun s MET 105 Ca 1.02 -1.87 -0.28 0.00 -1.03 0.00 0.00 55.69 53.53 1pun s MET 105 Cb -0.35 -1.65 0.02 0.00 -1.53 0.00 0.00 34.83 31.32 1pun s MET 105 CO 0.34 0.19 1.05 0.45 -2.03 0.00 0.00 175.02 175.01 1pun s SER 106 N -3.56 6.82 0.42 -1.18 0.15 -1.26 0.19 113.70 115.27 1pun s SER 106 Ca 0.31 0.83 0.29 0.00 0.70 0.00 0.00 55.95 58.08 1pun s SER 106 Cb 0.00 -2.52 1.18 0.00 -1.71 0.00 0.00 66.02 62.97 1pun s SER 106 CO 0.15 -0.94 1.86 0.25 1.20 0.00 0.00 173.24 175.76 1pun h LEU 107 N 10.28 0.00 -0.99 3.45 7.12 -1.86 -3.24 115.31 130.07 1pun h LEU 107 Ca -0.22 0.00 0.04 0.00 0.13 0.00 0.00 57.88 57.84 1pun h LEU 107 Cb 1.06 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.19 1pun h LEU 107 CO 1.04 0.00 0.74 0.58 -0.13 0.00 0.00 178.44 180.67 1pun h VAL 108 N 0.00 0.03 -1.18 1.05 2.07 -1.91 -1.54 116.25 114.77 1pun h VAL 108 Ca 0.00 0.00 -0.38 0.00 0.82 0.00 0.00 66.70 67.14 1pun h VAL 108 Cb 0.45 0.29 -0.40 0.00 -1.52 0.00 0.00 31.29 30.12 1pun h VAL 108 CO 0.00 0.00 -1.19 0.61 0.02 0.00 0.00 177.57 177.01 1pun n GLY 109 N -1.42 1.89 3.74 2.17 0.00 -1.22 -5.11 105.19 105.23 1pun n GLY 109 Ca 0.02 -1.35 -0.36 0.00 0.00 0.00 0.00 46.02 44.33 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 -2.99 3.59 -0.24 0.99 0.20 -0.58 -5.01 118.68 114.64 1pun s LEU 110 Ca 0.29 2.50 0.02 0.00 0.69 0.00 0.00 54.13 57.63 1pun s LEU 110 Cb 0.44 -4.61 0.04 0.00 -0.43 0.00 0.00 46.19 41.64 1pun s LEU 110 CO 0.02 -1.84 -0.12 0.20 -0.29 0.00 0.00 176.35 174.31 1pun s ASN 111 N -1.53 4.11 0.44 3.68 -0.87 -1.26 -4.92 114.94 114.58 1pun s ASN 111 Ca 0.80 -1.13 0.29 0.00 -1.57 0.00 0.00 52.86 51.25 1pun s ASN 111 Cb -0.34 -1.55 1.08 0.00 -0.02 0.00 0.00 41.25 40.42 1pun s ASN 111 CO 0.37 -0.14 1.85 0.00 -2.57 0.00 0.00 177.10 176.62 1pun h ALA 112 N 7.86 1.00 0.09 0.60 0.00 -1.90 -2.52 119.26 124.39 1pun h ALA 112 Ca -0.28 0.00 -0.26 0.00 0.00 0.00 0.00 54.91 54.37 1pun h ALA 112 Cb 1.08 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.87 1pun h ALA 112 CO 0.53 0.00 -1.14 0.38 0.00 0.00 0.00 179.25 179.01 1pun h ASP 113 N 0.00 0.44 1.48 0.00 3.04 -1.95 -3.24 116.42 116.19 1pun h ASP 113 Ca 0.00 -0.43 0.00 0.00 -3.24 0.00 0.00 57.03 53.36 1pun h ASP 113 Cb 0.57 -0.14 0.00 0.00 -1.04 0.00 0.00 39.33 38.72 1pun h ASP 113 CO 0.00 1.30 -0.20 0.44 -2.04 0.00 0.00 179.24 178.74 1pun h ASP 114 N 0.11 0.00 -1.88 4.15 3.32 -1.80 -3.46 116.42 116.86 1pun h ASP 114 Ca -0.11 -0.04 -0.44 0.00 0.02 0.00 0.00 57.03 56.45 1pun h ASP 114 Cb 1.84 0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.40 1pun h ASP 114 CO 0.19 0.02 -0.36 0.72 -1.72 0.00 0.00 179.24 178.09 1pun s PHE 115 N -3.17 3.18 0.25 4.55 -0.71 -0.97 -1.82 117.98 119.29 1pun s PHE 115 Ca 0.08 -0.18 -0.31 0.00 -1.04 0.00 0.00 56.93 55.48 1pun s PHE 115 Cb 0.10 -1.90 -0.13 0.00 -1.21 0.00 0.00 43.02 39.88 1pun s PHE 115 CO 0.66 0.09 1.39 -0.35 -1.34 0.00 0.00 175.22 175.66 1pun n PRO 116 N -1.59 2.02 0.14 1.99 -0.04 -0.93 -4.82 135.00 131.78 1pun n PRO 116 Ca -0.02 0.72 0.12 0.00 -0.04 0.00 0.00 63.50 64.28 1pun n PRO 116 Cb 0.58 -2.36 0.51 0.00 -0.04 0.00 0.00 33.50 32.19 1pun n PRO 116 CO 0.00 0.00 0.00 -0.35 -0.04 0.00 0.00 175.50 175.11 1pun n PRO 117 N 1.87 0.19 0.26 0.54 -0.04 -1.26 -2.66 135.00 133.90 1pun n PRO 117 Ca 0.11 0.47 0.11 0.00 -0.04 0.00 0.00 63.50 64.15 1pun n PRO 117 Cb 0.32 -1.90 0.72 0.00 -0.04 0.00 0.00 33.50 32.59 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 2.21 1.53 -0.02 0.55 0.00 -1.97 -2.04 119.26 119.52 1pun h ALA 118 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1pun h ALA 118 Cb 0.31 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1pun h ALA 118 CO 0.00 0.11 -0.02 0.09 0.00 0.00 0.00 179.25 179.43 1pun n ASN 119 N -3.96 2.02 -0.21 0.00 5.03 -1.09 -4.61 115.26 112.44 1pun n ASN 119 Ca -0.02 -1.51 0.14 0.00 0.87 0.00 0.00 54.58 54.06 1pun n ASN 119 Cb 0.18 0.04 0.46 0.00 -1.02 0.00 0.00 39.78 39.44 1pun n ASN 119 CO 0.00 0.00 0.00 -0.08 -1.83 0.00 0.00 177.26 175.35 1pun h GLU 120 N 2.44 0.51 -0.80 3.52 4.81 -1.37 -2.99 114.58 120.69 1pun h GLU 120 Ca 0.00 -0.03 0.16 0.00 -0.13 0.00 0.00 59.36 59.36 1pun h GLU 120 Cb 0.53 -0.11 -0.15 0.00 0.63 0.00 0.00 28.75 29.64 1pun h GLU 120 CO 0.00 0.33 -0.19 -1.35 -0.73 0.00 0.00 179.01 177.07 1pun h PRO 121 N 0.52 0.00 0.02 0.92 0.11 -1.82 1.65 132.00 133.40 1pun h PRO 121 Ca 0.40 -0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.51 1pun h PRO 121 Cb 0.82 -0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.92 1pun h PRO 121 CO -0.15 0.00 -0.01 0.28 -0.21 0.00 0.00 178.00 177.91 1pun h VAL 122 N 0.00 1.07 0.00 3.15 2.07 -1.90 -3.32 116.25 117.32 1pun h VAL 122 Ca 0.39 -1.74 -0.00 0.00 0.82 0.00 0.00 66.70 66.16 1pun h VAL 122 Cb 0.59 2.00 -0.00 0.00 -1.52 0.00 0.00 31.29 32.36 1pun h VAL 122 CO -0.82 0.35 -0.02 0.40 0.02 0.00 0.00 177.57 177.51 1pun h ILE 123 N -0.98 0.90 -0.10 4.57 1.08 -1.48 -2.32 117.51 119.18 1pun h ILE 123 Ca -0.00 -0.06 0.03 0.00 -0.39 0.00 0.00 64.86 64.44 1pun h ILE 123 Cb 0.60 1.03 -0.03 0.00 -3.07 0.00 0.00 36.82 35.35 1pun h ILE 123 CO 0.00 0.02 -0.11 0.00 -0.69 0.00 0.00 178.15 177.37 1pun h ALA 124 N 1.98 -0.03 -0.40 1.87 0.00 0.23 1.94 119.26 124.85 1pun h ALA 124 Ca -0.00 0.04 0.07 0.00 0.00 0.00 0.00 54.91 55.02 1pun h ALA 124 Cb 0.03 0.22 -0.06 0.00 0.00 0.00 0.00 17.79 17.98 1pun h ALA 124 CO 0.00 -0.57 0.05 -0.22 0.00 0.00 0.00 179.25 178.52 1pun h LYS 125 N -0.14 0.16 0.01 0.00 3.64 -1.51 0.14 116.57 118.87 1pun h LYS 125 Ca 0.07 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.43 1pun h LYS 125 Cb 0.24 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.03 1pun h LYS 125 CO -0.18 0.11 -0.05 1.25 -2.27 0.00 0.00 179.45 178.31 1pun h LEU 126 N 0.17 0.03 -1.25 5.20 7.12 -1.48 -3.32 115.31 121.78 1pun h LEU 126 Ca 0.20 -0.91 0.22 0.00 0.13 0.00 0.00 57.88 57.51 1pun h LEU 126 Cb 0.26 -0.01 -0.09 0.00 -0.53 0.00 0.00 40.66 40.29 1pun h LEU 126 CO -0.29 0.94 0.62 0.50 -0.13 0.00 0.00 178.44 180.09 1pun h LYS 127 N -0.87 0.54 0.00 1.25 3.64 0.32 1.62 116.57 123.06 1pun h LYS 127 Ca -0.01 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.34 1pun h LYS 127 Cb 0.96 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.66 1pun h LYS 127 CO 0.01 0.36 0.00 -2.13 -2.27 0.00 0.00 179.45 175.41 1pun n ARG 128 N -4.66 0.01 -0.12 1.90 0.63 0.49 -5.00 116.66 109.91 1pun n ARG 128 Ca 0.23 0.39 0.00 0.00 -0.92 0.00 0.00 57.85 57.55 1pun n ARG 128 Cb 0.70 -1.50 0.00 0.00 0.45 0.00 0.00 32.46 32.11 1pun n ARG 128 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40