#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kg0 s ASP 12 N 0.00 6.43 0.41 0.00 3.68 -1.26 -4.93 116.67 121.00 3kg0 s ASP 12 Ca 0.00 0.55 -0.26 0.00 2.13 0.00 0.00 52.55 54.97 3kg0 s ASP 12 Cb 0.00 -2.07 -0.10 0.00 -1.45 0.00 0.00 42.92 39.30 3kg0 s ASP 12 CO 0.00 -0.08 1.25 -0.62 0.13 0.00 0.00 175.17 175.85 3kg0 n GLU 13 N -0.64 1.90 -4.47 4.34 1.02 -1.18 -4.16 120.64 117.45 3kg0 n GLU 13 Ca -0.03 0.68 -0.30 0.00 -0.02 0.00 0.00 57.16 57.49 3kg0 n GLU 13 Cb 0.53 -2.35 -0.12 0.00 -0.02 0.00 0.00 31.44 29.48 3kg0 n GLU 13 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 3kg0 s VAL 14 N -1.19 2.64 -0.17 2.62 -7.23 -0.65 -4.54 120.40 111.88 3kg0 s VAL 14 Ca 0.61 -1.47 0.01 0.00 -1.81 0.00 0.00 61.98 59.32 3kg0 s VAL 14 Cb -0.52 -2.16 0.02 0.00 0.56 0.00 0.00 36.38 34.28 3kg0 s VAL 14 CO 0.58 0.18 -0.20 -0.89 -0.31 0.00 0.00 175.10 174.47 3kg0 s THR 15 N -1.04 2.01 -0.15 5.32 2.01 0.11 -1.04 115.64 122.85 3kg0 s THR 15 Ca 0.16 -0.92 -0.16 0.00 0.31 0.00 0.00 61.69 61.09 3kg0 s THR 15 Cb -0.10 -1.81 -0.04 0.00 0.01 0.00 0.00 72.50 70.56 3kg0 s THR 15 CO 0.07 0.53 0.37 0.12 -0.69 0.00 0.00 174.62 175.02 3kg0 s PHE 16 N 1.20 3.47 -0.15 4.92 5.36 0.11 -0.34 117.98 132.54 3kg0 s PHE 16 Ca 0.02 0.70 0.01 0.00 -0.96 0.00 0.00 56.93 56.70 3kg0 s PHE 16 Cb -0.14 -2.44 0.02 0.00 -0.34 0.00 0.00 43.02 40.12 3kg0 s PHE 16 CO -0.10 0.18 -0.18 0.08 -1.46 0.00 0.00 175.22 173.74 3kg0 s VAL 17 N 0.63 1.83 -0.15 3.12 1.01 -0.49 -0.75 120.40 125.60 3kg0 s VAL 17 Ca 0.20 -0.81 0.00 0.00 0.00 0.00 0.00 61.98 61.37 3kg0 s VAL 17 Cb -0.14 -1.66 0.03 0.00 0.00 0.00 0.00 36.38 34.61 3kg0 s VAL 17 CO 0.07 0.50 -0.11 0.21 0.00 0.00 0.00 175.10 175.77 3kg0 s ASN 18 N 1.21 2.75 -0.21 3.32 3.84 0.06 -1.23 114.94 124.67 3kg0 s ASN 18 Ca 0.01 -0.56 -0.13 0.00 0.21 0.00 0.00 52.86 52.39 3kg0 s ASN 18 Cb -0.14 -1.08 -0.05 0.00 -0.55 0.00 0.00 41.25 39.43 3kg0 s ASN 18 CO -0.08 -0.11 0.26 -0.60 -2.79 0.00 0.00 177.10 173.79 3kg0 s ARG 19 N 1.54 4.14 -0.08 0.43 3.00 0.36 -0.43 118.95 127.91 3kg0 s ARG 19 Ca 0.03 -0.04 0.04 0.00 -1.00 0.00 0.00 55.73 54.76 3kg0 s ARG 19 Cb -0.14 -3.51 -0.01 0.00 0.00 0.00 0.00 34.95 31.29 3kg0 s ARG 19 CO -0.09 0.07 -0.20 -0.06 0.00 0.00 0.00 175.30 175.01 3kg0 s PHE 20 N 1.02 2.59 -0.30 5.12 0.40 0.67 -1.04 117.98 126.45 3kg0 s PHE 20 Ca 0.13 -0.64 -0.08 0.00 -0.60 0.00 0.00 56.93 55.74 3kg0 s PHE 20 Cb -0.14 -1.68 0.00 0.00 0.51 0.00 0.00 43.02 41.72 3kg0 s PHE 20 CO 0.05 -0.16 0.11 0.99 0.70 0.00 0.00 175.22 176.91 3kg0 s THR 21 N -0.09 4.24 -0.17 0.64 2.01 0.23 -1.57 115.64 120.93 3kg0 s THR 21 Ca -0.04 -0.56 -0.17 0.00 0.31 0.00 0.00 61.69 61.23 3kg0 s THR 21 Cb -0.14 -3.17 -0.04 0.00 0.01 0.00 0.00 72.50 69.16 3kg0 s THR 21 CO 0.04 0.08 0.43 -0.69 -0.69 0.00 0.00 174.62 173.80 3kg0 s VAL 22 N 1.55 5.19 -0.16 3.82 1.01 0.74 -0.58 120.40 131.96 3kg0 s VAL 22 Ca 0.04 0.80 0.17 0.00 0.00 0.00 0.00 61.98 62.98 3kg0 s VAL 22 Cb -0.17 -3.76 -0.25 0.00 0.00 0.00 0.00 36.38 32.20 3kg0 s VAL 22 CO 0.04 0.27 0.20 1.41 0.00 0.00 0.00 175.10 177.03 3kg0 n HIS 23 N 4.20 0.23 -0.89 5.22 8.25 0.04 -4.77 115.22 127.50 3kg0 n HIS 23 Ca -0.08 0.08 0.00 0.00 -0.26 0.00 0.00 57.72 57.47 3kg0 n HIS 23 Cb 0.51 -1.04 0.00 0.00 1.12 0.00 0.00 29.99 30.58 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 1.71 1.84 3.70 -1.41 0.00 -1.24 -5.05 105.19 104.73 3kg0 n GLY 24 Ca -0.29 -1.86 -0.42 0.00 0.00 0.00 0.00 46.02 43.44 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 -3.07 3.53 0.37 4.61 0.00 -1.26 -4.92 121.76 121.02 3kg0 s ALA 25 Ca 0.00 0.90 0.08 0.00 0.00 0.00 0.00 51.96 52.94 3kg0 s ALA 25 Cb 0.00 -3.54 0.82 0.00 0.00 0.00 0.00 23.12 20.40 3kg0 s ALA 25 CO 0.00 -0.71 1.94 -1.35 0.00 0.00 0.00 175.76 175.63 3kg0 h PRO 26 N 7.31 0.65 -0.78 0.00 0.11 -1.95 -1.84 132.00 135.50 3kg0 h PRO 26 Ca -0.39 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.68 3kg0 h PRO 26 Cb 1.19 -0.15 -0.04 0.00 0.11 0.00 0.00 31.00 32.12 3kg0 h PRO 26 CO 0.87 0.43 0.50 0.00 -0.21 0.00 0.00 178.00 179.59 3kg0 h ALA 27 N 1.62 0.99 -0.49 -0.75 0.00 -1.98 0.13 119.26 118.77 3kg0 h ALA 27 Ca 0.34 -0.07 -0.07 0.00 0.00 0.00 0.00 54.91 55.12 3kg0 h ALA 27 Cb 0.45 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 3kg0 h ALA 27 CO -0.12 0.42 0.05 1.49 0.00 0.00 0.00 179.25 181.09 3kg0 h GLU 28 N 1.06 0.84 -0.52 0.00 4.81 -1.75 -1.45 114.58 117.57 3kg0 h GLU 28 Ca 0.28 -0.24 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 3kg0 h GLU 28 Cb -0.09 -0.09 -0.03 0.00 0.63 0.00 0.00 28.75 29.17 3kg0 h GLU 28 CO -0.06 0.85 0.32 0.35 -0.73 0.00 0.00 179.01 179.74 3kg0 h PHE 29 N 0.71 0.67 -0.56 0.92 3.57 -0.92 -1.68 116.94 119.65 3kg0 h PHE 29 Ca 0.15 0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.62 3kg0 h PHE 29 Cb 0.44 -0.22 -0.03 0.00 2.79 0.00 0.00 35.95 38.93 3kg0 h PHE 29 CO 0.03 0.45 0.23 0.93 -2.23 0.00 0.00 178.31 177.72 3kg0 h GLU 30 N 0.69 0.81 -0.11 1.11 5.08 -0.51 0.21 114.58 121.87 3kg0 h GLU 30 Ca 0.19 -0.12 -0.00 0.00 -1.00 0.00 0.00 59.36 58.42 3kg0 h GLU 30 Cb -0.04 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.06 3kg0 h GLU 30 CO -0.04 0.66 0.05 0.77 -1.00 0.00 0.00 179.01 179.46 3kg0 h SER 31 N 0.80 0.15 -0.72 1.42 0.02 -0.90 0.94 113.55 115.27 3kg0 h SER 31 Ca 0.19 -0.13 -0.03 0.00 -0.84 0.00 0.00 61.79 60.98 3kg0 h SER 31 Cb 0.15 -0.04 -0.03 0.00 0.14 0.00 0.00 62.40 62.62 3kg0 h SER 31 CO -0.02 0.24 0.34 0.58 -1.14 0.00 0.00 176.83 176.83 3kg0 h VAL 32 N 0.05 1.24 -0.49 2.27 2.07 -1.03 -2.23 116.25 118.13 3kg0 h VAL 32 Ca 0.04 -0.68 -0.06 0.00 0.82 0.00 0.00 66.70 66.82 3kg0 h VAL 32 Cb 0.13 0.35 -0.02 0.00 -1.52 0.00 0.00 31.29 30.24 3kg0 h VAL 32 CO -0.00 0.28 0.07 0.15 0.02 0.00 0.00 177.57 178.09 3kg0 h PHE 33 N 1.01 0.88 -0.94 1.57 3.57 -0.47 -1.81 116.94 120.76 3kg0 h PHE 33 Ca 0.25 -0.13 0.08 0.00 3.53 0.00 0.00 57.97 61.70 3kg0 h PHE 33 Cb 0.13 -0.24 -0.07 0.00 2.79 0.00 0.00 35.95 38.56 3kg0 h PHE 33 CO 0.01 0.81 0.59 0.00 -2.23 0.00 0.00 178.31 177.49 3kg0 h ALA 34 N 0.96 1.34 -0.44 2.41 0.00 -0.50 0.10 119.26 123.13 3kg0 h ALA 34 Ca 0.15 -0.00 -0.14 0.00 0.00 0.00 0.00 54.91 54.92 3kg0 h ALA 34 Cb 0.41 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 3kg0 h ALA 34 CO 0.01 0.31 -0.26 0.00 0.00 0.00 0.00 179.25 179.31 3kg0 h ARG 35 N 1.03 0.94 -0.27 0.00 3.08 -1.21 -1.39 114.38 116.57 3kg0 h ARG 35 Ca 0.43 -0.42 0.01 0.00 0.07 0.00 0.00 59.98 60.06 3kg0 h ARG 35 Cb 0.26 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.28 3kg0 h ARG 35 CO -0.20 1.08 0.17 1.15 -1.07 0.00 0.00 179.97 181.10 3kg0 h THR 36 N 0.80 1.06 -0.68 2.04 2.02 -0.60 -2.22 112.91 115.33 3kg0 h THR 36 Ca 0.10 -0.12 -0.05 0.00 0.77 0.00 0.00 66.41 67.11 3kg0 h THR 36 Cb 0.83 0.67 -0.03 0.00 -1.74 0.00 0.00 68.15 67.88 3kg0 h THR 36 CO 0.07 0.06 0.24 0.00 0.37 0.00 0.00 175.52 176.27 3kg0 h ALA 37 N 1.11 0.89 -0.73 6.16 0.00 -0.67 -1.68 119.26 124.33 3kg0 h ALA 37 Ca 0.10 -0.20 0.01 0.00 0.00 0.00 0.00 54.91 54.83 3kg0 h ALA 37 Cb -0.03 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 17.46 3kg0 h ALA 37 CO -0.03 0.53 0.49 0.00 0.00 0.00 0.00 179.25 180.24 3kg0 h ALA 38 N 1.11 1.50 -0.09 0.00 0.00 -1.15 0.25 119.26 120.87 3kg0 h ALA 38 Ca 0.22 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 3kg0 h ALA 38 Cb 0.25 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 3kg0 h ALA 38 CO -0.01 0.46 0.03 0.35 0.00 0.00 0.00 179.25 180.08 3kg0 h PHE 39 N 0.97 0.14 -0.09 0.00 3.57 -0.79 -2.98 116.94 117.75 3kg0 h PHE 39 Ca 0.27 -0.01 -0.10 0.00 3.53 0.00 0.00 57.97 61.66 3kg0 h PHE 39 Cb -0.08 -0.04 -0.01 0.00 2.79 0.00 0.00 35.95 38.61 3kg0 h PHE 39 CO -0.00 0.26 -0.40 0.74 -2.23 0.00 0.00 178.31 176.68 3kg0 h PHE 40 N -0.03 0.23 0.00 0.41 0.04 -1.01 -3.11 116.94 113.47 3kg0 h PHE 40 Ca 0.03 -0.06 -0.02 0.00 2.80 0.00 0.00 57.97 60.72 3kg0 h PHE 40 Cb 0.19 -0.05 -0.00 0.00 2.20 0.00 0.00 35.95 38.28 3kg0 h PHE 40 CO -0.01 0.57 -0.09 0.00 -0.60 0.00 0.00 178.31 178.18 3kg0 h ALA 41 N 1.42 1.17 -0.59 2.45 0.00 -0.80 -1.03 119.26 121.88 3kg0 h ALA 41 Ca 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.84 3kg0 h ALA 41 Cb 0.79 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.56 3kg0 h ALA 41 CO 0.06 0.12 0.00 2.89 0.00 0.00 0.00 179.25 182.32 3kg0 n ARG 42 N -3.45 2.36 -3.21 0.00 1.85 -1.17 -4.89 116.66 108.15 3kg0 n ARG 42 Ca -0.01 -2.12 -0.39 0.00 -1.00 0.00 0.00 57.85 54.33 3kg0 n ARG 42 Cb 0.25 -1.46 -0.06 0.00 -1.05 0.00 0.00 32.46 30.14 3kg0 n ARG 42 CO 0.00 0.00 0.00 -0.65 -0.01 0.00 0.00 177.63 176.97 3kg0 s GLN 43 N -1.22 4.30 0.22 2.89 -1.52 -0.39 -5.03 119.66 118.91 3kg0 s GLN 43 Ca 0.39 0.77 -0.32 0.00 -1.95 0.00 0.00 55.36 54.26 3kg0 s GLN 43 Cb 0.20 -3.30 -0.14 0.00 -0.22 0.00 0.00 33.01 29.56 3kg0 s GLN 43 CO 0.27 0.48 1.38 -2.30 -0.25 0.00 0.00 175.29 174.86 3kg0 n PRO 44 N 2.30 1.89 -0.16 2.91 -0.02 -1.26 -2.22 135.00 138.43 3kg0 n PRO 44 Ca -0.08 0.67 0.00 0.00 -2.02 0.00 0.00 63.50 62.07 3kg0 n PRO 44 Cb 0.51 -2.31 0.00 0.00 -0.02 0.00 0.00 33.50 31.68 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 2.22 1.01 3.71 -1.23 0.00 -1.26 -4.81 105.19 104.84 3kg0 n GLY 45 Ca 0.13 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 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 -2.57 3.00 -0.13 1.61 5.36 -0.94 -0.32 117.98 123.98 3kg0 s PHE 46 Ca 0.00 0.63 -0.13 0.00 -0.96 0.00 0.00 56.93 56.47 3kg0 s PHE 46 Cb 0.00 -3.89 -0.05 0.00 -0.34 0.00 0.00 43.02 38.73 3kg0 s PHE 46 CO 0.00 -3.32 -0.27 0.28 -1.46 0.00 0.00 175.22 170.45 3kg0 n VAL 47 N 4.08 1.39 -3.65 3.12 0.31 0.00 -4.89 118.33 118.69 3kg0 n VAL 47 Ca 0.14 0.11 -0.08 0.00 -0.01 0.00 0.00 64.34 64.50 3kg0 n VAL 47 Cb 0.39 -2.11 -0.02 0.00 -0.91 0.00 0.00 33.84 31.20 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 -2.65 1.32 0.07 5.55 1.70 -1.16 -5.00 118.95 118.78 3kg0 s ARG 48 Ca -0.24 -0.64 -0.13 0.00 -0.47 0.00 0.00 55.73 54.26 3kg0 s ARG 48 Cb 0.05 0.51 0.02 0.00 -0.57 0.00 0.00 34.95 34.95 3kg0 s ARG 48 CO 0.34 -0.59 0.29 -3.38 -1.08 0.00 0.00 175.30 170.88 3kg0 s HIS 49 N -3.56 -0.06 -0.03 5.89 -3.43 -1.26 -0.88 115.29 111.96 3kg0 s HIS 49 Ca 0.08 -0.19 0.00 0.00 -0.80 0.00 0.00 55.06 54.15 3kg0 s HIS 49 Cb -0.03 0.09 0.03 0.00 -1.43 0.00 0.00 32.58 31.24 3kg0 s HIS 49 CO -0.02 -0.55 -0.00 0.99 -2.00 0.00 0.00 174.74 173.15 3kg0 s THR 50 N -3.13 0.23 -0.21 -5.38 2.01 0.20 -5.00 115.64 104.36 3kg0 s THR 50 Ca -0.01 0.07 -0.09 0.00 0.31 0.00 0.00 61.69 61.97 3kg0 s THR 50 Cb 0.01 -0.33 -0.04 0.00 0.01 0.00 0.00 72.50 72.15 3kg0 s THR 50 CO -0.07 0.17 0.11 -0.22 -0.69 0.00 0.00 174.62 173.92 3kg0 s LEU 51 N 1.11 3.97 -0.04 4.42 2.96 -1.26 -1.17 118.68 128.67 3kg0 s LEU 51 Ca -0.08 0.10 0.04 0.00 -0.22 0.00 0.00 54.13 53.96 3kg0 s LEU 51 Cb -0.13 -2.03 -0.03 0.00 0.50 0.00 0.00 46.19 44.49 3kg0 s LEU 51 CO -0.02 0.12 -0.14 -0.76 -1.32 0.00 0.00 176.35 174.24 3kg0 s LEU 52 N 0.70 2.77 -0.11 -0.68 1.43 0.88 -4.99 118.68 118.69 3kg0 s LEU 52 Ca 0.06 -0.19 0.02 0.00 -1.03 0.00 0.00 54.13 52.98 3kg0 s LEU 52 Cb -0.13 -1.57 -0.01 0.00 0.03 0.00 0.00 46.19 44.51 3kg0 s LEU 52 CO 0.01 0.34 -0.17 -0.60 0.23 0.00 0.00 176.35 176.17 3kg0 s ARG 53 N -0.80 3.19 0.20 1.70 3.52 -1.26 -1.09 118.95 124.41 3kg0 s ARG 53 Ca 0.12 -0.75 -0.30 0.00 -0.13 0.00 0.00 55.73 54.66 3kg0 s ARG 53 Cb -0.11 -2.49 -0.09 0.00 -1.56 0.00 0.00 34.95 30.70 3kg0 s ARG 53 CO 0.01 0.24 1.35 -2.00 -0.81 0.00 0.00 175.30 174.08 3kg0 s GLU 54 N 0.26 4.36 0.18 5.12 2.12 0.01 -4.94 118.70 125.81 3kg0 s GLU 54 Ca -0.12 2.11 -0.07 0.00 0.36 0.00 0.00 54.97 57.25 3kg0 s GLU 54 Cb -0.16 -3.18 0.09 0.00 0.26 0.00 0.00 34.13 31.13 3kg0 s GLU 54 CO 0.06 -0.31 1.56 0.00 -0.54 0.00 0.00 175.26 176.03 3kg0 h ARG 55 N 5.49 0.83 -0.02 4.30 3.08 -1.99 -3.09 114.38 122.99 3kg0 h ARG 55 Ca -0.45 -0.39 0.00 0.00 0.07 0.00 0.00 59.98 59.22 3kg0 h ARG 55 Cb 1.21 -0.01 0.00 0.00 0.08 0.00 0.00 29.97 31.25 3kg0 h ARG 55 CO 0.79 1.02 0.00 -0.40 -1.07 0.00 0.00 179.97 180.31 3kg0 n ASP 56 N -4.08 1.28 -4.48 7.04 5.68 -1.26 -4.86 116.55 115.87 3kg0 n ASP 56 Ca -0.01 -1.43 -0.23 0.00 -0.50 0.00 0.00 54.79 52.62 3kg0 n ASP 56 Cb 0.49 -0.00 -0.11 0.00 -1.14 0.00 0.00 41.12 40.36 3kg0 n ASP 56 CO 0.00 0.00 0.00 -0.54 -1.33 0.00 0.00 177.20 175.33 3kg0 s LYS 57 N -2.00 1.67 -0.01 0.11 1.02 -1.17 -5.05 119.74 114.32 3kg0 s LYS 57 Ca 0.39 -1.89 0.11 0.00 0.02 0.00 0.00 55.97 54.60 3kg0 s LYS 57 Cb 0.21 -1.21 -0.15 0.00 -0.52 0.00 0.00 37.83 36.16 3kg0 s LYS 57 CO 0.34 -0.03 0.30 -0.25 -0.92 0.00 0.00 175.35 174.79 3kg0 n ASP 58 N -0.70 1.94 -0.48 2.83 8.00 -1.26 -4.72 116.55 122.16 3kg0 n ASP 58 Ca -0.04 -0.21 0.06 0.00 0.71 0.00 0.00 54.79 55.31 3kg0 n ASP 58 Cb 0.65 1.36 0.15 0.00 -0.02 0.00 0.00 41.12 43.26 3kg0 n ASP 58 CO 0.00 0.00 0.00 -0.46 -0.39 0.00 0.00 177.20 176.35 3kg0 n ASN 59 N -1.70 2.93 -4.23 -2.24 6.94 -1.26 -4.86 115.26 110.83 3kg0 n ASN 59 Ca -0.01 -2.54 -0.34 0.00 -0.02 0.00 0.00 54.58 51.67 3kg0 n ASN 59 Cb 0.25 -0.32 -0.15 0.00 -2.36 0.00 0.00 39.78 37.20 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 -1.67 3.70 0.10 0.53 0.15 -1.26 -0.19 113.70 115.06 3kg0 s SER 60 Ca 0.26 -0.50 0.05 0.00 0.70 0.00 0.00 55.95 56.46 3kg0 s SER 60 Cb 0.20 -1.59 -0.03 0.00 -1.71 0.00 0.00 66.02 62.88 3kg0 s SER 60 CO 0.08 0.02 -0.13 -0.31 1.20 0.00 0.00 173.24 174.10 3kg0 s TYR 61 N 1.21 1.24 -0.04 3.44 1.51 -0.61 -0.81 117.35 123.29 3kg0 s TYR 61 Ca 0.02 -0.57 0.01 0.00 -1.01 0.00 0.00 57.07 55.53 3kg0 s TYR 61 Cb -0.14 -0.67 0.02 0.00 -0.11 0.00 0.00 41.96 41.06 3kg0 s TYR 61 CO -0.06 0.08 -0.05 0.08 -1.11 0.00 0.00 175.55 174.49 3kg0 s VAL 62 N -2.04 0.56 -0.11 0.71 1.01 -0.25 -0.23 120.40 120.04 3kg0 s VAL 62 Ca 0.05 -0.16 -0.02 0.00 0.00 0.00 0.00 61.98 61.86 3kg0 s VAL 62 Cb -0.05 -0.57 -0.03 0.00 0.00 0.00 0.00 36.38 35.73 3kg0 s VAL 62 CO 0.02 0.22 -0.04 0.21 0.00 0.00 0.00 175.10 175.51 3kg0 s ASN 63 N 0.77 4.81 -0.15 3.32 2.47 0.43 -0.08 114.94 126.50 3kg0 s ASN 63 Ca -0.11 -0.05 0.00 0.00 0.42 0.00 0.00 52.86 53.13 3kg0 s ASN 63 Cb -0.13 -1.51 -0.00 0.00 -1.45 0.00 0.00 41.25 38.15 3kg0 s ASN 63 CO 0.00 0.27 -0.16 -0.63 -3.72 0.00 0.00 177.10 172.87 3kg0 s ILE 64 N -0.27 2.63 -0.06 -5.21 1.01 -0.32 -0.76 121.20 118.22 3kg0 s ILE 64 Ca 0.04 -0.78 0.02 0.00 0.00 0.00 0.00 60.65 59.93 3kg0 s ILE 64 Cb -0.13 -2.10 0.02 0.00 0.01 0.00 0.00 42.46 40.26 3kg0 s ILE 64 CO 0.02 0.52 -0.09 0.00 0.00 0.00 0.00 174.94 175.39 3kg0 s ALA 65 N 0.81 1.02 -0.10 9.38 0.00 0.07 -0.63 121.76 132.31 3kg0 s ALA 65 Ca -0.05 -0.27 -0.01 0.00 0.00 0.00 0.00 51.96 51.63 3kg0 s ALA 65 Cb -0.15 -0.52 -0.03 0.00 0.00 0.00 0.00 23.12 22.42 3kg0 s ALA 65 CO -0.00 0.05 -0.05 0.08 0.00 0.00 0.00 175.76 175.83 3kg0 s VAL 66 N 0.79 3.81 0.07 0.00 1.01 -0.05 0.07 120.40 126.10 3kg0 s VAL 66 Ca -0.13 -0.42 0.06 0.00 0.00 0.00 0.00 61.98 61.50 3kg0 s VAL 66 Cb -0.15 -2.60 -0.03 0.00 0.00 0.00 0.00 36.38 33.60 3kg0 s VAL 66 CO 0.02 0.56 -0.17 0.26 0.00 0.00 0.00 175.10 175.77 3kg0 s TRP 67 N -0.40 1.47 0.44 5.22 0.52 -0.21 -0.82 118.94 125.17 3kg0 s TRP 67 Ca 0.06 -0.41 0.10 0.00 0.02 0.00 0.00 56.10 55.87 3kg0 s TRP 67 Cb -0.12 -0.84 0.99 0.00 -1.15 0.00 0.00 33.47 32.35 3kg0 s TRP 67 CO 0.02 0.10 2.09 1.79 0.02 0.00 0.00 176.95 180.97 3kg0 h THR 68 N 4.28 1.07 -2.56 2.01 1.35 -0.97 -1.72 112.91 116.36 3kg0 h THR 68 Ca -0.42 -0.14 0.11 0.00 -0.55 0.00 0.00 66.41 65.41 3kg0 h THR 68 Cb 1.18 0.67 -0.10 0.00 -1.73 0.00 0.00 68.15 68.17 3kg0 h THR 68 CO 0.41 0.07 0.39 1.51 -0.25 0.00 0.00 175.52 177.66 3kg0 s ASP 69 N -6.81 -0.30 0.20 5.36 -4.77 -1.26 -3.11 116.67 105.98 3kg0 s ASP 69 Ca -0.07 -0.28 -0.10 0.00 -3.30 0.00 0.00 52.55 48.79 3kg0 s ASP 69 Cb 0.17 0.53 0.14 0.00 -1.09 0.00 0.00 42.92 42.67 3kg0 s ASP 69 CO 0.71 -0.93 1.84 -0.74 0.70 0.00 0.00 175.17 176.74 3kg0 h HIS 70 N 2.00 0.98 -0.63 2.11 -0.00 -1.89 -2.59 115.15 115.12 3kg0 h HIS 70 Ca -0.24 -0.01 -0.02 0.00 -0.00 0.00 0.00 60.37 60.10 3kg0 h HIS 70 Cb 1.25 -0.32 -0.03 0.00 -0.00 0.00 0.00 27.41 28.31 3kg0 h HIS 70 CO 0.34 0.67 0.32 -0.44 -0.00 0.00 0.00 177.93 178.81 3kg0 h ASP 71 N 1.00 0.81 -0.76 3.26 3.32 -1.97 -0.51 116.42 121.58 3kg0 h ASP 71 Ca 0.26 -0.12 0.00 0.00 0.02 0.00 0.00 57.03 57.19 3kg0 h ASP 71 Cb -0.01 -0.21 -0.04 0.00 0.22 0.00 0.00 39.33 39.29 3kg0 h ASP 71 CO -0.05 0.71 0.49 0.00 -1.72 0.00 0.00 179.24 178.67 3kg0 h ALA 72 N 1.14 0.96 -0.03 3.45 0.00 -1.83 -0.02 119.26 122.93 3kg0 h ALA 72 Ca 0.22 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.07 3kg0 h ALA 72 Cb 0.10 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 3kg0 h ALA 72 CO -0.03 0.40 -0.02 0.35 0.00 0.00 0.00 179.25 179.95 3kg0 h PHE 73 N 1.03 -0.05 -0.20 0.00 3.57 -1.19 -2.00 116.94 118.10 3kg0 h PHE 73 Ca 0.28 0.00 -0.11 0.00 3.53 0.00 0.00 57.97 61.67 3kg0 h PHE 73 Cb -0.09 0.03 -0.01 0.00 2.79 0.00 0.00 35.95 38.66 3kg0 h PHE 73 CO -0.02 -0.03 -0.35 0.07 -2.23 0.00 0.00 178.31 175.75 3kg0 h ARG 74 N -0.02 0.43 -0.66 1.11 0.11 -0.72 -1.80 114.38 112.83 3kg0 h ARG 74 Ca 0.02 -0.19 -0.05 0.00 0.10 0.00 0.00 59.98 59.86 3kg0 h ARG 74 Cb 0.05 -0.01 -0.03 0.00 1.11 0.00 0.00 29.97 31.09 3kg0 h ARG 74 CO -0.05 0.73 0.22 0.00 0.10 0.00 0.00 179.97 180.97 3kg0 h ARG 75 N 0.37 0.99 0.04 0.08 3.08 -0.90 -1.17 114.38 116.86 3kg0 h ARG 75 Ca 0.04 -0.19 -0.00 0.00 0.07 0.00 0.00 59.98 59.90 3kg0 h ARG 75 Cb 0.79 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 30.68 3kg0 h ARG 75 CO 0.06 0.84 -0.02 0.00 -1.07 0.00 0.00 179.97 179.78 3kg0 h ALA 76 N 1.28 -0.05 0.00 0.04 0.00 -1.08 -2.91 119.26 116.53 3kg0 h ALA 76 Ca 0.22 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 3kg0 h ALA 76 Cb 0.25 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.06 3kg0 h ALA 76 CO -0.01 -0.48 -0.06 -0.07 0.00 0.00 0.00 179.25 178.63 3kg0 h LEU 77 N -0.16 0.00 0.00 0.00 3.38 -1.10 -2.55 115.31 114.88 3kg0 h LEU 77 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 3kg0 h LEU 77 Cb 0.14 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.89 3kg0 h LEU 77 CO 0.01 0.06 -0.19 0.00 0.09 0.00 0.00 178.44 178.41 3kg0 n ALA 78 N -2.43 2.63 -1.68 1.53 0.00 -0.46 -4.86 120.51 115.23 3kg0 n ALA 78 Ca -0.03 -0.15 -0.45 0.00 0.00 0.00 0.00 53.44 52.82 3kg0 n ALA 78 Cb 0.15 -1.36 -0.04 0.00 0.00 0.00 0.00 19.45 18.20 3kg0 n ALA 78 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 3kg0 n GLN 79 N -1.81 2.40 0.19 0.00 1.13 -0.96 -4.85 117.38 113.46 3kg0 n GLN 79 Ca 0.06 0.87 0.14 0.00 -1.94 0.00 0.00 57.00 56.13 3kg0 n GLN 79 Cb 0.38 -2.69 0.74 0.00 0.11 0.00 0.00 30.24 28.78 3kg0 n GLN 79 CO 0.00 0.00 0.00 -1.35 -1.44 0.00 0.00 177.06 174.27 3kg0 h PRO 80 N 7.22 0.00 0.00 -1.09 0.11 -1.90 -1.59 132.00 134.75 3kg0 h PRO 80 Ca -0.46 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 3kg0 h PRO 80 Cb 1.24 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.35 3kg0 h PRO 80 CO 0.92 0.00 0.00 0.78 -0.21 0.00 0.00 178.00 179.49 3kg0 h GLY 81 N 0.00 0.00 2.00 -0.55 0.00 -1.94 -1.89 103.07 100.68 3kg0 h GLY 81 Ca 0.08 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.33 3kg0 h GLY 81 CO -0.00 0.00 -0.40 -2.75 0.00 0.00 0.00 176.54 173.39 3kg0 h PHE 82 N 0.00 0.00 -0.68 5.60 3.57 -1.59 -3.39 116.94 120.46 3kg0 h PHE 82 Ca 0.00 0.00 0.07 0.00 3.53 0.00 0.00 57.97 61.57 3kg0 h PHE 82 Cb 0.22 0.00 -0.06 0.00 2.79 0.00 0.00 35.95 38.90 3kg0 h PHE 82 CO 0.00 0.40 0.37 -0.07 -2.23 0.00 0.00 178.31 176.77 3kg0 h LEU 83 N 0.00 0.52 -1.41 0.59 3.38 -1.50 0.01 115.31 116.91 3kg0 h LEU 83 Ca -0.00 0.04 -0.02 0.00 0.09 0.00 0.00 57.88 57.99 3kg0 h LEU 83 Cb 0.86 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.52 3kg0 h LEU 83 CO 0.05 0.33 0.19 -0.65 0.09 0.00 0.00 178.44 178.46 3kg0 h PRO 84 N 0.66 0.59 -0.03 1.13 0.11 -1.79 -0.75 132.00 131.92 3kg0 h PRO 84 Ca 0.31 -0.07 -0.08 0.00 0.11 0.00 0.00 66.00 66.27 3kg0 h PRO 84 Cb 0.23 -0.12 0.01 0.00 0.11 0.00 0.00 31.00 31.23 3kg0 h PRO 84 CO -0.21 0.47 -0.30 0.45 -0.21 0.00 0.00 178.00 178.20 3kg0 h HIS 85 N 0.60 0.36 -0.60 0.65 3.86 -1.30 -2.04 115.15 116.68 3kg0 h HIS 85 Ca 0.15 -0.18 0.06 0.00 -1.16 0.00 0.00 60.37 59.25 3kg0 h HIS 85 Cb 0.08 -0.05 -0.05 0.00 1.06 0.00 0.00 27.41 28.45 3kg0 h HIS 85 CO 0.00 0.94 0.30 0.00 0.86 0.00 0.00 177.93 180.04 3kg0 h ALA 86 N 0.34 0.79 -0.31 2.45 0.00 -0.97 -0.73 119.26 120.83 3kg0 h ALA 86 Ca -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 3kg0 h ALA 86 Cb 1.00 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.71 3kg0 h ALA 86 CO 0.06 -0.05 0.16 1.79 0.00 0.00 0.00 179.25 181.21 3kg0 h THR 87 N 0.57 1.15 -0.57 0.00 1.35 -1.16 -0.79 112.91 113.45 3kg0 h THR 87 Ca 0.27 -0.42 -0.03 0.00 -0.55 0.00 0.00 66.41 65.69 3kg0 h THR 87 Cb 0.21 0.85 -0.03 0.00 -1.73 0.00 0.00 68.15 67.45 3kg0 h THR 87 CO -0.20 0.15 0.23 0.00 -0.25 0.00 0.00 175.52 175.45 3kg0 h ALA 88 N 1.02 0.74 -0.59 6.62 0.00 -1.12 -1.89 119.26 124.03 3kg0 h ALA 88 Ca 0.11 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.81 3kg0 h ALA 88 Cb 0.10 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.64 3kg0 h ALA 88 CO -0.01 0.36 0.19 -0.07 0.00 0.00 0.00 179.25 179.71 3kg0 h LEU 89 N 0.79 0.86 -1.44 0.00 3.38 -0.97 -2.71 115.31 115.22 3kg0 h LEU 89 Ca 0.19 -0.21 -0.03 0.00 0.09 0.00 0.00 57.88 57.93 3kg0 h LEU 89 Cb 0.20 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 3kg0 h LEU 89 CO -0.02 0.84 0.08 0.03 0.09 0.00 0.00 178.44 179.47 3kg0 h ARG 90 N 0.84 0.45 0.00 1.13 3.08 -0.88 -1.64 114.38 117.36 3kg0 h ARG 90 Ca 0.19 -0.07 -0.07 0.00 0.07 0.00 0.00 59.98 60.11 3kg0 h ARG 90 Cb 0.29 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.24 3kg0 h ARG 90 CO -0.01 0.42 -0.33 0.00 -1.07 0.00 0.00 179.97 178.98 3kg0 h ALA 91 N 1.65 1.37 -0.00 0.04 0.00 -1.03 -3.30 119.26 117.99 3kg0 h ALA 91 Ca 0.11 -0.30 0.00 0.00 0.00 0.00 0.00 54.91 54.72 3kg0 h ALA 91 Cb 0.17 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.91 3kg0 h ALA 91 CO -0.00 0.41 -0.66 1.28 0.00 0.00 0.00 179.25 180.28 3kg0 n LEU 92 N -4.02 0.79 -3.50 0.00 4.77 -0.82 -4.94 117.00 109.27 3kg0 n LEU 92 Ca -0.02 -0.53 -0.13 0.00 -0.03 0.00 0.00 56.01 55.31 3kg0 n LEU 92 Cb 0.38 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.44 3kg0 n LEU 92 CO 0.38 0.19 0.33 -0.94 -1.33 0.00 0.00 177.39 176.01 3kg0 s SER 93 N -2.34 -0.49 -0.14 -1.43 1.04 -0.68 -0.78 113.70 108.89 3kg0 s SER 93 Ca 0.06 0.04 -0.05 0.00 0.48 0.00 0.00 55.95 56.48 3kg0 s SER 93 Cb 0.11 0.55 -0.04 0.00 0.10 0.00 0.00 66.02 66.74 3kg0 s SER 93 CO 0.58 -0.86 0.05 -0.89 0.98 0.00 0.00 173.24 173.10 3kg0 s THR 94 N -3.25 4.71 -0.01 2.02 2.01 0.25 -4.53 115.64 116.84 3kg0 s THR 94 Ca -0.01 -0.08 0.08 0.00 0.31 0.00 0.00 61.69 61.99 3kg0 s THR 94 Cb -0.00 -3.06 -0.02 0.00 0.01 0.00 0.00 72.50 69.43 3kg0 s THR 94 CO -0.08 0.54 -0.24 -0.55 -0.69 0.00 0.00 174.62 173.60 3kg0 s SER 95 N -0.31 2.84 -0.11 3.53 0.15 -1.26 -0.60 113.70 117.93 3kg0 s SER 95 Ca 0.08 -0.45 -0.00 0.00 0.70 0.00 0.00 55.95 56.28 3kg0 s SER 95 Cb -0.12 -0.31 0.02 0.00 -1.71 0.00 0.00 66.02 63.91 3kg0 s SER 95 CO 0.02 0.29 -0.09 -0.70 1.20 0.00 0.00 173.24 173.95 3kg0 s GLU 96 N -0.65 1.68 0.24 5.44 2.12 -0.20 -4.98 118.70 122.34 3kg0 s GLU 96 Ca 0.09 -0.32 0.05 0.00 0.36 0.00 0.00 54.97 55.15 3kg0 s GLU 96 Cb -0.09 -1.66 -0.05 0.00 0.26 0.00 0.00 34.13 32.58 3kg0 s GLU 96 CO -0.01 -0.23 -0.04 -3.38 -0.54 0.00 0.00 175.26 171.06 3kg0 s HIS 97 N 1.56 1.68 0.12 5.30 -3.43 -1.26 -0.49 115.29 118.78 3kg0 s HIS 97 Ca 0.03 -0.80 -0.20 0.00 -0.80 0.00 0.00 55.06 53.29 3kg0 s HIS 97 Cb -0.13 -0.95 0.05 0.00 -1.43 0.00 0.00 32.58 30.13 3kg0 s HIS 97 CO -0.07 0.12 0.50 0.20 -2.00 0.00 0.00 174.74 173.48 3kg0 s GLY 98 N -3.34 -0.43 -0.12 -1.38 0.00 -0.37 -5.02 107.32 96.67 3kg0 s GLY 98 Ca 0.27 0.27 -0.01 0.00 0.00 0.00 0.00 44.72 45.26 3kg0 s GLY 98 CO 0.09 -0.02 -0.09 -2.27 0.00 0.00 0.00 173.10 170.81 3kg0 s LEU 99 N -2.62 2.97 0.21 0.66 2.96 -1.26 -1.40 118.68 120.20 3kg0 s LEU 99 Ca 0.01 -0.19 0.06 0.00 -0.22 0.00 0.00 54.13 53.78 3kg0 s LEU 99 Cb 0.00 -1.67 -0.05 0.00 0.50 0.00 0.00 46.19 44.97 3kg0 s LEU 99 CO -0.10 0.23 -0.09 -0.36 -1.32 0.00 0.00 176.35 174.70 3kg0 s PHE 100 N -0.01 1.63 0.10 5.38 0.40 0.54 -4.97 117.98 121.05 3kg0 s PHE 100 Ca -0.02 -0.70 0.09 0.00 -0.60 0.00 0.00 56.93 55.70 3kg0 s PHE 100 Cb -0.14 -0.84 -0.04 0.00 0.51 0.00 0.00 43.02 42.51 3kg0 s PHE 100 CO 0.03 0.21 -0.18 0.99 0.70 0.00 0.00 175.22 176.97 3kg0 s THR 101 N -3.14 2.84 -0.11 0.64 2.01 -1.26 -0.71 115.64 115.91 3kg0 s THR 101 Ca 0.24 -1.45 -0.23 0.00 0.31 0.00 0.00 61.69 60.56 3kg0 s THR 101 Cb 0.02 -2.29 -0.03 0.00 0.01 0.00 0.00 72.50 70.21 3kg0 s THR 101 CO 0.07 0.14 0.72 0.00 -0.69 0.00 0.00 174.62 174.85 3kg0 s ALA 102 N -1.11 3.42 -0.19 7.40 0.00 -1.26 -4.94 121.76 125.07 3kg0 s ALA 102 Ca 0.17 0.03 0.11 0.00 0.00 0.00 0.00 51.96 52.27 3kg0 s ALA 102 Cb -0.11 -3.02 -0.19 0.00 0.00 0.00 0.00 23.12 19.80 3kg0 s ALA 102 CO 0.09 -0.31 -0.03 0.54 0.00 0.00 0.00 175.76 176.05 3kg0 n ARG 103 N 4.35 0.94 -3.94 0.00 5.12 -1.26 -4.99 116.66 116.88 3kg0 n ARG 103 Ca 0.00 0.04 -0.11 0.00 -1.93 0.00 0.00 57.85 55.85 3kg0 n ARG 103 Cb 0.50 -1.45 -0.12 0.00 -1.16 0.00 0.00 32.46 30.23 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 -2.43 0.18 -0.04 5.56 -0.21 -1.26 -5.15 119.66 116.31 3kg0 s GLN 104 Ca -0.16 -0.33 -0.03 0.00 0.02 0.00 0.00 55.36 54.85 3kg0 s GLN 104 Cb 0.06 0.03 0.02 0.00 1.00 0.00 0.00 33.01 34.12 3kg0 s GLN 104 CO 0.65 -0.02 0.11 -0.08 -2.12 0.00 0.00 175.29 173.83 3kg0 s THR 105 N -0.77 -0.01 -0.10 -0.19 -1.32 -1.26 -5.15 115.64 106.83 3kg0 s THR 105 Ca -0.08 0.04 -0.05 0.00 -1.21 0.00 0.00 61.69 60.39 3kg0 s THR 105 Cb -0.05 -0.17 0.05 0.00 -1.51 0.00 0.00 72.50 70.81 3kg0 s THR 105 CO -0.00 0.02 0.24 -0.22 -2.21 0.00 0.00 174.62 172.44 3kg0 s LEU 106 N 0.31 0.44 0.00 9.08 2.96 -1.26 -5.30 118.68 124.91 3kg0 s LEU 106 Ca -0.02 0.51 0.04 0.00 -0.22 0.00 0.00 54.13 54.44 3kg0 s LEU 106 Cb -0.03 0.71 0.22 0.00 0.50 0.00 0.00 46.19 47.60 3kg0 s LEU 106 CO -0.01 -0.16 0.70 -2.65 -1.32 0.00 0.00 176.35 172.91