#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pun s LYS 2 N 0.00 2.52 0.07 2.12 2.20 -0.40 -5.01 119.74 121.24 1pun s LYS 2 Ca 0.00 -0.79 0.02 0.00 -0.36 0.00 0.00 55.97 54.84 1pun s LYS 2 Cb 0.00 -2.51 -0.03 0.00 -1.51 0.00 0.00 37.83 33.78 1pun s LYS 2 CO 0.00 0.57 -0.08 -1.59 -0.36 0.00 0.00 175.35 173.89 1pun s LYS 3 N -1.88 0.71 -0.13 4.03 -2.85 -1.26 0.20 119.74 118.56 1pun s LYS 3 Ca 0.21 -1.07 -0.05 0.00 -1.00 0.00 0.00 55.97 54.06 1pun s LYS 3 Cb -0.11 -0.29 0.07 0.00 -2.06 0.00 0.00 37.83 35.43 1pun s LYS 3 CO 0.13 0.03 0.26 -0.48 0.10 0.00 0.00 175.35 175.38 1pun s LEU 4 N -2.35 -0.28 0.17 2.77 0.05 0.68 -4.88 118.68 114.83 1pun s LEU 4 Ca 0.02 0.51 0.04 0.00 0.05 0.00 0.00 54.13 54.75 1pun s LEU 4 Cb -0.02 0.66 -0.04 0.00 -2.05 0.00 0.00 46.19 44.74 1pun s LEU 4 CO -0.02 -0.25 0.24 -1.10 -0.55 0.00 0.00 176.35 174.67 1pun s GLN 5 N 2.41 3.23 -0.09 1.48 -0.21 -1.26 -0.51 119.66 124.71 1pun s GLN 5 Ca 0.02 -0.73 -0.08 0.00 0.02 0.00 0.00 55.36 54.59 1pun s GLN 5 Cb -0.12 -2.83 0.02 0.00 1.00 0.00 0.00 33.01 31.08 1pun s GLN 5 CO -0.09 0.49 0.24 0.42 -2.12 0.00 0.00 175.29 174.24 1pun s ILE 6 N -1.79 0.00 -0.10 1.08 1.09 0.42 -3.89 121.20 118.01 1pun s ILE 6 Ca 0.33 -0.00 0.01 0.00 -1.10 0.00 0.00 60.65 59.89 1pun s ILE 6 Cb -0.10 -0.35 0.02 0.00 -1.06 0.00 0.00 42.46 40.97 1pun s ILE 6 CO 0.27 -0.00 -0.12 0.00 -0.10 0.00 0.00 174.94 174.98 1pun s ALA 7 N 0.12 1.49 0.12 9.38 0.00 -1.20 0.85 121.76 132.51 1pun s ALA 7 Ca -0.00 -0.61 0.03 0.00 0.00 0.00 0.00 51.96 51.38 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 -0.15 -0.09 0.14 0.00 0.00 0.00 175.76 175.67 1pun s VAL 8 N 1.15 0.93 0.01 0.00 -7.23 0.39 -3.73 120.40 111.93 1pun s VAL 8 Ca -0.04 -1.94 -0.15 0.00 -1.81 0.00 0.00 61.98 58.03 1pun s VAL 8 Cb -0.14 -1.70 0.02 0.00 0.56 0.00 0.00 36.38 35.12 1pun s VAL 8 CO -0.03 -0.77 0.32 -0.83 -0.31 0.00 0.00 175.10 173.48 1pun s GLY 9 N -3.00 -0.16 -0.27 2.32 0.00 -1.00 0.11 107.32 105.31 1pun s GLY 9 Ca 0.13 0.24 -0.17 0.00 0.00 0.00 0.00 44.72 44.92 1pun s GLY 9 CO -0.02 0.03 0.50 -0.26 0.00 0.00 0.00 173.10 173.34 1pun s ILE 10 N -1.81 5.08 -0.42 0.90 -4.36 -1.17 -3.88 121.20 115.54 1pun s ILE 10 Ca -0.10 0.78 -0.28 0.00 -0.26 0.00 0.00 60.65 60.79 1pun s ILE 10 Cb -0.03 -3.83 0.02 0.00 1.25 0.00 0.00 42.46 39.87 1pun s ILE 10 CO 0.01 0.06 1.07 -0.63 0.24 0.00 0.00 174.94 175.70 1pun s ILE 11 N 2.29 4.37 0.30 8.37 1.01 -1.26 -2.73 121.20 133.55 1pun s ILE 11 Ca 0.20 1.31 -0.17 0.00 0.00 0.00 0.00 60.65 61.99 1pun s ILE 11 Cb -0.16 -4.50 -0.09 0.00 0.01 0.00 0.00 42.46 37.73 1pun s ILE 11 CO 0.10 -0.78 0.76 -0.13 0.00 0.00 0.00 174.94 174.89 1pun s ARG 12 N 4.03 4.11 0.10 2.79 1.81 -1.25 -1.88 118.95 128.66 1pun s ARG 12 Ca 0.45 0.79 0.01 0.00 -1.72 0.00 0.00 55.73 55.26 1pun s ARG 12 Cb -0.09 -2.54 -0.01 0.00 -0.45 0.00 0.00 34.95 31.86 1pun s ARG 12 CO 0.25 0.21 0.05 0.27 -0.68 0.00 0.00 175.30 175.40 1pun n ASN 13 N -0.06 0.65 -0.06 0.23 2.04 -1.19 -3.06 115.26 113.81 1pun n ASN 13 Ca 0.02 -1.57 -0.10 0.00 -0.44 0.00 0.00 54.58 52.49 1pun n ASN 13 Cb 0.53 0.32 -0.04 0.00 -2.53 0.00 0.00 39.78 38.06 1pun n ASN 13 CO 0.00 0.00 0.00 -0.08 -0.44 0.00 0.00 177.26 176.74 1pun h GLU 14 N 0.00 -0.35 0.00 -3.83 4.57 -1.88 -0.80 114.58 112.28 1pun h GLU 14 Ca -0.08 0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.13 1pun h GLU 14 Cb 0.32 0.08 0.00 0.00 -0.16 0.00 0.00 28.75 28.99 1pun h GLU 14 CO 0.12 -0.23 0.00 -1.71 -1.18 0.00 0.00 179.01 176.00 1pun n ASN 15 N -5.42 0.26 0.00 1.04 4.05 -1.26 -4.81 115.26 109.12 1pun n ASN 15 Ca -0.02 0.61 0.00 0.00 0.45 0.00 0.00 54.58 55.62 1pun n ASN 15 Cb 0.34 -0.65 0.00 0.00 1.23 0.00 0.00 39.78 40.71 1pun n ASN 15 CO 0.00 0.00 0.00 -3.20 -3.05 0.00 0.00 177.26 171.01 1pun n ASN 16 N -1.83 -2.38 -4.68 1.20 5.15 -0.31 -5.02 115.26 107.39 1pun n ASN 16 Ca 0.00 0.00 -0.35 0.00 -0.60 0.00 0.00 54.58 53.63 1pun n ASN 16 Cb 0.06 -0.40 -0.09 0.00 -0.53 0.00 0.00 39.78 38.82 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 -0.07 3.49 -0.26 1.20 -1.05 -1.26 -4.64 118.70 116.10 1pun s GLU 17 Ca 0.00 -0.35 -0.09 0.00 -0.15 0.00 0.00 54.97 54.39 1pun s GLU 17 Cb 0.00 -3.03 -0.04 0.00 -0.44 0.00 0.00 34.13 30.63 1pun s GLU 17 CO 0.00 0.52 0.12 0.96 0.95 0.00 0.00 175.26 177.81 1pun s ILE 18 N -0.34 4.75 -0.32 1.83 -5.25 0.35 -3.18 121.20 119.03 1pun s ILE 18 Ca 0.08 -0.02 -0.28 0.00 -0.99 0.00 0.00 60.65 59.44 1pun s ILE 18 Cb -0.12 -3.24 -0.04 0.00 2.95 0.00 0.00 42.46 42.01 1pun s ILE 18 CO 0.02 0.30 2.13 0.12 -1.79 0.00 0.00 174.94 175.72 1pun s PHE 19 N 1.66 1.34 -0.12 1.37 5.36 -0.79 -2.95 117.98 123.85 1pun s PHE 19 Ca 0.07 0.77 -0.02 0.00 -0.96 0.00 0.00 56.93 56.79 1pun s PHE 19 Cb -0.15 -3.92 -0.03 0.00 -0.34 0.00 0.00 43.02 38.57 1pun s PHE 19 CO 0.07 -3.39 -0.03 0.96 -1.46 0.00 0.00 175.22 171.37 1pun s ILE 20 N 8.76 3.99 -0.33 3.12 -0.00 -1.21 -4.38 121.20 131.16 1pun s ILE 20 Ca 0.93 -0.34 -0.29 0.00 -0.00 0.00 0.00 60.65 60.95 1pun s ILE 20 Cb -0.26 -2.71 -0.01 0.00 -0.00 0.00 0.00 42.46 39.48 1pun s ILE 20 CO 0.32 0.54 1.64 0.28 -0.00 0.00 0.00 174.94 177.72 1pun s THR 21 N -0.21 3.66 -0.07 8.37 -1.32 -0.87 -3.92 115.64 121.28 1pun s THR 21 Ca 0.04 0.69 0.05 0.00 -1.21 0.00 0.00 61.69 61.26 1pun s THR 21 Cb -0.13 -3.83 -0.01 0.00 -1.51 0.00 0.00 72.50 67.03 1pun s THR 21 CO 0.02 -0.49 -0.24 0.00 -2.21 0.00 0.00 174.62 171.71 1pun s ARG 22 N 5.21 2.57 -0.65 7.08 1.70 -1.26 -2.48 118.95 131.13 1pun s ARG 22 Ca 0.72 -0.85 -0.08 0.00 -0.47 0.00 0.00 55.73 55.05 1pun s ARG 22 Cb -0.20 -2.11 0.08 0.00 -0.57 0.00 0.00 34.95 32.15 1pun s ARG 22 CO 0.32 0.30 0.21 0.54 -1.08 0.00 0.00 175.30 175.59 1pun n ARG 23 N 3.15 -1.82 0.00 3.89 3.00 -1.21 -4.48 116.66 119.19 1pun n ARG 23 Ca -0.18 0.05 0.00 0.00 -0.01 0.00 0.00 57.85 57.71 1pun n ARG 23 Cb 0.52 -3.69 0.00 0.00 0.00 0.00 0.00 32.46 29.29 1pun n ARG 23 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1pun n ALA 24 N -2.59 0.00 -0.94 7.54 0.00 -1.26 -3.55 120.51 119.72 1pun n ALA 24 Ca 0.04 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.30 1pun n ALA 24 Cb 0.38 0.00 0.18 0.00 0.00 0.00 0.00 19.45 20.01 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 0.94 5.10 -0.67 0.00 0.00 -1.26 -4.76 120.51 119.87 1pun n ALA 25 Ca 0.00 -2.48 0.00 0.00 0.00 0.00 0.00 53.44 50.96 1pun n ALA 25 Cb 0.00 -1.37 0.00 0.00 0.00 0.00 0.00 19.45 18.08 1pun n ALA 25 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1pun n ASP 26 N -0.81 0.00 -3.64 0.00 9.92 -1.23 -5.11 116.55 115.67 1pun n ASP 26 Ca 0.50 0.00 -0.04 0.00 -0.53 0.00 0.00 54.79 54.72 1pun n ASP 26 Cb 1.50 0.02 -0.07 0.00 -0.64 0.00 0.00 41.12 41.94 1pun n ASP 26 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1pun s ALA 27 N -1.00 -2.20 0.02 2.24 0.00 -1.23 -5.05 121.76 114.53 1pun s ALA 27 Ca 0.00 2.10 0.00 0.00 0.00 0.00 0.00 51.96 54.06 1pun s ALA 27 Cb 0.00 -1.65 0.00 0.00 0.00 0.00 0.00 23.12 21.47 1pun s ALA 27 CO 0.00 -0.31 0.00 1.58 0.00 0.00 0.00 175.76 177.03 1pun n HIS 28 N 3.24 -1.36 -3.64 0.00 -0.00 -1.26 -4.98 115.22 107.21 1pun n HIS 28 Ca -0.17 0.07 -0.29 0.00 0.46 0.00 0.00 57.72 57.79 1pun n HIS 28 Cb 0.57 0.41 -0.13 0.00 -0.12 0.00 0.00 29.99 30.72 1pun n HIS 28 CO 0.00 0.00 0.00 -1.64 0.46 0.00 0.00 176.34 175.16 1pun s MET 29 N -1.45 0.95 0.54 1.57 -1.94 -1.26 -4.97 119.30 112.73 1pun s MET 29 Ca 0.00 -1.61 0.25 0.00 -1.71 0.00 0.00 55.69 52.62 1pun s MET 29 Cb 0.00 -1.96 1.52 0.00 2.01 0.00 0.00 34.83 36.39 1pun s MET 29 CO 0.00 -1.14 2.14 0.00 -0.01 0.00 0.00 175.02 176.01 1pun h ALA 30 N 7.10 1.49 -0.84 3.03 0.00 -1.90 -1.88 119.26 126.26 1pun h ALA 30 Ca -0.02 -0.07 -0.45 0.00 0.00 0.00 0.00 54.91 54.38 1pun h ALA 30 Cb 0.96 -0.01 -0.26 0.00 0.00 0.00 0.00 17.79 18.48 1pun h ALA 30 CO 0.42 0.09 0.57 -1.71 0.00 0.00 0.00 179.25 178.62 1pun n ASN 31 N -3.89 3.94 -0.91 0.00 5.15 -1.24 -4.27 115.26 114.04 1pun n ASN 31 Ca -0.02 -3.37 0.01 0.00 -0.60 0.00 0.00 54.58 50.60 1pun n ASN 31 Cb 0.17 -0.80 0.21 0.00 -0.53 0.00 0.00 39.78 38.82 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 -0.85 1.98 -0.55 1.20 3.00 -0.71 -1.68 118.16 120.56 1pun n LYS 32 Ca 0.50 -3.06 -0.15 0.00 -0.00 0.00 0.00 58.31 55.61 1pun n LYS 32 Cb 1.42 -1.76 -0.03 0.00 0.00 0.00 0.00 35.03 34.66 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 -1.02 3.54 0.00 3.14 0.00 0.71 -4.50 117.00 118.86 1pun n LEU 33 Ca 0.27 -2.31 -0.14 0.00 0.00 0.00 0.00 56.01 53.83 1pun n LEU 33 Cb 0.92 -0.90 0.01 0.00 0.00 0.00 0.00 43.42 43.45 1pun n LEU 33 CO 0.13 0.26 0.09 1.21 0.00 0.00 0.00 177.39 179.08 1pun n GLU 34 N 4.05 0.96 -4.51 1.96 2.13 -1.03 -4.30 120.64 119.89 1pun n GLU 34 Ca 0.31 -1.91 -0.25 0.00 0.66 0.00 0.00 57.16 55.97 1pun n GLU 34 Cb 0.16 0.11 -0.10 0.00 0.27 0.00 0.00 31.44 31.89 1pun n GLU 34 CO 0.00 0.00 0.00 -0.06 -0.41 0.00 0.00 177.13 176.66 1pun s PHE 35 N -1.41 2.34 1.08 4.31 0.40 -1.26 -2.05 117.98 121.37 1pun s PHE 35 Ca 0.22 -0.43 -0.20 0.00 -0.60 0.00 0.00 56.93 55.93 1pun s PHE 35 Cb -0.02 -1.20 0.03 0.00 0.51 0.00 0.00 43.02 42.35 1pun s PHE 35 CO 0.14 0.63 -0.26 -0.35 0.70 0.00 0.00 175.22 176.09 1pun n PRO 36 N -0.71 -1.11 0.00 0.24 -0.04 -1.25 -4.63 135.00 127.50 1pun n PRO 36 Ca -0.05 -0.31 0.00 0.00 -0.04 0.00 0.00 63.50 63.10 1pun n PRO 36 Cb 0.62 -1.57 0.00 0.00 -0.04 0.00 0.00 33.50 32.51 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 2.28 0.84 2.82 0.55 0.00 -1.24 -2.37 105.19 108.06 1pun n GLY 37 Ca 0.01 -0.82 -0.29 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 -1.74 0.96 0.00 -0.02 0.00 -1.25 -3.27 107.32 102.01 1pun s GLY 38 Ca 0.00 -1.01 0.00 0.00 0.00 0.00 0.00 44.72 43.71 1pun s GLY 38 CO 0.00 1.24 0.00 1.17 0.00 0.00 0.00 173.10 175.51 1pun n LYS 39 N 4.89 0.00 0.05 2.90 4.81 -1.26 -5.01 118.16 124.53 1pun n LYS 39 Ca -0.10 0.00 -0.06 0.00 -0.87 0.00 0.00 58.31 57.29 1pun n LYS 39 Cb 0.46 0.00 0.14 0.00 0.02 0.00 0.00 35.03 35.64 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 1.33 0.00 3.15 3.07 -1.84 -3.35 117.51 119.87 1pun h ILE 40 Ca 0.00 -1.69 0.00 0.00 1.55 0.00 0.00 64.86 64.72 1pun h ILE 40 Cb 0.00 1.74 0.00 0.00 -0.27 0.00 0.00 36.82 38.29 1pun h ILE 40 CO 0.00 0.52 0.00 -1.84 -1.05 0.00 0.00 178.15 175.78 1pun n GLU 41 N -3.98 0.00 0.00 0.16 0.28 -1.25 -4.44 120.64 111.41 1pun n GLU 41 Ca -0.02 0.35 0.00 0.00 -0.16 0.00 0.00 57.16 57.33 1pun n GLU 41 Cb 0.54 -0.91 0.00 0.00 1.43 0.00 0.00 31.44 32.51 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 -0.76 0.00 -0.61 3.44 2.81 -1.26 -2.69 117.12 118.06 1pun n MET 42 Ca 0.00 0.00 -0.02 0.00 -1.81 0.00 0.00 57.70 55.87 1pun n MET 42 Cb 0.00 0.00 -0.02 0.00 -0.71 0.00 0.00 33.22 32.49 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 0.09 0.00 3.03 0.00 -1.26 -5.12 105.19 101.92 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 1.58 -3.58 1.61 4.71 -1.09 -5.07 120.64 118.79 1pun n GLU 44 Ca -0.10 0.00 -0.23 0.00 -0.01 0.00 0.00 57.16 56.82 1pun n GLU 44 Cb 0.40 0.00 -0.02 0.00 -1.01 0.00 0.00 31.44 30.82 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 0.82 5.16 0.58 2.62 2.01 -1.26 -4.73 115.64 120.84 1pun s THR 45 Ca 0.00 -0.60 0.36 0.00 0.31 0.00 0.00 61.69 61.76 1pun s THR 45 Cb 0.00 -3.85 0.52 0.00 0.01 0.00 0.00 72.50 69.19 1pun s THR 45 CO 0.00 -0.45 1.59 1.55 -0.69 0.00 0.00 174.62 176.62 1pun h PRO 46 N 1.01 0.00 0.00 4.92 0.13 -1.98 0.84 132.00 136.92 1pun h PRO 46 Ca -0.50 0.00 -0.36 0.00 -0.87 0.00 0.00 66.00 64.27 1pun h PRO 46 Cb 1.22 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.29 1pun h PRO 46 CO 0.62 0.00 -2.22 0.39 -0.23 0.00 0.00 178.00 176.55 1pun n GLU 47 N -3.72 0.47 0.00 0.86 1.02 -1.26 -4.49 120.64 113.53 1pun n GLU 47 Ca 0.27 0.19 0.08 0.00 -0.02 0.00 0.00 57.16 57.69 1pun n GLU 47 Cb 1.46 -1.30 0.43 0.00 -0.02 0.00 0.00 31.44 32.01 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 -3.85 0.30 -0.03 3.49 1.13 -0.68 -1.83 117.38 115.90 1pun n GLN 48 Ca -0.42 0.10 -0.17 0.00 -1.94 0.00 0.00 57.00 54.57 1pun n GLN 48 Cb 0.82 -1.50 -0.13 0.00 0.11 0.00 0.00 30.24 29.54 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 2.84 -0.00 0.12 -1.58 0.00 0.45 -3.31 119.26 117.77 1pun h ALA 49 Ca 0.00 -0.64 -0.27 0.00 0.00 0.00 0.00 54.91 54.00 1pun h ALA 49 Cb 0.12 0.10 0.01 0.00 0.00 0.00 0.00 17.79 18.02 1pun h ALA 49 CO 0.00 0.20 -1.23 -0.24 0.00 0.00 0.00 179.25 177.99 1pun h VAL 50 N -0.77 1.48 -0.92 0.00 3.04 -1.74 -3.26 116.25 114.09 1pun h VAL 50 Ca -0.08 -2.98 0.20 0.00 -1.01 0.00 0.00 66.70 62.82 1pun h VAL 50 Cb 1.26 2.90 -0.07 0.00 -2.01 0.00 0.00 31.29 33.37 1pun h VAL 50 CO 0.04 0.87 0.60 0.58 -1.01 0.00 0.00 177.57 178.65 1pun h VAL 51 N 0.09 0.69 0.02 1.51 2.07 -1.52 1.88 116.25 121.00 1pun h VAL 51 Ca -0.14 -0.17 -0.21 0.00 0.82 0.00 0.00 66.70 67.01 1pun h VAL 51 Cb 1.95 0.17 -0.02 0.00 -1.52 0.00 0.00 31.29 31.86 1pun h VAL 51 CO 0.20 0.09 -0.96 0.03 0.02 0.00 0.00 177.57 176.95 1pun h ARG 52 N 0.49 0.06 0.13 1.57 2.47 -1.64 -3.23 114.38 114.23 1pun h ARG 52 Ca 0.49 -0.09 -0.28 0.00 -1.26 0.00 0.00 59.98 58.83 1pun h ARG 52 Cb 1.10 0.03 0.01 0.00 -1.65 0.00 0.00 29.97 29.46 1pun h ARG 52 CO -0.21 0.97 -1.24 0.93 0.56 0.00 0.00 179.97 180.98 1pun h GLU 53 N 0.03 0.38 -0.70 0.04 4.39 -0.88 -3.11 114.58 114.72 1pun h GLU 53 Ca -0.03 -0.59 0.15 0.00 0.34 0.00 0.00 59.36 59.23 1pun h GLU 53 Cb 1.67 0.21 -0.12 0.00 -0.10 0.00 0.00 28.75 30.40 1pun h GLU 53 CO 0.13 1.26 -0.01 1.25 -1.16 0.00 0.00 179.01 180.48 1pun h LEU 54 N 0.14 -0.35 -0.80 1.33 5.85 0.28 2.14 115.31 123.90 1pun h LEU 54 Ca -0.15 0.18 -0.10 0.00 0.84 0.00 0.00 57.88 58.65 1pun h LEU 54 Cb 1.94 0.33 -0.01 0.00 0.37 0.00 0.00 40.66 43.28 1pun h LEU 54 CO 0.22 -0.16 -0.49 1.56 -0.34 0.00 0.00 178.44 179.23 1pun h GLN 55 N 0.10 0.00 0.00 1.25 7.50 -1.64 -0.20 115.11 122.11 1pun h GLN 55 Ca 0.38 0.00 -0.11 0.00 0.50 0.00 0.00 58.65 59.42 1pun h GLN 55 Cb 0.64 0.00 -0.02 0.00 0.05 0.00 0.00 27.48 28.15 1pun h GLN 55 CO -0.63 0.49 -0.51 1.49 -1.50 0.00 0.00 178.83 178.17 1pun h GLU 56 N 0.00 0.00 -0.24 1.46 4.81 0.10 0.88 114.58 121.59 1pun h GLU 56 Ca -0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1pun h GLU 56 Cb 1.02 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.40 1pun h GLU 56 CO 0.06 0.51 0.00 0.39 -0.73 0.00 0.00 179.01 179.24 1pun n GLU 57 N -3.36 1.96 0.00 1.92 -0.58 0.64 0.16 120.64 121.38 1pun n GLU 57 Ca 0.01 -1.79 0.00 0.00 -0.42 0.00 0.00 57.16 54.96 1pun n GLU 57 Cb 0.67 -1.30 0.00 0.00 -0.57 0.00 0.00 31.44 30.24 1pun n GLU 57 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1pun n VAL 58 N 0.77 0.00 0.00 2.62 0.31 -0.10 -4.13 118.33 117.79 1pun n VAL 58 Ca 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.45 1pun n VAL 58 Cb 0.41 -0.41 0.00 0.00 -0.91 0.00 0.00 33.84 32.94 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 2.02 0.62 2.41 2.92 0.00 0.31 0.11 105.19 113.58 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 -4.85 119.36 103.62 1pun n ILE 60 Ca 0.00 -0.55 -0.38 0.00 -0.27 0.00 0.00 62.75 61.55 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 -2.72 3.99 0.12 7.28 -4.23 -1.26 -4.92 115.64 113.90 1pun s THR 61 Ca 0.47 -3.02 0.06 0.00 -1.18 0.00 0.00 61.69 58.02 1pun s THR 61 Cb -0.02 -3.57 -0.04 0.00 1.34 0.00 0.00 72.50 70.22 1pun s THR 61 CO 0.34 -0.92 -0.02 -2.16 -0.54 0.00 0.00 174.62 171.32 1pun s PRO 62 N -0.20 2.39 -1.25 3.99 0.04 -1.26 -3.04 135.00 135.66 1pun s PRO 62 Ca 0.18 -0.98 -0.20 0.00 0.04 0.00 0.00 61.00 60.04 1pun s PRO 62 Cb -0.18 -2.42 0.02 0.00 0.04 0.00 0.00 34.50 31.97 1pun s PRO 62 CO -0.05 0.50 1.79 -0.65 0.04 0.00 0.00 177.00 178.64 1pun s GLN 63 N -2.52 3.50 -0.09 4.56 -0.21 0.22 -4.86 119.66 120.26 1pun s GLN 63 Ca 0.25 -1.71 0.03 0.00 0.02 0.00 0.00 55.36 53.96 1pun s GLN 63 Cb -0.11 -5.44 0.01 0.00 1.00 0.00 0.00 33.01 28.47 1pun s GLN 63 CO 0.17 -2.81 -0.19 -1.58 -2.12 0.00 0.00 175.29 168.76 1pun s HIS 64 N 6.43 2.16 -1.95 0.91 2.46 -1.24 0.12 115.29 124.18 1pun s HIS 64 Ca 0.58 -0.90 0.00 0.00 0.47 0.00 0.00 55.06 55.21 1pun s HIS 64 Cb 0.02 -1.49 0.00 0.00 -0.13 0.00 0.00 32.58 30.98 1pun s HIS 64 CO 0.09 -0.40 0.00 0.34 -2.47 0.00 0.00 174.74 172.30 1pun n PHE 65 N 3.73 0.00 -2.66 3.88 7.35 -1.25 -4.93 117.46 123.59 1pun n PHE 65 Ca -0.20 0.00 -0.04 0.00 -0.76 0.00 0.00 57.45 56.45 1pun n PHE 65 Cb 0.52 0.00 -0.03 0.00 0.35 0.00 0.00 39.48 40.32 1pun n PHE 65 CO 0.00 0.00 0.00 -1.13 -0.76 0.00 0.00 176.76 174.87 1pun n SER 66 N 0.94 -2.78 -4.71 -2.13 3.41 -1.26 -2.99 113.62 104.09 1pun n SER 66 Ca 0.00 1.36 -0.42 0.00 -0.26 0.00 0.00 58.87 59.55 1pun n SER 66 Cb 0.00 -5.15 -0.03 0.00 -0.26 0.00 0.00 64.21 58.77 1pun n SER 66 CO 0.00 0.00 0.00 -1.48 -0.16 0.00 0.00 175.04 173.40 1pun s LEU 67 N -0.93 4.38 0.14 1.04 2.34 -1.26 0.23 118.68 124.62 1pun s LEU 67 Ca -0.20 2.84 -0.01 0.00 0.06 0.00 0.00 54.13 56.81 1pun s LEU 67 Cb 0.01 -3.59 -0.08 0.00 -0.56 0.00 0.00 46.19 41.97 1pun s LEU 67 CO 0.77 -0.99 1.31 0.15 -1.06 0.00 0.00 176.35 176.53 1pun h PHE 68 N 7.45 0.45 -1.86 3.48 3.04 -1.02 -3.41 116.94 125.08 1pun h PHE 68 Ca -0.44 -0.26 0.24 0.00 3.98 0.00 0.00 57.97 61.49 1pun h PHE 68 Cb 1.21 -0.05 -0.12 0.00 2.56 0.00 0.00 35.95 39.55 1pun h PHE 68 CO 0.69 1.09 0.67 -2.00 -2.02 0.00 0.00 178.31 176.74 1pun s GLU 69 N -3.16 0.71 -0.06 1.11 2.12 -1.13 -5.00 118.70 113.29 1pun s GLU 69 Ca -0.04 -0.36 -0.03 0.00 0.36 0.00 0.00 54.97 54.89 1pun s GLU 69 Cb 0.09 0.26 0.03 0.00 0.26 0.00 0.00 34.13 34.77 1pun s GLU 69 CO 0.85 -0.32 0.15 -1.59 -0.54 0.00 0.00 175.26 173.81 1pun s LYS 70 N -2.80 0.11 -0.34 4.30 0.00 -1.26 0.13 119.74 119.88 1pun s LYS 70 Ca 0.12 0.33 -0.14 0.00 0.00 0.00 0.00 55.97 56.28 1pun s LYS 70 Cb 0.01 -0.12 -0.02 0.00 0.00 0.00 0.00 37.83 37.71 1pun s LYS 70 CO -0.03 -0.13 0.30 -1.17 0.00 0.00 0.00 175.35 174.33 1pun s LEU 71 N 0.92 4.47 -0.31 2.77 2.96 0.62 -4.94 118.68 125.17 1pun s LEU 71 Ca -0.07 -0.31 -0.02 0.00 -0.22 0.00 0.00 54.13 53.51 1pun s LEU 71 Cb -0.09 -2.25 0.06 0.00 0.50 0.00 0.00 46.19 44.41 1pun s LEU 71 CO -0.05 -0.29 0.03 -0.70 -1.32 0.00 0.00 176.35 174.02 1pun s GLU 72 N 1.88 2.34 -0.04 1.98 2.12 -1.26 -0.45 118.70 125.27 1pun s GLU 72 Ca 0.09 -1.36 -0.03 0.00 0.36 0.00 0.00 54.97 54.03 1pun s GLU 72 Cb -0.17 -3.23 0.01 0.00 0.26 0.00 0.00 34.13 31.00 1pun s GLU 72 CO 0.11 -0.69 0.09 -0.47 -0.54 0.00 0.00 175.26 173.77 1pun s TYR 73 N 1.23 -0.10 -0.24 5.30 5.04 -1.03 -5.07 117.35 122.47 1pun s TYR 73 Ca -0.03 0.26 0.01 0.00 -2.44 0.00 0.00 57.07 54.87 1pun s TYR 73 Cb -0.20 0.02 0.04 0.00 0.35 0.00 0.00 41.96 42.17 1pun s TYR 73 CO -0.02 -0.06 -0.12 -1.83 -1.34 0.00 0.00 175.55 172.19 1pun s GLU 74 N 0.17 2.53 0.55 4.97 -1.05 -1.26 -0.75 118.70 123.87 1pun s GLU 74 Ca -0.01 -1.16 -0.06 0.00 -0.15 0.00 0.00 54.97 53.59 1pun s GLU 74 Cb -0.02 -2.84 -0.01 0.00 -0.44 0.00 0.00 34.13 30.82 1pun s GLU 74 CO -0.00 -0.46 0.87 -0.06 0.95 0.00 0.00 175.26 176.56 1pun s PHE 75 N 1.19 3.39 -0.00 4.83 0.40 -0.62 -4.82 117.98 122.35 1pun s PHE 75 Ca -0.04 0.75 -0.00 0.00 -0.60 0.00 0.00 56.93 57.04 1pun s PHE 75 Cb -0.18 -2.58 -0.00 0.00 0.51 0.00 0.00 43.02 40.77 1pun s PHE 75 CO -0.07 -0.62 0.67 -2.30 0.70 0.00 0.00 175.22 173.60 1pun n PRO 76 N -2.48 0.00 0.00 0.24 -0.01 -1.26 -1.33 135.00 130.16 1pun n PRO 76 Ca 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 63.50 63.52 1pun n PRO 76 Cb 0.56 -0.66 0.00 0.00 -0.01 0.00 0.00 33.50 33.39 1pun n PRO 76 CO 0.00 0.00 0.00 -3.47 -0.01 0.00 0.00 175.50 172.02 1pun n ASP 77 N 2.99 0.00 -4.52 2.55 2.03 -1.26 -4.93 116.55 113.41 1pun n ASP 77 Ca 0.00 0.00 -0.43 0.00 0.52 0.00 0.00 54.79 54.88 1pun n ASP 77 Cb 0.33 0.00 -0.05 0.00 -0.72 0.00 0.00 41.12 40.68 1pun n ASP 77 CO 0.00 0.00 0.00 -0.60 -1.92 0.00 0.00 177.20 174.68 1pun s ARG 78 N 0.00 3.32 0.23 -0.67 3.52 -0.44 -1.28 118.95 123.63 1pun s ARG 78 Ca 0.00 -0.31 -0.02 0.00 -0.13 0.00 0.00 55.73 55.27 1pun s ARG 78 Cb 0.00 -4.01 -0.05 0.00 -1.56 0.00 0.00 34.95 29.33 1pun s ARG 78 CO 0.00 -1.29 0.44 -1.58 -0.81 0.00 0.00 175.30 172.06 1pun s HIS 79 N 3.45 3.48 0.00 5.12 5.65 0.13 -1.58 115.29 131.54 1pun s HIS 79 Ca 0.27 0.43 0.05 0.00 0.25 0.00 0.00 55.06 56.07 1pun s HIS 79 Cb -0.13 -1.93 -0.01 0.00 -1.18 0.00 0.00 32.58 29.32 1pun s HIS 79 CO 0.19 0.32 -0.16 -1.50 -0.65 0.00 0.00 174.74 172.94 1pun s ILE 80 N -1.94 1.26 -0.09 0.89 2.07 0.07 -0.23 121.20 123.23 1pun s ILE 80 Ca 0.40 -0.77 -0.01 0.00 -1.41 0.00 0.00 60.65 58.86 1pun s ILE 80 Cb -0.11 -1.07 0.03 0.00 0.13 0.00 0.00 42.46 41.45 1pun s ILE 80 CO 0.29 0.29 -0.00 -0.89 -1.91 0.00 0.00 174.94 172.72 1pun s THR 81 N -0.48 0.46 -0.25 4.00 2.01 0.33 -2.47 115.64 119.24 1pun s THR 81 Ca 0.06 -0.02 -0.01 0.00 0.31 0.00 0.00 61.69 62.03 1pun s THR 81 Cb -0.07 -0.65 0.03 0.00 0.01 0.00 0.00 72.50 71.82 1pun s THR 81 CO -0.00 0.20 -0.06 -0.76 -0.69 0.00 0.00 174.62 173.31 1pun s LEU 82 N 1.93 3.27 -0.25 4.42 1.43 0.40 0.16 118.68 130.05 1pun s LEU 82 Ca 0.04 -0.96 -0.11 0.00 -1.03 0.00 0.00 54.13 52.08 1pun s LEU 82 Cb -0.13 -1.66 -0.05 0.00 0.03 0.00 0.00 46.19 44.39 1pun s LEU 82 CO -0.06 -0.15 0.17 0.26 0.23 0.00 0.00 176.35 176.81 1pun s TRP 83 N 1.30 3.30 -0.25 0.29 0.52 0.25 0.23 118.94 124.57 1pun s TRP 83 Ca -0.01 0.21 -0.10 0.00 0.02 0.00 0.00 56.10 56.22 1pun s TRP 83 Cb -0.17 -2.30 -0.05 0.00 -1.15 0.00 0.00 33.47 29.80 1pun s TRP 83 CO -0.04 0.02 0.16 -0.06 0.02 0.00 0.00 176.95 177.04 1pun s PHE 84 N 1.22 3.28 -0.28 -1.98 0.40 0.36 0.15 117.98 121.12 1pun s PHE 84 Ca 0.08 0.17 -0.10 0.00 -0.60 0.00 0.00 56.93 56.48 1pun s PHE 84 Cb -0.14 -2.29 -0.04 0.00 0.51 0.00 0.00 43.02 41.06 1pun s PHE 84 CO 0.06 -0.00 0.15 -1.58 0.70 0.00 0.00 175.22 174.55 1pun s TRP 85 N 1.23 3.18 -0.79 0.36 0.52 0.29 -0.44 118.94 123.28 1pun s TRP 85 Ca 0.07 -0.14 -0.25 0.00 0.02 0.00 0.00 56.10 55.81 1pun s TRP 85 Cb -0.14 -2.34 0.05 0.00 -1.15 0.00 0.00 33.47 29.88 1pun s TRP 85 CO 0.06 -0.26 1.26 -1.17 0.02 0.00 0.00 176.95 176.85 1pun s LEU 86 N 1.70 3.51 0.42 2.99 2.96 0.62 -3.04 118.68 127.84 1pun s LEU 86 Ca 0.07 -0.82 -0.24 0.00 -0.22 0.00 0.00 54.13 52.92 1pun s LEU 86 Cb -0.16 -2.53 -0.08 0.00 0.50 0.00 0.00 46.19 43.91 1pun s LEU 86 CO 0.08 -1.67 1.10 -0.69 -1.32 0.00 0.00 176.35 173.85 1pun s VAL 87 N 5.18 3.45 -0.08 1.68 1.01 -1.11 -3.84 120.40 126.69 1pun s VAL 87 Ca 0.35 1.12 0.06 0.00 0.00 0.00 0.00 61.98 63.51 1pun s VAL 87 Cb -0.08 -3.58 -0.09 0.00 0.00 0.00 0.00 36.38 32.64 1pun s VAL 87 CO 0.08 0.01 0.01 -0.62 0.00 0.00 0.00 175.10 174.58 1pun n GLU 88 N -0.20 2.31 -3.63 2.72 1.02 -0.36 -3.82 120.64 118.68 1pun n GLU 88 Ca 0.06 0.01 -0.08 0.00 -0.02 0.00 0.00 57.16 57.12 1pun n GLU 88 Cb 0.49 -1.20 -0.02 0.00 -0.02 0.00 0.00 31.44 30.69 1pun n GLU 88 CO 0.00 0.00 0.00 0.50 1.18 0.00 0.00 177.13 178.81 1pun s ARG 89 N -2.19 1.31 -0.18 3.49 6.06 0.32 -4.11 118.95 123.65 1pun s ARG 89 Ca -0.05 -0.62 -0.09 0.00 -2.50 0.00 0.00 55.73 52.46 1pun s ARG 89 Cb 0.02 0.51 0.06 0.00 0.06 0.00 0.00 34.95 35.61 1pun s ARG 89 CO 0.30 -0.59 0.42 1.67 -2.50 0.00 0.00 175.30 174.60 1pun s TRP 90 N -3.57 -0.63 0.50 5.12 -2.14 -1.17 0.71 118.94 117.76 1pun s TRP 90 Ca 0.07 1.33 -0.18 0.00 2.66 0.00 0.00 56.10 59.98 1pun s TRP 90 Cb -0.02 0.28 -0.08 0.00 -3.10 0.00 0.00 33.47 30.54 1pun s TRP 90 CO -0.03 -0.36 1.00 -1.21 -2.66 0.00 0.00 176.95 173.69 1pun s GLU 91 N 1.54 3.87 5.92 3.25 2.02 -1.17 -4.83 118.70 129.30 1pun s GLU 91 Ca -0.09 1.14 0.00 0.00 0.02 0.00 0.00 54.97 56.05 1pun s GLU 91 Cb -0.09 -2.12 0.00 0.00 0.10 0.00 0.00 34.13 32.03 1pun s GLU 91 CO -0.13 -0.35 0.00 0.41 0.02 0.00 0.00 175.26 175.21 1pun n GLY 92 N -0.90 3.42 3.31 -1.39 0.00 -1.26 -4.59 105.19 103.78 1pun n GLY 92 Ca 0.08 -0.02 -0.27 0.00 0.00 0.00 0.00 46.02 45.80 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 1.50 0.01 1.61 2.12 -1.26 -5.12 118.70 117.56 1pun s GLU 93 Ca 0.00 -1.09 -0.30 0.00 0.36 0.00 0.00 54.97 53.94 1pun s GLU 93 Cb 0.00 -1.71 -0.04 0.00 0.26 0.00 0.00 34.13 32.64 1pun s GLU 93 CO 0.00 0.43 1.12 -2.14 -0.54 0.00 0.00 175.26 174.13 1pun s PRO 94 N -1.42 4.45 0.23 4.30 0.02 -1.26 -4.65 135.00 136.68 1pun s PRO 94 Ca 0.10 1.62 0.00 0.00 0.02 0.00 0.00 61.00 62.74 1pun s PRO 94 Cb -0.10 -3.44 0.00 0.00 0.02 0.00 0.00 34.50 30.99 1pun s PRO 94 CO 0.03 -0.24 0.00 -2.67 -0.33 0.00 0.00 177.00 173.79 1pun n TRP 95 N 4.24 -1.96 0.00 6.54 4.27 -0.26 -4.97 117.44 125.30 1pun n TRP 95 Ca 0.08 0.35 0.00 0.00 -3.89 0.00 0.00 57.50 54.04 1pun n TRP 95 Cb 0.48 0.50 0.00 0.00 -1.36 0.00 0.00 31.31 30.93 1pun n TRP 95 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 1pun n GLY 96 N 1.78 0.62 0.00 -1.67 0.00 0.30 -3.92 105.19 102.31 1pun n GLY 96 Ca 0.00 0.82 0.00 0.00 0.00 0.00 0.00 46.02 46.84 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 -0.10 1.61 0.00 0.41 -4.67 118.16 115.41 1pun n LYS 97 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 58.31 58.24 1pun n LYS 97 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.03 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 0.32 0.00 1.64 4.11 -1.72 -3.44 114.58 115.49 1pun h GLU 98 Ca 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 59.36 59.41 1pun h GLU 98 Cb 0.00 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.18 1pun h GLU 98 CO 0.00 0.21 0.00 0.41 0.07 0.00 0.00 179.01 179.70 1pun n GLY 99 N -1.20 4.05 2.72 1.06 0.00 -1.26 -4.97 105.19 105.59 1pun n GLY 99 Ca 0.00 -0.63 -0.21 0.00 0.00 0.00 0.00 46.02 45.19 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 0.20 0.45 1.61 1.11 -1.26 -5.07 119.66 116.70 1pun s GLN 100 Ca 0.00 0.26 -0.22 0.00 0.01 0.00 0.00 55.36 55.41 1pun s GLN 100 Cb 0.00 -0.67 -0.11 0.00 -1.01 0.00 0.00 33.01 31.22 1pun s GLN 100 CO 0.00 -0.30 0.65 -2.30 0.01 0.00 0.00 175.29 173.35 1pun n PRO 101 N 5.14 0.73 -4.40 2.91 -0.02 -1.26 -4.52 135.00 133.57 1pun n PRO 101 Ca -0.07 0.27 -0.22 0.00 -2.02 0.00 0.00 63.50 61.46 1pun n PRO 101 Cb 0.50 -1.67 -0.08 0.00 -0.02 0.00 0.00 33.50 32.22 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 -0.96 2.38 0.10 -1.23 0.00 -1.26 -4.12 107.32 102.23 1pun s GLY 102 Ca 0.65 -1.60 0.07 0.00 0.00 0.00 0.00 44.72 43.83 1pun s GLY 102 CO 0.57 -1.67 -0.18 -1.83 0.00 0.00 0.00 173.10 169.99 1pun s GLU 103 N -3.67 1.04 -0.37 2.90 -1.05 -1.25 -4.92 118.70 111.37 1pun s GLU 103 Ca 0.32 -1.12 -0.27 0.00 -0.15 0.00 0.00 54.97 53.74 1pun s GLU 103 Cb 0.03 -1.19 -0.05 0.00 -0.44 0.00 0.00 34.13 32.49 1pun s GLU 103 CO 0.19 0.27 2.16 -1.58 0.95 0.00 0.00 175.26 177.24 1pun s TRP 104 N -1.31 1.32 0.05 4.83 0.51 -1.26 -3.29 118.94 119.79 1pun s TRP 104 Ca 0.05 0.90 0.09 0.00 -2.12 0.00 0.00 56.10 55.01 1pun s TRP 104 Cb -0.09 -3.88 -0.03 0.00 -0.81 0.00 0.00 33.47 28.66 1pun s TRP 104 CO 0.04 -3.19 -0.25 0.00 -0.51 0.00 0.00 176.95 173.04 1pun s MET 105 N 6.88 1.64 0.14 4.98 0.23 -1.15 -4.83 119.30 127.19 1pun s MET 105 Ca 0.92 -1.08 -0.31 0.00 -1.03 0.00 0.00 55.69 54.19 1pun s MET 105 Cb -0.24 -1.82 -0.09 0.00 -1.53 0.00 0.00 34.83 31.15 1pun s MET 105 CO 0.30 0.47 1.44 0.45 -2.03 0.00 0.00 175.02 175.65 1pun s SER 106 N -1.28 6.75 0.40 -1.18 0.15 -1.26 0.13 113.70 117.41 1pun s SER 106 Ca 0.11 2.44 0.27 0.00 0.70 0.00 0.00 55.95 59.47 1pun s SER 106 Cb -0.10 -2.59 0.91 0.00 -1.71 0.00 0.00 66.02 62.53 1pun s SER 106 CO 0.02 -0.70 1.79 0.25 1.20 0.00 0.00 173.24 175.81 1pun h LEU 107 N 6.57 0.00 -0.70 3.45 5.85 -1.85 -3.24 115.31 125.38 1pun h LEU 107 Ca -0.43 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.29 1pun h LEU 107 Cb 1.21 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.24 1pun h LEU 107 CO 0.87 0.00 0.29 0.52 -0.34 0.00 0.00 178.44 179.78 1pun n VAL 108 N -2.78 0.69 -2.61 1.05 0.31 -1.26 -1.36 118.33 112.37 1pun n VAL 108 Ca 0.03 0.70 -0.18 0.00 -0.01 0.00 0.00 64.34 64.87 1pun n VAL 108 Cb 0.38 -1.70 0.01 0.00 -0.91 0.00 0.00 33.84 31.62 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 -1.28 3.86 3.72 2.92 0.00 -1.22 -5.08 105.19 108.11 1pun n GLY 109 Ca -0.01 -2.06 -0.42 0.00 0.00 0.00 0.00 46.02 43.54 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 -3.30 4.37 -0.27 0.99 1.98 -0.46 -4.99 118.68 117.00 1pun s LEU 110 Ca 0.38 2.78 0.03 0.00 -2.89 0.00 0.00 54.13 54.43 1pun s LEU 110 Cb 0.42 -3.60 0.06 0.00 0.66 0.00 0.00 46.19 43.73 1pun s LEU 110 CO -0.08 -0.92 -0.08 0.20 -1.89 0.00 0.00 176.35 173.58 1pun s ASN 111 N 1.13 4.53 0.30 3.68 0.01 -1.26 -4.84 114.94 118.49 1pun s ASN 111 Ca 0.73 -1.47 0.26 0.00 -0.71 0.00 0.00 52.86 51.66 1pun s ASN 111 Cb -0.48 -1.58 0.97 0.00 0.41 0.00 0.00 41.25 40.58 1pun s ASN 111 CO 0.32 -0.22 1.76 0.00 -1.51 0.00 0.00 177.10 177.46 1pun h ALA 112 N 7.78 1.00 -0.03 0.60 0.00 -1.92 -2.88 119.26 123.80 1pun h ALA 112 Ca -0.18 0.00 -0.15 0.00 0.00 0.00 0.00 54.91 54.58 1pun h ALA 112 Cb 1.04 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.82 1pun h ALA 112 CO 0.47 0.00 -0.67 0.38 0.00 0.00 0.00 179.25 179.44 1pun h ASP 113 N 0.00 0.18 0.45 0.00 2.03 -1.97 -3.07 116.42 114.04 1pun h ASP 113 Ca 0.00 -0.12 0.00 0.00 -0.73 0.00 0.00 57.03 56.18 1pun h ASP 113 Cb 0.50 -0.05 0.00 0.00 -0.83 0.00 0.00 39.33 38.95 1pun h ASP 113 CO 0.00 0.80 -0.74 0.47 -1.03 0.00 0.00 179.24 178.74 1pun n ASP 114 N -3.80 0.63 -4.91 4.15 8.00 -1.10 -4.80 116.55 114.72 1pun n ASP 114 Ca -0.02 -0.30 -0.21 0.00 0.71 0.00 0.00 54.79 54.97 1pun n ASP 114 Cb 0.66 0.50 -0.03 0.00 -0.02 0.00 0.00 41.12 42.24 1pun n ASP 114 CO 0.00 0.00 0.00 0.72 -0.39 0.00 0.00 177.20 177.53 1pun s PHE 115 N -3.07 3.14 0.29 1.24 -0.71 -1.11 -0.21 117.98 117.56 1pun s PHE 115 Ca 0.08 -0.16 -0.30 0.00 -1.04 0.00 0.00 56.93 55.51 1pun s PHE 115 Cb 0.16 -1.68 -0.12 0.00 -1.21 0.00 0.00 43.02 40.17 1pun s PHE 115 CO 0.76 0.29 1.56 -0.35 -1.34 0.00 0.00 175.22 176.14 1pun n PRO 116 N -1.39 2.60 0.14 1.99 -0.04 -0.68 -4.73 135.00 132.89 1pun n PRO 116 Ca -0.05 0.92 0.12 0.00 -0.04 0.00 0.00 63.50 64.45 1pun n PRO 116 Cb 0.58 -2.68 0.51 0.00 -0.04 0.00 0.00 33.50 31.87 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 1.97 0.20 0.28 0.54 -0.04 -1.26 -2.71 135.00 133.97 1pun n PRO 117 Ca 0.08 0.45 0.14 0.00 -0.04 0.00 0.00 63.50 64.13 1pun n PRO 117 Cb 0.36 -1.89 0.84 0.00 -0.04 0.00 0.00 33.50 32.77 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 2.24 1.37 -0.17 0.55 0.00 -1.98 -1.48 119.26 119.78 1pun h ALA 118 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1pun h ALA 118 Cb 0.34 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.12 1pun h ALA 118 CO 0.00 0.07 0.00 0.09 0.00 0.00 0.00 179.25 179.41 1pun n ASN 119 N -3.69 2.46 -0.12 0.00 3.02 -1.10 -4.63 115.26 111.20 1pun n ASN 119 Ca -0.02 -1.72 0.09 0.00 -0.03 0.00 0.00 54.58 52.89 1pun n ASN 119 Cb 0.16 -0.11 0.43 0.00 -0.61 0.00 0.00 39.78 39.65 1pun n ASN 119 CO 0.00 0.00 0.00 1.05 -2.62 0.00 0.00 177.26 175.69 1pun h GLU 120 N 2.40 0.56 -0.74 3.52 4.11 -1.33 -3.06 114.58 120.05 1pun h GLU 120 Ca 0.00 -0.03 0.15 0.00 0.07 0.00 0.00 59.36 59.54 1pun h GLU 120 Cb 0.62 -0.13 -0.14 0.00 0.50 0.00 0.00 28.75 29.61 1pun h GLU 120 CO 0.00 0.37 -0.21 -1.35 0.07 0.00 0.00 179.01 177.89 1pun h PRO 121 N 0.58 -0.02 0.01 1.06 0.11 -1.82 1.80 132.00 133.72 1pun h PRO 121 Ca 0.28 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.39 1pun h PRO 121 Cb 0.37 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.48 1pun h PRO 121 CO -0.09 -0.01 -0.00 0.28 -0.21 0.00 0.00 178.00 177.97 1pun h VAL 122 N -0.02 1.02 -0.20 3.15 2.07 -1.92 -3.32 116.25 117.04 1pun h VAL 122 Ca 0.35 -1.75 0.06 0.00 0.82 0.00 0.00 66.70 66.17 1pun h VAL 122 Cb 0.55 1.93 -0.01 0.00 -1.52 0.00 0.00 31.29 32.24 1pun h VAL 122 CO -0.77 0.34 0.17 0.40 0.02 0.00 0.00 177.57 177.74 1pun h ILE 123 N -0.99 0.68 -0.34 4.57 1.08 -1.42 -1.22 117.51 119.87 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 0.57 0.87 -0.05 0.00 -3.07 0.00 0.00 36.82 35.14 1pun h ILE 123 CO 0.00 0.00 0.01 0.00 -0.69 0.00 0.00 178.15 177.47 1pun h ALA 124 N 1.85 0.31 -0.12 1.87 0.00 0.27 2.09 119.26 125.53 1pun h ALA 124 Ca 0.09 0.09 0.04 0.00 0.00 0.00 0.00 54.91 55.14 1pun h ALA 124 Cb 0.43 0.15 -0.05 0.00 0.00 0.00 0.00 17.79 18.33 1pun h ALA 124 CO -0.00 -0.39 -0.17 0.87 0.00 0.00 0.00 179.25 179.55 1pun h LYS 125 N 0.11 -0.22 0.05 0.00 6.56 -1.34 -0.35 116.57 121.38 1pun h LYS 125 Ca 0.16 0.01 -0.11 0.00 -1.06 0.00 0.00 60.65 59.66 1pun h LYS 125 Cb 0.22 0.05 0.01 0.00 -0.57 0.00 0.00 32.23 31.94 1pun h LYS 125 CO -0.27 -0.14 -0.46 1.25 -2.06 0.00 0.00 179.45 177.77 1pun h LEU 126 N -0.22 0.31 -1.04 2.94 5.85 -1.49 -3.32 115.31 118.33 1pun h LEU 126 Ca 0.09 -0.89 0.21 0.00 0.84 0.00 0.00 57.88 58.14 1pun h LEU 126 Cb 0.36 -0.10 -0.11 0.00 0.37 0.00 0.00 40.66 41.18 1pun h LEU 126 CO -0.25 1.17 0.61 0.50 -0.34 0.00 0.00 178.44 180.13 1pun h LYS 127 N -0.51 0.65 0.00 1.25 3.64 0.35 1.77 116.57 123.72 1pun h LYS 127 Ca -0.07 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.27 1pun h LYS 127 Cb 1.29 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 32.96 1pun h LYS 127 CO 0.09 0.43 0.00 -2.13 -2.27 0.00 0.00 179.45 175.57 1pun n ARG 128 N -4.79 0.02 -0.11 1.90 0.63 -0.15 -4.97 116.66 109.19 1pun n ARG 128 Ca 0.25 0.43 0.00 0.00 -0.92 0.00 0.00 57.85 57.61 1pun n ARG 128 Cb 0.65 -1.55 0.00 0.00 0.45 0.00 0.00 32.46 32.02 1pun n ARG 128 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40