#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 3.76 -0.00 3.17 2.47 -1.25 -5.05 119.74 122.83 1pun s LYS 2 Ca 0.00 -0.45 -0.00 0.00 -1.56 0.00 0.00 55.97 53.95 1pun s LYS 2 Cb 0.00 -3.12 0.00 0.00 -1.46 0.00 0.00 37.83 33.25 1pun s LYS 2 CO 0.00 0.13 0.01 -1.59 0.16 0.00 0.00 175.35 174.06 1pun s LYS 3 N 0.72 0.00 -0.14 4.03 0.00 -1.26 0.48 119.74 123.58 1pun s LYS 3 Ca 0.01 0.02 -0.05 0.00 0.00 0.00 0.00 55.97 55.95 1pun s LYS 3 Cb -0.14 -0.02 0.06 0.00 0.00 0.00 0.00 37.83 37.74 1pun s LYS 3 CO 0.02 -0.01 0.29 -0.48 0.00 0.00 0.00 175.35 175.16 1pun s LEU 4 N 0.09 -0.20 0.11 2.77 0.05 0.19 -4.96 118.68 116.74 1pun s LEU 4 Ca -0.01 0.65 0.02 0.00 0.05 0.00 0.00 54.13 54.85 1pun s LEU 4 Cb -0.01 0.83 -0.04 0.00 -2.05 0.00 0.00 46.19 44.92 1pun s LEU 4 CO -0.00 -0.22 0.19 -1.10 -0.55 0.00 0.00 176.35 174.66 1pun s GLN 5 N 2.16 3.20 -0.10 1.48 -0.21 -1.26 -1.56 119.66 123.37 1pun s GLN 5 Ca -0.02 -0.63 -0.09 0.00 0.02 0.00 0.00 55.36 54.64 1pun s GLN 5 Cb -0.11 -2.87 0.02 0.00 1.00 0.00 0.00 33.01 31.05 1pun s GLN 5 CO -0.09 0.55 0.26 0.42 -2.12 0.00 0.00 175.29 174.31 1pun s ILE 6 N -1.60 0.00 0.05 1.08 -1.09 0.29 -3.70 121.20 116.23 1pun s ILE 6 Ca 0.33 -0.01 0.07 0.00 -2.23 0.00 0.00 60.65 58.80 1pun s ILE 6 Cb -0.12 -0.37 -0.02 0.00 -1.58 0.00 0.00 42.46 40.37 1pun s ILE 6 CO 0.26 -0.01 -0.18 0.00 -1.23 0.00 0.00 174.94 173.78 1pun s ALA 7 N 0.11 1.56 0.03 9.38 0.00 -1.25 0.00 121.76 131.60 1pun s ALA 7 Ca -0.00 -1.00 -0.06 0.00 0.00 0.00 0.00 51.96 50.90 1pun s ALA 7 Cb -0.02 -0.28 -0.01 0.00 0.00 0.00 0.00 23.12 22.81 1pun s ALA 7 CO 0.00 0.33 0.12 0.54 0.00 0.00 0.00 175.76 176.75 1pun s VAL 8 N -0.85 0.12 -0.07 0.00 0.11 0.38 -3.76 120.40 116.34 1pun s VAL 8 Ca 0.05 -0.98 -0.15 0.00 -2.93 0.00 0.00 61.98 57.97 1pun s VAL 8 Cb -0.09 -0.80 0.03 0.00 -1.53 0.00 0.00 36.38 33.99 1pun s VAL 8 CO 0.02 -0.54 0.35 -0.83 -3.33 0.00 0.00 175.10 170.77 1pun s GLY 9 N -1.97 -0.23 -0.27 6.54 0.00 -0.82 0.50 107.32 111.07 1pun s GLY 9 Ca -0.07 0.67 -0.14 0.00 0.00 0.00 0.00 44.72 45.18 1pun s GLY 9 CO -0.03 0.48 0.34 -0.26 0.00 0.00 0.00 173.10 173.63 1pun s ILE 10 N -0.70 5.20 -0.42 0.90 -4.36 -1.23 -3.29 121.20 117.31 1pun s ILE 10 Ca -0.08 0.50 -0.27 0.00 -0.26 0.00 0.00 60.65 60.54 1pun s ILE 10 Cb -0.04 -3.67 0.02 0.00 1.25 0.00 0.00 42.46 40.03 1pun s ILE 10 CO 0.03 0.18 0.98 -0.63 0.24 0.00 0.00 174.94 175.74 1pun s ILE 11 N 2.01 4.46 0.41 8.37 1.01 -1.26 -2.89 121.20 133.30 1pun s ILE 11 Ca 0.13 1.11 -0.18 0.00 0.00 0.00 0.00 60.65 61.71 1pun s ILE 11 Cb -0.16 -4.43 -0.10 0.00 0.01 0.00 0.00 42.46 37.78 1pun s ILE 11 CO 0.10 -0.73 0.88 -0.13 0.00 0.00 0.00 174.94 175.06 1pun s ARG 12 N 3.79 4.09 0.13 2.79 0.52 -1.25 -1.73 118.95 127.29 1pun s ARG 12 Ca 0.41 0.92 0.02 0.00 -0.52 0.00 0.00 55.73 56.55 1pun s ARG 12 Cb -0.10 -2.26 -0.01 0.00 0.52 0.00 0.00 34.95 33.10 1pun s ARG 12 CO 0.24 -0.01 0.06 0.27 0.02 0.00 0.00 175.30 175.88 1pun n ASN 13 N -0.73 0.68 -0.08 0.23 6.94 -1.08 -3.07 115.26 118.15 1pun n ASN 13 Ca 0.06 -1.74 -0.08 0.00 -0.02 0.00 0.00 54.58 52.79 1pun n ASN 13 Cb 0.54 0.41 -0.02 0.00 -2.36 0.00 0.00 39.78 38.35 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 -0.27 0.00 -3.83 4.22 -1.88 -0.19 114.58 112.63 1pun h GLU 14 Ca -0.10 0.02 0.00 0.00 0.08 0.00 0.00 59.36 59.36 1pun h GLU 14 Cb 0.41 0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.72 1pun h GLU 14 CO 0.16 -0.18 0.00 -1.71 -2.18 0.00 0.00 179.01 175.10 1pun n ASN 15 N -5.41 0.36 0.00 1.04 2.85 -1.26 -4.81 115.26 108.03 1pun n ASN 15 Ca -0.00 0.65 0.00 0.00 -0.11 0.00 0.00 54.58 55.12 1pun n ASN 15 Cb 0.33 -0.71 0.00 0.00 1.24 0.00 0.00 39.78 40.64 1pun n ASN 15 CO 0.00 0.00 0.00 -3.20 -2.11 0.00 0.00 177.26 171.95 1pun n ASN 16 N -1.97 -2.55 -4.62 1.20 2.85 -0.08 -5.04 115.26 105.05 1pun n ASN 16 Ca -0.00 0.00 -0.33 0.00 -0.11 0.00 0.00 54.58 54.14 1pun n ASN 16 Cb 0.05 -0.42 -0.10 0.00 1.24 0.00 0.00 39.78 40.54 1pun n ASN 16 CO 0.00 0.00 0.00 -1.61 -2.11 0.00 0.00 177.26 173.54 1pun s GLU 17 N -0.16 2.71 -0.26 1.20 2.02 -1.26 -4.65 118.70 118.30 1pun s GLU 17 Ca 0.00 -0.62 -0.08 0.00 0.02 0.00 0.00 54.97 54.29 1pun s GLU 17 Cb 0.00 -2.60 -0.03 0.00 0.10 0.00 0.00 34.13 31.60 1pun s GLU 17 CO 0.00 0.63 0.10 0.96 0.02 0.00 0.00 175.26 176.98 1pun s ILE 18 N -0.96 4.59 -0.34 -1.63 -5.25 0.29 -2.64 121.20 115.27 1pun s ILE 18 Ca 0.16 -0.08 -0.27 0.00 -0.99 0.00 0.00 60.65 59.47 1pun s ILE 18 Cb -0.11 -3.16 -0.05 0.00 2.95 0.00 0.00 42.46 42.09 1pun s ILE 18 CO 0.06 0.32 2.25 0.12 -1.79 0.00 0.00 174.94 175.89 1pun s PHE 19 N 1.64 1.19 0.30 1.37 5.36 -0.71 -2.91 117.98 124.22 1pun s PHE 19 Ca 0.06 0.92 0.08 0.00 -0.96 0.00 0.00 56.93 57.04 1pun s PHE 19 Cb -0.15 -3.82 -0.04 0.00 -0.34 0.00 0.00 43.02 38.67 1pun s PHE 19 CO 0.06 -3.39 0.12 0.96 -1.46 0.00 0.00 175.22 171.50 1pun s ILE 20 N 9.65 3.45 0.32 3.12 -4.36 -1.19 -4.43 121.20 127.76 1pun s ILE 20 Ca 0.97 -1.68 -0.29 0.00 -0.26 0.00 0.00 60.65 59.39 1pun s ILE 20 Cb -0.26 -3.03 -0.10 0.00 1.25 0.00 0.00 42.46 40.32 1pun s ILE 20 CO 0.31 -0.27 1.21 0.42 0.24 0.00 0.00 174.94 176.86 1pun s THR 21 N -2.33 3.05 -0.35 8.37 -4.23 -0.74 -3.02 115.64 116.38 1pun s THR 21 Ca 0.35 1.04 -0.00 0.00 -1.18 0.00 0.00 61.69 61.90 1pun s THR 21 Cb -0.05 -3.65 0.12 0.00 1.34 0.00 0.00 72.50 70.26 1pun s THR 21 CO 0.23 0.23 0.18 -0.60 -0.54 0.00 0.00 174.62 174.12 1pun s ARG 22 N -1.72 0.73 -0.75 3.99 6.06 -1.26 -4.05 118.95 121.95 1pun s ARG 22 Ca 0.48 -1.32 0.00 0.00 -2.50 0.00 0.00 55.73 52.39 1pun s ARG 22 Cb -0.36 -1.73 0.00 0.00 0.06 0.00 0.00 34.95 32.92 1pun s ARG 22 CO 0.47 -1.11 0.00 0.54 -2.50 0.00 0.00 175.30 172.70 1pun n ARG 23 N 4.31 -1.93 -1.50 5.12 1.74 -1.26 -0.08 116.66 123.06 1pun n ARG 23 Ca 0.05 0.42 -0.16 0.00 -0.77 0.00 0.00 57.85 57.39 1pun n ARG 23 Cb 0.38 -4.81 -0.06 0.00 -1.02 0.00 0.00 32.46 26.95 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 -1.37 -0.26 -2.39 7.54 0.00 -1.26 -2.16 120.51 120.60 1pun n ALA 24 Ca -0.09 0.25 -0.05 0.00 0.00 0.00 0.00 53.44 53.54 1pun n ALA 24 Cb 0.44 -1.61 -0.00 0.00 0.00 0.00 0.00 19.45 18.28 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 0.64 -0.85 -1.31 0.00 0.00 0.89 -4.72 120.51 115.15 1pun n ALA 25 Ca -0.16 0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.33 1pun n ALA 25 Cb 0.52 -0.92 0.00 0.00 0.00 0.00 0.00 19.45 19.04 1pun n ALA 25 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1pun n ASP 26 N -1.51 0.00 0.00 0.00 8.00 -0.92 -5.08 116.55 117.04 1pun n ASP 26 Ca -0.06 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.44 1pun n ASP 26 Cb 0.53 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.63 1pun n ASP 26 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1pun n ALA 27 N -1.70 0.00 -3.61 2.24 0.00 -1.25 -5.17 120.51 111.02 1pun n ALA 27 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.41 1pun n ALA 27 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.44 1pun n ALA 27 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.50 176.49 1pun s HIS 28 N 0.00 -0.12 -1.34 0.00 3.76 -1.26 -5.00 115.29 111.33 1pun s HIS 28 Ca 0.00 0.02 -0.06 0.00 -0.15 0.00 0.00 55.06 54.86 1pun s HIS 28 Cb 0.00 0.54 0.02 0.00 1.11 0.00 0.00 32.58 34.25 1pun s HIS 28 CO 0.00 -0.33 1.04 -0.12 -0.85 0.00 0.00 174.74 174.47 1pun n MET 29 N -0.29 -6.76 0.22 1.40 0.00 -1.26 -4.43 117.12 105.98 1pun n MET 29 Ca -0.05 0.76 0.15 0.00 0.00 0.00 0.00 57.70 58.57 1pun n MET 29 Cb 0.61 -5.71 0.74 0.00 0.00 0.00 0.00 33.22 28.85 1pun n MET 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1pun h ALA 30 N 0.96 1.00 -0.57 -5.12 0.00 -1.90 -1.85 119.26 111.77 1pun h ALA 30 Ca -0.58 0.00 -0.20 0.00 0.00 0.00 0.00 54.91 54.13 1pun h ALA 30 Cb 1.36 0.00 -0.12 0.00 0.00 0.00 0.00 17.79 19.03 1pun h ALA 30 CO 0.57 0.00 0.26 -1.71 0.00 0.00 0.00 179.25 178.36 1pun n ASN 31 N -2.58 3.93 -0.89 0.00 5.15 -1.24 -4.12 115.26 115.52 1pun n ASN 31 Ca -0.01 -2.93 0.02 0.00 -0.60 0.00 0.00 54.58 51.07 1pun n ASN 31 Cb 0.12 -0.69 0.21 0.00 -0.53 0.00 0.00 39.78 38.89 1pun n ASN 31 CO 0.00 0.00 0.00 1.17 1.40 0.00 0.00 177.26 179.83 1pun n LYS 32 N -0.16 2.00 -0.75 1.20 4.81 -0.57 -2.03 118.16 122.64 1pun n LYS 32 Ca 0.32 -3.04 -0.26 0.00 -0.87 0.00 0.00 58.31 54.46 1pun n LYS 32 Cb 1.15 -1.76 -0.03 0.00 0.02 0.00 0.00 35.03 34.41 1pun n LYS 32 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 1pun n LEU 33 N -1.02 3.98 0.00 3.14 0.00 0.15 -4.72 117.00 118.54 1pun n LEU 33 Ca 0.26 -2.62 -0.26 0.00 0.00 0.00 0.00 56.01 53.39 1pun n LEU 33 Cb 0.91 -1.01 0.00 0.00 0.00 0.00 0.00 43.42 43.32 1pun n LEU 33 CO 0.13 0.04 0.08 1.21 0.00 0.00 0.00 177.39 178.84 1pun n GLU 34 N 5.20 0.67 -4.59 1.96 2.13 -1.26 -3.96 120.64 120.80 1pun n GLU 34 Ca 0.41 -3.44 -0.27 0.00 0.66 0.00 0.00 57.16 54.52 1pun n GLU 34 Cb 0.20 0.35 -0.11 0.00 0.27 0.00 0.00 31.44 32.16 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 -2.74 2.47 1.07 4.31 0.40 -1.26 -1.79 117.98 120.44 1pun s PHE 35 Ca 0.32 -0.62 -0.21 0.00 -0.60 0.00 0.00 56.93 55.82 1pun s PHE 35 Cb -0.03 -1.64 -0.01 0.00 0.51 0.00 0.00 43.02 41.85 1pun s PHE 35 CO 0.20 0.49 -0.53 -0.35 0.70 0.00 0.00 175.22 175.73 1pun n PRO 36 N -0.91 -0.94 0.00 0.24 -0.04 -1.21 -4.62 135.00 127.52 1pun n PRO 36 Ca -0.05 -0.26 0.00 0.00 -0.04 0.00 0.00 63.50 63.15 1pun n PRO 36 Cb 0.66 -1.45 0.00 0.00 -0.04 0.00 0.00 33.50 32.67 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 2.55 0.83 2.70 0.55 0.00 -1.25 -1.94 105.19 108.63 1pun n GLY 37 Ca -0.00 -0.82 -0.28 0.00 0.00 0.00 0.00 46.02 44.92 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 -1.70 0.70 0.00 -0.02 0.00 -1.25 -3.75 107.32 101.30 1pun s GLY 38 Ca 0.00 -0.83 0.00 0.00 0.00 0.00 0.00 44.72 43.89 1pun s GLY 38 CO 0.00 1.55 0.00 1.17 0.00 0.00 0.00 173.10 175.82 1pun n LYS 39 N 5.06 0.00 -0.03 2.90 4.81 -1.26 -5.00 118.16 124.64 1pun n LYS 39 Ca -0.07 0.00 0.09 0.00 -0.87 0.00 0.00 58.31 57.46 1pun n LYS 39 Cb 0.46 0.00 0.49 0.00 0.02 0.00 0.00 35.03 36.00 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 0.97 0.00 3.15 3.07 -1.83 -3.35 117.51 119.52 1pun h ILE 40 Ca 0.00 -0.15 0.00 0.00 1.55 0.00 0.00 64.86 66.26 1pun h ILE 40 Cb 0.00 0.50 0.00 0.00 -0.27 0.00 0.00 36.82 37.05 1pun h ILE 40 CO 0.00 0.08 0.00 -1.84 -1.05 0.00 0.00 178.15 175.34 1pun n GLU 41 N -4.47 0.00 0.00 0.16 0.28 -1.24 -4.33 120.64 111.03 1pun n GLU 41 Ca 0.07 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.07 1pun n GLU 41 Cb 0.25 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.12 1pun n GLU 41 CO 0.00 0.00 0.00 -0.12 -0.16 0.00 0.00 177.13 176.85 1pun n MET 42 N 0.00 0.00 0.00 3.44 1.56 -1.26 -2.19 117.12 118.67 1pun n MET 42 Ca 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 57.70 57.43 1pun n MET 42 Cb 0.00 0.00 0.00 0.00 2.15 0.00 0.00 33.22 35.37 1pun n MET 42 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 1pun n GLY 43 N 0.00 0.00 0.00 -5.12 0.00 -1.26 -5.13 105.19 93.68 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 1.78 -3.57 1.61 1.02 -0.93 -5.08 120.64 115.48 1pun n GLU 44 Ca 0.00 0.00 -0.20 0.00 -0.02 0.00 0.00 57.16 56.94 1pun n GLU 44 Cb 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 31.44 31.40 1pun n GLU 44 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 1pun s THR 45 N 1.24 3.66 0.50 2.62 -4.23 -1.26 -4.78 115.64 113.39 1pun s THR 45 Ca 0.00 -1.17 0.37 0.00 -1.18 0.00 0.00 61.69 59.72 1pun s THR 45 Cb 0.00 -3.25 0.58 0.00 1.34 0.00 0.00 72.50 71.16 1pun s THR 45 CO 0.00 -0.14 1.68 1.55 -0.54 0.00 0.00 174.62 177.17 1pun h PRO 46 N 1.02 0.06 0.00 3.99 0.13 -2.00 0.17 132.00 135.36 1pun h PRO 46 Ca -0.44 -0.00 -0.31 0.00 -0.87 0.00 0.00 66.00 64.37 1pun h PRO 46 Cb 1.26 -0.01 -0.05 0.00 0.13 0.00 0.00 31.00 32.32 1pun h PRO 46 CO 0.55 0.04 -2.13 0.39 -0.23 0.00 0.00 178.00 176.62 1pun n GLU 47 N -4.30 0.47 0.00 0.86 1.02 -1.26 -4.53 120.64 112.90 1pun n GLU 47 Ca 0.35 0.14 0.09 0.00 -0.02 0.00 0.00 57.16 57.72 1pun n GLU 47 Cb 1.51 -1.34 0.49 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 -3.38 0.33 -0.07 3.49 1.13 -0.90 -1.89 117.38 116.08 1pun n GLN 48 Ca -0.37 0.09 -0.12 0.00 -1.94 0.00 0.00 57.00 54.66 1pun n GLN 48 Cb 0.84 -1.50 -0.11 0.00 0.11 0.00 0.00 30.24 29.58 1pun n GLN 48 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1pun h ALA 49 N 2.94 0.01 0.09 -1.58 0.00 -0.90 -3.32 119.26 116.50 1pun h ALA 49 Ca 0.00 -0.45 -0.26 0.00 0.00 0.00 0.00 54.91 54.20 1pun h ALA 49 Cb 0.14 0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1pun h ALA 49 CO 0.00 0.03 -1.16 -0.24 0.00 0.00 0.00 179.25 177.88 1pun h VAL 50 N -1.00 1.51 -0.97 0.00 3.04 -1.76 -3.29 116.25 113.78 1pun h VAL 50 Ca -0.01 -3.00 0.23 0.00 -1.01 0.00 0.00 66.70 62.91 1pun h VAL 50 Cb 0.86 2.84 -0.08 0.00 -2.01 0.00 0.00 31.29 32.90 1pun h VAL 50 CO -0.01 0.87 0.63 0.58 -1.01 0.00 0.00 177.57 178.64 1pun h VAL 51 N 0.09 0.62 0.00 1.51 2.07 -1.54 1.60 116.25 120.59 1pun h VAL 51 Ca -0.11 -0.14 -0.19 0.00 0.82 0.00 0.00 66.70 67.08 1pun h VAL 51 Cb 1.87 0.17 -0.03 0.00 -1.52 0.00 0.00 31.29 31.78 1pun h VAL 51 CO 0.19 0.08 -0.90 0.03 0.02 0.00 0.00 177.57 176.98 1pun h ARG 52 N 0.41 0.00 0.11 1.57 3.08 -1.66 -3.20 114.38 114.70 1pun h ARG 52 Ca 0.53 -0.00 -0.27 0.00 0.07 0.00 0.00 59.98 60.31 1pun h ARG 52 Cb 1.31 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.37 1pun h ARG 52 CO -0.23 0.90 -1.19 0.93 -1.07 0.00 0.00 179.97 179.31 1pun h GLU 53 N 0.00 0.29 -0.57 0.04 3.07 -0.46 -2.58 114.58 114.36 1pun h GLU 53 Ca -0.01 -0.46 0.12 0.00 -0.50 0.00 0.00 59.36 58.51 1pun h GLU 53 Cb 1.59 0.17 -0.11 0.00 -0.84 0.00 0.00 28.75 29.56 1pun h GLU 53 CO 0.12 1.20 -0.11 1.25 -1.40 0.00 0.00 179.01 180.07 1pun h LEU 54 N 0.10 -0.47 0.04 1.33 5.85 0.21 1.67 115.31 124.04 1pun h LEU 54 Ca -0.13 0.17 -0.27 0.00 0.84 0.00 0.00 57.88 58.49 1pun h LEU 54 Cb 1.91 0.33 0.02 0.00 0.37 0.00 0.00 40.66 43.30 1pun h LEU 54 CO 0.20 -0.17 -1.10 -0.61 -0.34 0.00 0.00 178.44 176.42 1pun h GLN 55 N 0.02 0.67 0.00 1.25 4.15 -1.64 -1.53 115.11 118.03 1pun h GLN 55 Ca 0.28 -0.78 -0.02 0.00 0.77 0.00 0.00 58.65 58.90 1pun h GLN 55 Cb 0.44 0.23 -0.00 0.00 0.21 0.00 0.00 27.48 28.36 1pun h GLN 55 CO -0.57 1.34 -0.10 1.49 -1.93 0.00 0.00 178.83 179.06 1pun h GLU 56 N 0.33 0.00 -0.27 1.69 4.81 -0.82 1.56 114.58 121.88 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 1.76 0.00 0.00 0.00 0.63 0.00 0.00 28.75 31.14 1pun h GLU 56 CO 0.21 0.10 0.00 0.39 -0.73 0.00 0.00 179.01 178.98 1pun n GLU 57 N -3.68 2.08 0.00 1.92 4.71 0.56 0.14 120.64 126.38 1pun n GLU 57 Ca -0.02 -1.84 0.00 0.00 -0.01 0.00 0.00 57.16 55.29 1pun n GLU 57 Cb 0.21 -1.30 0.00 0.00 -1.01 0.00 0.00 31.44 29.34 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 0.75 0.00 0.00 2.62 0.31 -0.58 -3.94 118.33 117.49 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 -0.42 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 2.07 0.63 2.37 2.92 0.00 0.53 0.12 105.19 113.83 1pun n GLY 59 Ca 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.83 1pun n GLY 59 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1pun n ILE 60 N 0.00 0.00 -3.67 -0.61 -5.35 -1.26 -4.86 119.36 103.60 1pun n ILE 60 Ca 0.00 -0.54 -0.37 0.00 -0.27 0.00 0.00 62.75 61.56 1pun n ILE 60 Cb 0.00 -1.56 -0.08 0.00 -1.74 0.00 0.00 39.64 36.25 1pun n ILE 60 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 1pun s THR 61 N -2.69 3.98 0.11 7.28 -4.23 -1.26 -4.96 115.64 113.87 1pun s THR 61 Ca 0.47 -3.06 0.07 0.00 -1.18 0.00 0.00 61.69 57.98 1pun s THR 61 Cb -0.02 -3.56 -0.04 0.00 1.34 0.00 0.00 72.50 70.22 1pun s THR 61 CO 0.33 -0.92 -0.06 -2.16 -0.54 0.00 0.00 174.62 171.27 1pun s PRO 62 N -0.25 2.26 -1.23 3.99 0.04 -1.26 -2.99 135.00 135.55 1pun s PRO 62 Ca 0.19 -0.99 -0.20 0.00 0.04 0.00 0.00 61.00 60.04 1pun s PRO 62 Cb -0.17 -2.37 -0.01 0.00 0.04 0.00 0.00 34.50 31.99 1pun s PRO 62 CO -0.05 0.51 1.83 -0.65 0.04 0.00 0.00 177.00 178.68 1pun s GLN 63 N -2.31 3.24 -0.08 4.56 -0.21 0.95 -4.85 119.66 120.96 1pun s GLN 63 Ca 0.23 -1.55 0.03 0.00 0.02 0.00 0.00 55.36 54.09 1pun s GLN 63 Cb -0.11 -5.39 0.01 0.00 1.00 0.00 0.00 33.01 28.52 1pun s GLN 63 CO 0.15 -3.11 -0.18 -1.58 -2.12 0.00 0.00 175.29 168.46 1pun s HIS 64 N 7.61 1.95 -1.44 0.91 2.46 -1.23 0.11 115.29 125.66 1pun s HIS 64 Ca 0.61 -0.74 0.00 0.00 0.47 0.00 0.00 55.06 55.40 1pun s HIS 64 Cb 0.01 -1.35 0.00 0.00 -0.13 0.00 0.00 32.58 31.11 1pun s HIS 64 CO 0.10 -0.32 0.00 0.34 -2.47 0.00 0.00 174.74 172.39 1pun n PHE 65 N 3.59 0.00 -0.34 3.88 -0.00 -1.26 -4.94 117.46 118.40 1pun n PHE 65 Ca -0.21 0.00 0.02 0.00 -0.00 0.00 0.00 57.45 57.26 1pun n PHE 65 Cb 0.52 0.00 -0.01 0.00 -0.00 0.00 0.00 39.48 39.99 1pun n PHE 65 CO 0.00 0.00 0.00 0.43 -0.00 0.00 0.00 176.76 177.19 1pun n SER 66 N 0.83 -1.85 -4.13 -2.13 7.64 -1.26 -3.22 113.62 109.50 1pun n SER 66 Ca 0.00 0.38 -0.33 0.00 1.01 0.00 0.00 58.87 59.93 1pun n SER 66 Cb 0.00 -0.78 -0.15 0.00 -1.01 0.00 0.00 64.21 62.27 1pun n SER 66 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 1pun s LEU 67 N -4.18 3.01 0.06 -3.43 0.20 -1.26 0.19 118.68 113.27 1pun s LEU 67 Ca 0.00 -1.00 -0.15 0.00 0.69 0.00 0.00 54.13 53.66 1pun s LEU 67 Cb 0.00 -1.58 -0.21 0.00 -0.43 0.00 0.00 46.19 43.97 1pun s LEU 67 CO 0.00 -0.12 1.19 0.15 -0.29 0.00 0.00 176.35 177.29 1pun h PHE 68 N 7.91 0.93 -1.43 5.38 3.04 -1.52 -3.42 116.94 127.82 1pun h PHE 68 Ca -0.31 -0.48 0.11 0.00 3.98 0.00 0.00 57.97 61.26 1pun h PHE 68 Cb 1.09 -0.12 -0.28 0.00 2.56 0.00 0.00 35.95 39.20 1pun h PHE 68 CO 0.57 1.31 0.57 -2.00 -2.02 0.00 0.00 178.31 176.74 1pun s GLU 69 N -3.41 0.36 -0.06 1.11 2.12 -1.21 -5.01 118.70 112.60 1pun s GLU 69 Ca -0.11 0.45 0.04 0.00 0.36 0.00 0.00 54.97 55.70 1pun s GLU 69 Cb 0.06 0.16 0.00 0.00 0.26 0.00 0.00 34.13 34.62 1pun s GLU 69 CO 0.89 -0.05 -0.18 -1.59 -0.54 0.00 0.00 175.26 173.80 1pun s LYS 70 N 0.30 2.05 -0.30 4.30 -2.85 -1.26 -0.55 119.74 121.43 1pun s LYS 70 Ca 0.03 -0.63 -0.09 0.00 -1.00 0.00 0.00 55.97 54.28 1pun s LYS 70 Cb -0.05 -1.70 -0.01 0.00 -2.06 0.00 0.00 37.83 34.02 1pun s LYS 70 CO -0.10 0.19 0.13 -1.17 0.10 0.00 0.00 175.35 174.49 1pun s LEU 71 N 0.24 3.96 -0.32 2.77 0.20 0.55 -4.94 118.68 121.15 1pun s LEU 71 Ca -0.09 -0.52 -0.01 0.00 0.69 0.00 0.00 54.13 54.20 1pun s LEU 71 Cb -0.14 -1.97 0.06 0.00 -0.43 0.00 0.00 46.19 43.72 1pun s LEU 71 CO 0.04 -0.17 0.03 -0.70 -0.29 0.00 0.00 176.35 175.25 1pun s GLU 72 N 1.59 2.26 -0.05 1.98 2.12 -1.26 -0.67 118.70 124.67 1pun s GLU 72 Ca 0.04 -1.42 -0.04 0.00 0.36 0.00 0.00 54.97 53.92 1pun s GLU 72 Cb -0.17 -3.22 0.02 0.00 0.26 0.00 0.00 34.13 31.02 1pun s GLU 72 CO 0.05 -0.72 0.14 1.52 -0.54 0.00 0.00 175.26 175.71 1pun s TYR 73 N 1.19 -0.15 -0.08 5.30 1.13 -1.20 -5.08 117.35 118.45 1pun s TYR 73 Ca -0.02 0.39 0.04 0.00 -1.41 0.00 0.00 57.07 56.07 1pun s TYR 73 Cb -0.20 0.02 0.00 0.00 -1.10 0.00 0.00 41.96 40.67 1pun s TYR 73 CO -0.03 -0.10 -0.22 -1.83 -2.51 0.00 0.00 175.55 170.87 1pun s GLU 74 N 0.36 2.67 0.46 -3.49 -1.05 -1.26 -2.79 118.70 113.60 1pun s GLU 74 Ca -0.02 -0.79 -0.01 0.00 -0.15 0.00 0.00 54.97 54.00 1pun s GLU 74 Cb -0.04 -2.08 -0.01 0.00 -0.44 0.00 0.00 34.13 31.56 1pun s GLU 74 CO -0.01 0.19 0.70 -0.06 0.95 0.00 0.00 175.26 177.03 1pun s PHE 75 N 0.29 3.29 -0.80 4.83 0.08 -1.01 -4.89 117.98 119.78 1pun s PHE 75 Ca -0.15 0.36 -0.17 0.00 0.12 0.00 0.00 56.93 57.09 1pun s PHE 75 Cb -0.17 -2.33 -0.20 0.00 -0.57 0.00 0.00 43.02 39.75 1pun s PHE 75 CO 0.07 -0.37 2.10 -0.35 -0.10 0.00 0.00 175.22 176.57 1pun n PRO 76 N -2.14 0.24 -0.84 0.24 -0.04 -1.26 0.17 135.00 131.38 1pun n PRO 76 Ca 0.01 -0.62 0.00 0.00 -0.04 0.00 0.00 63.50 62.85 1pun n PRO 76 Cb 0.57 -2.55 0.00 0.00 -0.04 0.00 0.00 33.50 31.48 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 13.02 -0.49 -4.07 3.54 8.00 -1.26 -5.09 116.55 130.21 1pun n ASP 77 Ca 0.46 0.00 -0.11 0.00 0.71 0.00 0.00 54.79 55.86 1pun n ASP 77 Cb 0.36 -0.22 -0.11 0.00 -0.02 0.00 0.00 41.12 41.13 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 -2.20 0.55 -0.23 -1.24 3.52 0.46 -3.81 118.95 116.00 1pun s ARG 78 Ca 0.00 -0.92 -0.03 0.00 -0.13 0.00 0.00 55.73 54.65 1pun s ARG 78 Cb 0.00 -0.09 0.11 0.00 -1.56 0.00 0.00 34.95 33.40 1pun s ARG 78 CO 0.00 -0.01 0.25 -1.58 -0.81 0.00 0.00 175.30 173.14 1pun s HIS 79 N -2.28 -0.35 0.00 5.12 5.65 0.18 -2.39 115.29 121.22 1pun s HIS 79 Ca -0.04 0.17 0.08 0.00 0.25 0.00 0.00 55.06 55.52 1pun s HIS 79 Cb -0.04 -0.36 -0.02 0.00 -1.18 0.00 0.00 32.58 30.98 1pun s HIS 79 CO -0.03 -0.68 -0.24 -1.50 -0.65 0.00 0.00 174.74 171.64 1pun s ILE 80 N 2.35 1.90 -0.04 0.89 2.07 -1.12 0.56 121.20 127.81 1pun s ILE 80 Ca 0.08 -1.11 0.01 0.00 -1.41 0.00 0.00 60.65 58.22 1pun s ILE 80 Cb -0.15 -1.60 0.02 0.00 0.13 0.00 0.00 42.46 40.86 1pun s ILE 80 CO -0.17 0.46 -0.05 -0.89 -1.91 0.00 0.00 174.94 172.38 1pun s THR 81 N -0.64 0.56 -0.20 4.00 2.01 -0.60 -3.24 115.64 117.54 1pun s THR 81 Ca 0.09 -0.14 0.00 0.00 0.31 0.00 0.00 61.69 61.96 1pun s THR 81 Cb -0.09 -0.58 0.05 0.00 0.01 0.00 0.00 72.50 71.89 1pun s THR 81 CO 0.00 0.23 -0.07 -0.76 -0.69 0.00 0.00 174.62 173.33 1pun s LEU 82 N 0.88 2.10 -0.21 4.42 1.43 0.16 0.10 118.68 127.57 1pun s LEU 82 Ca -0.12 -0.88 -0.04 0.00 -1.03 0.00 0.00 54.13 52.07 1pun s LEU 82 Cb -0.14 -1.10 -0.02 0.00 0.03 0.00 0.00 46.19 44.96 1pun s LEU 82 CO 0.00 -0.18 -0.03 0.26 0.23 0.00 0.00 176.35 176.63 1pun s TRP 83 N 1.48 2.98 -0.16 0.29 0.51 0.10 0.21 118.94 124.34 1pun s TRP 83 Ca -0.02 -0.72 -0.06 0.00 -2.12 0.00 0.00 56.10 53.19 1pun s TRP 83 Cb -0.16 -2.08 -0.04 0.00 -0.81 0.00 0.00 33.47 30.38 1pun s TRP 83 CO -0.08 -0.40 0.03 -0.06 -0.51 0.00 0.00 176.95 175.93 1pun s PHE 84 N 1.21 3.18 -0.24 -1.98 0.40 0.29 0.14 117.98 120.98 1pun s PHE 84 Ca 0.03 -0.02 -0.06 0.00 -0.60 0.00 0.00 56.93 56.27 1pun s PHE 84 Cb -0.14 -2.01 -0.02 0.00 0.51 0.00 0.00 43.02 41.35 1pun s PHE 84 CO -0.00 0.14 0.04 -1.58 0.70 0.00 0.00 175.22 174.51 1pun s TRP 85 N 0.21 3.05 -0.79 0.36 0.52 0.18 -1.45 118.94 121.02 1pun s TRP 85 Ca 0.02 -0.55 -0.26 0.00 0.02 0.00 0.00 56.10 55.33 1pun s TRP 85 Cb -0.13 -2.19 0.03 0.00 -1.15 0.00 0.00 33.47 30.03 1pun s TRP 85 CO 0.01 -0.39 1.31 -1.17 0.02 0.00 0.00 176.95 176.73 1pun s LEU 86 N 1.53 3.24 0.44 2.99 2.96 0.52 -3.51 118.68 126.84 1pun s LEU 86 Ca 0.06 -0.64 -0.23 0.00 -0.22 0.00 0.00 54.13 53.10 1pun s LEU 86 Cb -0.15 -2.56 -0.08 0.00 0.50 0.00 0.00 46.19 43.90 1pun s LEU 86 CO 0.02 -1.77 1.11 -0.69 -1.32 0.00 0.00 176.35 173.70 1pun s VAL 87 N 5.58 3.38 -0.06 1.68 1.01 -1.14 -4.10 120.40 126.75 1pun s VAL 87 Ca 0.37 1.03 0.05 0.00 0.00 0.00 0.00 61.98 63.43 1pun s VAL 87 Cb -0.07 -3.52 -0.07 0.00 0.00 0.00 0.00 36.38 32.72 1pun s VAL 87 CO 0.10 -0.02 0.01 -1.84 0.00 0.00 0.00 175.10 173.36 1pun n GLU 88 N -0.36 2.68 -3.63 2.72 0.28 -0.95 -3.86 120.64 117.52 1pun n GLU 88 Ca 0.07 0.00 -0.08 0.00 -0.16 0.00 0.00 57.16 56.99 1pun n GLU 88 Cb 0.49 -1.15 -0.02 0.00 1.43 0.00 0.00 31.44 32.19 1pun n GLU 88 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 177.13 177.47 1pun s ARG 89 N -2.15 1.29 -0.16 3.44 6.06 0.30 -4.08 118.95 123.66 1pun s ARG 89 Ca -0.04 -0.61 -0.08 0.00 -2.50 0.00 0.00 55.73 52.50 1pun s ARG 89 Cb 0.02 0.51 0.06 0.00 0.06 0.00 0.00 34.95 35.59 1pun s ARG 89 CO 0.24 -0.58 0.38 1.67 -2.50 0.00 0.00 175.30 174.50 1pun s TRP 90 N -3.54 -0.56 0.50 5.12 -2.14 -1.19 -0.04 118.94 117.10 1pun s TRP 90 Ca 0.07 1.20 -0.14 0.00 2.66 0.00 0.00 56.10 59.90 1pun s TRP 90 Cb -0.02 0.22 -0.07 0.00 -3.10 0.00 0.00 33.47 30.50 1pun s TRP 90 CO -0.03 -0.34 0.93 -2.00 -2.66 0.00 0.00 176.95 172.86 1pun s GLU 91 N 1.52 3.84 6.58 3.25 2.56 -1.16 -4.83 118.70 130.46 1pun s GLU 91 Ca -0.08 0.78 0.00 0.00 0.00 0.00 0.00 54.97 55.66 1pun s GLU 91 Cb -0.09 -2.20 0.00 0.00 2.00 0.00 0.00 34.13 33.84 1pun s GLU 91 CO -0.12 -0.26 0.00 0.41 -0.56 0.00 0.00 175.26 174.73 1pun n GLY 92 N -1.73 4.00 3.04 -1.50 0.00 -1.26 -4.55 105.19 103.19 1pun n GLY 92 Ca 0.05 0.19 -0.18 0.00 0.00 0.00 0.00 46.02 46.08 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 0.72 0.19 1.61 2.12 -1.26 -5.14 118.70 116.95 1pun s GLU 93 Ca 0.00 -0.42 -0.30 0.00 0.36 0.00 0.00 54.97 54.61 1pun s GLU 93 Cb 0.00 -0.68 -0.08 0.00 0.26 0.00 0.00 34.13 33.63 1pun s GLU 93 CO 0.00 0.18 1.06 -2.14 -0.54 0.00 0.00 175.26 173.82 1pun s PRO 94 N -0.48 4.65 0.24 4.30 0.02 -1.26 -4.57 135.00 137.89 1pun s PRO 94 Ca 0.02 1.67 0.00 0.00 0.02 0.00 0.00 61.00 62.70 1pun s PRO 94 Cb -0.05 -3.28 0.00 0.00 0.02 0.00 0.00 34.50 31.20 1pun s PRO 94 CO -0.00 0.17 0.00 -2.67 -0.33 0.00 0.00 177.00 174.17 1pun n TRP 95 N 2.12 -2.57 0.00 6.54 4.27 0.39 -5.02 117.44 123.17 1pun n TRP 95 Ca 0.01 0.60 0.00 0.00 -3.89 0.00 0.00 57.50 54.22 1pun n TRP 95 Cb 0.46 1.46 0.00 0.00 -1.36 0.00 0.00 31.31 31.87 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 0.31 0.62 0.00 -1.67 0.00 0.32 -3.84 105.19 100.93 1pun n GLY 96 Ca 0.00 0.69 0.00 0.00 0.00 0.00 0.00 46.02 46.71 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 0.12 -4.70 118.16 114.97 1pun n LYS 97 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 58.31 58.27 1pun n LYS 97 Cb 0.00 0.00 0.13 0.00 0.00 0.00 0.00 35.03 35.16 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 1.04 0.00 1.64 4.11 -1.70 -3.44 114.58 116.22 1pun h GLU 98 Ca 0.00 -0.19 0.00 0.00 0.07 0.00 0.00 59.36 59.24 1pun h GLU 98 Cb 0.00 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.08 1pun h GLU 98 CO 0.00 0.86 0.00 0.41 0.07 0.00 0.00 179.01 180.35 1pun n GLY 99 N -0.92 -0.87 3.08 1.06 0.00 -1.26 -4.96 105.19 101.33 1pun n GLY 99 Ca 0.06 0.33 -0.25 0.00 0.00 0.00 0.00 46.02 46.16 1pun n GLY 99 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1pun s GLN 100 N 0.00 1.62 0.32 1.61 -2.07 -1.26 -5.12 119.66 114.76 1pun s GLN 100 Ca 0.00 -0.50 -0.25 0.00 -1.82 0.00 0.00 55.36 52.79 1pun s GLN 100 Cb 0.00 -1.40 -0.15 0.00 -1.09 0.00 0.00 33.01 30.37 1pun s GLN 100 CO 0.00 0.16 0.56 -2.30 -1.32 0.00 0.00 175.29 172.39 1pun n PRO 101 N 3.35 0.45 -4.40 9.60 -0.02 -1.26 -4.62 135.00 138.09 1pun n PRO 101 Ca -0.19 0.16 -0.22 0.00 -2.02 0.00 0.00 63.50 61.23 1pun n PRO 101 Cb 0.53 -1.33 -0.08 0.00 -0.02 0.00 0.00 33.50 32.60 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 2.38 0.05 -1.23 0.00 -1.26 -4.06 107.32 102.30 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 -0.20 -1.83 0.00 0.00 0.00 173.10 169.99 1pun s GLU 103 N -3.66 1.36 -0.34 2.90 -1.05 -1.17 -4.88 118.70 111.86 1pun s GLU 103 Ca 0.32 -0.95 -0.27 0.00 -0.15 0.00 0.00 54.97 53.92 1pun s GLU 103 Cb 0.03 -1.47 -0.05 0.00 -0.44 0.00 0.00 34.13 32.20 1pun s GLU 103 CO 0.19 0.37 2.20 1.67 0.95 0.00 0.00 175.26 180.64 1pun s TRP 104 N -0.82 1.26 0.21 4.83 1.48 -1.26 -3.16 118.94 121.47 1pun s TRP 104 Ca 0.07 0.87 0.11 0.00 -1.06 0.00 0.00 56.10 56.09 1pun s TRP 104 Cb -0.09 -3.86 -0.05 0.00 -1.16 0.00 0.00 33.47 28.31 1pun s TRP 104 CO 0.02 -3.36 -0.22 0.00 -4.06 0.00 0.00 176.95 169.32 1pun s MET 105 N 6.86 1.53 -0.01 3.25 0.23 -1.14 -4.80 119.30 125.21 1pun s MET 105 Ca 0.95 -1.57 -0.30 0.00 -1.03 0.00 0.00 55.69 53.73 1pun s MET 105 Cb -0.26 -1.75 -0.06 0.00 -1.53 0.00 0.00 34.83 31.23 1pun s MET 105 CO 0.31 0.36 1.59 0.45 -2.03 0.00 0.00 175.02 175.70 1pun s SER 106 N -2.89 6.70 0.45 -1.18 0.15 -1.26 0.11 113.70 115.77 1pun s SER 106 Ca 0.22 2.26 0.30 0.00 0.70 0.00 0.00 55.95 59.43 1pun s SER 106 Cb -0.07 -2.55 1.22 0.00 -1.71 0.00 0.00 66.02 62.92 1pun s SER 106 CO 0.11 -0.87 1.89 0.25 1.20 0.00 0.00 173.24 175.82 1pun h LEU 107 N 9.37 0.00 -0.63 3.45 7.12 -1.87 -3.13 115.31 129.62 1pun h LEU 107 Ca -0.39 0.00 0.00 0.00 0.13 0.00 0.00 57.88 57.62 1pun h LEU 107 Cb 1.18 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.31 1pun h LEU 107 CO 0.94 0.00 0.18 0.55 -0.13 0.00 0.00 178.44 179.98 1pun n VAL 108 N -2.80 1.02 -2.65 1.05 3.14 -1.26 -1.74 118.33 115.10 1pun n VAL 108 Ca 0.01 0.65 -0.19 0.00 -2.96 0.00 0.00 64.34 61.85 1pun n VAL 108 Cb 0.29 -1.65 0.01 0.00 -1.06 0.00 0.00 33.84 31.43 1pun n VAL 108 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1pun n GLY 109 N -1.31 3.85 3.77 7.55 0.00 -1.18 -5.09 105.19 112.78 1pun n GLY 109 Ca -0.01 -2.05 -0.41 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 -3.27 4.34 -0.24 0.99 2.96 -0.71 -5.00 118.68 117.75 1pun s LEU 110 Ca 0.38 2.95 0.02 0.00 -0.22 0.00 0.00 54.13 57.26 1pun s LEU 110 Cb 0.41 -3.65 0.06 0.00 0.50 0.00 0.00 46.19 43.51 1pun s LEU 110 CO -0.08 -0.82 -0.08 0.20 -1.32 0.00 0.00 176.35 174.25 1pun s ASN 111 N -0.01 3.98 0.28 3.68 0.01 -1.26 -4.86 114.94 116.77 1pun s ASN 111 Ca 0.55 -1.20 0.25 0.00 -0.71 0.00 0.00 52.86 51.75 1pun s ASN 111 Cb -0.45 -1.32 0.96 0.00 0.41 0.00 0.00 41.25 40.84 1pun s ASN 111 CO 0.57 -0.20 1.75 0.00 -1.51 0.00 0.00 177.10 177.71 1pun h ALA 112 N 7.89 1.00 0.11 0.60 0.00 -1.90 -2.80 119.26 124.16 1pun h ALA 112 Ca -0.20 0.00 -0.22 0.00 0.00 0.00 0.00 54.91 54.49 1pun h ALA 112 Cb 1.07 0.00 0.02 0.00 0.00 0.00 0.00 17.79 18.88 1pun h ALA 112 CO 0.44 0.00 -0.93 0.38 0.00 0.00 0.00 179.25 179.14 1pun h ASP 113 N 0.00 0.63 1.43 0.00 2.03 -1.95 -3.27 116.42 115.29 1pun h ASP 113 Ca 0.00 -0.87 -0.01 0.00 -0.73 0.00 0.00 57.03 55.42 1pun h ASP 113 Cb 0.49 -0.20 -0.00 0.00 -0.83 0.00 0.00 39.33 38.79 1pun h ASP 113 CO 0.00 1.44 -0.05 0.44 -1.03 0.00 0.00 179.24 180.03 1pun h ASP 114 N -0.09 0.00 -2.31 4.15 5.19 -1.82 -3.45 116.42 118.09 1pun h ASP 114 Ca -0.15 0.00 -0.46 0.00 -0.62 0.00 0.00 57.03 55.81 1pun h ASP 114 Cb 1.68 0.00 0.01 0.00 0.18 0.00 0.00 39.33 41.20 1pun h ASP 114 CO 0.18 0.05 -0.29 0.72 -3.12 0.00 0.00 179.24 176.79 1pun s PHE 115 N -3.44 3.31 0.28 4.55 -0.71 -1.07 0.35 117.98 121.25 1pun s PHE 115 Ca 0.04 0.04 -0.30 0.00 -1.04 0.00 0.00 56.93 55.67 1pun s PHE 115 Cb 0.07 -1.92 -0.12 0.00 -1.21 0.00 0.00 43.02 39.84 1pun s PHE 115 CO 0.62 0.07 1.52 -0.35 -1.34 0.00 0.00 175.22 175.74 1pun n PRO 116 N -1.69 2.49 0.14 1.99 -0.04 -0.86 -4.73 135.00 132.29 1pun n PRO 116 Ca -0.03 0.88 0.12 0.00 -0.04 0.00 0.00 63.50 64.43 1pun n PRO 116 Cb 0.57 -2.62 0.51 0.00 -0.04 0.00 0.00 33.50 31.93 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 1.98 0.20 0.27 0.54 -0.04 -1.26 -2.65 135.00 134.04 1pun n PRO 117 Ca 0.09 0.45 0.18 0.00 -0.04 0.00 0.00 63.50 64.19 1pun n PRO 117 Cb 0.35 -1.90 0.93 0.00 -0.04 0.00 0.00 33.50 32.84 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 2.23 1.00 -0.07 0.55 0.00 -1.97 -1.46 119.26 119.54 1pun h ALA 118 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1pun h ALA 118 Cb 0.33 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.12 1pun h ALA 118 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 179.25 179.34 1pun n ASN 119 N -2.83 2.01 -0.06 0.00 3.02 -1.08 -4.72 115.26 111.59 1pun n ASN 119 Ca -0.02 -1.81 0.08 0.00 -0.03 0.00 0.00 54.58 52.80 1pun n ASN 119 Cb 0.12 -0.04 0.46 0.00 -0.61 0.00 0.00 39.78 39.70 1pun n ASN 119 CO 0.00 0.00 0.00 -0.08 -2.62 0.00 0.00 177.26 174.56 1pun h GLU 120 N 0.49 0.48 -0.78 3.52 4.81 -1.34 -3.12 114.58 118.64 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 0.46 -0.11 -0.15 0.00 0.63 0.00 0.00 28.75 29.59 1pun h GLU 120 CO 0.00 0.32 -0.20 -1.35 -0.73 0.00 0.00 179.01 177.05 1pun h PRO 121 N 0.50 -0.00 0.02 0.92 0.11 -1.84 1.64 132.00 133.34 1pun h PRO 121 Ca 0.23 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.34 1pun h PRO 121 Cb 0.29 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.40 1pun h PRO 121 CO -0.06 -0.00 -0.01 0.28 -0.21 0.00 0.00 178.00 177.99 1pun h VAL 122 N -0.00 1.07 -0.13 3.15 2.07 -1.94 -3.32 116.25 117.15 1pun h VAL 122 Ca 0.37 -1.73 0.04 0.00 0.82 0.00 0.00 66.70 66.20 1pun h VAL 122 Cb 0.57 2.00 -0.01 0.00 -1.52 0.00 0.00 31.29 32.34 1pun h VAL 122 CO -0.80 0.35 0.11 0.40 0.02 0.00 0.00 177.57 177.64 1pun h ILE 123 N -0.98 0.78 -0.28 4.57 1.08 -1.49 -1.65 117.51 119.54 1pun h ILE 123 Ca -0.00 0.00 0.05 0.00 -0.39 0.00 0.00 64.86 64.52 1pun h ILE 123 Cb 0.60 0.92 -0.05 0.00 -3.07 0.00 0.00 36.82 35.22 1pun h ILE 123 CO 0.00 0.00 -0.04 0.00 -0.69 0.00 0.00 178.15 177.43 1pun h ALA 124 N 1.91 0.21 -0.15 1.87 0.00 0.23 1.90 119.26 125.24 1pun h ALA 124 Ca 0.06 0.10 0.04 0.00 0.00 0.00 0.00 54.91 55.11 1pun h ALA 124 Cb 0.27 0.18 -0.05 0.00 0.00 0.00 0.00 17.79 18.19 1pun h ALA 124 CO -0.00 -0.44 -0.14 -0.22 0.00 0.00 0.00 179.25 178.44 1pun h LYS 125 N 0.04 -0.16 0.03 0.00 1.63 -1.40 -0.47 116.57 116.23 1pun h LYS 125 Ca 0.13 0.01 -0.06 0.00 -0.85 0.00 0.00 60.65 59.88 1pun h LYS 125 Cb 0.19 0.04 0.01 0.00 -0.60 0.00 0.00 32.23 31.87 1pun h LYS 125 CO -0.26 -0.10 -0.26 1.25 -3.45 0.00 0.00 179.45 176.63 1pun h LEU 126 N -0.16 0.18 -1.22 5.20 5.85 -1.49 -3.32 115.31 120.34 1pun h LEU 126 Ca 0.10 -0.90 0.23 0.00 0.84 0.00 0.00 57.88 58.15 1pun h LEU 126 Cb 0.31 -0.06 -0.10 0.00 0.37 0.00 0.00 40.66 41.18 1pun h LEU 126 CO -0.25 1.06 0.63 0.50 -0.34 0.00 0.00 178.44 180.04 1pun h LYS 127 N -0.68 0.53 0.00 1.25 3.64 0.30 1.89 116.57 123.50 1pun h LYS 127 Ca -0.04 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.31 1pun h LYS 127 Cb 1.12 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.82 1pun h LYS 127 CO 0.05 0.35 0.00 -2.13 -2.27 0.00 0.00 179.45 175.45 1pun n ARG 128 N -4.69 0.02 -0.10 1.90 0.63 -0.19 -4.98 116.66 109.24 1pun n ARG 128 Ca 0.24 0.43 0.00 0.00 -0.92 0.00 0.00 57.85 57.60 1pun n ARG 128 Cb 0.73 -1.55 0.00 0.00 0.45 0.00 0.00 32.46 32.09 1pun n ARG 128 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40