#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 3.54 -0.02 3.17 2.20 -0.40 -5.05 119.74 123.18 1pun s LYS 2 Ca 0.00 -0.59 -0.00 0.00 -0.36 0.00 0.00 55.97 55.02 1pun s LYS 2 Cb 0.00 -3.60 0.02 0.00 -1.51 0.00 0.00 37.83 32.74 1pun s LYS 2 CO 0.00 -0.34 0.03 -1.59 -0.36 0.00 0.00 175.35 173.09 1pun s LYS 3 N 1.66 -0.01 -0.12 4.03 -2.85 -1.26 0.14 119.74 121.34 1pun s LYS 3 Ca 0.06 0.13 -0.06 0.00 -1.00 0.00 0.00 55.97 55.09 1pun s LYS 3 Cb -0.17 -0.13 0.05 0.00 -2.06 0.00 0.00 37.83 35.53 1pun s LYS 3 CO 0.08 -0.09 0.28 -0.48 0.10 0.00 0.00 175.35 175.23 1pun s LEU 4 N 0.61 0.19 0.18 2.77 0.05 0.28 -4.94 118.68 117.83 1pun s LEU 4 Ca -0.05 0.60 0.04 0.00 0.05 0.00 0.00 54.13 54.78 1pun s LEU 4 Cb -0.07 0.84 -0.03 0.00 -2.05 0.00 0.00 46.19 44.87 1pun s LEU 4 CO -0.02 -0.18 0.25 -1.10 -0.55 0.00 0.00 176.35 174.75 1pun s GLN 5 N 1.50 3.25 -0.09 1.48 -0.21 -1.26 -2.26 119.66 122.07 1pun s GLN 5 Ca -0.07 -0.75 -0.08 0.00 0.02 0.00 0.00 55.36 54.48 1pun s GLN 5 Cb -0.10 -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 0.35 -3.77 121.20 118.00 1pun s ILE 6 Ca 0.33 0.00 0.01 0.00 -1.10 0.00 0.00 60.65 59.90 1pun s ILE 6 Cb -0.10 -0.32 0.02 0.00 -1.06 0.00 0.00 42.46 40.99 1pun s ILE 6 CO 0.27 0.00 -0.13 0.00 -0.10 0.00 0.00 174.94 174.98 1pun s ALA 7 N 0.14 1.52 0.10 9.38 0.00 -1.23 -0.50 121.76 131.17 1pun s ALA 7 Ca -0.00 -0.63 0.09 0.00 0.00 0.00 0.00 51.96 51.41 1pun s ALA 7 Cb -0.02 -0.82 -0.04 0.00 0.00 0.00 0.00 23.12 22.25 1pun s ALA 7 CO 0.00 -0.15 -0.22 0.54 0.00 0.00 0.00 175.76 175.93 1pun s VAL 8 N 1.15 1.80 -0.05 0.00 0.11 0.40 -3.66 120.40 120.15 1pun s VAL 8 Ca -0.04 -1.57 -0.04 0.00 -2.93 0.00 0.00 61.98 57.40 1pun s VAL 8 Cb -0.14 -1.63 0.01 0.00 -1.53 0.00 0.00 36.38 33.09 1pun s VAL 8 CO -0.03 -0.03 0.12 -0.83 -3.33 0.00 0.00 175.10 171.00 1pun s GLY 9 N -1.91 -0.08 -0.28 6.54 0.00 -0.78 0.16 107.32 110.96 1pun s GLY 9 Ca 0.08 0.36 -0.15 0.00 0.00 0.00 0.00 44.72 45.01 1pun s GLY 9 CO 0.04 0.35 0.36 -0.42 0.00 0.00 0.00 173.10 173.43 1pun s ILE 10 N 0.16 5.18 -0.44 0.90 1.09 -1.19 -3.66 121.20 123.24 1pun s ILE 10 Ca -0.01 0.44 -0.24 0.00 -1.10 0.00 0.00 60.65 59.73 1pun s ILE 10 Cb -0.02 -3.71 0.02 0.00 -1.06 0.00 0.00 42.46 37.70 1pun s ILE 10 CO -0.00 0.12 0.87 -0.63 -0.10 0.00 0.00 174.94 175.19 1pun s ILE 11 N 2.04 4.57 0.49 2.92 1.09 -1.26 -2.73 121.20 128.32 1pun s ILE 11 Ca 0.14 0.71 -0.13 0.00 -1.10 0.00 0.00 60.65 60.27 1pun s ILE 11 Cb -0.16 -4.36 -0.07 0.00 -1.06 0.00 0.00 42.46 36.81 1pun s ILE 11 CO 0.10 -0.72 0.91 -0.13 -0.10 0.00 0.00 174.94 175.00 1pun s ARG 12 N 3.51 3.82 0.12 2.79 1.81 -1.25 -1.61 118.95 128.14 1pun s ARG 12 Ca 0.34 0.73 0.01 0.00 -1.72 0.00 0.00 55.73 55.09 1pun s ARG 12 Cb -0.11 -2.23 -0.01 0.00 -0.45 0.00 0.00 34.95 32.16 1pun s ARG 12 CO 0.23 -0.23 0.05 0.27 -0.68 0.00 0.00 175.30 174.95 1pun n ASN 13 N -1.68 0.80 -0.07 0.23 6.94 -1.00 -2.98 115.26 117.50 1pun n ASN 13 Ca 0.05 -1.66 -0.10 0.00 -0.02 0.00 0.00 54.58 52.84 1pun n ASN 13 Cb 0.54 0.35 -0.05 0.00 -2.36 0.00 0.00 39.78 38.26 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 -0.37 0.00 -3.83 4.81 -1.87 0.15 114.58 113.48 1pun h GLU 14 Ca -0.09 0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.16 1pun h GLU 14 Cb 0.37 0.08 0.00 0.00 0.63 0.00 0.00 28.75 29.83 1pun h GLU 14 CO 0.14 -0.24 0.00 -1.71 -0.73 0.00 0.00 179.01 176.47 1pun n ASN 15 N -5.42 0.00 0.00 1.04 2.85 -1.26 -4.79 115.26 107.67 1pun n ASN 15 Ca -0.02 0.33 0.00 0.00 -0.11 0.00 0.00 54.58 54.78 1pun n ASN 15 Cb 0.35 -0.37 0.00 0.00 1.24 0.00 0.00 39.78 41.01 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 -1.37 -2.20 -4.86 1.20 2.85 0.04 -5.02 115.26 105.90 1pun n ASN 16 Ca 0.01 0.00 -0.37 0.00 -0.11 0.00 0.00 54.58 54.12 1pun n ASN 16 Cb 0.03 -0.38 -0.06 0.00 1.24 0.00 0.00 39.78 40.61 1pun n ASN 16 CO 0.00 0.00 0.00 -1.83 -2.11 0.00 0.00 177.26 173.32 1pun s GLU 17 N -0.01 3.39 -0.32 1.20 -1.05 -1.26 -4.64 118.70 116.01 1pun s GLU 17 Ca 0.00 -0.17 -0.10 0.00 -0.15 0.00 0.00 54.97 54.55 1pun s GLU 17 Cb 0.00 -3.14 -0.01 0.00 -0.44 0.00 0.00 34.13 30.54 1pun s GLU 17 CO 0.00 0.77 0.17 -1.50 0.95 0.00 0.00 175.26 175.65 1pun s ILE 18 N -1.03 4.72 -0.34 1.83 -1.16 0.40 -2.36 121.20 123.26 1pun s ILE 18 Ca 0.15 -0.42 -0.28 0.00 -0.51 0.00 0.00 60.65 59.59 1pun s ILE 18 Cb -0.12 -3.43 -0.04 0.00 0.61 0.00 0.00 42.46 39.48 1pun s ILE 18 CO 0.04 0.03 2.06 0.12 -2.81 0.00 0.00 174.94 174.38 1pun s PHE 19 N 1.63 1.43 0.00 3.50 5.36 -0.63 -3.20 117.98 126.07 1pun s PHE 19 Ca 0.05 0.77 0.06 0.00 -0.96 0.00 0.00 56.93 56.84 1pun s PHE 19 Cb -0.17 -3.96 -0.03 0.00 -0.34 0.00 0.00 43.02 38.52 1pun s PHE 19 CO 0.07 -3.24 -0.18 0.42 -1.46 0.00 0.00 175.22 170.84 1pun s ILE 20 N 8.53 2.81 -0.31 3.12 1.01 -1.23 -4.24 121.20 130.88 1pun s ILE 20 Ca 0.89 -1.02 -0.29 0.00 0.00 0.00 0.00 60.65 60.23 1pun s ILE 20 Cb -0.24 -2.14 -0.01 0.00 0.01 0.00 0.00 42.46 40.08 1pun s ILE 20 CO 0.32 0.45 1.62 0.42 0.00 0.00 0.00 174.94 177.74 1pun s THR 21 N -0.83 3.68 0.05 2.92 -4.23 0.16 -3.93 115.64 113.46 1pun s THR 21 Ca 0.13 0.72 0.05 0.00 -1.18 0.00 0.00 61.69 61.42 1pun s THR 21 Cb -0.10 -3.83 -0.02 0.00 1.34 0.00 0.00 72.50 69.88 1pun s THR 21 CO 0.03 -0.46 -0.15 0.00 -0.54 0.00 0.00 174.62 173.49 1pun s ARG 22 N 5.09 0.98 0.00 3.99 1.70 -1.25 0.12 118.95 129.58 1pun s ARG 22 Ca 0.72 -0.86 0.00 0.00 -0.47 0.00 0.00 55.73 55.12 1pun s ARG 22 Cb -0.21 -1.02 0.00 0.00 -0.57 0.00 0.00 34.95 33.15 1pun s ARG 22 CO 0.32 0.25 0.00 2.89 -1.08 0.00 0.00 175.30 177.67 1pun n ARG 23 N 1.69 0.00 0.00 3.89 1.85 -1.23 -4.41 116.66 118.45 1pun n ARG 23 Ca -0.19 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.66 1pun n ARG 23 Cb 0.54 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 31.95 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 6.14 0.00 -1.67 2.89 0.00 -1.26 -4.90 120.51 121.70 1pun n ALA 24 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.36 1pun n ALA 24 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.43 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 -0.17 -3.63 0.00 0.00 -1.26 -4.99 120.51 110.45 1pun n ALA 25 Ca 0.00 0.10 -0.08 0.00 0.00 0.00 0.00 53.44 53.46 1pun n ALA 25 Cb 0.00 -1.11 -0.07 0.00 0.00 0.00 0.00 19.45 18.27 1pun n ALA 25 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1pun s ASP 26 N -2.79 -0.34 0.00 0.00 1.11 -1.26 -5.18 116.67 108.22 1pun s ASP 26 Ca 0.00 0.62 0.00 0.00 0.18 0.00 0.00 52.55 53.35 1pun s ASP 26 Cb 0.00 0.62 0.00 0.00 1.07 0.00 0.00 42.92 44.61 1pun s ASP 26 CO 0.00 -0.14 0.00 0.00 1.18 0.00 0.00 175.17 176.21 1pun n ALA 27 N 1.86 0.00 0.00 5.23 0.00 -1.26 -4.31 120.51 122.03 1pun n ALA 27 Ca -0.11 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.33 1pun n ALA 27 Cb 0.56 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.01 1pun n ALA 27 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 1pun n HIS 28 N -0.72 0.00 -1.14 0.00 -0.00 -1.26 -4.41 115.22 107.69 1pun n HIS 28 Ca 0.00 0.00 -0.28 0.00 -0.00 0.00 0.00 57.72 57.44 1pun n HIS 28 Cb 0.00 0.00 0.09 0.00 -0.00 0.00 0.00 29.99 30.08 1pun n HIS 28 CO 0.00 0.00 0.00 -1.33 -0.00 0.00 0.00 176.34 175.01 1pun n MET 29 N 0.00 2.35 0.00 1.57 2.81 -1.26 -4.56 117.12 118.03 1pun n MET 29 Ca 0.00 -2.74 0.04 0.00 -1.81 0.00 0.00 57.70 53.20 1pun n MET 29 Cb 0.00 -2.07 0.20 0.00 -0.71 0.00 0.00 33.22 30.64 1pun n MET 29 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1pun n ALA 30 N -0.63 1.47 0.27 3.04 0.00 -1.26 -2.55 120.51 120.84 1pun n ALA 30 Ca 0.53 -0.03 -0.00 0.00 0.00 0.00 0.00 53.44 53.93 1pun n ALA 30 Cb 0.82 -1.15 0.13 0.00 0.00 0.00 0.00 19.45 19.25 1pun n ALA 30 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1pun n ASN 31 N -1.44 2.89 -0.88 0.00 3.02 -1.20 -3.89 115.26 113.76 1pun n ASN 31 Ca 0.03 -2.41 0.02 0.00 -0.03 0.00 0.00 54.58 52.19 1pun n ASN 31 Cb 0.10 -0.58 0.21 0.00 -0.61 0.00 0.00 39.78 38.89 1pun n ASN 31 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 1pun n LYS 32 N 0.15 2.00 -0.87 3.52 3.00 -0.14 -2.75 118.16 123.07 1pun n LYS 32 Ca 0.13 -3.03 -0.28 0.00 -0.00 0.00 0.00 58.31 55.13 1pun n LYS 32 Cb 0.68 -1.76 -0.03 0.00 0.00 0.00 0.00 35.03 33.93 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 -1.01 4.94 -4.88 3.14 0.00 0.34 -3.82 117.00 115.71 1pun n LEU 33 Ca 0.26 -2.98 -0.21 0.00 0.00 0.00 0.00 56.01 53.09 1pun n LEU 33 Cb 0.91 -1.13 -0.03 0.00 0.00 0.00 0.00 43.42 43.16 1pun n LEU 33 CO 0.13 0.48 -0.01 -0.70 0.00 0.00 0.00 177.39 177.29 1pun s GLU 34 N 3.70 2.56 0.31 1.96 2.56 0.33 -4.37 118.70 125.75 1pun s GLU 34 Ca 0.44 -1.50 0.11 0.00 0.00 0.00 0.00 54.97 54.02 1pun s GLU 34 Cb 0.11 -2.40 -0.06 0.00 2.00 0.00 0.00 34.13 33.79 1pun s GLU 34 CO -0.00 -0.16 -0.14 -0.59 -0.56 0.00 0.00 175.26 173.81 1pun s PHE 35 N -2.45 2.37 1.09 5.30 -0.12 -1.26 0.39 117.98 123.30 1pun s PHE 35 Ca 0.47 -0.41 -0.19 0.00 -0.05 0.00 0.00 56.93 56.76 1pun s PHE 35 Cb -0.04 -1.20 0.06 0.00 -0.63 0.00 0.00 43.02 41.22 1pun s PHE 35 CO 0.28 0.64 -0.14 -0.35 -0.05 0.00 0.00 175.22 175.60 1pun n PRO 36 N -0.72 -1.28 0.00 1.99 -0.04 -1.24 -4.71 135.00 129.00 1pun n PRO 36 Ca -0.05 -0.35 0.00 0.00 -0.04 0.00 0.00 63.50 63.06 1pun n PRO 36 Cb 0.62 -1.63 0.00 0.00 -0.04 0.00 0.00 33.50 32.45 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 2.16 0.83 2.78 0.55 0.00 -1.25 -1.87 105.19 108.39 1pun n GLY 37 Ca 0.01 -0.82 -0.26 0.00 0.00 0.00 0.00 46.02 44.95 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 -1.71 0.66 0.00 -0.02 0.00 -1.24 -3.55 107.32 101.47 1pun s GLY 38 Ca 0.00 -0.51 0.00 0.00 0.00 0.00 0.00 44.72 44.21 1pun s GLY 38 CO 0.00 1.23 0.00 1.17 0.00 0.00 0.00 173.10 175.50 1pun n LYS 39 N 5.06 0.00 0.07 2.90 4.81 -1.26 -5.01 118.16 124.73 1pun n LYS 39 Ca -0.09 0.00 -0.09 0.00 -0.87 0.00 0.00 58.31 57.26 1pun n LYS 39 Cb 0.48 0.00 0.02 0.00 0.02 0.00 0.00 35.03 35.55 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 1.43 0.00 3.15 3.07 -1.82 -3.37 117.51 119.96 1pun h ILE 40 Ca 0.00 -2.33 0.00 0.00 1.55 0.00 0.00 64.86 64.08 1pun h ILE 40 Cb 0.00 2.27 0.00 0.00 -0.27 0.00 0.00 36.82 38.82 1pun h ILE 40 CO 0.00 0.69 0.00 -1.84 -1.05 0.00 0.00 178.15 175.95 1pun n GLU 41 N -3.76 0.00 0.00 0.16 0.28 -1.25 -4.45 120.64 111.62 1pun n GLU 41 Ca -0.04 0.36 0.00 0.00 -0.16 0.00 0.00 57.16 57.32 1pun n GLU 41 Cb 0.75 -0.85 0.00 0.00 1.43 0.00 0.00 31.44 32.77 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 -0.73 0.00 -0.46 3.44 2.81 -1.26 -2.63 117.12 118.29 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 0.38 0.00 3.03 0.00 -1.26 -5.11 105.19 102.23 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 1.48 -3.85 1.61 4.71 -1.08 -5.07 120.64 118.43 1pun n GLU 44 Ca -0.06 0.00 -0.22 0.00 -0.01 0.00 0.00 57.16 56.87 1pun n GLU 44 Cb 0.36 0.00 -0.02 0.00 -1.01 0.00 0.00 31.44 30.77 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 0.63 5.24 0.57 2.62 2.01 -1.26 -4.76 115.64 120.68 1pun s THR 45 Ca 0.00 -0.84 0.40 0.00 0.31 0.00 0.00 61.69 61.55 1pun s THR 45 Cb 0.00 -3.84 0.59 0.00 0.01 0.00 0.00 72.50 69.25 1pun s THR 45 CO 0.00 -0.34 1.60 1.55 -0.69 0.00 0.00 174.62 176.74 1pun h PRO 46 N 1.22 0.00 0.00 4.92 0.13 -1.98 0.52 132.00 136.81 1pun h PRO 46 Ca -0.51 0.00 -0.40 0.00 -0.87 0.00 0.00 66.00 64.22 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 -2.32 0.39 -0.23 0.00 0.00 178.00 176.46 1pun n GLU 47 N -3.82 0.50 0.00 0.86 1.02 -1.26 -4.48 120.64 113.46 1pun n GLU 47 Ca 0.32 0.22 0.08 0.00 -0.02 0.00 0.00 57.16 57.75 1pun n GLU 47 Cb 1.60 -1.34 0.41 0.00 -0.02 0.00 0.00 31.44 32.09 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 -4.03 0.29 0.02 3.49 6.02 -0.80 -2.02 117.38 120.35 1pun n GLN 48 Ca -0.46 0.11 -0.20 0.00 -0.01 0.00 0.00 57.00 56.44 1pun n GLN 48 Cb 0.83 -1.50 -0.14 0.00 1.02 0.00 0.00 30.24 30.45 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 2.79 -0.01 0.11 -1.58 0.00 -0.21 -3.33 119.26 117.04 1pun h ALA 49 Ca 0.00 -0.78 -0.27 0.00 0.00 0.00 0.00 54.91 53.86 1pun h ALA 49 Cb 0.11 0.20 0.01 0.00 0.00 0.00 0.00 17.79 18.11 1pun h ALA 49 CO 0.00 0.45 -1.20 -0.24 0.00 0.00 0.00 179.25 178.26 1pun h VAL 50 N -0.45 1.47 -0.97 0.00 3.04 -1.73 -3.27 116.25 114.35 1pun h VAL 50 Ca -0.17 -2.93 0.23 0.00 -1.01 0.00 0.00 66.70 62.81 1pun h VAL 50 Cb 1.59 2.86 -0.08 0.00 -2.01 0.00 0.00 31.29 33.65 1pun h VAL 50 CO 0.10 0.86 0.63 0.58 -1.01 0.00 0.00 177.57 178.73 1pun h VAL 51 N 0.11 0.63 0.00 1.51 2.07 -1.56 1.83 116.25 120.84 1pun h VAL 51 Ca -0.13 -0.15 -0.19 0.00 0.82 0.00 0.00 66.70 67.05 1pun h VAL 51 Cb 1.91 0.15 -0.03 0.00 -1.52 0.00 0.00 31.29 31.81 1pun h VAL 51 CO 0.20 0.08 -0.91 0.03 0.02 0.00 0.00 177.57 176.99 1pun h ARG 52 N 0.43 0.01 0.12 1.57 -0.00 -1.67 -3.21 114.38 111.64 1pun h ARG 52 Ca 0.52 -0.02 -0.27 0.00 -0.50 0.00 0.00 59.98 59.71 1pun h ARG 52 Cb 1.27 0.01 0.01 0.00 0.00 0.00 0.00 29.97 31.26 1pun h ARG 52 CO -0.23 0.92 -1.21 1.49 0.00 0.00 0.00 179.97 180.93 1pun h GLU 53 N 0.01 0.37 -0.64 0.04 4.57 -0.51 -3.11 114.58 115.30 1pun h GLU 53 Ca -0.01 -0.55 0.13 0.00 -1.18 0.00 0.00 59.36 57.75 1pun h GLU 53 Cb 1.61 0.20 -0.12 0.00 -0.16 0.00 0.00 28.75 30.28 1pun h GLU 53 CO 0.12 1.24 -0.08 1.25 -1.18 0.00 0.00 179.01 180.36 1pun h LEU 54 N 0.13 -0.44 -1.05 1.64 5.85 0.26 2.11 115.31 123.80 1pun h LEU 54 Ca -0.14 0.18 -0.09 0.00 0.84 0.00 0.00 57.88 58.67 1pun h LEU 54 Cb 1.91 0.34 -0.01 0.00 0.37 0.00 0.00 40.66 43.27 1pun h LEU 54 CO 0.21 -0.17 -0.41 1.56 -0.34 0.00 0.00 178.44 179.29 1pun h GLN 55 N 0.05 0.00 0.00 1.25 7.50 -1.64 0.01 115.11 122.28 1pun h GLN 55 Ca 0.32 0.00 -0.09 0.00 0.50 0.00 0.00 58.65 59.38 1pun h GLN 55 Cb 0.52 0.00 -0.01 0.00 0.05 0.00 0.00 27.48 28.03 1pun h GLN 55 CO -0.61 0.41 -0.42 1.49 -1.50 0.00 0.00 178.83 178.20 1pun h GLU 56 N 0.00 0.00 -0.23 1.46 4.81 0.10 0.82 114.58 121.54 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 0.84 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.22 1pun h GLU 56 CO 0.05 0.42 0.00 0.39 -0.73 0.00 0.00 179.01 179.14 1pun n GLU 57 N -3.30 1.93 0.00 1.92 -0.58 0.63 0.11 120.64 121.34 1pun n GLU 57 Ca 0.01 -1.78 0.00 0.00 -0.42 0.00 0.00 57.16 54.97 1pun n GLU 57 Cb 0.64 -1.31 0.00 0.00 -0.57 0.00 0.00 31.44 30.20 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 0.79 0.00 0.00 2.62 0.31 -0.04 -4.11 118.33 117.90 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 -0.39 0.00 0.00 -0.91 0.00 0.00 33.84 32.95 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 2.00 0.60 2.16 2.92 0.00 0.28 0.55 105.19 113.70 1pun n GLY 59 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.85 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 -3.69 -0.61 -5.35 -1.26 -4.87 119.36 103.58 1pun n ILE 60 Ca 0.00 -0.50 -0.37 0.00 -0.27 0.00 0.00 62.75 61.61 1pun n ILE 60 Cb 0.00 -1.59 -0.09 0.00 -1.74 0.00 0.00 39.64 36.22 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 -2.55 3.88 0.13 7.28 -4.23 -1.26 -4.94 115.64 113.96 1pun s THR 61 Ca 0.43 -3.05 0.06 0.00 -1.18 0.00 0.00 61.69 57.95 1pun s THR 61 Cb -0.02 -3.50 -0.04 0.00 1.34 0.00 0.00 72.50 70.28 1pun s THR 61 CO 0.30 -0.91 -0.02 -2.16 -0.54 0.00 0.00 174.62 171.29 1pun s PRO 62 N -0.22 2.38 -1.22 3.99 0.04 -1.26 -2.93 135.00 135.79 1pun s PRO 62 Ca 0.18 -1.01 -0.21 0.00 0.04 0.00 0.00 61.00 60.01 1pun s PRO 62 Cb -0.18 -2.40 -0.01 0.00 0.04 0.00 0.00 34.50 31.95 1pun s PRO 62 CO -0.04 0.49 1.82 -0.65 0.04 0.00 0.00 177.00 178.66 1pun s GLN 63 N -2.59 3.23 -0.06 4.56 -0.21 0.19 -4.85 119.66 119.93 1pun s GLN 63 Ca 0.26 -1.50 0.03 0.00 0.02 0.00 0.00 55.36 54.16 1pun s GLN 63 Cb -0.10 -5.38 0.00 0.00 1.00 0.00 0.00 33.01 28.53 1pun s GLN 63 CO 0.17 -3.09 -0.15 -1.58 -2.12 0.00 0.00 175.29 168.52 1pun s HIS 64 N 7.60 1.65 -1.29 0.91 2.46 -1.23 0.14 115.29 125.54 1pun s HIS 64 Ca 0.61 -0.55 0.00 0.00 0.47 0.00 0.00 55.06 55.59 1pun s HIS 64 Cb 0.01 -1.15 0.00 0.00 -0.13 0.00 0.00 32.58 31.31 1pun s HIS 64 CO 0.09 -0.23 0.00 0.34 -2.47 0.00 0.00 174.74 172.47 1pun n PHE 65 N 3.47 0.00 -0.76 3.88 7.35 -1.26 -4.94 117.46 125.20 1pun n PHE 65 Ca -0.20 0.00 0.09 0.00 -0.76 0.00 0.00 57.45 56.58 1pun n PHE 65 Cb 0.53 0.00 -0.05 0.00 0.35 0.00 0.00 39.48 40.31 1pun n PHE 65 CO 0.00 0.00 0.00 0.43 -0.76 0.00 0.00 176.76 176.43 1pun n SER 66 N 0.77 -4.27 -4.01 -2.13 7.64 -1.26 -3.09 113.62 107.28 1pun n SER 66 Ca 0.00 0.71 -0.29 0.00 1.01 0.00 0.00 58.87 60.30 1pun n SER 66 Cb 0.00 -2.58 -0.17 0.00 -1.01 0.00 0.00 64.21 60.46 1pun n SER 66 CO 0.00 0.00 0.00 -1.48 -3.01 0.00 0.00 175.04 170.55 1pun s LEU 67 N -5.86 1.60 0.13 -3.43 0.05 -1.26 0.15 118.68 110.05 1pun s LEU 67 Ca 0.00 -0.44 -0.04 0.00 0.05 0.00 0.00 54.13 53.70 1pun s LEU 67 Cb 0.00 -1.09 -0.10 0.00 -2.05 0.00 0.00 46.19 42.94 1pun s LEU 67 CO 0.00 -0.05 1.30 0.15 -0.55 0.00 0.00 176.35 177.20 1pun h PHE 68 N 7.91 0.61 -1.85 3.48 3.04 -1.33 -3.42 116.94 125.39 1pun h PHE 68 Ca -0.35 -0.34 0.23 0.00 3.98 0.00 0.00 57.97 61.49 1pun h PHE 68 Cb 1.14 -0.07 -0.13 0.00 2.56 0.00 0.00 35.95 39.45 1pun h PHE 68 CO 0.47 1.16 0.67 -2.00 -2.02 0.00 0.00 178.31 176.59 1pun s GLU 69 N -3.25 0.66 -0.07 1.11 2.12 -1.17 -5.02 118.70 113.08 1pun s GLU 69 Ca -0.06 -0.32 -0.04 0.00 0.36 0.00 0.00 54.97 54.92 1pun s GLU 69 Cb 0.09 0.25 0.03 0.00 0.26 0.00 0.00 34.13 34.77 1pun s GLU 69 CO 0.87 -0.30 0.16 -1.59 -0.54 0.00 0.00 175.26 173.86 1pun s LYS 70 N -2.78 0.12 -0.34 4.30 0.00 -1.26 0.13 119.74 119.91 1pun s LYS 70 Ca 0.11 0.35 -0.14 0.00 0.00 0.00 0.00 55.97 56.29 1pun s LYS 70 Cb 0.01 -0.11 -0.02 0.00 0.00 0.00 0.00 37.83 37.71 1pun s LYS 70 CO -0.04 -0.13 0.29 -1.17 0.00 0.00 0.00 175.35 174.30 1pun s LEU 71 N 0.92 4.50 -0.32 2.77 2.96 0.68 -4.93 118.68 125.26 1pun s LEU 71 Ca -0.07 -0.36 -0.01 0.00 -0.22 0.00 0.00 54.13 53.48 1pun s LEU 71 Cb -0.09 -2.21 0.07 0.00 0.50 0.00 0.00 46.19 44.45 1pun s LEU 71 CO -0.05 -0.28 0.02 -0.70 -1.32 0.00 0.00 176.35 174.03 1pun s GLU 72 N 1.83 2.25 -0.08 1.98 2.12 -1.26 -0.29 118.70 125.25 1pun s GLU 72 Ca 0.08 -1.42 -0.03 0.00 0.36 0.00 0.00 54.97 53.96 1pun s GLU 72 Cb -0.17 -3.21 0.05 0.00 0.26 0.00 0.00 34.13 31.06 1pun s GLU 72 CO 0.11 -0.71 0.16 -0.47 -0.54 0.00 0.00 175.26 173.80 1pun s TYR 73 N 1.18 -0.18 -0.27 5.30 6.14 -1.08 -5.08 117.35 123.36 1pun s TYR 73 Ca -0.02 0.60 0.03 0.00 0.64 0.00 0.00 57.07 58.32 1pun s TYR 73 Cb -0.20 -0.24 0.07 0.00 0.42 0.00 0.00 41.96 42.01 1pun s TYR 73 CO -0.03 -0.26 -0.06 -1.83 0.64 0.00 0.00 175.55 174.01 1pun s GLU 74 N 2.17 1.92 0.78 4.97 -1.05 -1.26 -1.96 118.70 124.26 1pun s GLU 74 Ca 0.02 -1.36 -0.11 0.00 -0.15 0.00 0.00 54.97 53.36 1pun s GLU 74 Cb -0.12 -2.86 0.06 0.00 -0.44 0.00 0.00 34.13 30.77 1pun s GLU 74 CO -0.06 -0.66 1.09 -0.06 0.95 0.00 0.00 175.26 176.52 1pun s PHE 75 N 1.14 2.86 -0.45 4.83 0.08 -0.70 -4.77 117.98 120.97 1pun s PHE 75 Ca -0.04 1.22 -0.04 0.00 0.12 0.00 0.00 56.93 58.19 1pun s PHE 75 Cb -0.19 -3.07 -0.15 0.00 -0.57 0.00 0.00 43.02 39.03 1pun s PHE 75 CO -0.06 -1.69 1.51 -0.35 -0.10 0.00 0.00 175.22 174.53 1pun n PRO 76 N -3.39 0.00 0.00 0.24 -0.04 -1.26 0.25 135.00 130.80 1pun n PRO 76 Ca 0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.53 1pun n PRO 76 Cb 0.56 -0.99 0.00 0.00 -0.04 0.00 0.00 33.50 33.03 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 4.89 0.00 -4.81 3.54 9.92 -1.26 -5.05 116.55 123.78 1pun n ASP 77 Ca 0.31 0.00 -0.33 0.00 -0.53 0.00 0.00 54.79 54.24 1pun n ASP 77 Cb 0.33 0.00 -0.03 0.00 -0.64 0.00 0.00 41.12 40.78 1pun n ASP 77 CO 0.00 0.00 0.00 -0.60 0.13 0.00 0.00 177.20 176.73 1pun s ARG 78 N -0.39 3.79 -0.22 -1.24 3.52 0.70 -1.28 118.95 123.83 1pun s ARG 78 Ca 0.00 1.18 -0.03 0.00 -0.13 0.00 0.00 55.73 56.74 1pun s ARG 78 Cb 0.00 -2.10 0.11 0.00 -1.56 0.00 0.00 34.95 31.39 1pun s ARG 78 CO 0.00 -0.42 0.26 -1.58 -0.81 0.00 0.00 175.30 172.75 1pun s HIS 79 N -2.30 -0.39 -0.05 5.12 2.46 0.38 -1.71 115.29 118.80 1pun s HIS 79 Ca 0.63 0.27 0.05 0.00 0.47 0.00 0.00 55.06 56.49 1pun s HIS 79 Cb -0.13 -0.31 -0.01 0.00 -0.13 0.00 0.00 32.58 32.00 1pun s HIS 79 CO 0.26 -0.67 -0.21 -1.50 -2.47 0.00 0.00 174.74 170.15 1pun s ILE 80 N 2.37 1.75 -0.10 0.89 2.07 -0.83 0.10 121.20 127.45 1pun s ILE 80 Ca 0.08 -0.90 -0.02 0.00 -1.41 0.00 0.00 60.65 58.41 1pun s ILE 80 Cb -0.15 -1.48 0.03 0.00 0.13 0.00 0.00 42.46 40.98 1pun s ILE 80 CO -0.16 0.49 0.00 0.42 -1.91 0.00 0.00 174.94 173.79 1pun s THR 81 N -0.09 0.47 -0.25 4.00 -4.23 -0.96 -2.63 115.64 111.94 1pun s THR 81 Ca -0.03 -0.05 -0.01 0.00 -1.18 0.00 0.00 61.69 60.42 1pun s THR 81 Cb -0.12 -0.68 0.03 0.00 1.34 0.00 0.00 72.50 73.07 1pun s THR 81 CO 0.03 0.18 -0.06 -0.76 -0.54 0.00 0.00 174.62 173.47 1pun s LEU 82 N 1.93 3.28 -0.24 4.79 1.43 0.61 0.13 118.68 130.60 1pun s LEU 82 Ca 0.04 -0.98 -0.09 0.00 -1.03 0.00 0.00 54.13 52.07 1pun s LEU 82 Cb -0.13 -1.65 -0.04 0.00 0.03 0.00 0.00 46.19 44.40 1pun s LEU 82 CO -0.06 -0.15 0.11 0.26 0.23 0.00 0.00 176.35 176.74 1pun s TRP 83 N 1.29 3.17 -0.26 0.29 0.52 0.34 0.25 118.94 124.54 1pun s TRP 83 Ca -0.01 -0.12 -0.11 0.00 0.02 0.00 0.00 56.10 55.88 1pun s TRP 83 Cb -0.17 -2.24 -0.05 0.00 -1.15 0.00 0.00 33.47 29.86 1pun s TRP 83 CO -0.04 -0.16 0.18 -0.06 0.02 0.00 0.00 176.95 176.89 1pun s PHE 84 N 1.33 3.26 -0.27 -1.98 0.40 0.35 0.15 117.98 121.23 1pun s PHE 84 Ca 0.06 0.18 -0.10 0.00 -0.60 0.00 0.00 56.93 56.46 1pun s PHE 84 Cb -0.15 -2.34 -0.05 0.00 0.51 0.00 0.00 43.02 41.00 1pun s PHE 84 CO 0.05 -0.06 0.16 -1.58 0.70 0.00 0.00 175.22 174.49 1pun s TRP 85 N 1.45 3.21 -0.80 0.36 0.52 0.12 -0.99 118.94 122.81 1pun s TRP 85 Ca 0.07 0.05 -0.24 0.00 0.02 0.00 0.00 56.10 56.00 1pun s TRP 85 Cb -0.15 -2.34 0.05 0.00 -1.15 0.00 0.00 33.47 29.89 1pun s TRP 85 CO 0.08 -0.15 1.22 -1.17 0.02 0.00 0.00 176.95 176.95 1pun s LEU 86 N 1.61 3.71 0.42 2.99 2.96 0.39 -3.15 118.68 127.62 1pun s LEU 86 Ca 0.07 -0.95 -0.24 0.00 -0.22 0.00 0.00 54.13 52.80 1pun s LEU 86 Cb -0.15 -2.51 -0.08 0.00 0.50 0.00 0.00 46.19 43.94 1pun s LEU 86 CO 0.09 -1.60 1.11 -0.69 -1.32 0.00 0.00 176.35 173.94 1pun s VAL 87 N 4.88 3.40 -0.09 1.68 1.01 -1.10 -4.10 120.40 126.07 1pun s VAL 87 Ca 0.34 1.08 0.06 0.00 0.00 0.00 0.00 61.98 63.45 1pun s VAL 87 Cb -0.08 -3.56 -0.09 0.00 0.00 0.00 0.00 36.38 32.65 1pun s VAL 87 CO 0.06 0.01 -0.00 -0.62 0.00 0.00 0.00 175.10 174.55 1pun n GLU 88 N -0.21 1.99 -3.64 2.72 1.02 -0.85 -3.78 120.64 117.89 1pun n GLU 88 Ca 0.06 0.01 -0.08 0.00 -0.02 0.00 0.00 57.16 57.13 1pun n GLU 88 Cb 0.49 -1.22 -0.02 0.00 -0.02 0.00 0.00 31.44 30.67 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 -2.21 1.32 -0.12 3.49 3.52 0.38 -3.99 118.95 121.34 1pun s ARG 89 Ca -0.07 -0.63 -0.07 0.00 -0.13 0.00 0.00 55.73 54.82 1pun s ARG 89 Cb 0.03 0.51 0.05 0.00 -1.56 0.00 0.00 34.95 33.98 1pun s ARG 89 CO 0.32 -0.59 0.30 1.67 -0.81 0.00 0.00 175.30 176.18 1pun s TRP 90 N -3.57 -0.40 0.40 5.12 -2.14 -1.19 0.53 118.94 117.69 1pun s TRP 90 Ca 0.07 0.92 -0.20 0.00 2.66 0.00 0.00 56.10 59.55 1pun s TRP 90 Cb -0.03 0.12 -0.10 0.00 -3.10 0.00 0.00 33.47 30.36 1pun s TRP 90 CO -0.03 -0.25 0.90 -2.00 -2.66 0.00 0.00 176.95 172.92 1pun s GLU 91 N 1.09 4.21 7.17 3.25 2.12 -1.15 -4.80 118.70 130.58 1pun s GLU 91 Ca -0.08 1.04 0.00 0.00 0.36 0.00 0.00 54.97 56.30 1pun s GLU 91 Cb -0.08 -2.29 0.00 0.00 0.26 0.00 0.00 34.13 32.02 1pun s GLU 91 CO -0.08 0.04 0.00 0.41 -0.54 0.00 0.00 175.26 175.09 1pun n GLY 92 N -0.48 3.44 2.99 -1.50 0.00 -1.26 -4.53 105.19 103.85 1pun n GLY 92 Ca 0.06 0.24 -0.17 0.00 0.00 0.00 0.00 46.02 46.15 1pun n GLY 92 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1pun s GLU 93 N 0.00 0.53 0.09 1.61 2.02 -1.26 -5.14 118.70 116.55 1pun s GLU 93 Ca 0.00 -0.27 -0.30 0.00 0.02 0.00 0.00 54.97 54.42 1pun s GLU 93 Cb 0.00 -0.50 -0.06 0.00 0.10 0.00 0.00 34.13 33.68 1pun s GLU 93 CO 0.00 0.13 1.09 -2.14 0.02 0.00 0.00 175.26 174.36 1pun s PRO 94 N -0.25 4.54 0.17 0.39 0.02 -1.26 -4.58 135.00 134.03 1pun s PRO 94 Ca 0.02 1.63 0.00 0.00 0.02 0.00 0.00 61.00 62.67 1pun s PRO 94 Cb -0.03 -3.36 0.00 0.00 0.02 0.00 0.00 34.50 31.13 1pun s PRO 94 CO -0.00 -0.05 0.00 -2.67 -0.33 0.00 0.00 177.00 173.95 1pun n TRP 95 N 3.32 -1.61 0.00 6.54 4.27 0.57 -5.03 117.44 125.49 1pun n TRP 95 Ca 0.06 0.30 0.00 0.00 -3.89 0.00 0.00 57.50 53.97 1pun n TRP 95 Cb 0.48 0.67 0.00 0.00 -1.36 0.00 0.00 31.31 31.09 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 1.34 0.58 0.00 -1.67 0.00 0.19 -3.94 105.19 101.69 1pun n GLY 96 Ca 0.00 0.61 0.00 0.00 0.00 0.00 0.00 46.02 46.63 1pun n GLY 96 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1pun n LYS 97 N 0.00 0.00 -0.00 1.61 5.02 0.31 -4.69 118.16 120.41 1pun n LYS 97 Ca 0.00 0.00 -0.04 0.00 -2.02 0.00 0.00 58.31 56.25 1pun n LYS 97 Cb 0.00 0.00 -0.11 0.00 -0.02 0.00 0.00 35.03 34.90 1pun n LYS 97 CO 0.00 0.00 0.00 -0.85 -0.52 0.00 0.00 177.40 176.03 1pun n GLU 98 N 0.00 0.63 0.00 1.97 -0.00 -1.25 -4.68 120.64 117.31 1pun n GLU 98 Ca 0.00 0.24 0.00 0.00 -0.00 0.00 0.00 57.16 57.40 1pun n GLU 98 Cb 0.00 -1.78 0.00 0.00 -0.00 0.00 0.00 31.44 29.66 1pun n GLU 98 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1pun n GLY 99 N 1.49 0.52 3.70 -1.84 0.00 -1.26 -4.90 105.19 102.89 1pun n GLY 99 Ca -0.14 -0.56 -0.42 0.00 0.00 0.00 0.00 46.02 44.90 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 4.39 0.42 1.61 1.11 -1.26 -4.98 119.66 120.95 1pun s GLN 100 Ca 0.00 1.66 -0.22 0.00 0.01 0.00 0.00 55.36 56.81 1pun s GLN 100 Cb 0.00 -3.49 -0.14 0.00 -1.01 0.00 0.00 33.01 28.37 1pun s GLN 100 CO 0.00 -0.36 0.35 -2.30 0.01 0.00 0.00 175.29 173.00 1pun n PRO 101 N 4.75 0.32 -4.43 2.91 -0.02 -1.26 -4.43 135.00 132.85 1pun n PRO 101 Ca 0.10 0.12 -0.23 0.00 -2.02 0.00 0.00 63.50 61.47 1pun n PRO 101 Cb 0.47 -1.30 -0.08 0.00 -0.02 0.00 0.00 33.50 32.56 1pun n PRO 101 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1pun s GLY 102 N -0.98 2.43 0.12 -1.23 0.00 -1.26 -4.19 107.32 102.20 1pun s GLY 102 Ca 0.62 -1.53 0.04 0.00 0.00 0.00 0.00 44.72 43.85 1pun s GLY 102 CO 0.60 -1.70 -0.11 1.85 0.00 0.00 0.00 173.10 173.74 1pun s GLU 103 N -3.68 0.97 -0.37 2.90 2.12 -1.25 -4.93 118.70 114.45 1pun s GLU 103 Ca 0.30 -1.30 -0.27 0.00 0.36 0.00 0.00 54.97 54.06 1pun s GLU 103 Cb 0.03 -0.63 -0.04 0.00 0.26 0.00 0.00 34.13 33.75 1pun s GLU 103 CO 0.18 0.09 2.09 -1.58 -0.54 0.00 0.00 175.26 175.51 1pun s TRP 104 N -2.77 1.40 0.13 5.30 0.51 -1.26 -3.50 118.94 118.75 1pun s TRP 104 Ca 0.11 0.84 0.11 0.00 -2.12 0.00 0.00 56.10 55.04 1pun s TRP 104 Cb -0.01 -3.93 -0.04 0.00 -0.81 0.00 0.00 33.47 28.69 1pun s TRP 104 CO 0.01 -3.15 -0.26 0.00 -0.51 0.00 0.00 176.95 173.04 1pun s MET 105 N 6.70 1.37 0.16 4.98 0.23 -1.19 -4.85 119.30 126.69 1pun s MET 105 Ca 0.89 -1.34 -0.31 0.00 -1.03 0.00 0.00 55.69 53.90 1pun s MET 105 Cb -0.23 -1.80 -0.10 0.00 -1.53 0.00 0.00 34.83 31.17 1pun s MET 105 CO 0.31 0.42 1.54 0.45 -2.03 0.00 0.00 175.02 175.71 1pun s SER 106 N -2.11 6.62 0.36 -1.18 0.15 -1.26 0.15 113.70 116.43 1pun s SER 106 Ca 0.14 2.59 0.24 0.00 0.70 0.00 0.00 55.95 59.61 1pun s SER 106 Cb -0.10 -2.59 0.50 0.00 -1.71 0.00 0.00 66.02 62.12 1pun s SER 106 CO 0.06 -0.80 1.67 0.25 1.20 0.00 0.00 173.24 175.62 1pun h LEU 107 N 6.69 0.00 0.00 3.45 5.85 -1.85 -3.27 115.31 126.18 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 0.90 0.00 0.00 0.52 -0.34 0.00 0.00 178.44 179.52 1pun n VAL 108 N -2.82 1.67 -2.56 1.05 0.31 -1.26 -2.27 118.33 112.45 1pun n VAL 108 Ca 0.04 0.42 -0.20 0.00 -0.01 0.00 0.00 64.34 64.59 1pun n VAL 108 Cb 0.50 -1.41 0.01 0.00 -0.91 0.00 0.00 33.84 32.03 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 -1.38 4.35 3.69 2.92 0.00 -1.23 -5.07 105.19 108.47 1pun n GLY 109 Ca 0.00 -2.22 -0.42 0.00 0.00 0.00 0.00 46.02 43.38 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 -3.38 4.39 -0.22 0.99 2.96 -0.96 -4.99 118.68 117.48 1pun s LEU 110 Ca 0.40 2.69 0.01 0.00 -0.22 0.00 0.00 54.13 57.02 1pun s LEU 110 Cb 0.42 -3.57 0.05 0.00 0.50 0.00 0.00 46.19 43.59 1pun s LEU 110 CO -0.10 -0.98 -0.10 0.20 -1.32 0.00 0.00 176.35 174.05 1pun s ASN 111 N 2.63 3.72 0.32 3.68 0.01 -1.26 -4.76 114.94 119.27 1pun s ASN 111 Ca 0.79 -1.05 0.15 0.00 -0.71 0.00 0.00 52.86 52.04 1pun s ASN 111 Cb -0.44 -1.32 0.49 0.00 0.41 0.00 0.00 41.25 40.38 1pun s ASN 111 CO 0.35 -0.16 1.65 0.00 -1.51 0.00 0.00 177.10 177.44 1pun h ALA 112 N 7.92 0.95 -0.21 0.60 0.00 -1.92 -2.93 119.26 123.67 1pun h ALA 112 Ca -0.25 -0.46 0.04 0.00 0.00 0.00 0.00 54.91 54.24 1pun h ALA 112 Cb 1.08 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.78 1pun h ALA 112 CO 0.47 0.63 0.14 0.38 0.00 0.00 0.00 179.25 180.88 1pun h ASP 113 N 0.00 0.10 0.01 0.00 2.03 -1.97 -0.24 116.42 116.36 1pun h ASP 113 Ca -0.01 -0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.29 1pun h ASP 113 Cb 1.03 -0.02 0.00 0.00 -0.83 0.00 0.00 39.33 39.51 1pun h ASP 113 CO 0.07 0.07 -0.23 0.47 -1.03 0.00 0.00 179.24 178.59 1pun n ASP 114 N -4.50 2.15 -4.60 4.15 9.92 -1.12 -4.62 116.55 117.94 1pun n ASP 114 Ca 0.01 -1.59 -0.24 0.00 -0.53 0.00 0.00 54.79 52.45 1pun n ASP 114 Cb 0.20 0.21 -0.08 0.00 -0.64 0.00 0.00 41.12 40.81 1pun n ASP 114 CO 0.00 0.00 0.00 0.72 0.13 0.00 0.00 177.20 178.05 1pun s PHE 115 N -2.26 2.56 0.27 1.24 -0.71 -0.10 0.13 117.98 119.10 1pun s PHE 115 Ca 0.25 -0.30 -0.31 0.00 -1.04 0.00 0.00 56.93 55.53 1pun s PHE 115 Cb 0.19 -1.22 -0.13 0.00 -1.21 0.00 0.00 43.02 40.65 1pun s PHE 115 CO 0.44 0.61 1.49 -0.35 -1.34 0.00 0.00 175.22 176.07 1pun n PRO 116 N -0.85 2.33 0.16 1.99 -0.04 -1.11 -4.79 135.00 132.69 1pun n PRO 116 Ca -0.05 0.83 0.13 0.00 -0.04 0.00 0.00 63.50 64.36 1pun n PRO 116 Cb 0.60 -2.54 0.54 0.00 -0.04 0.00 0.00 33.50 32.06 1pun n PRO 116 CO 0.00 0.00 0.00 -1.00 -0.04 0.00 0.00 175.50 174.46 1pun h PRO 117 N 4.43 0.00 0.00 0.54 0.13 -1.88 -2.86 132.00 132.37 1pun h PRO 117 Ca -0.46 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.67 1pun h PRO 117 Cb 1.25 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.38 1pun h PRO 117 CO 0.77 0.00 -0.00 0.00 -0.23 0.00 0.00 178.00 178.54 1pun h ALA 118 N 2.20 1.01 -0.10 -0.56 0.00 -1.99 -1.52 119.26 118.29 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 0.36 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.15 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 -3.10 2.15 -0.14 0.00 3.02 -1.08 -4.71 115.26 111.40 1pun n ASN 119 Ca -0.02 -1.86 0.02 0.00 -0.03 0.00 0.00 54.58 52.69 1pun n ASN 119 Cb 0.14 -0.07 0.31 0.00 -0.61 0.00 0.00 39.78 39.55 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 0.70 0.83 -0.86 3.52 4.81 -1.32 -3.12 114.58 119.13 1pun h GLU 120 Ca 0.00 -0.05 0.22 0.00 -0.13 0.00 0.00 59.36 59.40 1pun h GLU 120 Cb 0.51 -0.18 -0.15 0.00 0.63 0.00 0.00 28.75 29.56 1pun h GLU 120 CO 0.00 0.55 0.13 -1.35 -0.73 0.00 0.00 179.01 177.61 1pun h PRO 121 N 0.85 0.13 0.02 0.92 0.11 -1.84 2.05 132.00 134.24 1pun h PRO 121 Ca 0.23 -0.01 -0.00 0.00 0.11 0.00 0.00 66.00 66.33 1pun h PRO 121 Cb -0.09 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 30.99 1pun h PRO 121 CO -0.05 0.09 -0.01 0.28 -0.21 0.00 0.00 178.00 178.10 1pun h VAL 122 N 0.14 1.05 0.00 3.15 2.07 -1.93 -3.32 116.25 117.40 1pun h VAL 122 Ca 0.52 -1.71 -0.02 0.00 0.82 0.00 0.00 66.70 66.31 1pun h VAL 122 Cb 1.02 1.95 -0.00 0.00 -1.52 0.00 0.00 31.29 32.74 1pun h VAL 122 CO -0.71 0.35 -0.07 0.40 0.02 0.00 0.00 177.57 177.55 1pun h ILE 123 N -0.98 0.74 -0.41 4.57 1.08 -1.47 -2.40 117.51 118.65 1pun h ILE 123 Ca -0.00 -0.29 0.07 0.00 -0.39 0.00 0.00 64.86 64.25 1pun h ILE 123 Cb 0.59 1.17 -0.06 0.00 -3.07 0.00 0.00 36.82 35.45 1pun h ILE 123 CO 0.00 0.07 0.03 0.00 -0.69 0.00 0.00 178.15 177.57 1pun h ALA 124 N 1.93 0.40 -0.01 1.87 0.00 0.32 2.03 119.26 125.80 1pun h ALA 124 Ca -0.00 0.11 0.03 0.00 0.00 0.00 0.00 54.91 55.04 1pun h ALA 124 Cb 0.17 0.17 -0.04 0.00 0.00 0.00 0.00 17.79 18.08 1pun h ALA 124 CO 0.01 -0.37 -0.21 -0.22 0.00 0.00 0.00 179.25 178.46 1pun h LYS 125 N 0.14 -0.32 0.05 0.00 3.64 -1.54 -1.46 116.57 117.08 1pun h LYS 125 Ca 0.20 0.02 -0.09 0.00 -1.27 0.00 0.00 60.65 59.51 1pun h LYS 125 Cb 0.27 0.07 0.01 0.00 -0.41 0.00 0.00 32.23 32.18 1pun h LYS 125 CO -0.31 -0.21 -0.38 -0.07 -2.27 0.00 0.00 179.45 176.21 1pun h LEU 126 N -0.33 0.24 -1.28 5.20 -0.00 -1.55 -3.33 115.31 114.26 1pun h LEU 126 Ca 0.06 -0.92 0.24 0.00 -0.00 0.00 0.00 57.88 57.26 1pun h LEU 126 Cb 0.42 -0.08 -0.10 0.00 -0.00 0.00 0.00 40.66 40.90 1pun h LEU 126 CO -0.20 1.14 0.64 0.50 -0.00 0.00 0.00 178.44 180.52 1pun h LYS 127 N -0.62 0.47 0.00 1.13 3.64 0.33 2.15 116.57 123.67 1pun h LYS 127 Ca -0.06 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.29 1pun h LYS 127 Cb 1.24 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 32.96 1pun h LYS 127 CO 0.07 0.31 0.00 -2.13 -2.27 0.00 0.00 179.45 175.43 1pun n ARG 128 N -4.66 0.03 -0.05 1.90 0.63 -0.55 -4.97 116.66 108.98 1pun n ARG 128 Ca 0.24 0.44 0.00 0.00 -0.92 0.00 0.00 57.85 57.61 1pun n ARG 128 Cb 0.78 -1.57 0.00 0.00 0.45 0.00 0.00 32.46 32.12 1pun n ARG 128 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40