#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 7.06 0.22 0.00 -0.00 -1.26 -4.88 116.67 117.81 3kg0 s ASP 12 Ca 0.00 2.28 -0.31 0.00 -0.00 0.00 0.00 52.55 54.51 3kg0 s ASP 12 Cb 0.00 -2.61 -0.15 0.00 -0.00 0.00 0.00 42.92 40.17 3kg0 s ASP 12 CO 0.00 -0.39 1.23 1.21 -0.00 0.00 0.00 175.17 177.22 3kg0 n GLU 13 N 2.40 1.52 -4.47 8.23 2.13 -1.20 -4.25 120.64 125.00 3kg0 n GLU 13 Ca 0.04 0.54 -0.34 0.00 0.66 0.00 0.00 57.16 58.06 3kg0 n GLU 13 Cb 0.44 -2.07 -0.10 0.00 0.27 0.00 0.00 31.44 29.98 3kg0 n GLU 13 CO 0.00 0.00 0.00 0.54 -0.41 0.00 0.00 177.13 177.26 3kg0 s VAL 14 N -0.31 3.99 -0.21 6.31 0.11 -0.29 -4.56 120.40 125.44 3kg0 s VAL 14 Ca 0.69 -0.44 -0.01 0.00 -2.93 0.00 0.00 61.98 59.29 3kg0 s VAL 14 Cb -0.75 -2.68 0.01 0.00 -1.53 0.00 0.00 36.38 31.43 3kg0 s VAL 14 CO 0.53 0.55 -0.12 -0.89 -3.33 0.00 0.00 175.10 171.84 3kg0 s THR 15 N -0.89 2.68 -0.17 5.04 2.01 0.56 -1.00 115.64 123.87 3kg0 s THR 15 Ca 0.14 -0.81 -0.14 0.00 0.31 0.00 0.00 61.69 61.20 3kg0 s THR 15 Cb -0.11 -2.22 -0.05 0.00 0.01 0.00 0.00 72.50 70.13 3kg0 s THR 15 CO 0.04 0.43 0.30 0.12 -0.69 0.00 0.00 174.62 174.81 3kg0 s PHE 16 N 1.36 3.44 -0.17 4.92 5.36 0.72 0.06 117.98 133.68 3kg0 s PHE 16 Ca 0.04 0.58 0.01 0.00 -0.96 0.00 0.00 56.93 56.60 3kg0 s PHE 16 Cb -0.14 -2.36 0.02 0.00 -0.34 0.00 0.00 43.02 40.20 3kg0 s PHE 16 CO -0.08 0.20 -0.18 0.08 -1.46 0.00 0.00 175.22 173.78 3kg0 s VAL 17 N 0.59 1.89 -0.12 3.12 1.01 -0.35 -0.78 120.40 125.76 3kg0 s VAL 17 Ca 0.16 -0.83 -0.00 0.00 0.00 0.00 0.00 61.98 61.31 3kg0 s VAL 17 Cb -0.13 -1.72 0.02 0.00 0.00 0.00 0.00 36.38 34.55 3kg0 s VAL 17 CO 0.04 0.51 -0.09 0.21 0.00 0.00 0.00 175.10 175.77 3kg0 s ASN 18 N 1.34 2.30 -0.21 3.32 3.84 -0.33 -1.05 114.94 124.15 3kg0 s ASN 18 Ca 0.05 -0.35 -0.12 0.00 0.21 0.00 0.00 52.86 52.64 3kg0 s ASN 18 Cb -0.13 -0.93 -0.05 0.00 -0.55 0.00 0.00 41.25 39.60 3kg0 s ASN 18 CO -0.12 -0.10 0.24 -0.60 -2.79 0.00 0.00 177.10 173.73 3kg0 s ARG 19 N 1.62 4.15 -0.06 0.43 3.52 0.78 -0.51 118.95 128.89 3kg0 s ARG 19 Ca 0.04 -0.07 0.03 0.00 -0.13 0.00 0.00 55.73 55.61 3kg0 s ARG 19 Cb -0.13 -3.50 -0.02 0.00 -1.56 0.00 0.00 34.95 29.74 3kg0 s ARG 19 CO -0.08 0.11 -0.15 -0.06 -0.81 0.00 0.00 175.30 174.30 3kg0 s PHE 20 N 0.89 2.68 -0.21 5.12 0.40 0.49 -1.20 117.98 126.14 3kg0 s PHE 20 Ca 0.12 -0.27 0.00 0.00 -0.60 0.00 0.00 56.93 56.19 3kg0 s PHE 20 Cb -0.13 -1.65 0.03 0.00 0.51 0.00 0.00 43.02 41.78 3kg0 s PHE 20 CO 0.04 0.10 -0.14 0.99 0.70 0.00 0.00 175.22 176.91 3kg0 s THR 21 N -0.55 2.36 -0.08 0.64 2.01 -0.51 -1.45 115.64 118.07 3kg0 s THR 21 Ca 0.08 -1.05 -0.14 0.00 0.31 0.00 0.00 61.69 60.89 3kg0 s THR 21 Cb -0.11 -2.12 -0.05 0.00 0.01 0.00 0.00 72.50 70.23 3kg0 s THR 21 CO 0.01 0.35 0.35 -0.69 -0.69 0.00 0.00 174.62 173.96 3kg0 s VAL 22 N 1.28 5.19 -0.00 3.82 1.01 0.56 -0.86 120.40 131.39 3kg0 s VAL 22 Ca 0.01 0.69 0.00 0.00 0.00 0.00 0.00 61.98 62.69 3kg0 s VAL 22 Cb -0.15 -3.66 -0.00 0.00 0.00 0.00 0.00 36.38 32.56 3kg0 s VAL 22 CO -0.09 0.50 0.00 1.41 0.00 0.00 0.00 175.10 176.92 3kg0 n HIS 23 N 2.58 0.00 -0.64 5.22 8.25 0.10 -4.83 115.22 125.90 3kg0 n HIS 23 Ca -0.13 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.33 3kg0 n HIS 23 Cb 0.52 -0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.63 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 1.21 0.55 3.70 -1.41 0.00 -1.16 -5.05 105.19 103.04 3kg0 n GLY 24 Ca 0.00 -1.74 -0.42 0.00 0.00 0.00 0.00 46.02 43.86 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 -3.36 3.63 0.46 4.61 0.00 -1.26 -4.93 121.76 120.91 3kg0 s ALA 25 Ca 0.00 1.10 0.14 0.00 0.00 0.00 0.00 51.96 53.20 3kg0 s ALA 25 Cb 0.00 -3.60 1.08 0.00 0.00 0.00 0.00 23.12 20.60 3kg0 s ALA 25 CO 0.00 -0.84 2.04 -1.35 0.00 0.00 0.00 175.76 175.62 3kg0 h PRO 26 N 7.47 0.30 -0.63 0.00 0.11 -1.94 -1.68 132.00 135.63 3kg0 h PRO 26 Ca -0.41 -0.02 -0.06 0.00 0.11 0.00 0.00 66.00 65.62 3kg0 h PRO 26 Cb 1.20 -0.07 -0.03 0.00 0.11 0.00 0.00 31.00 32.21 3kg0 h PRO 26 CO 0.90 0.20 0.16 0.00 -0.21 0.00 0.00 178.00 179.04 3kg0 h ALA 27 N 1.79 1.09 -0.47 -0.75 0.00 -1.96 0.40 119.26 119.35 3kg0 h ALA 27 Ca 0.17 -0.23 -0.12 0.00 0.00 0.00 0.00 54.91 54.74 3kg0 h ALA 27 Cb 0.30 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 3kg0 h ALA 27 CO -0.04 0.61 -0.18 1.49 0.00 0.00 0.00 179.25 181.13 3kg0 h GLU 28 N 0.94 0.95 -0.66 0.00 4.81 -1.73 -1.83 114.58 117.06 3kg0 h GLU 28 Ca 0.20 -0.40 -0.00 0.00 -0.13 0.00 0.00 59.36 59.03 3kg0 h GLU 28 Cb 0.33 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.64 3kg0 h GLU 28 CO -0.00 1.06 0.41 0.35 -0.73 0.00 0.00 179.01 180.10 3kg0 h PHE 29 N 0.80 0.85 -0.81 0.92 3.57 -0.94 -1.31 116.94 120.02 3kg0 h PHE 29 Ca 0.11 0.00 -0.04 0.00 3.53 0.00 0.00 57.97 61.58 3kg0 h PHE 29 Cb 0.75 -0.28 -0.04 0.00 2.79 0.00 0.00 35.95 39.17 3kg0 h PHE 29 CO 0.05 0.57 0.36 0.93 -2.23 0.00 0.00 178.31 178.00 3kg0 h GLU 30 N 0.89 1.18 -0.15 1.11 5.08 -0.68 0.28 114.58 122.29 3kg0 h GLU 30 Ca 0.24 -0.19 -0.04 0.00 -1.00 0.00 0.00 59.36 58.37 3kg0 h GLU 30 Cb -0.05 -0.21 -0.00 0.00 0.50 0.00 0.00 28.75 28.99 3kg0 h GLU 30 CO -0.05 0.93 -0.06 1.03 -1.00 0.00 0.00 179.01 179.86 3kg0 h SER 31 N 1.17 0.32 -0.61 1.42 0.87 -1.07 -0.39 113.55 115.26 3kg0 h SER 31 Ca 0.28 -0.39 0.01 0.00 -1.23 0.00 0.00 61.79 60.45 3kg0 h SER 31 Cb 0.16 -0.09 -0.03 0.00 -0.44 0.00 0.00 62.40 62.00 3kg0 h SER 31 CO -0.03 0.64 0.39 0.58 -0.53 0.00 0.00 176.83 177.88 3kg0 h VAL 32 N -0.01 1.13 -0.38 2.23 2.07 -1.06 -2.30 116.25 117.93 3kg0 h VAL 32 Ca 0.04 -0.27 0.01 0.00 0.82 0.00 0.00 66.70 67.29 3kg0 h VAL 32 Cb 0.51 0.27 -0.02 0.00 -1.52 0.00 0.00 31.29 30.52 3kg0 h VAL 32 CO 0.02 0.15 0.24 0.15 0.02 0.00 0.00 177.57 178.15 3kg0 h PHE 33 N 0.80 0.45 -0.73 1.57 3.57 -0.30 -1.04 116.94 121.25 3kg0 h PHE 33 Ca 0.23 0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.83 3kg0 h PHE 33 Cb -0.06 -0.15 -0.07 0.00 2.79 0.00 0.00 35.95 38.46 3kg0 h PHE 33 CO -0.04 0.28 0.39 0.00 -2.23 0.00 0.00 178.31 176.71 3kg0 h ALA 34 N 1.15 1.02 -0.26 2.41 0.00 -0.85 0.18 119.26 122.92 3kg0 h ALA 34 Ca 0.14 0.04 -0.11 0.00 0.00 0.00 0.00 54.91 54.99 3kg0 h ALA 34 Cb -0.03 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 3kg0 h ALA 34 CO -0.05 -0.00 -0.31 0.00 0.00 0.00 0.00 179.25 178.89 3kg0 h ARG 35 N 0.66 0.54 -0.23 0.00 3.08 -1.17 0.77 114.38 118.02 3kg0 h ARG 35 Ca 0.36 -0.23 -0.03 0.00 0.07 0.00 0.00 59.98 60.14 3kg0 h ARG 35 Cb 0.35 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.37 3kg0 h ARG 35 CO -0.25 0.79 0.02 1.15 -1.07 0.00 0.00 179.97 180.61 3kg0 h THR 36 N 0.46 1.24 -0.68 2.04 2.02 -0.36 -2.18 112.91 115.45 3kg0 h THR 36 Ca 0.06 -0.81 -0.07 0.00 0.77 0.00 0.00 66.41 66.35 3kg0 h THR 36 Cb 0.78 1.32 -0.03 0.00 -1.74 0.00 0.00 68.15 68.48 3kg0 h THR 36 CO 0.06 0.26 0.15 0.00 0.37 0.00 0.00 175.52 176.36 3kg0 h ALA 37 N 0.83 0.90 -0.98 6.16 0.00 -0.50 -1.83 119.26 123.84 3kg0 h ALA 37 Ca 0.07 -0.25 0.06 0.00 0.00 0.00 0.00 54.91 54.78 3kg0 h ALA 37 Cb 0.36 -0.26 -0.06 0.00 0.00 0.00 0.00 17.79 17.82 3kg0 h ALA 37 CO 0.01 0.63 0.64 0.00 0.00 0.00 0.00 179.25 180.52 3kg0 h ALA 38 N 1.07 1.35 0.28 0.00 0.00 -0.81 0.26 119.26 121.40 3kg0 h ALA 38 Ca 0.21 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 3kg0 h ALA 38 Cb 0.39 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.87 3kg0 h ALA 38 CO 0.01 0.46 -0.14 0.35 0.00 0.00 0.00 179.25 179.92 3kg0 h PHE 39 N 1.18 -0.35 -0.53 0.00 3.04 -0.87 -2.88 116.94 116.52 3kg0 h PHE 39 Ca 0.41 -0.01 -0.04 0.00 3.98 0.00 0.00 57.97 62.32 3kg0 h PHE 39 Cb 0.12 0.12 -0.03 0.00 2.56 0.00 0.00 35.95 38.72 3kg0 h PHE 39 CO -0.01 -0.20 0.17 0.74 -2.02 0.00 0.00 178.31 177.00 3kg0 h PHE 40 N -0.40 0.79 0.00 0.41 0.04 -1.05 -2.14 116.94 114.58 3kg0 h PHE 40 Ca -0.04 -0.05 0.00 0.00 2.80 0.00 0.00 57.97 60.68 3kg0 h PHE 40 Cb 0.31 -0.24 0.00 0.00 2.20 0.00 0.00 35.95 38.22 3kg0 h PHE 40 CO -0.05 0.64 0.00 0.00 -0.60 0.00 0.00 178.31 178.30 3kg0 h ALA 41 N 1.43 1.00 -0.01 2.45 0.00 -0.30 -0.82 119.26 123.01 3kg0 h ALA 41 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.09 3kg0 h ALA 41 Cb 0.21 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.00 3kg0 h ALA 41 CO -0.01 0.00 -0.18 0.54 0.00 0.00 0.00 179.25 179.60 3kg0 n ARG 42 N -2.83 1.04 -3.10 0.00 1.74 -0.81 -4.90 116.66 107.80 3kg0 n ARG 42 Ca -0.02 -0.59 -0.37 0.00 -0.77 0.00 0.00 57.85 56.10 3kg0 n ARG 42 Cb 0.11 -1.49 -0.06 0.00 -1.02 0.00 0.00 32.46 30.00 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 -2.37 4.30 0.26 5.56 -1.52 -0.32 -5.03 119.66 120.55 3kg0 s GLN 43 Ca 0.28 0.90 -0.31 0.00 -1.95 0.00 0.00 55.36 54.29 3kg0 s GLN 43 Cb 0.20 -2.99 -0.13 0.00 -0.22 0.00 0.00 33.01 29.87 3kg0 s GLN 43 CO 0.47 0.45 1.40 -2.30 -0.25 0.00 0.00 175.29 175.06 3kg0 n PRO 44 N 0.99 2.08 -0.41 2.91 -0.02 -1.26 -2.55 135.00 136.73 3kg0 n PRO 44 Ca -0.04 0.74 0.00 0.00 -2.02 0.00 0.00 63.50 62.18 3kg0 n PRO 44 Cb 0.51 -2.39 0.00 0.00 -0.02 0.00 0.00 33.50 31.60 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 1.95 0.81 3.71 -1.23 0.00 -1.26 -4.78 105.19 104.38 3kg0 n GLY 45 Ca 0.10 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.70 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 -2.88 3.42 -0.14 1.61 5.36 -1.06 -0.32 117.98 123.98 3kg0 s PHE 46 Ca 0.00 1.33 -0.14 0.00 -0.96 0.00 0.00 56.93 57.15 3kg0 s PHE 46 Cb 0.00 -3.39 -0.05 0.00 -0.34 0.00 0.00 43.02 39.24 3kg0 s PHE 46 CO 0.00 -1.16 -0.28 0.28 -1.46 0.00 0.00 175.22 172.60 3kg0 n VAL 47 N 4.04 1.23 -3.62 3.12 0.31 0.29 -4.90 118.33 118.80 3kg0 n VAL 47 Ca 0.09 0.21 -0.07 0.00 -0.01 0.00 0.00 64.34 64.56 3kg0 n VAL 47 Cb 0.47 -2.17 -0.02 0.00 -0.91 0.00 0.00 33.84 31.21 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 -2.55 1.06 0.09 5.55 1.70 -1.08 -4.99 118.95 118.74 3kg0 s ARG 48 Ca -0.23 -0.50 -0.05 0.00 -0.47 0.00 0.00 55.73 54.49 3kg0 s ARG 48 Cb 0.03 0.42 -0.02 0.00 -0.57 0.00 0.00 34.95 34.81 3kg0 s ARG 48 CO 0.34 -0.48 0.10 -3.38 -1.08 0.00 0.00 175.30 170.81 3kg0 s HIS 49 N -3.28 0.43 -0.04 5.89 -3.43 -1.26 0.57 115.29 114.17 3kg0 s HIS 49 Ca 0.08 -0.88 -0.00 0.00 -0.80 0.00 0.00 55.06 53.45 3kg0 s HIS 49 Cb -0.01 -0.24 0.03 0.00 -1.43 0.00 0.00 32.58 30.92 3kg0 s HIS 49 CO -0.04 -0.51 0.01 0.99 -2.00 0.00 0.00 174.74 173.20 3kg0 s THR 50 N -3.93 0.16 -0.27 -5.38 2.01 0.26 -4.99 115.64 103.50 3kg0 s THR 50 Ca 0.10 0.15 -0.13 0.00 0.31 0.00 0.00 61.69 62.13 3kg0 s THR 50 Cb 0.06 -0.29 -0.04 0.00 0.01 0.00 0.00 72.50 72.24 3kg0 s THR 50 CO -0.07 0.17 0.27 -0.22 -0.69 0.00 0.00 174.62 174.08 3kg0 s LEU 51 N 1.37 4.04 -0.06 4.42 2.96 -1.26 -1.02 118.68 129.13 3kg0 s LEU 51 Ca -0.05 0.14 -0.02 0.00 -0.22 0.00 0.00 54.13 53.98 3kg0 s LEU 51 Cb -0.13 -2.26 -0.04 0.00 0.50 0.00 0.00 46.19 44.26 3kg0 s LEU 51 CO -0.03 -0.10 0.05 -0.76 -1.32 0.00 0.00 176.35 174.20 3kg0 s LEU 52 N 1.84 3.83 -0.09 -0.68 1.43 0.88 -4.98 118.68 120.90 3kg0 s LEU 52 Ca 0.11 0.20 0.02 0.00 -1.03 0.00 0.00 54.13 53.43 3kg0 s LEU 52 Cb -0.16 -2.01 -0.02 0.00 0.03 0.00 0.00 46.19 44.03 3kg0 s LEU 52 CO 0.10 0.35 -0.15 -0.60 0.23 0.00 0.00 176.35 176.28 3kg0 s ARG 53 N -1.20 2.98 0.32 1.70 3.52 -1.26 -0.92 118.95 124.08 3kg0 s ARG 53 Ca 0.17 -0.72 -0.29 0.00 -0.13 0.00 0.00 55.73 54.76 3kg0 s ARG 53 Cb -0.12 -2.48 -0.10 0.00 -1.56 0.00 0.00 34.95 30.69 3kg0 s ARG 53 CO 0.06 0.37 1.40 -2.00 -0.81 0.00 0.00 175.30 174.33 3kg0 s GLU 54 N -0.08 4.26 0.24 5.12 2.12 0.48 -4.94 118.70 125.91 3kg0 s GLU 54 Ca -0.03 2.34 0.01 0.00 0.36 0.00 0.00 54.97 57.66 3kg0 s GLU 54 Cb -0.14 -3.06 0.29 0.00 0.26 0.00 0.00 34.13 31.48 3kg0 s GLU 54 CO 0.04 -0.35 1.62 0.00 -0.54 0.00 0.00 175.26 176.03 3kg0 h ARG 55 N 3.83 0.44 -0.64 4.30 3.08 -1.99 -3.26 114.38 120.14 3kg0 h ARG 55 Ca -0.48 -0.23 0.00 0.00 0.07 0.00 0.00 59.98 59.34 3kg0 h ARG 55 Cb 1.23 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.28 3kg0 h ARG 55 CO 0.69 0.79 0.00 -0.40 -1.07 0.00 0.00 179.97 179.98 3kg0 n ASP 56 N -4.02 3.76 -4.01 7.04 5.68 -1.26 -4.88 116.55 118.87 3kg0 n ASP 56 Ca -0.02 -2.03 -0.15 0.00 -0.50 0.00 0.00 54.79 52.10 3kg0 n ASP 56 Cb 0.51 -0.44 -0.13 0.00 -1.14 0.00 0.00 41.12 39.92 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 -1.05 0.50 0.00 0.11 1.02 -1.23 -5.05 119.74 114.04 3kg0 s LYS 57 Ca 0.43 -0.45 0.25 0.00 0.02 0.00 0.00 55.97 56.22 3kg0 s LYS 57 Cb 0.23 -0.40 0.58 0.00 -0.52 0.00 0.00 37.83 37.72 3kg0 s LYS 57 CO 0.29 0.09 1.46 -0.40 -0.92 0.00 0.00 175.35 175.87 3kg0 n ASP 58 N 2.29 0.70 -0.16 2.83 5.75 -1.26 -4.30 116.55 122.39 3kg0 n ASP 58 Ca -0.17 -0.49 0.04 0.00 -0.01 0.00 0.00 54.79 54.15 3kg0 n ASP 58 Cb 0.57 0.22 0.05 0.00 -1.03 0.00 0.00 41.12 40.93 3kg0 n ASP 58 CO 0.00 0.00 0.00 -0.46 -0.11 0.00 0.00 177.20 176.63 3kg0 n ASN 59 N -1.19 1.31 -4.33 -1.12 6.94 -1.26 -4.82 115.26 110.78 3kg0 n ASN 59 Ca 0.08 -2.27 -0.35 0.00 -0.02 0.00 0.00 54.58 52.02 3kg0 n ASN 59 Cb 0.34 -0.22 -0.14 0.00 -2.36 0.00 0.00 39.78 37.40 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 -1.57 4.28 0.05 0.53 0.15 -1.26 -0.32 113.70 115.55 3kg0 s SER 60 Ca 0.12 -0.36 0.04 0.00 0.70 0.00 0.00 55.95 56.45 3kg0 s SER 60 Cb 0.11 -1.72 -0.02 0.00 -1.71 0.00 0.00 66.02 62.67 3kg0 s SER 60 CO 0.01 0.03 -0.12 -0.31 1.20 0.00 0.00 173.24 174.05 3kg0 s TYR 61 N 1.19 1.00 -0.10 3.44 1.51 -0.53 -0.39 117.35 123.47 3kg0 s TYR 61 Ca 0.02 -0.42 0.00 0.00 -1.01 0.00 0.00 57.07 55.67 3kg0 s TYR 61 Cb -0.14 -0.58 0.02 0.00 -0.11 0.00 0.00 41.96 41.15 3kg0 s TYR 61 CO -0.02 0.00 -0.09 0.08 -1.11 0.00 0.00 175.55 174.41 3kg0 s VAL 62 N -1.11 1.10 -0.09 0.71 1.01 -0.10 -0.38 120.40 121.54 3kg0 s VAL 62 Ca -0.03 -0.37 -0.11 0.00 0.00 0.00 0.00 61.98 61.47 3kg0 s VAL 62 Cb -0.09 -1.08 -0.05 0.00 0.00 0.00 0.00 36.38 35.16 3kg0 s VAL 62 CO 0.01 0.37 0.26 0.21 0.00 0.00 0.00 175.10 175.95 3kg0 s ASN 63 N 1.42 6.52 -0.20 3.32 3.04 0.34 -0.08 114.94 129.30 3kg0 s ASN 63 Ca -0.00 0.62 0.01 0.00 0.04 0.00 0.00 52.86 53.54 3kg0 s ASN 63 Cb -0.13 -2.15 0.03 0.00 -1.54 0.00 0.00 41.25 37.45 3kg0 s ASN 63 CO -0.05 0.31 -0.18 -0.63 -3.04 0.00 0.00 177.10 173.51 3kg0 s ILE 64 N -0.67 2.09 -0.08 -5.21 1.01 -0.19 -1.19 121.20 116.96 3kg0 s ILE 64 Ca 0.18 -1.11 0.02 0.00 0.00 0.00 0.00 60.65 59.74 3kg0 s ILE 64 Cb -0.14 -1.96 0.01 0.00 0.01 0.00 0.00 42.46 40.38 3kg0 s ILE 64 CO 0.07 0.40 -0.14 0.00 0.00 0.00 0.00 174.94 175.27 3kg0 s ALA 65 N 1.24 1.41 -0.13 9.38 0.00 0.04 -0.57 121.76 133.13 3kg0 s ALA 65 Ca 0.02 -0.51 -0.03 0.00 0.00 0.00 0.00 51.96 51.43 3kg0 s ALA 65 Cb -0.15 -0.63 -0.03 0.00 0.00 0.00 0.00 23.12 22.31 3kg0 s ALA 65 CO -0.11 0.09 -0.02 0.08 0.00 0.00 0.00 175.76 175.81 3kg0 s VAL 66 N 0.71 4.11 0.07 0.00 1.01 0.19 -0.20 120.40 126.29 3kg0 s VAL 66 Ca -0.13 -0.30 0.06 0.00 0.00 0.00 0.00 61.98 61.60 3kg0 s VAL 66 Cb -0.16 -2.77 -0.03 0.00 0.00 0.00 0.00 36.38 33.42 3kg0 s VAL 66 CO 0.03 0.53 -0.15 0.26 0.00 0.00 0.00 175.10 175.77 3kg0 s TRP 67 N -0.13 1.31 0.44 5.22 0.52 -0.17 -0.55 118.94 125.59 3kg0 s TRP 67 Ca 0.04 -0.43 0.11 0.00 0.02 0.00 0.00 56.10 55.84 3kg0 s TRP 67 Cb -0.13 -0.74 1.01 0.00 -1.15 0.00 0.00 33.47 32.45 3kg0 s TRP 67 CO 0.02 0.07 2.06 1.79 0.02 0.00 0.00 176.95 180.91 3kg0 h THR 68 N 4.31 1.02 -2.47 2.01 1.35 -0.97 -0.75 112.91 117.41 3kg0 h THR 68 Ca -0.41 -0.13 0.11 0.00 -0.55 0.00 0.00 66.41 65.43 3kg0 h THR 68 Cb 1.19 0.60 -0.12 0.00 -1.73 0.00 0.00 68.15 68.09 3kg0 h THR 68 CO 0.41 0.07 0.43 1.51 -0.25 0.00 0.00 175.52 177.68 3kg0 s ASP 69 N -6.64 -0.33 0.37 5.36 -4.77 -1.26 -3.21 116.67 106.19 3kg0 s ASP 69 Ca -0.07 -0.18 0.08 0.00 -3.30 0.00 0.00 52.55 49.08 3kg0 s ASP 69 Cb 0.18 0.48 0.73 0.00 -1.09 0.00 0.00 42.92 43.22 3kg0 s ASP 69 CO 0.72 -0.83 1.89 -0.74 0.70 0.00 0.00 175.17 176.92 3kg0 h HIS 70 N 2.00 0.31 -0.53 2.11 -0.00 -1.87 -2.90 115.15 114.27 3kg0 h HIS 70 Ca -0.24 -0.04 -0.03 0.00 -0.00 0.00 0.00 60.37 60.06 3kg0 h HIS 70 Cb 1.25 -0.09 -0.02 0.00 -0.00 0.00 0.00 27.41 28.55 3kg0 h HIS 70 CO 0.31 0.42 0.20 -0.44 -0.00 0.00 0.00 177.93 178.42 3kg0 h ASP 71 N 0.28 0.73 -0.64 3.26 3.32 -1.97 0.38 116.42 121.78 3kg0 h ASP 71 Ca 0.06 -0.18 0.04 0.00 0.02 0.00 0.00 57.03 56.97 3kg0 h ASP 71 Cb 0.40 -0.19 -0.05 0.00 0.22 0.00 0.00 39.33 39.71 3kg0 h ASP 71 CO 0.02 0.71 0.37 0.00 -1.72 0.00 0.00 179.24 178.63 3kg0 h ALA 72 N 1.05 0.84 0.27 3.45 0.00 -1.85 0.60 119.26 123.62 3kg0 h ALA 72 Ca 0.17 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 3kg0 h ALA 72 Cb 0.21 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.85 3kg0 h ALA 72 CO -0.01 0.08 -0.13 0.35 0.00 0.00 0.00 179.25 179.54 3kg0 h PHE 73 N 0.71 -0.33 -0.96 0.00 3.57 -1.29 -1.89 116.94 116.75 3kg0 h PHE 73 Ca 0.27 -0.01 0.11 0.00 3.53 0.00 0.00 57.97 61.87 3kg0 h PHE 73 Cb 0.10 0.11 -0.08 0.00 2.79 0.00 0.00 35.95 38.87 3kg0 h PHE 73 CO -0.07 -0.11 0.59 0.00 -2.23 0.00 0.00 178.31 176.50 3kg0 h ARG 74 N -0.50 0.94 -0.46 1.11 3.08 -0.78 -1.59 114.38 116.17 3kg0 h ARG 74 Ca -0.04 -0.06 -0.00 0.00 0.07 0.00 0.00 59.98 59.95 3kg0 h ARG 74 Cb 0.38 -0.21 -0.02 0.00 0.08 0.00 0.00 29.97 30.19 3kg0 h ARG 74 CO 0.06 0.62 0.28 0.00 -1.07 0.00 0.00 179.97 179.86 3kg0 h ARG 75 N 0.97 0.63 -0.36 0.04 3.08 -0.75 -2.33 114.38 115.65 3kg0 h ARG 75 Ca 0.47 -0.06 -0.03 0.00 0.07 0.00 0.00 59.98 60.43 3kg0 h ARG 75 Cb 0.42 -0.13 -0.02 0.00 0.08 0.00 0.00 29.97 30.32 3kg0 h ARG 75 CO -0.25 0.46 0.10 0.00 -1.07 0.00 0.00 179.97 179.21 3kg0 h ALA 76 N 1.13 0.48 -0.07 0.04 0.00 -0.48 -2.38 119.26 117.99 3kg0 h ALA 76 Ca 0.17 -0.18 0.02 0.00 0.00 0.00 0.00 54.91 54.92 3kg0 h ALA 76 Cb -0.01 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.64 3kg0 h ALA 76 CO -0.03 0.14 0.07 -0.07 0.00 0.00 0.00 179.25 179.35 3kg0 h LEU 77 N 0.44 0.00 0.00 0.00 3.38 -1.20 -2.17 115.31 115.75 3kg0 h LEU 77 Ca 0.12 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.09 3kg0 h LEU 77 Cb 0.29 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.04 3kg0 h LEU 77 CO -0.00 0.00 -0.37 0.00 0.09 0.00 0.00 178.44 178.16 3kg0 n ALA 78 N -2.38 2.98 -1.79 1.53 0.00 -0.89 -4.89 120.51 115.08 3kg0 n ALA 78 Ca -0.01 -0.23 -0.41 0.00 0.00 0.00 0.00 53.44 52.78 3kg0 n ALA 78 Cb 0.17 -1.25 -0.01 0.00 0.00 0.00 0.00 19.45 18.35 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 -3.06 4.25 0.45 0.00 -1.52 -0.82 -4.91 119.66 114.06 3kg0 s GLN 79 Ca 0.10 2.36 0.17 0.00 -1.95 0.00 0.00 55.36 56.04 3kg0 s GLN 79 Cb 0.16 -3.04 1.06 0.00 -0.22 0.00 0.00 33.01 30.97 3kg0 s GLN 79 CO 0.66 -0.35 1.99 -1.35 -0.25 0.00 0.00 175.29 175.99 3kg0 h PRO 80 N 3.50 0.00 0.00 2.91 0.11 -1.90 -2.15 132.00 134.46 3kg0 h PRO 80 Ca -0.49 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.62 3kg0 h PRO 80 Cb 1.23 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.34 3kg0 h PRO 80 CO 0.67 0.20 0.00 0.78 -0.21 0.00 0.00 178.00 179.44 3kg0 h GLY 81 N 0.69 0.00 1.87 -0.55 0.00 -1.94 -1.77 103.07 101.37 3kg0 h GLY 81 Ca -0.00 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 47.26 3kg0 h GLY 81 CO 0.03 0.00 -0.25 -2.75 0.00 0.00 0.00 176.54 173.56 3kg0 h PHE 82 N 0.00 0.17 -0.67 5.60 3.57 -1.68 -3.38 116.94 120.55 3kg0 h PHE 82 Ca 0.00 -0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.49 3kg0 h PHE 82 Cb 0.10 -0.04 -0.04 0.00 2.79 0.00 0.00 35.95 38.76 3kg0 h PHE 82 CO 0.00 0.40 0.43 -0.07 -2.23 0.00 0.00 178.31 176.85 3kg0 h LEU 83 N 0.14 0.72 -1.43 0.59 3.38 -1.49 -0.43 115.31 116.79 3kg0 h LEU 83 Ca 0.02 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 3kg0 h LEU 83 Cb 0.53 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 3kg0 h LEU 83 CO 0.04 0.51 -0.05 -0.65 0.09 0.00 0.00 178.44 178.38 3kg0 h PRO 84 N 0.86 0.31 -0.16 1.13 0.11 -1.79 -0.45 132.00 132.00 3kg0 h PRO 84 Ca 0.26 -0.06 -0.08 0.00 0.11 0.00 0.00 66.00 66.23 3kg0 h PRO 84 Cb -0.03 -0.05 -0.00 0.00 0.11 0.00 0.00 31.00 31.03 3kg0 h PRO 84 CO -0.09 0.38 -0.23 0.45 -0.21 0.00 0.00 178.00 178.30 3kg0 h HIS 85 N 0.30 0.54 -0.53 0.65 3.86 -1.50 -2.17 115.15 116.29 3kg0 h HIS 85 Ca 0.07 -0.18 0.03 0.00 -1.16 0.00 0.00 60.37 59.13 3kg0 h HIS 85 Cb 0.29 -0.11 -0.04 0.00 1.06 0.00 0.00 27.41 28.61 3kg0 h HIS 85 CO 0.01 0.86 0.31 0.00 0.86 0.00 0.00 177.93 179.96 3kg0 h ALA 86 N 0.59 0.68 -0.39 2.45 0.00 -0.88 -0.69 119.26 121.02 3kg0 h ALA 86 Ca 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.93 3kg0 h ALA 86 Cb 0.80 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.43 3kg0 h ALA 86 CO 0.05 0.00 0.25 1.15 0.00 0.00 0.00 179.25 180.71 3kg0 h THR 87 N 0.61 1.11 -0.81 0.00 2.02 -1.06 -0.56 112.91 114.22 3kg0 h THR 87 Ca 0.22 -0.20 -0.01 0.00 0.77 0.00 0.00 66.41 67.19 3kg0 h THR 87 Cb 0.05 0.54 -0.04 0.00 -1.74 0.00 0.00 68.15 66.97 3kg0 h THR 87 CO -0.11 0.10 0.47 0.00 0.37 0.00 0.00 175.52 176.35 3kg0 h ALA 88 N 1.13 1.03 -0.45 6.16 0.00 -1.08 -2.66 119.26 123.39 3kg0 h ALA 88 Ca 0.14 -0.10 -0.11 0.00 0.00 0.00 0.00 54.91 54.84 3kg0 h ALA 88 Cb -0.05 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.40 3kg0 h ALA 88 CO -0.03 0.51 -0.15 -0.07 0.00 0.00 0.00 179.25 179.51 3kg0 h LEU 89 N 1.11 0.87 -1.54 0.00 3.38 -0.83 -2.95 115.31 115.35 3kg0 h LEU 89 Ca 0.29 -0.29 -0.04 0.00 0.09 0.00 0.00 57.88 57.93 3kg0 h LEU 89 Cb -0.02 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.49 3kg0 h LEU 89 CO -0.05 1.02 -0.08 0.03 0.09 0.00 0.00 178.44 179.45 3kg0 h ARG 90 N 0.77 0.20 0.00 1.13 3.08 -0.89 -0.80 114.38 117.87 3kg0 h ARG 90 Ca 0.12 -0.04 -0.06 0.00 0.07 0.00 0.00 59.98 60.07 3kg0 h ARG 90 Cb 0.68 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.69 3kg0 h ARG 90 CO 0.05 0.29 -0.27 0.00 -1.07 0.00 0.00 179.97 178.97 3kg0 h ALA 91 N 1.73 0.87 0.00 0.04 0.00 -1.31 -3.35 119.26 117.24 3kg0 h ALA 91 Ca 0.04 -0.25 -0.02 0.00 0.00 0.00 0.00 54.91 54.68 3kg0 h ALA 91 Cb 0.27 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.01 3kg0 h ALA 91 CO 0.01 0.34 -1.76 1.28 0.00 0.00 0.00 179.25 179.13 3kg0 n LEU 92 N -3.23 0.00 -3.73 0.00 4.77 -0.88 -4.78 117.00 109.15 3kg0 n LEU 92 Ca 0.02 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.89 3kg0 n LEU 92 Cb 0.58 0.03 -0.07 0.00 -2.33 0.00 0.00 43.42 41.63 3kg0 n LEU 92 CO 0.36 0.03 0.05 -0.94 -1.33 0.00 0.00 177.39 175.57 3kg0 s SER 93 N -3.93 -0.13 0.36 -1.43 1.04 -0.36 0.01 113.70 109.26 3kg0 s SER 93 Ca -0.06 -0.27 0.02 0.00 0.48 0.00 0.00 55.95 56.13 3kg0 s SER 93 Cb 0.10 0.39 -0.02 0.00 0.10 0.00 0.00 66.02 66.59 3kg0 s SER 93 CO 0.66 -0.69 0.54 0.42 0.98 0.00 0.00 173.24 175.15 3kg0 s THR 94 N -3.03 4.63 0.00 2.02 -4.23 -0.04 -4.57 115.64 110.42 3kg0 s THR 94 Ca -0.02 -0.64 -0.18 0.00 -1.18 0.00 0.00 61.69 59.67 3kg0 s THR 94 Cb 0.01 -3.67 0.03 0.00 1.34 0.00 0.00 72.50 70.21 3kg0 s THR 94 CO -0.06 -0.39 0.40 -0.94 -0.54 0.00 0.00 174.62 173.08 3kg0 s SER 95 N -4.10 -0.29 -0.02 3.99 1.04 -1.26 -1.42 113.70 111.63 3kg0 s SER 95 Ca 0.42 0.13 -0.02 0.00 0.48 0.00 0.00 55.95 56.96 3kg0 s SER 95 Cb -0.10 0.39 0.01 0.00 0.10 0.00 0.00 66.02 66.42 3kg0 s SER 95 CO 0.35 -0.56 0.06 -1.61 0.98 0.00 0.00 173.24 172.46 3kg0 s GLU 96 N -1.79 0.07 0.14 4.02 2.02 -0.34 -4.99 118.70 117.83 3kg0 s GLU 96 Ca -0.10 0.09 0.01 0.00 0.02 0.00 0.00 54.97 54.99 3kg0 s GLU 96 Cb -0.03 0.03 -0.04 0.00 0.10 0.00 0.00 34.13 34.19 3kg0 s GLU 96 CO 0.02 -0.01 -0.01 -3.38 0.02 0.00 0.00 175.26 171.90 3kg0 s HIS 97 N 0.05 1.00 0.07 1.61 -3.43 -1.26 -0.16 115.29 113.18 3kg0 s HIS 97 Ca -0.00 -1.04 -0.13 0.00 -0.80 0.00 0.00 55.06 53.09 3kg0 s HIS 97 Cb -0.01 -0.58 0.02 0.00 -1.43 0.00 0.00 32.58 30.58 3kg0 s HIS 97 CO 0.00 -0.27 0.30 0.20 -2.00 0.00 0.00 174.74 172.97 3kg0 s GLY 98 N -3.09 -0.10 -0.14 -1.38 0.00 -0.21 -5.01 107.32 97.38 3kg0 s GLY 98 Ca 0.19 -0.16 -0.02 0.00 0.00 0.00 0.00 44.72 44.74 3kg0 s GLY 98 CO 0.00 -0.38 -0.09 1.08 0.00 0.00 0.00 173.10 173.72 3kg0 s LEU 99 N -2.42 2.96 0.27 0.66 1.43 -1.26 -1.21 118.68 119.11 3kg0 s LEU 99 Ca -0.01 -0.23 0.03 0.00 -1.03 0.00 0.00 54.13 52.89 3kg0 s LEU 99 Cb 0.01 -1.69 -0.06 0.00 0.03 0.00 0.00 46.19 44.49 3kg0 s LEU 99 CO -0.07 0.18 0.05 -0.36 0.23 0.00 0.00 176.35 176.38 3kg0 s PHE 100 N 0.28 1.68 -0.09 0.29 0.40 0.11 -4.98 117.98 115.67 3kg0 s PHE 100 Ca -0.07 -1.03 0.02 0.00 -0.60 0.00 0.00 56.93 55.25 3kg0 s PHE 100 Cb -0.15 -1.02 0.01 0.00 0.51 0.00 0.00 43.02 42.37 3kg0 s PHE 100 CO 0.04 -0.14 -0.14 0.95 0.70 0.00 0.00 175.22 176.64 3kg0 s THR 101 N -3.51 1.31 0.13 0.64 -4.23 -1.26 -0.32 115.64 108.40 3kg0 s THR 101 Ca 0.35 -0.55 -0.30 0.00 -1.18 0.00 0.00 61.69 60.00 3kg0 s THR 101 Cb 0.08 -1.20 -0.07 0.00 1.34 0.00 0.00 72.50 72.64 3kg0 s THR 101 CO 0.13 0.40 1.23 0.00 -0.54 0.00 0.00 174.62 175.84 3kg0 s ALA 102 N 0.85 3.45 -0.00 3.99 0.00 -1.26 -4.93 121.76 123.86 3kg0 s ALA 102 Ca -0.10 0.95 0.01 0.00 0.00 0.00 0.00 51.96 52.81 3kg0 s ALA 102 Cb -0.15 -3.45 -0.01 0.00 0.00 0.00 0.00 23.12 19.51 3kg0 s ALA 102 CO 0.01 -0.43 0.01 0.54 0.00 0.00 0.00 175.76 175.89 3kg0 n ARG 103 N 3.19 1.98 -3.86 0.00 5.12 -1.26 -5.04 116.66 116.80 3kg0 n ARG 103 Ca 0.07 -0.00 -0.12 0.00 -1.93 0.00 0.00 57.85 55.87 3kg0 n ARG 103 Cb 0.45 -1.02 -0.11 0.00 -1.16 0.00 0.00 32.46 30.62 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 -2.03 0.35 -0.09 5.56 -0.21 -1.26 -5.17 119.66 116.81 3kg0 s GLN 104 Ca -0.00 -0.16 -0.13 0.00 0.02 0.00 0.00 55.36 55.08 3kg0 s GLN 104 Cb 0.00 0.15 0.03 0.00 1.00 0.00 0.00 33.01 34.19 3kg0 s GLN 104 CO 0.03 -0.07 0.34 -0.08 -2.12 0.00 0.00 175.29 173.39 3kg0 s THR 105 N -0.78 0.02 0.02 -0.19 -1.32 -1.26 -5.17 115.64 106.97 3kg0 s THR 105 Ca -0.09 -0.17 0.01 0.00 -1.21 0.00 0.00 61.69 60.23 3kg0 s THR 105 Cb -0.05 -0.54 -0.02 0.00 -1.51 0.00 0.00 72.50 70.38 3kg0 s THR 105 CO 0.01 -0.09 -0.05 -0.76 -2.21 0.00 0.00 174.62 171.51 3kg0 s LEU 106 N -0.37 2.18 0.00 9.08 1.43 -1.26 -4.60 118.68 125.15 3kg0 s LEU 106 Ca -0.05 -0.40 -0.15 0.00 -1.03 0.00 0.00 54.13 52.50 3kg0 s LEU 106 Cb -0.03 -0.09 0.21 0.00 0.03 0.00 0.00 46.19 46.31 3kg0 s LEU 106 CO 0.02 -0.17 1.21 -0.81 0.23 0.00 0.00 176.35 176.83 3kg0 n PRO 107 N 1.92 -1.25 -0.75 1.29 -0.04 -1.26 -5.33 135.00 129.59 3kg0 n PRO 107 Ca -0.20 -1.87 0.00 0.00 -0.04 0.00 0.00 63.50 61.39 3kg0 n PRO 107 Cb 0.56 -1.26 0.00 0.00 -0.04 0.00 0.00 33.50 32.76 3kg0 n PRO 107 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55