#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kg1 n ASP 12 N 0.00 1.20 -4.76 0.00 9.92 -1.26 -5.01 116.55 116.63 3kg1 n ASP 12 Ca 0.00 -2.01 -0.40 0.00 -0.53 0.00 0.00 54.79 51.86 3kg1 n ASP 12 Cb 0.00 -0.16 -0.06 0.00 -0.64 0.00 0.00 41.12 40.27 3kg1 n ASP 12 CO 0.00 0.00 0.00 -1.83 0.13 0.00 0.00 177.20 175.50 3kg1 s GLU 13 N -1.70 4.64 0.15 -1.24 -1.05 -1.05 -4.08 118.70 114.37 3kg1 s GLU 13 Ca 0.15 1.25 0.05 0.00 -0.15 0.00 0.00 54.97 56.26 3kg1 s GLU 13 Cb 0.08 -3.28 -0.04 0.00 -0.44 0.00 0.00 34.13 30.44 3kg1 s GLU 13 CO 0.10 0.51 0.14 0.14 0.95 0.00 0.00 175.26 177.09 3kg1 s VAL 14 N -0.97 4.55 -0.16 1.83 -7.23 -0.60 -4.43 120.40 113.39 3kg1 s VAL 14 Ca 0.38 -1.02 -0.00 0.00 -1.81 0.00 0.00 61.98 59.53 3kg1 s VAL 14 Cb -0.24 -3.31 0.04 0.00 0.56 0.00 0.00 36.38 33.43 3kg1 s VAL 14 CO 0.28 -0.08 -0.07 -0.89 -0.31 0.00 0.00 175.10 174.02 3kg1 s THR 15 N -1.71 1.21 -0.23 5.32 2.01 -0.46 -0.73 115.64 121.05 3kg1 s THR 15 Ca 0.31 -0.60 -0.24 0.00 0.31 0.00 0.00 61.69 61.47 3kg1 s THR 15 Cb -0.10 -1.31 -0.01 0.00 0.01 0.00 0.00 72.50 71.09 3kg1 s THR 15 CO 0.24 0.22 0.79 0.12 -0.69 0.00 0.00 174.62 175.30 3kg1 s PHE 16 N 1.60 3.33 -0.17 4.92 5.36 0.12 -0.66 117.98 132.49 3kg1 s PHE 16 Ca 0.02 1.10 -0.02 0.00 -0.96 0.00 0.00 56.93 57.07 3kg1 s PHE 16 Cb -0.14 -3.00 -0.01 0.00 -0.34 0.00 0.00 43.02 39.52 3kg1 s PHE 16 CO -0.08 -0.35 -0.08 0.08 -1.46 0.00 0.00 175.22 173.33 3kg1 s VAL 17 N 2.61 3.31 -0.20 3.12 1.01 -0.23 -0.69 120.40 129.33 3kg1 s VAL 17 Ca 0.34 -0.55 -0.01 0.00 0.00 0.00 0.00 61.98 61.77 3kg1 s VAL 17 Cb -0.16 -2.44 0.05 0.00 0.00 0.00 0.00 36.38 33.83 3kg1 s VAL 17 CO 0.09 0.49 -0.03 0.21 0.00 0.00 0.00 175.10 175.85 3kg1 s ASN 18 N 0.74 3.27 -0.27 3.32 3.84 -0.45 -0.95 114.94 124.44 3kg1 s ASN 18 Ca -0.04 -0.91 -0.21 0.00 0.21 0.00 0.00 52.86 51.91 3kg1 s ASN 18 Cb -0.15 -0.95 -0.01 0.00 -0.55 0.00 0.00 41.25 39.59 3kg1 s ASN 18 CO 0.02 -0.23 0.65 -0.60 -2.79 0.00 0.00 177.10 174.14 3kg1 s ARG 19 N 1.59 4.05 -0.19 0.43 3.52 0.16 -0.95 118.95 127.56 3kg1 s ARG 19 Ca -0.02 0.51 -0.07 0.00 -0.13 0.00 0.00 55.73 56.02 3kg1 s ARG 19 Cb -0.17 -3.67 -0.03 0.00 -1.56 0.00 0.00 34.95 29.51 3kg1 s ARG 19 CO -0.07 -0.47 0.04 -0.06 -0.81 0.00 0.00 175.30 173.93 3kg1 s PHE 20 N 2.57 3.15 -0.44 5.12 0.40 0.42 -1.59 117.98 127.61 3kg1 s PHE 20 Ca 0.27 -0.14 -0.14 0.00 -0.60 0.00 0.00 56.93 56.31 3kg1 s PHE 20 Cb -0.15 -2.10 0.06 0.00 0.51 0.00 0.00 43.02 41.34 3kg1 s PHE 20 CO 0.09 -0.03 0.34 0.99 0.70 0.00 0.00 175.22 177.32 3kg1 s THR 21 N 0.71 5.09 -0.04 0.64 2.01 -0.19 -1.42 115.64 122.43 3kg1 s THR 21 Ca 0.02 -0.99 -0.27 0.00 0.31 0.00 0.00 61.69 60.77 3kg1 s THR 21 Cb -0.14 -3.98 -0.03 0.00 0.01 0.00 0.00 72.50 68.36 3kg1 s THR 21 CO 0.02 -0.48 0.86 -0.69 -0.69 0.00 0.00 174.62 173.64 3kg1 s VAL 22 N 1.62 4.94 -0.20 3.82 1.01 -0.43 -1.79 120.40 129.36 3kg1 s VAL 22 Ca 0.04 1.78 0.13 0.00 0.00 0.00 0.00 61.98 63.93 3kg1 s VAL 22 Cb -0.22 -4.19 -0.21 0.00 0.00 0.00 0.00 36.38 31.75 3kg1 s VAL 22 CO 0.07 0.18 -0.01 1.41 0.00 0.00 0.00 175.10 176.75 3kg1 n HIS 23 N 3.98 0.00 -0.21 5.22 8.25 -1.01 -4.75 115.22 126.71 3kg1 n HIS 23 Ca 0.03 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.49 3kg1 n HIS 23 Cb 0.51 -0.94 0.00 0.00 1.12 0.00 0.00 29.99 30.68 3kg1 n HIS 23 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kg1 n GLY 24 N 1.97 1.62 3.68 -1.41 0.00 -1.26 -5.03 105.19 104.77 3kg1 n GLY 24 Ca -0.34 -1.68 -0.42 0.00 0.00 0.00 0.00 46.02 43.57 3kg1 n GLY 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kg1 s ALA 25 N -3.28 3.54 0.33 4.61 0.00 -1.26 -4.94 121.76 120.76 3kg1 s ALA 25 Ca 0.00 0.58 0.04 0.00 0.00 0.00 0.00 51.96 52.58 3kg1 s ALA 25 Cb 0.00 -3.54 0.65 0.00 0.00 0.00 0.00 23.12 20.23 3kg1 s ALA 25 CO 0.00 -0.86 1.93 -1.35 0.00 0.00 0.00 175.76 175.48 3kg1 h PRO 26 N 7.63 0.85 -0.23 0.00 0.11 -1.95 -2.01 132.00 136.40 3kg1 h PRO 26 Ca -0.32 -0.05 0.06 0.00 0.11 0.00 0.00 66.00 65.79 3kg1 h PRO 26 Cb 1.15 -0.19 -0.06 0.00 0.11 0.00 0.00 31.00 32.00 3kg1 h PRO 26 CO 0.90 0.56 -0.17 0.00 -0.21 0.00 0.00 178.00 179.09 3kg1 h ALA 27 N 1.56 -0.00 -0.94 -0.75 0.00 -1.98 -0.97 119.26 116.18 3kg1 h ALA 27 Ca 0.36 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.35 3kg1 h ALA 27 Cb 0.26 0.37 -0.05 0.00 0.00 0.00 0.00 17.79 18.37 3kg1 h ALA 27 CO -0.13 -0.58 0.57 1.49 0.00 0.00 0.00 179.25 180.60 3kg1 h GLU 28 N -0.16 1.27 -0.20 0.00 4.81 -1.79 -1.59 114.58 116.92 3kg1 h GLU 28 Ca 0.13 -0.11 -0.01 0.00 -0.13 0.00 0.00 59.36 59.24 3kg1 h GLU 28 Cb 0.36 -0.27 -0.01 0.00 0.63 0.00 0.00 28.75 29.46 3kg1 h GLU 28 CO -0.33 0.88 0.09 0.35 -0.73 0.00 0.00 179.01 179.28 3kg1 h PHE 29 N 1.29 0.30 -0.26 0.92 3.57 -0.92 -2.06 116.94 119.78 3kg1 h PHE 29 Ca 0.34 -0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.79 3kg1 h PHE 29 Cb -0.07 -0.09 -0.01 0.00 2.79 0.00 0.00 35.95 38.57 3kg1 h PHE 29 CO 0.00 0.32 0.02 0.93 -2.23 0.00 0.00 178.31 177.35 3kg1 h GLU 30 N 0.19 0.37 0.46 1.11 5.08 -0.72 0.60 114.58 121.69 3kg1 h GLU 30 Ca 0.07 -0.06 -0.02 0.00 -1.00 0.00 0.00 59.36 58.35 3kg1 h GLU 30 Cb 0.13 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.32 3kg1 h GLU 30 CO -0.01 0.39 -0.22 0.77 -1.00 0.00 0.00 179.01 178.94 3kg1 h SER 31 N 0.37 -0.53 -0.71 1.42 0.02 -1.13 -0.65 113.55 112.34 3kg1 h SER 31 Ca 0.09 -0.03 0.08 0.00 -0.84 0.00 0.00 61.79 61.08 3kg1 h SER 31 Cb 0.22 0.14 -0.06 0.00 0.14 0.00 0.00 62.40 62.83 3kg1 h SER 31 CO 0.00 -0.31 0.39 0.58 -1.14 0.00 0.00 176.83 176.35 3kg1 h VAL 32 N -0.72 0.92 -0.12 2.27 2.07 -1.10 -2.18 116.25 117.39 3kg1 h VAL 32 Ca -0.06 -0.24 0.00 0.00 0.82 0.00 0.00 66.70 67.22 3kg1 h VAL 32 Cb 0.52 0.18 -0.01 0.00 -1.52 0.00 0.00 31.29 30.46 3kg1 h VAL 32 CO 0.10 0.13 0.08 0.15 0.02 0.00 0.00 177.57 178.05 3kg1 h PHE 33 N 0.69 0.16 -0.66 1.57 3.57 -0.84 -2.31 116.94 119.12 3kg1 h PHE 33 Ca 0.33 0.00 0.13 0.00 3.53 0.00 0.00 57.97 61.97 3kg1 h PHE 33 Cb 0.27 -0.05 -0.09 0.00 2.79 0.00 0.00 35.95 38.87 3kg1 h PHE 33 CO -0.08 0.10 0.16 0.00 -2.23 0.00 0.00 178.31 176.26 3kg1 h ALA 34 N 1.04 0.82 -0.22 2.41 0.00 -0.49 0.10 119.26 122.94 3kg1 h ALA 34 Ca 0.05 0.14 -0.11 0.00 0.00 0.00 0.00 54.91 54.99 3kg1 h ALA 34 Cb -0.02 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 3kg1 h ALA 34 CO -0.01 -0.30 -0.31 0.00 0.00 0.00 0.00 179.25 178.63 3kg1 h ARG 35 N 0.29 0.45 0.23 0.00 3.08 -1.36 0.89 114.38 117.95 3kg1 h ARG 35 Ca 0.36 -0.19 -0.01 0.00 0.07 0.00 0.00 59.98 60.21 3kg1 h ARG 35 Cb 0.55 -0.02 -0.00 0.00 0.08 0.00 0.00 29.97 30.58 3kg1 h ARG 35 CO -0.43 0.72 -0.14 1.15 -1.07 0.00 0.00 179.97 180.19 3kg1 h THR 36 N 0.39 0.69 -0.95 2.04 2.02 -0.80 -2.50 112.91 113.80 3kg1 h THR 36 Ca 0.05 0.00 0.07 0.00 0.77 0.00 0.00 66.41 67.30 3kg1 h THR 36 Cb 0.75 0.69 -0.07 0.00 -1.74 0.00 0.00 68.15 67.78 3kg1 h THR 36 CO 0.06 0.00 0.60 0.00 0.37 0.00 0.00 175.52 176.55 3kg1 h ALA 37 N 0.40 1.33 -0.28 6.16 0.00 -0.45 -2.62 119.26 123.81 3kg1 h ALA 37 Ca -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 3kg1 h ALA 37 Cb 0.30 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3kg1 h ALA 37 CO 0.02 0.36 0.17 0.00 0.00 0.00 0.00 179.25 179.79 3kg1 h ALA 38 N 1.45 0.36 -0.11 0.00 0.00 -0.75 -1.01 119.26 119.20 3kg1 h ALA 38 Ca 0.42 -0.05 0.02 0.00 0.00 0.00 0.00 54.91 55.31 3kg1 h ALA 38 Cb 0.21 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 3kg1 h ALA 38 CO -0.19 -0.14 -0.04 0.35 0.00 0.00 0.00 179.25 179.23 3kg1 h PHE 39 N 0.35 -0.10 -0.64 0.00 3.57 -1.11 -2.75 116.94 116.26 3kg1 h PHE 39 Ca 0.10 0.01 -0.06 0.00 3.53 0.00 0.00 57.97 61.55 3kg1 h PHE 39 Cb 0.02 0.06 -0.03 0.00 2.79 0.00 0.00 35.95 38.79 3kg1 h PHE 39 CO -0.04 -0.07 0.17 0.74 -2.23 0.00 0.00 178.31 176.88 3kg1 h PHE 40 N -0.03 1.04 -0.86 0.41 0.04 -1.38 -3.09 116.94 113.07 3kg1 h PHE 40 Ca 0.06 -0.10 0.25 0.00 2.80 0.00 0.00 57.97 60.97 3kg1 h PHE 40 Cb 0.11 -0.30 -0.03 0.00 2.20 0.00 0.00 35.95 37.93 3kg1 h PHE 40 CO -0.17 0.84 0.69 0.00 -0.60 0.00 0.00 178.31 179.08 3kg1 h ALA 41 N 1.23 2.75 -0.45 2.45 0.00 -0.87 0.12 119.26 124.49 3kg1 h ALA 41 Ca 0.21 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.09 3kg1 h ALA 41 Cb 0.31 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.17 3kg1 h ALA 41 CO -0.00 -1.14 0.00 2.89 0.00 0.00 0.00 179.25 181.00 3kg1 n ARG 42 N -4.03 2.51 -2.86 0.00 1.85 -1.17 -4.91 116.66 108.06 3kg1 n ARG 42 Ca 0.18 -2.32 -0.40 0.00 -1.00 0.00 0.00 57.85 54.31 3kg1 n ARG 42 Cb 1.00 -1.50 -0.05 0.00 -1.05 0.00 0.00 32.46 30.85 3kg1 n ARG 42 CO 0.00 0.00 0.00 -0.65 -0.01 0.00 0.00 177.63 176.97 3kg1 s GLN 43 N -1.33 4.67 0.39 2.89 -1.52 0.03 -5.02 119.66 119.77 3kg1 s GLN 43 Ca 0.39 1.30 -0.27 0.00 -1.95 0.00 0.00 55.36 54.84 3kg1 s GLN 43 Cb 0.22 -3.32 -0.11 0.00 -0.22 0.00 0.00 33.01 29.59 3kg1 s GLN 43 CO 0.30 0.41 1.34 -2.30 -0.25 0.00 0.00 175.29 174.80 3kg1 n PRO 44 N 2.10 2.19 -0.41 2.91 -0.02 -1.26 -2.58 135.00 137.93 3kg1 n PRO 44 Ca -0.02 0.77 0.00 0.00 -2.02 0.00 0.00 63.50 62.23 3kg1 n PRO 44 Cb 0.49 -2.46 0.00 0.00 -0.02 0.00 0.00 33.50 31.50 3kg1 n PRO 44 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kg1 n GLY 45 N 0.69 1.17 3.75 -1.23 0.00 -1.26 -4.82 105.19 103.49 3kg1 n GLY 45 Ca 0.05 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.66 3kg1 n GLY 45 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3kg1 s PHE 46 N -3.03 3.14 -0.00 1.61 5.36 -1.07 -0.72 117.98 123.27 3kg1 s PHE 46 Ca 0.00 1.30 -0.05 0.00 -0.96 0.00 0.00 56.93 57.22 3kg1 s PHE 46 Cb 0.00 -3.66 -0.02 0.00 -0.34 0.00 0.00 43.02 39.00 3kg1 s PHE 46 CO 0.00 -1.93 -0.10 0.28 -1.46 0.00 0.00 175.22 172.01 3kg1 n VAL 47 N 1.65 1.10 -3.81 3.12 0.31 -0.78 -4.87 118.33 115.05 3kg1 n VAL 47 Ca 0.03 0.22 -0.05 0.00 -0.01 0.00 0.00 64.34 64.53 3kg1 n VAL 47 Cb 0.42 -1.76 -0.00 0.00 -0.91 0.00 0.00 33.84 31.59 3kg1 n VAL 47 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kg1 s ARG 48 N -2.23 1.51 -0.18 5.55 1.70 -1.19 -5.01 118.95 119.11 3kg1 s ARG 48 Ca -0.09 -0.90 -0.15 0.00 -0.47 0.00 0.00 55.73 54.12 3kg1 s ARG 48 Cb 0.02 0.47 0.05 0.00 -0.57 0.00 0.00 34.95 34.92 3kg1 s ARG 48 CO 0.13 -0.70 0.47 -3.38 -1.08 0.00 0.00 175.30 170.73 3kg1 s HIS 49 N -2.95 -0.57 -0.03 5.89 -3.43 -1.26 -1.04 115.29 111.91 3kg1 s HIS 49 Ca 0.15 1.31 0.03 0.00 -0.80 0.00 0.00 55.06 55.75 3kg1 s HIS 49 Cb -0.03 0.22 0.00 0.00 -1.43 0.00 0.00 32.58 31.34 3kg1 s HIS 49 CO 0.05 -0.29 -0.11 0.99 -2.00 0.00 0.00 174.74 173.39 3kg1 s THR 50 N 0.60 0.94 -0.16 -5.38 2.01 0.06 -4.97 115.64 108.73 3kg1 s THR 50 Ca -0.03 -0.46 -0.05 0.00 0.31 0.00 0.00 61.69 61.47 3kg1 s THR 50 Cb -0.05 -0.82 -0.03 0.00 0.01 0.00 0.00 72.50 71.61 3kg1 s THR 50 CO -0.04 0.28 -0.00 -0.22 -0.69 0.00 0.00 174.62 173.95 3kg1 s LEU 51 N 0.09 3.45 -0.02 4.42 2.96 -1.26 -1.03 118.68 127.29 3kg1 s LEU 51 Ca -0.02 -0.05 0.07 0.00 -0.22 0.00 0.00 54.13 53.91 3kg1 s LEU 51 Cb -0.09 -1.84 -0.02 0.00 0.50 0.00 0.00 46.19 44.74 3kg1 s LEU 51 CO 0.01 0.18 -0.23 -0.76 -1.32 0.00 0.00 176.35 174.22 3kg1 s LEU 52 N 0.33 2.22 -0.09 -0.68 1.43 0.92 -4.99 118.68 117.82 3kg1 s LEU 52 Ca -0.01 -0.42 0.04 0.00 -1.03 0.00 0.00 54.13 52.71 3kg1 s LEU 52 Cb -0.13 -1.39 -0.00 0.00 0.03 0.00 0.00 46.19 44.69 3kg1 s LEU 52 CO 0.02 0.32 -0.24 -0.60 0.23 0.00 0.00 176.35 176.08 3kg1 s ARG 53 N -0.70 2.90 0.21 1.70 3.52 -1.26 -1.65 118.95 123.66 3kg1 s ARG 53 Ca 0.11 -0.88 -0.30 0.00 -0.13 0.00 0.00 55.73 54.53 3kg1 s ARG 53 Cb -0.10 -2.27 -0.08 0.00 -1.56 0.00 0.00 34.95 30.93 3kg1 s ARG 53 CO -0.00 0.25 1.20 -2.00 -0.81 0.00 0.00 175.30 173.94 3kg1 s GLU 54 N 0.16 4.49 0.19 5.12 2.12 -0.59 -4.93 118.70 125.27 3kg1 s GLU 54 Ca -0.13 1.91 -0.07 0.00 0.36 0.00 0.00 54.97 57.03 3kg1 s GLU 54 Cb -0.16 -3.22 0.10 0.00 0.26 0.00 0.00 34.13 31.11 3kg1 s GLU 54 CO 0.07 -0.07 1.60 0.00 -0.54 0.00 0.00 175.26 176.32 3kg1 h ARG 55 N 4.94 0.93 -0.63 4.30 3.08 -1.99 -3.07 114.38 121.93 3kg1 h ARG 55 Ca -0.45 -0.36 0.00 0.00 0.07 0.00 0.00 59.98 59.24 3kg1 h ARG 55 Cb 1.21 -0.05 0.00 0.00 0.08 0.00 0.00 29.97 31.22 3kg1 h ARG 55 CO 0.73 1.02 0.00 -0.25 -1.07 0.00 0.00 179.97 180.40 3kg1 n ASP 56 N -4.13 3.93 -3.34 7.04 8.00 -1.26 -4.83 116.55 121.96 3kg1 n ASP 56 Ca 0.01 -2.32 -0.12 0.00 0.71 0.00 0.00 54.79 53.06 3kg1 n ASP 56 Cb 0.42 -0.51 -0.08 0.00 -0.02 0.00 0.00 41.12 40.94 3kg1 n ASP 56 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 3kg1 s LYS 57 N -1.72 0.37 0.63 -1.24 1.02 -1.16 -5.03 119.74 112.60 3kg1 s LYS 57 Ca 0.42 0.06 0.29 0.00 0.02 0.00 0.00 55.97 56.77 3kg1 s LYS 57 Cb 0.27 -0.46 1.57 0.00 -0.52 0.00 0.00 37.83 38.69 3kg1 s LYS 57 CO 0.21 -1.00 1.93 -0.44 -0.92 0.00 0.00 175.35 175.13 3kg1 h ASP 58 N 8.20 0.00 -0.16 2.83 3.32 -1.88 -2.94 116.42 125.79 3kg1 h ASP 58 Ca -0.11 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.94 3kg1 h ASP 58 Cb 1.11 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.66 3kg1 h ASP 58 CO 0.29 0.00 0.00 -0.46 -1.72 0.00 0.00 179.24 177.35 3kg1 n ASN 59 N -3.34 2.67 -4.56 6.45 6.94 -1.26 -4.87 115.26 117.29 3kg1 n ASN 59 Ca 0.03 -2.35 -0.34 0.00 -0.02 0.00 0.00 54.58 51.90 3kg1 n ASN 59 Cb 0.49 -0.24 -0.11 0.00 -2.36 0.00 0.00 39.78 37.56 3kg1 n ASN 59 CO 0.00 0.00 0.00 -0.55 -1.03 0.00 0.00 177.26 175.68 3kg1 s SER 60 N -1.47 5.15 0.07 0.53 0.15 -1.11 -1.32 113.70 115.70 3kg1 s SER 60 Ca 0.20 -0.03 0.01 0.00 0.70 0.00 0.00 55.95 56.83 3kg1 s SER 60 Cb 0.14 -1.85 -0.04 0.00 -1.71 0.00 0.00 66.02 62.57 3kg1 s SER 60 CO 0.07 0.18 -0.06 -0.31 1.20 0.00 0.00 173.24 174.32 3kg1 s TYR 61 N 0.31 0.70 -0.02 3.44 1.51 -0.51 -1.54 117.35 121.24 3kg1 s TYR 61 Ca -0.01 -0.82 -0.00 0.00 -1.01 0.00 0.00 57.07 55.23 3kg1 s TYR 61 Cb -0.13 -0.43 0.03 0.00 -0.11 0.00 0.00 41.96 41.32 3kg1 s TYR 61 CO 0.02 -0.19 0.03 0.08 -1.11 0.00 0.00 175.55 174.38 3kg1 s VAL 62 N -2.97 -0.07 0.16 0.71 1.01 -0.66 -0.44 120.40 118.15 3kg1 s VAL 62 Ca 0.03 0.24 0.06 0.00 0.00 0.00 0.00 61.98 62.31 3kg1 s VAL 62 Cb 0.01 -0.09 -0.04 0.00 0.00 0.00 0.00 36.38 36.26 3kg1 s VAL 62 CO -0.04 0.10 0.06 0.00 0.00 0.00 0.00 175.10 175.21 3kg1 s ALA 63 N 1.20 3.38 -0.08 5.51 0.00 -0.12 -0.06 121.76 131.58 3kg1 s ALA 63 Ca -0.08 -1.26 -0.03 0.00 0.00 0.00 0.00 51.96 50.59 3kg1 s ALA 63 Cb -0.13 -1.18 0.05 0.00 0.00 0.00 0.00 23.12 21.85 3kg1 s ALA 63 CO -0.03 0.52 0.14 0.42 0.00 0.00 0.00 175.76 176.81 3kg1 s ILE 64 N -1.68 -0.23 -0.14 0.00 1.01 -0.20 -1.35 121.20 118.62 3kg1 s ILE 64 Ca 0.29 0.34 0.01 0.00 0.00 0.00 0.00 60.65 61.29 3kg1 s ILE 64 Cb -0.10 -0.29 0.02 0.00 0.01 0.00 0.00 42.46 42.10 3kg1 s ILE 64 CO 0.21 0.13 -0.16 0.00 0.00 0.00 0.00 174.94 175.12 3kg1 s ALA 65 N 2.26 1.90 -0.16 9.38 0.00 0.14 -0.76 121.76 134.51 3kg1 s ALA 65 Ca 0.04 -0.90 -0.11 0.00 0.00 0.00 0.00 51.96 50.98 3kg1 s ALA 65 Cb -0.12 -0.99 -0.05 0.00 0.00 0.00 0.00 23.12 21.96 3kg1 s ALA 65 CO -0.05 -0.24 0.20 0.08 0.00 0.00 0.00 175.76 175.74 3kg1 s VAL 66 N 1.24 5.37 0.17 0.00 1.01 -0.20 0.13 120.40 128.12 3kg1 s VAL 66 Ca 0.00 0.34 0.09 0.00 0.00 0.00 0.00 61.98 62.41 3kg1 s VAL 66 Cb -0.14 -3.52 -0.04 0.00 0.00 0.00 0.00 36.38 32.68 3kg1 s VAL 66 CO -0.07 0.46 -0.19 0.26 0.00 0.00 0.00 175.10 175.56 3kg1 s TRP 67 N 0.11 1.86 0.40 5.22 0.52 0.09 -1.86 118.94 125.27 3kg1 s TRP 67 Ca 0.13 -0.46 0.07 0.00 0.02 0.00 0.00 56.10 55.86 3kg1 s TRP 67 Cb -0.12 -0.92 0.83 0.00 -1.15 0.00 0.00 33.47 32.11 3kg1 s TRP 67 CO 0.02 0.35 2.02 1.79 0.02 0.00 0.00 176.95 181.14 3kg1 h THR 68 N 3.22 1.12 -2.96 2.01 1.35 -1.21 -1.59 112.91 114.85 3kg1 h THR 68 Ca -0.42 -0.35 0.07 0.00 -0.55 0.00 0.00 66.41 65.16 3kg1 h THR 68 Cb 1.21 0.69 -0.06 0.00 -1.73 0.00 0.00 68.15 68.25 3kg1 h THR 68 CO 0.51 0.14 0.24 1.51 -0.25 0.00 0.00 175.52 177.68 3kg1 s ASP 69 N -6.74 -0.28 0.14 5.36 -4.77 -1.26 -2.53 116.67 106.59 3kg1 s ASP 69 Ca -0.08 -0.54 -0.18 0.00 -3.30 0.00 0.00 52.55 48.46 3kg1 s ASP 69 Cb 0.17 0.70 -0.01 0.00 -1.09 0.00 0.00 42.92 42.69 3kg1 s ASP 69 CO 0.73 -1.28 1.77 -0.74 0.70 0.00 0.00 175.17 176.35 3kg1 h HIS 70 N 2.00 0.26 -0.45 2.11 -0.00 -1.88 -2.82 115.15 114.36 3kg1 h HIS 70 Ca -0.21 0.01 -0.00 0.00 -0.00 0.00 0.00 60.37 60.17 3kg1 h HIS 70 Cb 1.25 -0.08 -0.02 0.00 -0.00 0.00 0.00 27.41 28.57 3kg1 h HIS 70 CO 0.41 0.14 0.27 0.22 -0.00 0.00 0.00 177.93 178.97 3kg1 h ASP 71 N 0.29 0.54 -0.47 3.26 3.58 -1.96 -0.22 116.42 121.44 3kg1 h ASP 71 Ca 0.11 -0.06 0.09 0.00 0.42 0.00 0.00 57.03 57.60 3kg1 h ASP 71 Cb 0.03 -0.14 -0.08 0.00 1.72 0.00 0.00 39.33 40.86 3kg1 h ASP 71 CO -0.08 0.44 -0.02 0.00 -2.88 0.00 0.00 179.24 176.71 3kg1 h ALA 72 N 1.12 0.42 0.43 -0.78 0.00 -1.87 -1.31 119.26 117.28 3kg1 h ALA 72 Ca 0.16 0.15 -0.02 0.00 0.00 0.00 0.00 54.91 55.20 3kg1 h ALA 72 Cb 0.00 0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.06 3kg1 h ALA 72 CO -0.03 -0.40 -0.21 0.35 0.00 0.00 0.00 179.25 178.96 3kg1 h PHE 73 N 0.09 -0.53 -0.70 0.00 3.57 -1.16 -2.39 116.94 115.82 3kg1 h PHE 73 Ca 0.24 -0.01 0.06 0.00 3.53 0.00 0.00 57.97 61.78 3kg1 h PHE 73 Cb 0.36 0.18 -0.04 0.00 2.79 0.00 0.00 35.95 39.23 3kg1 h PHE 73 CO -0.32 -0.30 0.46 0.07 -2.23 0.00 0.00 178.31 175.99 3kg1 h ARG 74 N -0.63 0.72 -0.82 1.11 0.11 -0.89 -1.18 114.38 112.80 3kg1 h ARG 74 Ca -0.06 -0.04 -0.01 0.00 0.10 0.00 0.00 59.98 59.97 3kg1 h ARG 74 Cb 0.47 -0.16 -0.04 0.00 1.11 0.00 0.00 29.97 31.35 3kg1 h ARG 74 CO 0.10 0.47 0.48 0.00 0.10 0.00 0.00 179.97 181.12 3kg1 h ARG 75 N 0.74 1.12 -0.58 0.08 3.08 -1.13 -2.20 114.38 115.48 3kg1 h ARG 75 Ca 0.30 -0.11 -0.06 0.00 0.07 0.00 0.00 59.98 60.18 3kg1 h ARG 75 Cb 0.23 -0.23 -0.03 0.00 0.08 0.00 0.00 29.97 30.03 3kg1 h ARG 75 CO -0.10 0.80 0.13 0.00 -1.07 0.00 0.00 179.97 179.74 3kg1 h ALA 76 N 1.26 1.13 0.00 0.04 0.00 -0.72 -3.06 119.26 117.91 3kg1 h ALA 76 Ca 0.29 -0.22 -0.10 0.00 0.00 0.00 0.00 54.91 54.88 3kg1 h ALA 76 Cb -0.02 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 3kg1 h ALA 76 CO -0.05 0.58 -0.47 -0.07 0.00 0.00 0.00 179.25 179.24 3kg1 h LEU 77 N 0.87 0.00 -0.55 0.00 3.38 -1.11 -3.26 115.31 114.65 3kg1 h LEU 77 Ca 0.19 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.16 3kg1 h LEU 77 Cb 0.33 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.08 3kg1 h LEU 77 CO 0.00 0.47 -0.13 0.00 0.09 0.00 0.00 178.44 178.87 3kg1 n ALA 78 N -2.32 2.83 -1.72 1.53 0.00 -0.85 -4.88 120.51 115.11 3kg1 n ALA 78 Ca -0.00 -0.37 -0.42 0.00 0.00 0.00 0.00 53.44 52.64 3kg1 n ALA 78 Cb 0.58 -1.21 -0.03 0.00 0.00 0.00 0.00 19.45 18.79 3kg1 n ALA 78 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 3kg1 n GLN 79 N -0.49 2.71 0.29 0.00 1.13 -1.16 -4.90 117.38 114.96 3kg1 n GLN 79 Ca 0.15 0.97 0.16 0.00 -1.94 0.00 0.00 57.00 56.35 3kg1 n GLN 79 Cb 0.32 -2.80 0.90 0.00 0.11 0.00 0.00 30.24 28.77 3kg1 n GLN 79 CO 0.00 0.00 0.00 -1.00 -1.44 0.00 0.00 177.06 174.62 3kg1 h PRO 80 N 6.25 0.00 0.00 -1.09 0.13 -1.92 -2.91 132.00 132.46 3kg1 h PRO 80 Ca -0.44 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.65 3kg1 h PRO 80 Cb 1.21 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.34 3kg1 h PRO 80 CO 0.91 0.05 -0.17 0.78 -0.23 0.00 0.00 178.00 179.34 3kg1 h GLY 81 N 0.56 0.00 2.00 1.56 0.00 -1.95 -3.08 103.07 102.15 3kg1 h GLY 81 Ca -0.00 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 47.29 3kg1 h GLY 81 CO 0.01 0.00 -0.21 -2.75 0.00 0.00 0.00 176.54 173.59 3kg1 h PHE 82 N 0.00 0.00 -0.68 5.60 3.57 -1.82 -3.38 116.94 120.23 3kg1 h PHE 82 Ca -0.00 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.50 3kg1 h PHE 82 Cb 0.53 0.00 -0.03 0.00 2.79 0.00 0.00 35.95 39.24 3kg1 h PHE 82 CO 0.00 0.21 0.44 -0.07 -2.23 0.00 0.00 178.31 176.66 3kg1 h LEU 83 N 0.00 0.79 -0.43 0.59 3.38 -1.69 -2.15 115.31 115.81 3kg1 h LEU 83 Ca -0.00 -0.03 -0.12 0.00 0.09 0.00 0.00 57.88 57.82 3kg1 h LEU 83 Cb 0.95 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.48 3kg1 h LEU 83 CO 0.03 0.59 -0.58 1.55 0.09 0.00 0.00 178.44 180.11 3kg1 h PRO 84 N 0.93 0.00 -0.12 1.13 0.13 -1.82 -1.42 132.00 130.83 3kg1 h PRO 84 Ca 0.25 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.36 3kg1 h PRO 84 Cb -0.09 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.04 3kg1 h PRO 84 CO -0.05 0.58 0.01 0.45 -0.23 0.00 0.00 178.00 178.76 3kg1 h HIS 85 N 0.00 0.22 -0.43 1.56 3.86 -1.72 -1.60 115.15 117.04 3kg1 h HIS 85 Ca -0.01 -0.04 0.07 0.00 -1.16 0.00 0.00 60.37 59.24 3kg1 h HIS 85 Cb 1.26 -0.06 -0.06 0.00 1.06 0.00 0.00 27.41 29.61 3kg1 h HIS 85 CO 0.00 0.42 0.05 0.00 0.86 0.00 0.00 177.93 179.26 3kg1 h ALA 86 N 0.77 0.45 -0.57 2.45 0.00 -1.21 -1.21 119.26 119.93 3kg1 h ALA 86 Ca 0.04 0.10 -0.04 0.00 0.00 0.00 0.00 54.91 55.01 3kg1 h ALA 86 Cb 0.33 0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 3kg1 h ALA 86 CO 0.00 -0.35 0.19 1.15 0.00 0.00 0.00 179.25 180.24 3kg1 h THR 87 N 0.17 1.24 -0.45 0.00 2.02 -1.22 -2.17 112.91 112.51 3kg1 h THR 87 Ca 0.21 -0.78 -0.14 0.00 0.77 0.00 0.00 66.41 66.47 3kg1 h THR 87 Cb 0.29 0.68 -0.01 0.00 -1.74 0.00 0.00 68.15 67.36 3kg1 h THR 87 CO -0.31 0.30 -0.26 0.00 0.37 0.00 0.00 175.52 175.62 3kg1 h ALA 88 N 1.05 0.63 -0.38 6.16 0.00 -0.97 -2.23 119.26 123.52 3kg1 h ALA 88 Ca 0.18 -0.41 -0.02 0.00 0.00 0.00 0.00 54.91 54.67 3kg1 h ALA 88 Cb 0.27 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 3kg1 h ALA 88 CO -0.01 0.65 0.15 -0.07 0.00 0.00 0.00 179.25 179.97 3kg1 h LEU 89 N 0.80 0.53 -1.25 0.00 3.38 -1.17 -2.63 115.31 114.98 3kg1 h LEU 89 Ca 0.09 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.88 3kg1 h LEU 89 Cb 0.84 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 41.42 3kg1 h LEU 89 CO 0.07 0.55 0.32 0.03 0.09 0.00 0.00 178.44 179.50 3kg1 h ARG 90 N 0.47 0.83 -0.94 1.13 3.08 -1.25 -0.23 114.38 117.48 3kg1 h ARG 90 Ca 0.13 -0.09 0.01 0.00 0.07 0.00 0.00 59.98 60.10 3kg1 h ARG 90 Cb 0.19 -0.17 -0.05 0.00 0.08 0.00 0.00 29.97 30.03 3kg1 h ARG 90 CO -0.01 0.63 0.62 0.00 -1.07 0.00 0.00 179.97 180.14 3kg1 h ALA 91 N 1.51 1.19 -0.01 0.04 0.00 -1.17 -3.23 119.26 117.59 3kg1 h ALA 91 Ca 0.21 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.06 3kg1 h ALA 91 Cb 0.04 -0.38 0.00 0.00 0.00 0.00 0.00 17.79 17.46 3kg1 h ALA 91 CO -0.03 0.58 -0.53 1.28 0.00 0.00 0.00 179.25 180.55 3kg1 n LEU 92 N -4.43 1.57 -3.56 0.00 4.77 -0.37 -4.99 117.00 109.98 3kg1 n LEU 92 Ca 0.11 -0.57 -0.17 0.00 -0.03 0.00 0.00 56.01 55.35 3kg1 n LEU 92 Cb 0.01 -0.04 -0.06 0.00 -2.33 0.00 0.00 43.42 41.00 3kg1 n LEU 92 CO 0.37 0.31 0.43 -0.94 -1.33 0.00 0.00 177.39 176.22 3kg1 s SER 93 N -2.60 -0.69 0.04 -1.43 1.04 -0.24 -2.40 113.70 107.42 3kg1 s SER 93 Ca 0.17 0.98 -0.25 0.00 0.48 0.00 0.00 55.95 57.33 3kg1 s SER 93 Cb 0.18 0.87 -0.05 0.00 0.10 0.00 0.00 66.02 67.12 3kg1 s SER 93 CO 0.62 -0.48 0.77 -0.89 0.98 0.00 0.00 173.24 174.24 3kg1 s THR 94 N -0.62 4.76 -0.04 2.02 2.01 -0.74 -4.45 115.64 118.57 3kg1 s THR 94 Ca -0.07 1.63 0.04 0.00 0.31 0.00 0.00 61.69 63.60 3kg1 s THR 94 Cb -0.02 -4.12 -0.00 0.00 0.01 0.00 0.00 72.50 68.37 3kg1 s THR 94 CO 0.07 0.35 -0.17 -0.94 -0.69 0.00 0.00 174.62 173.23 3kg1 s SER 95 N 0.04 2.20 -0.18 3.53 1.04 -1.26 -1.03 113.70 118.04 3kg1 s SER 95 Ca 0.39 -0.36 0.01 0.00 0.48 0.00 0.00 55.95 56.47 3kg1 s SER 95 Cb -0.20 -0.60 0.04 0.00 0.10 0.00 0.00 66.02 65.35 3kg1 s SER 95 CO 0.23 0.16 -0.12 -0.70 0.98 0.00 0.00 173.24 173.79 3kg1 s GLU 96 N 0.02 2.14 0.22 4.02 2.12 -0.62 -5.00 118.70 121.61 3kg1 s GLU 96 Ca -0.04 -0.76 0.02 0.00 0.36 0.00 0.00 54.97 54.55 3kg1 s GLU 96 Cb -0.11 -2.34 -0.05 0.00 0.26 0.00 0.00 34.13 31.89 3kg1 s GLU 96 CO 0.02 -0.37 0.04 -3.38 -0.54 0.00 0.00 175.26 171.03 3kg1 s HIS 97 N 1.42 1.40 0.06 5.30 -3.43 -1.26 -0.66 115.29 118.11 3kg1 s HIS 97 Ca 0.01 -1.06 -0.27 0.00 -0.80 0.00 0.00 55.06 52.93 3kg1 s HIS 97 Cb -0.15 -0.81 0.09 0.00 -1.43 0.00 0.00 32.58 30.27 3kg1 s HIS 97 CO -0.09 -0.23 0.86 0.20 -2.00 0.00 0.00 174.74 173.49 3kg1 s GLY 98 N -3.25 -0.42 -0.12 -1.38 0.00 -0.12 -5.00 107.32 97.03 3kg1 s GLY 98 Ca 0.30 0.72 -0.01 0.00 0.00 0.00 0.00 44.72 45.73 3kg1 s GLY 98 CO 0.09 0.23 -0.06 -2.27 0.00 0.00 0.00 173.10 171.08 3kg1 s LEU 99 N -2.63 3.14 0.18 0.66 2.96 -1.26 -1.07 118.68 120.65 3kg1 s LEU 99 Ca 0.06 -0.12 0.08 0.00 -0.22 0.00 0.00 54.13 53.94 3kg1 s LEU 99 Cb -0.01 -1.72 -0.04 0.00 0.50 0.00 0.00 46.19 44.91 3kg1 s LEU 99 CO -0.07 0.24 -0.17 -0.36 -1.32 0.00 0.00 176.35 174.68 3kg1 s PHE 100 N -0.09 1.75 0.12 5.38 0.40 0.17 -4.98 117.98 120.73 3kg1 s PHE 100 Ca 0.01 -0.51 0.06 0.00 -0.60 0.00 0.00 56.93 55.90 3kg1 s PHE 100 Cb -0.13 -0.85 -0.04 0.00 0.51 0.00 0.00 43.02 42.50 3kg1 s PHE 100 CO 0.03 0.33 -0.04 0.95 0.70 0.00 0.00 175.22 177.19 3kg1 s THR 101 N -2.36 3.66 -0.23 0.64 -4.23 -1.26 -1.36 115.64 110.50 3kg1 s THR 101 Ca 0.17 -1.23 -0.21 0.00 -1.18 0.00 0.00 61.69 59.24 3kg1 s THR 101 Cb -0.04 -2.76 -0.02 0.00 1.34 0.00 0.00 72.50 71.02 3kg1 s THR 101 CO 0.06 0.05 0.67 0.00 -0.54 0.00 0.00 174.62 174.87 3kg1 s ALA 102 N -1.39 3.59 -0.21 3.99 0.00 -1.26 -4.94 121.76 121.54 3kg1 s ALA 102 Ca 0.24 -0.30 0.04 0.00 0.00 0.00 0.00 51.96 51.95 3kg1 s ALA 102 Cb -0.11 -3.06 -0.21 0.00 0.00 0.00 0.00 23.12 19.74 3kg1 s ALA 102 CO 0.16 -0.73 -0.00 0.54 0.00 0.00 0.00 175.76 175.74 3kg1 n ARG 103 N 5.49 0.68 -4.13 0.00 5.12 -1.26 -4.85 116.66 117.70 3kg1 n ARG 103 Ca 0.00 0.15 -0.18 0.00 -1.93 0.00 0.00 57.85 55.90 3kg1 n ARG 103 Cb 0.49 -1.57 -0.16 0.00 -1.16 0.00 0.00 32.46 30.06 3kg1 n ARG 103 CO 0.00 0.00 0.00 -0.65 -1.93 0.00 0.00 177.63 175.05 3kg1 s GLN 104 N -2.53 0.59 -0.02 5.56 -0.21 -1.26 -5.15 119.66 116.64 3kg1 s GLN 104 Ca -0.26 -0.11 0.02 0.00 0.02 0.00 0.00 55.36 55.03 3kg1 s GLN 104 Cb 0.08 -0.62 0.00 0.00 1.00 0.00 0.00 33.01 33.47 3kg1 s GLN 104 CO 0.69 -0.01 -0.08 0.99 -2.12 0.00 0.00 175.29 174.76 3kg1 s THR 105 N 0.52 0.69 -0.11 -0.19 2.01 -1.26 -5.15 115.64 112.15 3kg1 s THR 105 Ca -0.06 -0.32 -0.08 0.00 0.31 0.00 0.00 61.69 61.54 3kg1 s THR 105 Cb -0.10 -0.61 0.04 0.00 0.01 0.00 0.00 72.50 71.84 3kg1 s THR 105 CO -0.00 0.22 0.27 -0.76 -0.69 0.00 0.00 174.62 173.66 3kg1 s LEU 106 N 0.13 0.61 0.79 4.42 1.43 -1.26 -4.22 118.68 120.58 3kg1 s LEU 106 Ca -0.02 0.57 -0.12 0.00 -1.03 0.00 0.00 54.13 53.54 3kg1 s LEU 106 Cb -0.07 0.88 0.07 0.00 0.03 0.00 0.00 46.19 47.10 3kg1 s LEU 106 CO 0.00 -0.14 1.12 -2.84 0.23 0.00 0.00 176.35 174.73 3kg1 s PRO 107 N 0.77 2.01 0.00 1.29 0.02 -1.26 -5.32 135.00 132.51 3kg1 s PRO 107 Ca -0.05 1.37 0.00 0.00 0.02 0.00 0.00 61.00 62.34 3kg1 s PRO 107 Cb -0.06 -1.86 0.00 0.00 0.02 0.00 0.00 34.50 32.60 3kg1 s PRO 107 CO -0.05 -1.86 0.00 -1.91 -0.33 0.00 0.00 177.00 172.86