#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kg0 n ALA 11 N 0.00 2.44 -1.77 -1.67 0.00 -1.26 -4.47 120.51 113.78 3kg0 n ALA 11 Ca 0.00 -0.90 -0.38 0.00 0.00 0.00 0.00 53.44 52.17 3kg0 n ALA 11 Cb 0.00 -0.95 -0.02 0.00 0.00 0.00 0.00 19.45 18.48 3kg0 n ALA 11 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3kg0 s ASP 12 N -1.36 6.42 0.31 0.00 1.01 -1.26 -4.76 116.67 117.02 3kg0 s ASP 12 Ca 0.37 2.32 -0.29 0.00 0.71 0.00 0.00 52.55 55.67 3kg0 s ASP 12 Cb 0.21 -2.61 -0.13 0.00 1.01 0.00 0.00 42.92 41.40 3kg0 s ASP 12 CO 0.29 -0.74 1.20 1.21 0.21 0.00 0.00 175.17 177.34 3kg0 n GLU 13 N -0.10 1.81 -5.00 8.23 2.13 -1.18 -4.17 120.64 122.36 3kg0 n GLU 13 Ca 0.05 0.64 -0.32 0.00 0.66 0.00 0.00 57.16 58.19 3kg0 n GLU 13 Cb 0.47 -2.15 -0.14 0.00 0.27 0.00 0.00 31.44 29.89 3kg0 n GLU 13 CO 0.00 0.00 0.00 0.08 -0.41 0.00 0.00 177.13 176.80 3kg0 s VAL 14 N -0.93 2.75 -0.23 6.31 1.01 -0.23 -4.49 120.40 124.59 3kg0 s VAL 14 Ca 0.59 -0.83 -0.00 0.00 0.00 0.00 0.00 61.98 61.73 3kg0 s VAL 14 Cb -0.63 -2.06 0.03 0.00 0.00 0.00 0.00 36.38 33.72 3kg0 s VAL 14 CO 0.60 0.58 -0.11 -0.89 0.00 0.00 0.00 175.10 175.28 3kg0 s THR 15 N -0.52 2.56 -0.20 3.92 2.01 0.93 -0.78 115.64 123.56 3kg0 s THR 15 Ca 0.07 -1.07 -0.19 0.00 0.31 0.00 0.00 61.69 60.81 3kg0 s THR 15 Cb -0.11 -2.27 -0.03 0.00 0.01 0.00 0.00 72.50 70.10 3kg0 s THR 15 CO 0.01 0.27 0.54 0.12 -0.69 0.00 0.00 174.62 174.88 3kg0 s PHE 16 N 1.29 3.37 -0.22 4.92 5.36 0.49 -0.28 117.98 132.91 3kg0 s PHE 16 Ca 0.00 0.81 -0.01 0.00 -0.96 0.00 0.00 56.93 56.77 3kg0 s PHE 16 Cb -0.16 -2.70 0.02 0.00 -0.34 0.00 0.00 43.02 39.83 3kg0 s PHE 16 CO -0.07 -0.12 -0.10 0.08 -1.46 0.00 0.00 175.22 173.55 3kg0 s VAL 17 N 1.71 2.71 -0.18 3.12 1.01 -0.35 -0.50 120.40 127.93 3kg0 s VAL 17 Ca 0.25 -0.88 0.01 0.00 0.00 0.00 0.00 61.98 61.36 3kg0 s VAL 17 Cb -0.16 -2.28 0.04 0.00 0.00 0.00 0.00 36.38 33.99 3kg0 s VAL 17 CO 0.10 0.36 -0.10 0.21 0.00 0.00 0.00 175.10 175.66 3kg0 s ASN 18 N 1.35 3.12 -0.11 3.32 2.47 -0.22 -1.03 114.94 123.84 3kg0 s ASN 18 Ca 0.03 -0.75 -0.15 0.00 0.42 0.00 0.00 52.86 52.41 3kg0 s ASN 18 Cb -0.15 -1.17 -0.05 0.00 -1.45 0.00 0.00 41.25 38.44 3kg0 s ASN 18 CO -0.07 -0.13 0.35 -0.13 -3.72 0.00 0.00 177.10 173.40 3kg0 s ARG 19 N 1.46 4.12 -0.01 0.43 0.52 0.80 -0.77 118.95 125.50 3kg0 s ARG 19 Ca 0.01 0.24 0.06 0.00 -0.52 0.00 0.00 55.73 55.52 3kg0 s ARG 19 Cb -0.15 -3.36 -0.02 0.00 0.52 0.00 0.00 34.95 31.95 3kg0 s ARG 19 CO -0.09 0.38 -0.19 -0.06 0.02 0.00 0.00 175.30 175.36 3kg0 s PHE 20 N -0.02 1.72 -0.21 -0.53 0.40 0.37 -1.18 117.98 118.53 3kg0 s PHE 20 Ca 0.20 -0.33 -0.04 0.00 -0.60 0.00 0.00 56.93 56.16 3kg0 s PHE 20 Cb -0.14 -1.10 -0.02 0.00 0.51 0.00 0.00 43.02 42.27 3kg0 s PHE 20 CO 0.08 -0.02 -0.02 0.99 0.70 0.00 0.00 175.22 176.94 3kg0 s THR 21 N -0.47 3.67 -0.25 0.64 2.01 -0.30 -1.77 115.64 119.17 3kg0 s THR 21 Ca 0.07 -0.40 -0.16 0.00 0.31 0.00 0.00 61.69 61.51 3kg0 s THR 21 Cb -0.07 -2.66 -0.04 0.00 0.01 0.00 0.00 72.50 69.74 3kg0 s THR 21 CO -0.01 0.43 0.42 -0.69 -0.69 0.00 0.00 174.62 174.08 3kg0 s VAL 22 N 1.19 5.15 -0.03 3.82 1.01 0.77 -1.21 120.40 131.10 3kg0 s VAL 22 Ca 0.03 0.70 0.16 0.00 0.00 0.00 0.00 61.98 62.86 3kg0 s VAL 22 Cb -0.14 -3.74 -0.25 0.00 0.00 0.00 0.00 36.38 32.25 3kg0 s VAL 22 CO 0.00 0.17 0.33 1.41 0.00 0.00 0.00 175.10 177.01 3kg0 n HIS 23 N 5.12 0.00 -0.92 5.22 8.25 -0.04 -4.80 115.22 128.04 3kg0 n HIS 23 Ca -0.07 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.39 3kg0 n HIS 23 Cb 0.51 -0.40 0.00 0.00 1.12 0.00 0.00 29.99 31.22 3kg0 n HIS 23 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kg0 n GLY 24 N 1.62 1.29 3.68 -1.41 0.00 -1.05 -5.03 105.19 104.29 3kg0 n GLY 24 Ca -0.05 -1.81 -0.43 0.00 0.00 0.00 0.00 46.02 43.73 3kg0 n GLY 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kg0 s ALA 25 N -3.08 3.56 0.37 4.61 0.00 -1.26 -4.92 121.76 121.04 3kg0 s ALA 25 Ca 0.00 0.51 0.09 0.00 0.00 0.00 0.00 51.96 52.56 3kg0 s ALA 25 Cb 0.00 -3.55 0.83 0.00 0.00 0.00 0.00 23.12 20.40 3kg0 s ALA 25 CO 0.00 -0.91 1.92 -1.35 0.00 0.00 0.00 175.76 175.42 3kg0 h PRO 26 N 7.68 0.65 -0.80 0.00 0.11 -1.92 -1.39 132.00 136.33 3kg0 h PRO 26 Ca -0.30 -0.04 -0.01 0.00 0.11 0.00 0.00 66.00 65.76 3kg0 h PRO 26 Cb 1.13 -0.15 -0.04 0.00 0.11 0.00 0.00 31.00 32.06 3kg0 h PRO 26 CO 0.92 0.43 0.47 0.00 -0.21 0.00 0.00 178.00 179.60 3kg0 h ALA 27 N 1.61 1.32 -0.31 -0.75 0.00 -1.97 -0.06 119.26 119.10 3kg0 h ALA 27 Ca 0.37 -0.10 -0.11 0.00 0.00 0.00 0.00 54.91 55.07 3kg0 h ALA 27 Cb 0.51 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 3kg0 h ALA 27 CO -0.14 0.57 -0.23 1.49 0.00 0.00 0.00 179.25 180.94 3kg0 h GLU 28 N 1.10 0.70 -0.23 0.00 4.81 -1.69 -2.19 114.58 117.09 3kg0 h GLU 28 Ca 0.28 -0.34 0.05 0.00 -0.13 0.00 0.00 59.36 59.22 3kg0 h GLU 28 Cb -0.02 -0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.31 3kg0 h GLU 28 CO -0.05 0.95 -0.06 0.35 -0.73 0.00 0.00 179.01 179.48 3kg0 h PHE 29 N 0.46 -0.12 -0.63 0.92 3.57 -0.96 -1.15 116.94 119.03 3kg0 h PHE 29 Ca 0.06 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.55 3kg0 h PHE 29 Cb 0.79 0.09 -0.03 0.00 2.79 0.00 0.00 35.95 39.59 3kg0 h PHE 29 CO 0.07 -0.10 0.29 0.93 -2.23 0.00 0.00 178.31 177.27 3kg0 h GLU 30 N 0.00 0.90 -0.25 1.11 5.08 -0.96 -1.06 114.58 119.40 3kg0 h GLU 30 Ca 0.11 -0.12 -0.08 0.00 -1.00 0.00 0.00 59.36 58.27 3kg0 h GLU 30 Cb 0.17 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.24 3kg0 h GLU 30 CO -0.24 0.70 -0.17 1.03 -1.00 0.00 0.00 179.01 179.34 3kg0 h SER 31 N 0.89 0.58 -0.73 1.42 0.87 -0.82 -1.44 113.55 114.32 3kg0 h SER 31 Ca 0.22 -0.44 0.07 0.00 -1.23 0.00 0.00 61.79 60.41 3kg0 h SER 31 Cb 0.11 -0.16 -0.06 0.00 -0.44 0.00 0.00 62.40 61.85 3kg0 h SER 31 CO -0.03 0.89 0.40 0.58 -0.53 0.00 0.00 176.83 178.15 3kg0 h VAL 32 N 0.27 0.94 -0.56 2.23 2.07 -1.09 -2.64 116.25 117.47 3kg0 h VAL 32 Ca 0.05 -0.25 -0.06 0.00 0.82 0.00 0.00 66.70 67.26 3kg0 h VAL 32 Cb 0.70 0.16 -0.02 0.00 -1.52 0.00 0.00 31.29 30.60 3kg0 h VAL 32 CO 0.05 0.13 0.11 0.15 0.02 0.00 0.00 177.57 178.02 3kg0 h PHE 33 N 0.72 0.93 -0.76 1.57 3.57 -0.82 -0.22 116.94 121.94 3kg0 h PHE 33 Ca 0.33 -0.10 -0.02 0.00 3.53 0.00 0.00 57.97 61.71 3kg0 h PHE 33 Cb 0.25 -0.27 -0.04 0.00 2.79 0.00 0.00 35.95 38.69 3kg0 h PHE 33 CO -0.08 0.79 0.41 0.00 -2.23 0.00 0.00 178.31 177.20 3kg0 h ALA 34 N 1.26 0.97 -0.20 2.41 0.00 -0.98 0.84 119.26 123.57 3kg0 h ALA 34 Ca 0.18 -0.12 -0.13 0.00 0.00 0.00 0.00 54.91 54.83 3kg0 h ALA 34 Cb 0.35 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 3kg0 h ALA 34 CO 0.00 0.49 -0.44 0.00 0.00 0.00 0.00 179.25 179.31 3kg0 h ARG 35 N 1.05 0.48 -0.08 0.00 3.08 -1.06 -1.83 114.38 116.01 3kg0 h ARG 35 Ca 0.26 -0.25 -0.01 0.00 0.07 0.00 0.00 59.98 60.06 3kg0 h ARG 35 Cb 0.05 0.01 -0.00 0.00 0.08 0.00 0.00 29.97 30.11 3kg0 h ARG 35 CO -0.04 0.82 0.03 1.15 -1.07 0.00 0.00 179.97 180.86 3kg0 h THR 36 N 0.39 1.16 -0.98 2.04 2.02 -0.49 -1.69 112.91 115.36 3kg0 h THR 36 Ca 0.03 -0.47 0.03 0.00 0.77 0.00 0.00 66.41 66.77 3kg0 h THR 36 Cb 0.92 1.32 -0.06 0.00 -1.74 0.00 0.00 68.15 68.60 3kg0 h THR 36 CO 0.08 0.13 0.64 0.00 0.37 0.00 0.00 175.52 176.75 3kg0 h ALA 37 N 0.85 1.36 -0.50 6.16 0.00 -0.80 -1.40 119.26 124.94 3kg0 h ALA 37 Ca 0.03 -0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.82 3kg0 h ALA 37 Cb 0.19 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 3kg0 h ALA 37 CO -0.00 0.55 0.03 0.00 0.00 0.00 0.00 179.25 179.83 3kg0 h ALA 38 N 1.43 1.10 -0.29 0.00 0.00 -1.08 -0.22 119.26 120.19 3kg0 h ALA 38 Ca 0.39 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 55.04 3kg0 h ALA 38 Cb -0.01 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.56 3kg0 h ALA 38 CO -0.12 0.58 0.18 0.35 0.00 0.00 0.00 179.25 180.24 3kg0 h PHE 39 N 0.78 0.38 -0.36 0.00 3.04 -0.61 -2.94 116.94 117.23 3kg0 h PHE 39 Ca 0.15 0.00 -0.07 0.00 3.98 0.00 0.00 57.97 62.03 3kg0 h PHE 39 Cb 0.43 -0.13 -0.02 0.00 2.56 0.00 0.00 35.95 38.79 3kg0 h PHE 39 CO 0.02 0.28 -0.09 0.74 -2.02 0.00 0.00 178.31 177.25 3kg0 h PHE 40 N 0.38 0.64 0.00 0.41 0.04 -0.90 -2.10 116.94 115.41 3kg0 h PHE 40 Ca 0.11 -0.10 0.00 0.00 2.80 0.00 0.00 57.97 60.78 3kg0 h PHE 40 Cb 0.01 -0.17 0.00 0.00 2.20 0.00 0.00 35.95 37.98 3kg0 h PHE 40 CO -0.04 0.67 0.00 0.00 -0.60 0.00 0.00 178.31 178.34 3kg0 h ALA 41 N 1.35 1.00 -0.01 2.45 0.00 -0.87 -0.39 119.26 122.79 3kg0 h ALA 41 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.01 3kg0 h ALA 41 Cb 0.48 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.27 3kg0 h ALA 41 CO 0.03 0.00 -0.05 0.54 0.00 0.00 0.00 179.25 179.77 3kg0 n ARG 42 N -2.74 1.54 -3.57 0.00 1.74 -0.79 -4.92 116.66 107.92 3kg0 n ARG 42 Ca -0.02 -0.92 -0.37 0.00 -0.77 0.00 0.00 57.85 55.77 3kg0 n ARG 42 Cb 0.10 -1.48 -0.06 0.00 -1.02 0.00 0.00 32.46 29.99 3kg0 n ARG 42 CO 0.00 0.00 0.00 -0.65 -1.52 0.00 0.00 177.63 175.46 3kg0 s GLN 43 N -2.10 3.94 0.34 5.56 -1.52 -0.16 -5.04 119.66 120.69 3kg0 s GLN 43 Ca 0.35 0.24 -0.28 0.00 -1.95 0.00 0.00 55.36 53.72 3kg0 s GLN 43 Cb 0.21 -3.28 -0.12 0.00 -0.22 0.00 0.00 33.01 29.59 3kg0 s GLN 43 CO 0.37 0.56 1.30 -2.30 -0.25 0.00 0.00 175.29 174.97 3kg0 n PRO 44 N 2.41 2.14 0.00 2.91 -0.02 -1.26 -2.27 135.00 138.91 3kg0 n PRO 44 Ca -0.14 0.75 0.00 0.00 -2.02 0.00 0.00 63.50 62.09 3kg0 n PRO 44 Cb 0.53 -2.34 0.00 0.00 -0.02 0.00 0.00 33.50 31.67 3kg0 n PRO 44 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kg0 n GLY 45 N 0.83 1.45 3.72 -1.23 0.00 -1.26 -4.82 105.19 103.87 3kg0 n GLY 45 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 3kg0 n GLY 45 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3kg0 s PHE 46 N -2.44 3.04 -0.12 1.61 5.36 -0.96 -0.76 117.98 123.71 3kg0 s PHE 46 Ca 0.00 0.65 -0.10 0.00 -0.96 0.00 0.00 56.93 56.52 3kg0 s PHE 46 Cb 0.00 -3.93 -0.06 0.00 -0.34 0.00 0.00 43.02 38.69 3kg0 s PHE 46 CO 0.00 -3.41 -0.22 0.28 -1.46 0.00 0.00 175.22 170.41 3kg0 n VAL 47 N 3.79 1.18 -3.47 3.12 0.31 0.31 -4.91 118.33 118.66 3kg0 n VAL 47 Ca 0.13 0.01 -0.11 0.00 -0.01 0.00 0.00 64.34 64.36 3kg0 n VAL 47 Cb 0.38 -1.90 -0.03 0.00 -0.91 0.00 0.00 33.84 31.38 3kg0 n VAL 47 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kg0 s ARG 48 N -2.44 1.02 -0.03 5.55 1.70 -1.11 -4.98 118.95 118.66 3kg0 s ARG 48 Ca -0.21 -0.29 0.02 0.00 -0.47 0.00 0.00 55.73 54.77 3kg0 s ARG 48 Cb 0.06 0.47 0.01 0.00 -0.57 0.00 0.00 34.95 34.92 3kg0 s ARG 48 CO 0.28 -0.43 -0.06 -1.58 -1.08 0.00 0.00 175.30 172.43 3kg0 s HIS 49 N -3.08 0.77 -0.05 5.89 5.65 -1.26 -0.43 115.29 122.78 3kg0 s HIS 49 Ca 0.01 -0.20 0.01 0.00 0.25 0.00 0.00 55.06 55.14 3kg0 s HIS 49 Cb -0.01 -0.61 0.02 0.00 -1.18 0.00 0.00 32.58 30.80 3kg0 s HIS 49 CO -0.08 -0.13 -0.06 0.99 -0.65 0.00 0.00 174.74 174.81 3kg0 s THR 50 N 0.52 0.63 -0.30 0.89 2.01 0.04 -5.00 115.64 114.43 3kg0 s THR 50 Ca -0.07 -0.18 -0.09 0.00 0.31 0.00 0.00 61.69 61.66 3kg0 s THR 50 Cb -0.11 -0.64 -0.01 0.00 0.01 0.00 0.00 72.50 71.75 3kg0 s THR 50 CO 0.00 0.25 0.13 -0.22 -0.69 0.00 0.00 174.62 174.09 3kg0 s LEU 51 N 0.89 3.94 0.03 4.42 2.96 -1.26 -0.54 118.68 129.12 3kg0 s LEU 51 Ca -0.11 -0.46 0.01 0.00 -0.22 0.00 0.00 54.13 53.34 3kg0 s LEU 51 Cb -0.15 -1.98 -0.04 0.00 0.50 0.00 0.00 46.19 44.53 3kg0 s LEU 51 CO 0.01 -0.16 0.10 -0.76 -1.32 0.00 0.00 176.35 174.22 3kg0 s LEU 52 N 1.61 3.96 -0.06 -0.68 1.43 0.61 -4.98 118.68 120.56 3kg0 s LEU 52 Ca 0.05 0.13 0.05 0.00 -1.03 0.00 0.00 54.13 53.33 3kg0 s LEU 52 Cb -0.17 -2.45 -0.01 0.00 0.03 0.00 0.00 46.19 43.60 3kg0 s LEU 52 CO 0.05 0.23 -0.23 -0.60 0.23 0.00 0.00 176.35 176.03 3kg0 s ARG 53 N -2.05 2.42 0.20 1.70 3.52 -1.26 -1.37 118.95 122.10 3kg0 s ARG 53 Ca 0.27 -0.83 -0.30 0.00 -0.13 0.00 0.00 55.73 54.74 3kg0 s ARG 53 Cb -0.12 -2.02 -0.09 0.00 -1.56 0.00 0.00 34.95 31.16 3kg0 s ARG 53 CO 0.19 0.32 1.30 -2.00 -0.81 0.00 0.00 175.30 174.29 3kg0 s GLU 54 N -0.04 4.40 0.25 5.12 2.12 0.24 -4.93 118.70 125.87 3kg0 s GLU 54 Ca -0.06 2.04 -0.30 0.00 0.36 0.00 0.00 54.97 57.01 3kg0 s GLU 54 Cb -0.14 -3.20 -0.11 0.00 0.26 0.00 0.00 34.13 30.95 3kg0 s GLU 54 CO 0.04 -0.24 1.54 1.03 -0.54 0.00 0.00 175.26 177.09 3kg0 s ARG 55 N -0.12 4.19 -1.72 4.30 0.52 -1.26 -2.11 118.95 122.74 3kg0 s ARG 55 Ca 0.56 2.44 0.00 0.00 -0.52 0.00 0.00 55.73 58.21 3kg0 s ARG 55 Cb -0.36 -3.08 0.00 0.00 0.52 0.00 0.00 34.95 32.03 3kg0 s ARG 55 CO 0.38 -0.55 0.00 -0.25 0.02 0.00 0.00 175.30 174.90 3kg0 n ASP 56 N 2.56 -5.40 -4.13 0.23 10.43 -1.26 -4.99 116.55 113.99 3kg0 n ASP 56 Ca 0.09 0.12 -0.22 0.00 2.57 0.00 0.00 54.79 57.35 3kg0 n ASP 56 Cb 0.39 -4.57 -0.14 0.00 1.84 0.00 0.00 41.12 38.63 3kg0 n ASP 56 CO 0.00 0.00 0.00 -0.54 -1.07 0.00 0.00 177.20 175.59 3kg0 s LYS 57 N -4.73 1.10 0.13 -1.24 1.02 -0.90 -5.03 119.74 110.09 3kg0 s LYS 57 Ca 0.00 -0.63 0.21 0.00 0.02 0.00 0.00 55.97 55.57 3kg0 s LYS 57 Cb 0.00 -1.09 -0.09 0.00 -0.52 0.00 0.00 37.83 36.13 3kg0 s LYS 57 CO 0.00 0.29 0.89 -0.40 -0.92 0.00 0.00 175.35 175.21 3kg0 n ASP 58 N 2.37 0.71 -0.34 2.83 5.68 -1.26 -4.55 116.55 121.99 3kg0 n ASP 58 Ca -0.16 0.29 0.04 0.00 -0.50 0.00 0.00 54.79 54.45 3kg0 n ASP 58 Cb 0.55 0.62 0.06 0.00 -1.14 0.00 0.00 41.12 41.20 3kg0 n ASP 58 CO 0.00 0.00 0.00 -0.46 -1.33 0.00 0.00 177.20 175.41 3kg0 n ASN 59 N -2.67 2.00 -4.14 -1.12 6.94 -1.26 -4.88 115.26 110.13 3kg0 n ASN 59 Ca -0.04 -1.58 -0.33 0.00 -0.02 0.00 0.00 54.58 52.61 3kg0 n ASN 59 Cb 0.63 -0.06 -0.15 0.00 -2.36 0.00 0.00 39.78 37.84 3kg0 n ASN 59 CO 0.00 0.00 0.00 -0.55 -1.03 0.00 0.00 177.26 175.68 3kg0 s SER 60 N -0.76 4.04 0.13 0.53 0.15 -1.26 -0.17 113.70 116.36 3kg0 s SER 60 Ca 0.11 -0.97 0.06 0.00 0.70 0.00 0.00 55.95 55.85 3kg0 s SER 60 Cb 0.07 -1.58 -0.04 0.00 -1.71 0.00 0.00 66.02 62.76 3kg0 s SER 60 CO 0.10 -0.11 -0.14 -0.31 1.20 0.00 0.00 173.24 173.98 3kg0 s TYR 61 N 1.25 1.43 -0.05 3.44 1.51 -0.73 -0.59 117.35 123.62 3kg0 s TYR 61 Ca -0.01 -0.58 0.00 0.00 -1.01 0.00 0.00 57.07 55.47 3kg0 s TYR 61 Cb -0.17 -0.74 0.03 0.00 -0.11 0.00 0.00 41.96 40.97 3kg0 s TYR 61 CO -0.07 0.17 -0.01 0.08 -1.11 0.00 0.00 175.55 174.60 3kg0 s VAL 62 N -2.36 0.35 -0.18 0.71 1.01 -0.47 -0.48 120.40 118.98 3kg0 s VAL 62 Ca 0.11 0.03 -0.10 0.00 0.00 0.00 0.00 61.98 62.02 3kg0 s VAL 62 Cb -0.04 -0.44 -0.05 0.00 0.00 0.00 0.00 36.38 35.85 3kg0 s VAL 62 CO 0.03 0.20 0.15 0.21 0.00 0.00 0.00 175.10 175.70 3kg0 s ASN 63 N 1.26 6.28 -0.21 3.32 3.04 0.05 -0.29 114.94 128.38 3kg0 s ASN 63 Ca -0.06 0.32 -0.00 0.00 0.04 0.00 0.00 52.86 53.16 3kg0 s ASN 63 Cb -0.13 -2.10 0.02 0.00 -1.54 0.00 0.00 41.25 37.50 3kg0 s ASN 63 CO -0.02 0.21 -0.13 -0.63 -3.04 0.00 0.00 177.10 173.49 3kg0 s ILE 64 N 0.10 2.45 -0.11 -5.21 1.01 0.30 -1.06 121.20 118.68 3kg0 s ILE 64 Ca 0.10 -1.00 0.01 0.00 0.00 0.00 0.00 60.65 59.76 3kg0 s ILE 64 Cb -0.11 -2.16 0.02 0.00 0.01 0.00 0.00 42.46 40.22 3kg0 s ILE 64 CO -0.00 0.36 -0.12 0.00 0.00 0.00 0.00 174.94 175.18 3kg0 s ALA 65 N 1.30 1.54 -0.13 9.38 0.00 0.35 -0.78 121.76 133.42 3kg0 s ALA 65 Ca 0.02 -0.65 -0.05 0.00 0.00 0.00 0.00 51.96 51.28 3kg0 s ALA 65 Cb -0.15 -0.85 -0.04 0.00 0.00 0.00 0.00 23.12 22.09 3kg0 s ALA 65 CO -0.08 -0.20 0.04 0.08 0.00 0.00 0.00 175.76 175.60 3kg0 s VAL 66 N 1.23 4.62 0.05 0.00 1.01 0.43 -0.38 120.40 127.36 3kg0 s VAL 66 Ca -0.03 -0.11 0.04 0.00 0.00 0.00 0.00 61.98 61.88 3kg0 s VAL 66 Cb -0.14 -3.01 -0.02 0.00 0.00 0.00 0.00 36.38 33.21 3kg0 s VAL 66 CO -0.04 0.56 -0.13 0.26 0.00 0.00 0.00 175.10 175.75 3kg0 s TRP 67 N -0.43 1.09 0.48 5.22 0.52 0.04 -0.53 118.94 125.33 3kg0 s TRP 67 Ca 0.09 -0.40 0.15 0.00 0.02 0.00 0.00 56.10 55.96 3kg0 s TRP 67 Cb -0.12 -0.64 1.12 0.00 -1.15 0.00 0.00 33.47 32.68 3kg0 s TRP 67 CO 0.02 0.02 2.07 1.79 0.02 0.00 0.00 176.95 180.87 3kg0 h THR 68 N 4.45 1.07 -2.60 2.01 1.35 -1.24 -0.60 112.91 117.36 3kg0 h THR 68 Ca -0.38 -0.31 0.13 0.00 -0.55 0.00 0.00 66.41 65.29 3kg0 h THR 68 Cb 1.19 1.14 -0.05 0.00 -1.73 0.00 0.00 68.15 68.69 3kg0 h THR 68 CO 0.42 0.09 0.42 1.51 -0.25 0.00 0.00 175.52 177.71 3kg0 s ASP 69 N -7.02 -0.14 0.20 5.36 1.47 -1.26 -3.09 116.67 112.19 3kg0 s ASP 69 Ca -0.05 -0.59 -0.10 0.00 1.18 0.00 0.00 52.55 52.99 3kg0 s ASP 69 Cb 0.16 0.59 0.15 0.00 -0.34 0.00 0.00 42.92 43.48 3kg0 s ASP 69 CO 0.69 -1.12 1.85 -0.74 0.68 0.00 0.00 175.17 176.53 3kg0 h HIS 70 N 2.00 0.96 -0.48 2.11 -0.00 -1.78 -2.60 115.15 115.35 3kg0 h HIS 70 Ca -0.25 0.00 -0.02 0.00 -0.00 0.00 0.00 60.37 60.11 3kg0 h HIS 70 Cb 1.23 -0.32 -0.02 0.00 -0.00 0.00 0.00 27.41 28.31 3kg0 h HIS 70 CO 0.69 0.64 0.21 -0.44 -0.00 0.00 0.00 177.93 179.03 3kg0 h ASP 71 N 1.00 0.64 -0.94 3.26 3.32 -1.95 0.10 116.42 121.84 3kg0 h ASP 71 Ca 0.27 -0.15 0.01 0.00 0.02 0.00 0.00 57.03 57.18 3kg0 h ASP 71 Cb -0.05 -0.17 -0.05 0.00 0.22 0.00 0.00 39.33 39.28 3kg0 h ASP 71 CO -0.05 0.61 0.62 0.00 -1.72 0.00 0.00 179.24 178.70 3kg0 h ALA 72 N 1.06 1.31 0.07 3.45 0.00 -1.85 -0.83 119.26 122.47 3kg0 h ALA 72 Ca 0.16 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 3kg0 h ALA 72 Cb 0.15 -0.38 0.00 0.00 0.00 0.00 0.00 17.79 17.56 3kg0 h ALA 72 CO -0.02 0.63 -0.03 0.35 0.00 0.00 0.00 179.25 180.18 3kg0 h PHE 73 N 1.29 -0.08 -0.89 0.00 3.57 -1.08 -2.24 116.94 117.50 3kg0 h PHE 73 Ca 0.35 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.85 3kg0 h PHE 73 Cb -0.14 0.03 -0.04 0.00 2.79 0.00 0.00 35.95 38.59 3kg0 h PHE 73 CO 0.00 0.06 0.57 0.00 -2.23 0.00 0.00 178.31 176.72 3kg0 h ARG 74 N -0.21 1.19 -0.28 1.11 3.08 -0.50 -2.19 114.38 116.57 3kg0 h ARG 74 Ca -0.01 -0.08 -0.11 0.00 0.07 0.00 0.00 59.98 59.85 3kg0 h ARG 74 Cb 0.18 -0.26 -0.01 0.00 0.08 0.00 0.00 29.97 29.95 3kg0 h ARG 74 CO 0.01 0.80 -0.27 0.00 -1.07 0.00 0.00 179.97 179.45 3kg0 h ARG 75 N 1.22 0.56 -0.38 0.04 3.08 -1.07 -2.38 114.38 115.45 3kg0 h ARG 75 Ca 0.33 -0.23 -0.01 0.00 0.07 0.00 0.00 59.98 60.14 3kg0 h ARG 75 Cb -0.11 -0.03 -0.02 0.00 0.08 0.00 0.00 29.97 29.90 3kg0 h ARG 75 CO -0.07 0.78 0.22 0.00 -1.07 0.00 0.00 179.97 179.83 3kg0 h ALA 76 N 1.22 0.48 0.00 0.04 0.00 -0.81 -2.31 119.26 117.88 3kg0 h ALA 76 Ca 0.07 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 3kg0 h ALA 76 Cb 0.72 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.36 3kg0 h ALA 76 CO 0.06 -0.00 -0.03 -0.07 0.00 0.00 0.00 179.25 179.20 3kg0 h LEU 77 N 0.49 0.00 0.00 0.00 3.38 -1.17 -2.54 115.31 115.47 3kg0 h LEU 77 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 3kg0 h LEU 77 Cb 0.03 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.78 3kg0 h LEU 77 CO -0.02 0.03 -0.39 0.00 0.09 0.00 0.00 178.44 178.14 3kg0 n ALA 78 N -2.12 3.16 -1.77 1.53 0.00 -0.89 -4.88 120.51 115.55 3kg0 n ALA 78 Ca -0.01 -0.27 -0.40 0.00 0.00 0.00 0.00 53.44 52.76 3kg0 n ALA 78 Cb 0.24 -1.21 -0.02 0.00 0.00 0.00 0.00 19.45 18.46 3kg0 n ALA 78 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3kg0 s GLN 79 N -3.02 4.25 0.45 0.00 -1.52 -0.96 -4.92 119.66 113.94 3kg0 s GLN 79 Ca 0.11 2.22 0.16 0.00 -1.95 0.00 0.00 55.36 55.89 3kg0 s GLN 79 Cb 0.17 -2.99 1.09 0.00 -0.22 0.00 0.00 33.01 31.06 3kg0 s GLN 79 CO 0.66 -0.28 1.98 -1.35 -0.25 0.00 0.00 175.29 176.05 3kg0 h PRO 80 N 3.18 0.34 0.00 2.91 0.11 -1.91 -1.79 132.00 134.83 3kg0 h PRO 80 Ca -0.49 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.60 3kg0 h PRO 80 Cb 1.23 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.27 3kg0 h PRO 80 CO 0.65 0.22 0.00 0.78 -0.21 0.00 0.00 178.00 179.44 3kg0 h GLY 81 N 0.35 0.00 2.00 -0.55 0.00 -1.94 -2.48 103.07 100.45 3kg0 h GLY 81 Ca 0.28 0.00 -0.09 0.00 0.00 0.00 0.00 47.33 47.52 3kg0 h GLY 81 CO -0.07 0.00 -0.45 -2.75 0.00 0.00 0.00 176.54 173.27 3kg0 h PHE 82 N 0.00 0.00 -0.37 5.60 3.57 -1.61 -3.38 116.94 120.76 3kg0 h PHE 82 Ca 0.00 0.00 0.02 0.00 3.53 0.00 0.00 57.97 61.52 3kg0 h PHE 82 Cb 0.13 0.00 -0.03 0.00 2.79 0.00 0.00 35.95 38.84 3kg0 h PHE 82 CO 0.00 0.45 0.21 -0.07 -2.23 0.00 0.00 178.31 176.67 3kg0 h LEU 83 N 0.00 0.34 -1.41 0.59 3.38 -1.58 -0.53 115.31 116.08 3kg0 h LEU 83 Ca -0.00 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.94 3kg0 h LEU 83 Cb 1.01 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.68 3kg0 h LEU 83 CO 0.06 0.24 0.01 -0.65 0.09 0.00 0.00 178.44 178.19 3kg0 h PRO 84 N 0.43 0.39 -0.08 1.13 0.11 -1.78 -0.76 132.00 131.43 3kg0 h PRO 84 Ca 0.15 -0.07 -0.04 0.00 0.11 0.00 0.00 66.00 66.14 3kg0 h PRO 84 Cb 0.01 -0.07 -0.00 0.00 0.11 0.00 0.00 31.00 31.06 3kg0 h PRO 84 CO -0.07 0.41 -0.12 0.45 -0.21 0.00 0.00 178.00 178.46 3kg0 h HIS 85 N 0.38 0.28 -0.85 0.65 3.86 -1.58 -2.11 115.15 115.79 3kg0 h HIS 85 Ca 0.09 -0.10 0.03 0.00 -1.16 0.00 0.00 60.37 59.23 3kg0 h HIS 85 Cb 0.24 -0.06 -0.05 0.00 1.06 0.00 0.00 27.41 28.61 3kg0 h HIS 85 CO 0.01 0.71 0.55 0.00 0.86 0.00 0.00 177.93 180.05 3kg0 h ALA 86 N 0.53 1.12 -0.52 2.45 0.00 -0.90 -1.55 119.26 120.39 3kg0 h ALA 86 Ca 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 3kg0 h ALA 86 Cb 0.68 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 3kg0 h ALA 86 CO 0.03 0.40 0.24 1.15 0.00 0.00 0.00 179.25 181.07 3kg0 h THR 87 N 1.07 1.20 -0.45 0.00 2.02 -1.11 -0.43 112.91 115.21 3kg0 h THR 87 Ca 0.34 -0.56 -0.08 0.00 0.77 0.00 0.00 66.41 66.87 3kg0 h THR 87 Cb -0.01 0.62 -0.02 0.00 -1.74 0.00 0.00 68.15 67.00 3kg0 h THR 87 CO -0.11 0.22 -0.04 0.00 0.37 0.00 0.00 175.52 175.97 3kg0 h ALA 88 N 1.08 0.62 -0.64 6.16 0.00 -1.12 -2.64 119.26 122.72 3kg0 h ALA 88 Ca 0.18 -0.29 -0.03 0.00 0.00 0.00 0.00 54.91 54.76 3kg0 h ALA 88 Cb 0.13 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.72 3kg0 h ALA 88 CO -0.02 0.45 0.26 -0.07 0.00 0.00 0.00 179.25 179.87 3kg0 h LEU 89 N 0.67 0.88 -2.00 0.00 3.38 -1.08 -2.63 115.31 114.53 3kg0 h LEU 89 Ca 0.12 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.92 3kg0 h LEU 89 Cb 0.55 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 41.07 3kg0 h LEU 89 CO 0.03 0.80 -0.06 0.03 0.09 0.00 0.00 178.44 179.34 3kg0 h ARG 90 N 0.90 0.00 0.00 1.13 2.47 -0.95 -1.46 114.38 116.46 3kg0 h ARG 90 Ca 0.21 0.00 -0.06 0.00 -1.26 0.00 0.00 59.98 58.87 3kg0 h ARG 90 Cb 0.19 0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 28.50 3kg0 h ARG 90 CO -0.02 0.06 -0.29 0.00 0.56 0.00 0.00 179.97 180.28 3kg0 h ALA 91 N 1.94 0.98 0.00 0.04 0.00 -1.10 -3.36 119.26 117.76 3kg0 h ALA 91 Ca -0.00 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.65 3kg0 h ALA 91 Cb 0.11 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.86 3kg0 h ALA 91 CO 0.01 0.36 -1.40 1.28 0.00 0.00 0.00 179.25 179.50 3kg0 n LEU 92 N -3.41 0.02 -3.95 0.00 4.77 -0.79 -4.82 117.00 108.81 3kg0 n LEU 92 Ca 0.00 -0.02 -0.08 0.00 -0.03 0.00 0.00 56.01 55.88 3kg0 n LEU 92 Cb 0.48 0.00 -0.08 0.00 -2.33 0.00 0.00 43.42 41.49 3kg0 n LEU 92 CO 0.35 0.01 -0.17 -0.94 -1.33 0.00 0.00 177.39 175.30 3kg0 s SER 93 N -3.06 0.23 0.20 -1.43 1.04 -0.62 -0.86 113.70 109.20 3kg0 s SER 93 Ca -0.03 -0.81 0.04 0.00 0.48 0.00 0.00 55.95 55.64 3kg0 s SER 93 Cb 0.06 0.31 -0.03 0.00 0.10 0.00 0.00 66.02 66.46 3kg0 s SER 93 CO 0.40 -0.71 0.27 0.42 0.98 0.00 0.00 173.24 174.60 3kg0 s THR 94 N -3.90 5.02 0.12 2.02 -4.23 -0.35 -4.65 115.64 109.68 3kg0 s THR 94 Ca 0.08 -0.97 -0.23 0.00 -1.18 0.00 0.00 61.69 59.39 3kg0 s THR 94 Cb 0.06 -3.65 0.06 0.00 1.34 0.00 0.00 72.50 70.31 3kg0 s THR 94 CO -0.09 -0.22 0.58 -0.94 -0.54 0.00 0.00 174.62 173.41 3kg0 s SER 95 N -3.57 -0.53 -0.02 3.99 1.04 -1.26 -1.15 113.70 112.20 3kg0 s SER 95 Ca 0.33 0.07 -0.01 0.00 0.48 0.00 0.00 55.95 56.83 3kg0 s SER 95 Cb -0.10 0.57 0.02 0.00 0.10 0.00 0.00 66.02 66.61 3kg0 s SER 95 CO 0.27 -0.88 0.04 -1.61 0.98 0.00 0.00 173.24 172.04 3kg0 s GLU 96 N -3.30 -0.01 0.18 4.02 2.02 -0.32 -4.99 118.70 116.31 3kg0 s GLU 96 Ca -0.01 0.18 0.07 0.00 0.02 0.00 0.00 54.97 55.22 3kg0 s GLU 96 Cb -0.01 -0.18 -0.04 0.00 0.10 0.00 0.00 34.13 34.00 3kg0 s GLU 96 CO -0.09 -0.13 -0.14 -3.38 0.02 0.00 0.00 175.26 171.54 3kg0 s HIS 97 N 0.85 1.57 0.05 1.61 -3.43 -1.26 -0.14 115.29 114.54 3kg0 s HIS 97 Ca -0.07 -0.61 -0.11 0.00 -0.80 0.00 0.00 55.06 53.47 3kg0 s HIS 97 Cb -0.10 -0.76 0.01 0.00 -1.43 0.00 0.00 32.58 30.30 3kg0 s HIS 97 CO -0.03 0.26 0.23 0.20 -2.00 0.00 0.00 174.74 173.41 3kg0 s GLY 98 N -3.12 -0.02 -0.14 -1.38 0.00 -0.20 -5.01 107.32 97.46 3kg0 s GLY 98 Ca 0.19 -0.23 -0.03 0.00 0.00 0.00 0.00 44.72 44.65 3kg0 s GLY 98 CO 0.05 -0.43 -0.06 1.08 0.00 0.00 0.00 173.10 173.74 3kg0 s LEU 99 N -2.21 3.13 0.20 0.66 1.43 -1.26 -1.21 118.68 119.42 3kg0 s LEU 99 Ca -0.03 -0.16 0.04 0.00 -1.03 0.00 0.00 54.13 52.95 3kg0 s LEU 99 Cb -0.00 -1.74 -0.05 0.00 0.03 0.00 0.00 46.19 44.43 3kg0 s LEU 99 CO -0.05 0.19 -0.04 -0.36 0.23 0.00 0.00 176.35 176.32 3kg0 s PHE 100 N 0.24 1.48 -0.05 0.29 0.40 0.61 -4.98 117.98 115.98 3kg0 s PHE 100 Ca -0.04 -0.85 0.05 0.00 -0.60 0.00 0.00 56.93 55.48 3kg0 s PHE 100 Cb -0.14 -0.82 -0.01 0.00 0.51 0.00 0.00 43.02 42.56 3kg0 s PHE 100 CO 0.03 0.02 -0.20 0.99 0.70 0.00 0.00 175.22 176.76 3kg0 s THR 101 N -3.37 1.69 0.15 0.64 2.01 -1.26 -0.05 115.64 115.45 3kg0 s THR 101 Ca 0.25 -0.86 -0.31 0.00 0.31 0.00 0.00 61.69 61.07 3kg0 s THR 101 Cb 0.04 -1.43 -0.08 0.00 0.01 0.00 0.00 72.50 71.03 3kg0 s THR 101 CO 0.06 0.48 1.38 0.00 -0.69 0.00 0.00 174.62 175.85 3kg0 s ALA 102 N -0.07 3.59 -0.13 7.40 0.00 -1.26 -4.94 121.76 126.35 3kg0 s ALA 102 Ca -0.03 1.14 0.03 0.00 0.00 0.00 0.00 51.96 53.10 3kg0 s ALA 102 Cb -0.12 -3.53 -0.10 0.00 0.00 0.00 0.00 23.12 19.37 3kg0 s ALA 102 CO 0.03 -0.61 -0.08 0.54 0.00 0.00 0.00 175.76 175.64 3kg0 n ARG 103 N 3.46 0.83 -3.91 0.00 5.12 -1.26 -5.03 116.66 115.87 3kg0 n ARG 103 Ca 0.10 0.06 -0.11 0.00 -1.93 0.00 0.00 57.85 55.97 3kg0 n ARG 103 Cb 0.42 -1.27 -0.12 0.00 -1.16 0.00 0.00 32.46 30.33 3kg0 n ARG 103 CO 0.00 0.00 0.00 -0.65 -1.93 0.00 0.00 177.63 175.05 3kg0 s GLN 104 N -2.27 0.25 -0.08 5.56 -0.21 -1.26 -5.16 119.66 116.49 3kg0 s GLN 104 Ca -0.15 -0.29 -0.13 0.00 0.02 0.00 0.00 55.36 54.81 3kg0 s GLN 104 Cb 0.04 0.10 0.03 0.00 1.00 0.00 0.00 33.01 34.18 3kg0 s GLN 104 CO 0.34 -0.05 0.33 0.95 -2.12 0.00 0.00 175.29 174.75 3kg0 s THR 105 N -0.85 0.02 0.00 -0.19 -4.23 -1.26 -5.25 115.64 103.89 3kg0 s THR 105 Ca -0.09 -0.20 0.00 0.00 -1.18 0.00 0.00 61.69 60.22 3kg0 s THR 105 Cb -0.06 -0.54 0.00 0.00 1.34 0.00 0.00 72.50 73.24 3kg0 s THR 105 CO -0.00 -0.11 0.19 0.18 -0.54 0.00 0.00 174.62 174.34