#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kks s ILE 2 N 0.00 0.99 -0.15 1.12 2.07 -1.23 -1.64 121.20 122.36 2kks s ILE 2 Ca 0.00 -0.44 0.02 0.00 -1.41 0.00 0.00 60.65 58.82 2kks s ILE 2 Cb 0.00 -0.89 0.01 0.00 0.13 0.00 0.00 42.46 41.71 2kks s ILE 2 CO 0.00 0.31 -0.21 -0.89 -1.91 0.00 0.00 174.94 172.23 2kks s THR 3 N 0.38 2.09 0.24 4.00 2.01 0.83 -1.86 115.64 123.34 2kks s THR 3 Ca -0.08 -0.96 0.05 0.00 0.31 0.00 0.00 61.69 61.01 2kks s THR 3 Cb -0.12 -1.84 -0.05 0.00 0.01 0.00 0.00 72.50 70.50 2kks s THR 3 CO 0.02 0.55 -0.03 -0.76 -0.69 0.00 0.00 174.62 173.70 2kks s LEU 4 N 0.90 2.32 0.36 4.42 1.02 -0.54 -0.68 118.68 126.48 2kks s LEU 4 Ca -0.05 -1.19 0.07 0.00 0.02 0.00 0.00 54.13 52.98 2kks s LEU 4 Cb -0.15 -0.41 -0.01 0.00 0.02 0.00 0.00 46.19 45.64 2kks s LEU 4 CO -0.04 -0.44 0.42 0.42 0.02 0.00 0.00 176.35 176.74 2kks s THR 5 N -3.27 3.54 0.32 5.49 -4.23 -1.26 -1.10 115.64 115.13 2kks s THR 5 Ca 0.28 -1.15 0.01 0.00 -1.18 0.00 0.00 61.69 59.65 2kks s THR 5 Cb 0.05 -3.22 0.28 0.00 1.34 0.00 0.00 72.50 70.95 2kks s THR 5 CO 0.09 -0.11 1.94 0.50 -0.54 0.00 0.00 174.62 176.50 2kks h LYS 6 N 0.97 0.96 -0.18 3.99 3.64 -0.67 -1.67 116.57 123.61 2kks h LYS 6 Ca -0.44 -0.06 -0.00 0.00 -1.27 0.00 0.00 60.65 58.88 2kks h LYS 6 Cb 1.26 -0.22 -0.01 0.00 -0.41 0.00 0.00 32.23 32.86 2kks h LYS 6 CO 0.54 0.63 0.10 -0.22 -2.27 0.00 0.00 179.45 178.23 2kks h LYS 7 N 0.99 0.25 -0.73 1.90 3.64 -1.85 0.13 116.57 120.90 2kks h LYS 7 Ca 0.35 -0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.69 2kks h LYS 7 Cb 0.12 -0.05 -0.04 0.00 -0.41 0.00 0.00 32.23 31.86 2kks h LYS 7 CO -0.11 0.24 0.43 1.96 -2.27 0.00 0.00 179.45 179.70 2kks h GLN 8 N 0.19 0.99 -0.23 1.90 1.08 -1.81 0.26 115.11 117.50 2kks h GLN 8 Ca 0.06 -0.09 -0.02 0.00 -1.45 0.00 0.00 58.65 57.15 2kks h GLN 8 Cb 0.06 -0.21 -0.01 0.00 -0.05 0.00 0.00 27.48 27.27 2kks h GLN 8 CO -0.01 0.71 0.07 1.98 -0.95 0.00 0.00 178.83 180.63 2kks h MET 9 N 1.01 0.36 -0.76 1.46 4.05 -0.89 -1.10 114.93 119.06 2kks h MET 9 Ca 0.26 -0.08 0.05 0.00 -0.28 0.00 0.00 59.70 59.65 2kks h MET 9 Cb -0.02 -0.05 -0.05 0.00 -0.80 0.00 0.00 31.60 30.68 2kks h MET 9 CO -0.05 0.44 0.47 0.93 0.23 0.00 0.00 176.91 178.93 2kks h GLU 10 N 0.21 0.86 -0.81 0.39 4.39 0.05 0.50 114.58 120.16 2kks h GLU 10 Ca 0.07 -0.05 -0.02 0.00 0.34 0.00 0.00 59.36 59.71 2kks h GLU 10 Cb 0.23 -0.19 -0.04 0.00 -0.10 0.00 0.00 28.75 28.65 2kks h GLU 10 CO -0.00 0.57 0.44 0.93 -1.16 0.00 0.00 179.01 179.79 2kks h GLU 11 N 0.89 1.14 -0.14 2.33 5.08 -0.28 0.53 114.58 124.13 2kks h GLU 11 Ca 0.32 -0.13 -0.06 0.00 -1.00 0.00 0.00 59.36 58.48 2kks h GLU 11 Cb 0.09 -0.22 -0.00 0.00 0.50 0.00 0.00 28.75 29.12 2kks h GLU 11 CO -0.14 0.84 -0.16 0.52 -1.00 0.00 0.00 179.01 179.07 2kks h MET 12 N 1.13 0.35 -0.85 2.33 2.86 -0.59 -2.96 114.93 117.21 2kks h MET 12 Ca 0.29 -0.19 -0.00 0.00 -2.06 0.00 0.00 59.70 57.73 2kks h MET 12 Cb 0.04 0.01 -0.04 0.00 0.06 0.00 0.00 31.60 31.67 2kks h MET 12 CO -0.05 0.76 0.52 -0.07 1.06 0.00 0.00 176.91 179.13 2kks h LEU 13 N -0.03 1.00 -0.42 1.22 3.38 0.33 0.13 115.31 120.93 2kks h LEU 13 Ca 0.02 -0.05 -0.00 0.00 0.09 0.00 0.00 57.88 57.93 2kks h LEU 13 Cb 0.70 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.18 2kks h LEU 13 CO 0.04 0.76 0.25 0.00 0.09 0.00 0.00 178.44 179.58 2kks h ALA 14 N 1.41 0.54 -0.57 1.53 0.00 0.03 0.25 119.26 122.45 2kks h ALA 14 Ca 0.31 -0.06 -0.08 0.00 0.00 0.00 0.00 54.91 55.07 2kks h ALA 14 Cb -0.07 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 2kks h ALA 14 CO -0.06 0.04 0.03 1.25 0.00 0.00 0.00 179.25 180.51 2kks h HIS 15 N 0.55 1.03 0.19 0.00 -0.00 -1.23 -1.86 115.15 113.84 2kks h HIS 15 Ca 0.15 -0.15 -0.01 0.00 -0.00 0.00 0.00 60.37 60.36 2kks h HIS 15 Cb 0.01 -0.28 0.00 0.00 -0.00 0.00 0.00 27.41 27.15 2kks h HIS 15 CO -0.03 0.91 -0.09 0.00 -0.00 0.00 0.00 177.93 178.72 2kks h ALA 16 N 1.13 -0.26 -0.73 5.26 0.00 -0.26 0.65 119.26 125.05 2kks h ALA 16 Ca 0.17 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 2kks h ALA 16 Cb 0.48 0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.33 2kks h ALA 16 CO 0.02 -0.56 0.43 0.00 0.00 0.00 0.00 179.25 179.14 2kks h ARG 17 N -0.44 0.99 -0.18 0.00 3.08 -0.47 -2.56 114.38 114.81 2kks h ARG 17 Ca -0.03 -0.09 -0.18 0.00 0.07 0.00 0.00 59.98 59.75 2kks h ARG 17 Cb 0.34 -0.21 0.01 0.00 0.08 0.00 0.00 29.97 30.19 2kks h ARG 17 CO 0.04 0.71 -0.60 0.37 -1.07 0.00 0.00 179.97 179.42 2kks h GLN 18 N 1.01 0.72 0.00 0.04 4.15 -1.25 -3.28 115.11 116.49 2kks h GLN 18 Ca 0.26 -0.54 -0.05 0.00 0.77 0.00 0.00 58.65 59.09 2kks h GLN 18 Cb -0.02 0.10 -0.01 0.00 0.21 0.00 0.00 27.48 27.76 2kks h GLN 18 CO -0.05 1.16 -0.26 0.00 -1.93 0.00 0.00 178.83 177.75 2kks h ALA 19 N 0.56 1.30 -2.22 3.38 0.00 -0.50 -3.45 119.26 118.35 2kks h ALA 19 Ca -0.03 -0.23 -0.59 0.00 0.00 0.00 0.00 54.91 54.06 2kks h ALA 19 Cb 1.23 -0.04 0.11 0.00 0.00 0.00 0.00 17.79 19.08 2kks h ALA 19 CO 0.13 0.32 0.33 1.28 0.00 0.00 0.00 179.25 181.31 2kks n LEU 20 N -3.84 2.60 -2.23 0.00 4.77 -1.00 0.25 117.00 117.56 2kks n LEU 20 Ca -0.02 1.19 -0.28 0.00 -0.03 0.00 0.00 56.01 56.87 2kks n LEU 20 Cb 0.35 -1.38 0.12 0.00 -2.33 0.00 0.00 43.42 40.18 2kks n LEU 20 CO 0.35 -0.94 1.35 -0.81 -1.33 0.00 0.00 177.39 176.00 2kks n PRO 21 N 0.84 2.40 0.00 3.23 -0.04 -1.26 -4.87 135.00 135.29 2kks n PRO 21 Ca 0.08 -3.00 0.12 0.00 -0.04 0.00 0.00 63.50 60.66 2kks n PRO 21 Cb 0.33 -2.18 0.20 0.00 -0.04 0.00 0.00 33.50 31.81 2kks n PRO 21 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 2kks n ASN 22 N -0.93 0.96 -0.51 3.54 4.05 0.14 -4.26 115.26 118.26 2kks n ASN 22 Ca 0.58 -0.75 0.00 0.00 0.45 0.00 0.00 54.58 54.86 2kks n ASN 22 Cb 1.12 0.37 -0.00 0.00 1.23 0.00 0.00 39.78 42.50 2kks n ASN 22 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 177.26 173.59 2kks n GLU 23 N -1.03 -1.32 -3.87 1.20 -0.58 -1.16 -4.53 120.64 109.35 2kks n GLU 23 Ca 0.08 1.03 -0.33 0.00 -0.42 0.00 0.00 57.16 57.51 2kks n GLU 23 Cb 0.36 -1.29 -0.05 0.00 -0.57 0.00 0.00 31.44 29.89 2kks n GLU 23 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2kks s ALA 24 N -4.44 3.93 0.16 0.62 0.00 -1.26 -4.76 121.76 116.01 2kks s ALA 24 Ca 0.00 -0.72 -0.02 0.00 0.00 0.00 0.00 51.96 51.22 2kks s ALA 24 Cb 0.00 -1.93 -0.04 0.00 0.00 0.00 0.00 23.12 21.15 2kks s ALA 24 CO 0.00 0.73 0.11 0.00 0.00 0.00 0.00 175.76 176.60 2kks n GLY 26 N -0.18 -1.39 3.24 0.00 0.00 -1.24 -2.58 105.19 103.03 2kks n GLY 26 Ca -0.02 -1.21 -0.18 0.00 0.00 0.00 0.00 46.02 44.60 2kks n GLY 26 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2kks s LEU 27 N 0.00 2.39 -0.13 0.99 1.43 0.15 -3.42 118.68 120.10 2kks s LEU 27 Ca 0.00 -0.80 -0.01 0.00 -1.03 0.00 0.00 54.13 52.30 2kks s LEU 27 Cb 0.00 -0.54 -0.02 0.00 0.03 0.00 0.00 46.19 45.66 2kks s LEU 27 CO 0.00 -0.14 -0.12 -0.76 0.23 0.00 0.00 176.35 175.56 2kks s LEU 28 N -2.40 2.80 0.16 1.79 1.43 0.17 -1.21 118.68 121.42 2kks s LEU 28 Ca 0.08 -0.29 0.10 0.00 -1.03 0.00 0.00 54.13 52.99 2kks s LEU 28 Cb -0.05 -1.64 -0.04 0.00 0.03 0.00 0.00 46.19 44.49 2kks s LEU 28 CO 0.03 0.17 -0.22 -0.83 0.23 0.00 0.00 176.35 175.74 2kks s GLY 29 N 0.31 1.51 0.00 -3.19 0.00 -0.36 -0.14 107.32 105.45 2kks s GLY 29 Ca -0.09 -1.51 0.00 0.00 0.00 0.00 0.00 44.72 43.12 2kks s GLY 29 CO 0.05 -1.54 0.00 0.61 0.00 0.00 0.00 173.10 172.22 2kks n GLY 30 N 0.46 -0.65 3.35 0.20 0.00 -0.66 -1.96 105.19 105.93 2kks n GLY 30 Ca -0.14 -0.41 -0.29 0.00 0.00 0.00 0.00 46.02 45.18 2kks n GLY 30 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2kks s ARG 31 N -1.32 1.61 -0.01 1.61 0.52 -0.62 -0.17 118.95 120.57 2kks s ARG 31 Ca 0.00 -1.19 0.03 0.00 -0.52 0.00 0.00 55.73 54.06 2kks s ARG 31 Cb 0.00 -1.90 -0.01 0.00 0.52 0.00 0.00 34.95 33.56 2kks s ARG 31 CO 0.00 0.48 -0.11 -0.98 0.02 0.00 0.00 175.30 174.70 2kks s ARG 32 N -1.55 0.98 -0.05 3.54 1.70 -1.26 0.02 118.95 122.33 2kks s ARG 32 Ca 0.12 -0.40 0.01 0.00 -0.47 0.00 0.00 55.73 54.98 2kks s ARG 32 Cb -0.10 -0.93 0.02 0.00 -0.57 0.00 0.00 34.95 33.37 2kks s ARG 32 CO 0.03 0.23 -0.03 0.34 -1.08 0.00 0.00 175.30 174.79 2kks s ASP 33 N -0.18 0.97 0.00 -2.89 2.15 -0.23 -4.92 116.67 111.57 2kks s ASP 33 Ca 0.03 -0.11 0.00 0.00 0.43 0.00 0.00 52.55 52.90 2kks s ASP 33 Cb -0.05 -0.42 0.00 0.00 -0.30 0.00 0.00 42.92 42.15 2kks s ASP 33 CO -0.00 -0.08 0.00 0.61 -0.17 0.00 0.00 175.17 175.53 2kks n GLY 34 N 4.23 1.61 0.00 2.66 0.00 -1.26 -1.71 105.19 110.72 2kks n GLY 34 Ca -0.22 0.22 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2kks n GLY 34 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kks n ASP 35 N 4.68 0.00 -4.89 1.61 2.03 -1.26 -5.13 116.55 113.59 2kks n ASP 35 Ca 0.00 -1.00 -0.29 0.00 0.52 0.00 0.00 54.79 54.02 2kks n ASP 35 Cb 0.00 0.00 -0.02 0.00 -0.72 0.00 0.00 41.12 40.38 2kks n ASP 35 CO 0.00 0.00 0.00 -1.81 -1.92 0.00 0.00 177.20 173.47 2kks s ASP 36 N 0.00 6.40 -0.03 1.67 1.01 -0.69 -4.73 116.67 120.30 2kks s ASP 36 Ca 0.00 0.97 0.04 0.00 0.71 0.00 0.00 52.55 54.27 2kks s ASP 36 Cb 0.00 -2.26 -0.01 0.00 1.01 0.00 0.00 42.92 41.66 2kks s ASP 36 CO 0.00 -0.44 -0.14 -0.13 0.21 0.00 0.00 175.17 174.66 2kks s ARG 37 N -4.20 1.34 -0.24 8.23 0.52 -0.65 -1.07 118.95 122.89 2kks s ARG 37 Ca 0.48 -0.51 0.02 0.00 -0.52 0.00 0.00 55.73 55.21 2kks s ARG 37 Cb -0.10 -1.24 0.05 0.00 0.52 0.00 0.00 34.95 34.18 2kks s ARG 37 CO 0.37 0.25 -0.14 -1.58 0.02 0.00 0.00 175.30 174.22 2kks s TRP 38 N -0.10 3.13 -0.53 -0.53 0.51 0.10 -0.12 118.94 121.40 2kks s TRP 38 Ca 0.01 -2.13 -0.26 0.00 -2.12 0.00 0.00 56.10 51.60 2kks s TRP 38 Cb -0.08 -1.93 0.03 0.00 -0.81 0.00 0.00 33.47 30.68 2kks s TRP 38 CO 0.01 -0.86 1.04 0.08 -0.51 0.00 0.00 176.95 176.70 2kks s VAL 39 N 1.16 4.27 -0.19 4.03 1.01 0.14 -1.58 120.40 129.24 2kks s VAL 39 Ca -0.05 0.68 0.17 0.00 0.00 0.00 0.00 61.98 62.78 2kks s VAL 39 Cb -0.18 -4.58 -0.25 0.00 0.00 0.00 0.00 36.38 31.37 2kks s VAL 39 CO -0.07 -1.11 0.45 -0.62 0.00 0.00 0.00 175.10 173.74 2kks n GLU 40 N 7.74 0.74 -3.71 2.72 1.02 -0.83 -4.46 120.64 123.86 2kks n GLU 40 Ca 0.06 -0.12 -0.11 0.00 -0.02 0.00 0.00 57.16 56.97 2kks n GLU 40 Cb 0.48 -1.38 -0.11 0.00 -0.02 0.00 0.00 31.44 30.42 2kks n GLU 40 CO 0.00 0.00 0.00 0.50 1.18 0.00 0.00 177.13 178.81 2kks s ARG 41 N -3.05 0.42 -0.12 3.49 3.52 -0.88 -5.01 118.95 117.32 2kks s ARG 41 Ca -0.04 0.72 -0.04 0.00 -0.13 0.00 0.00 55.73 56.25 2kks s ARG 41 Cb 0.11 0.05 -0.04 0.00 -1.56 0.00 0.00 34.95 33.52 2kks s ARG 41 CO 0.70 -0.13 0.04 0.08 -0.81 0.00 0.00 175.30 175.19 2kks s VAL 42 N 1.05 4.63 -0.59 7.11 1.01 -1.26 -1.22 120.40 131.12 2kks s VAL 42 Ca -0.07 -0.12 0.04 0.00 0.00 0.00 0.00 61.98 61.84 2kks s VAL 42 Cb -0.07 -3.00 0.15 0.00 0.00 0.00 0.00 36.38 33.46 2kks s VAL 42 CO -0.09 0.57 0.35 -0.31 0.00 0.00 0.00 175.10 175.63 2kks s TYR 43 N -0.54 3.34 -0.51 5.22 2.02 -0.35 -4.98 117.35 121.55 2kks s TYR 43 Ca 0.10 -3.22 -0.28 0.00 -0.37 0.00 0.00 57.07 53.30 2kks s TYR 43 Cb -0.12 -2.80 0.00 0.00 -0.40 0.00 0.00 41.96 38.65 2kks s TYR 43 CO 0.02 -0.67 1.51 -2.14 -1.57 0.00 0.00 175.55 172.70 2kks s PRO 44 N -0.72 3.27 0.54 -1.71 0.02 -1.26 -0.67 135.00 134.48 2kks s PRO 44 Ca 0.20 0.67 -0.02 0.00 0.02 0.00 0.00 61.00 61.87 2kks s PRO 44 Cb -0.18 -4.15 0.02 0.00 0.02 0.00 0.00 34.50 30.21 2kks s PRO 44 CO -0.06 -1.96 0.80 -0.51 -0.33 0.00 0.00 177.00 174.94 2kks s LEU 45 N 6.40 3.33 0.41 -5.54 1.43 -1.07 -4.96 118.68 118.69 2kks s LEU 45 Ca 0.59 0.33 -0.19 0.00 -1.03 0.00 0.00 54.13 53.83 2kks s LEU 45 Cb -0.13 -3.16 -0.10 0.00 0.03 0.00 0.00 46.19 42.83 2kks s LEU 45 CO 0.27 -1.03 0.89 0.21 0.23 0.00 0.00 176.35 176.92 2kks s ASN 46 N -4.34 6.87 -0.26 2.29 2.47 -1.26 -4.39 114.94 116.33 2kks s ASN 46 Ca 0.54 1.57 -0.17 0.00 0.42 0.00 0.00 52.86 55.21 2kks s ASN 46 Cb -0.10 -2.49 -0.03 0.00 -1.45 0.00 0.00 41.25 37.18 2kks s ASN 46 CO 0.41 -0.33 0.48 0.21 -3.72 0.00 0.00 177.10 174.15 2kks s ASN 47 N -2.28 6.41 0.37 -4.21 2.47 -1.26 -4.30 114.94 112.15 2kks s ASN 47 Ca 0.60 0.49 0.20 0.00 0.42 0.00 0.00 52.86 54.56 2kks s ASN 47 Cb -0.09 -2.27 0.53 0.00 -1.45 0.00 0.00 41.25 37.97 2kks s ASN 47 CO 0.16 -0.25 1.66 -0.07 -3.72 0.00 0.00 177.10 174.87 2kks h LEU 48 N 8.64 0.00 -9.51 3.21 -0.00 -1.20 -3.44 115.31 113.01 2kks h LEU 48 Ca -0.30 0.00 -0.55 0.00 -0.00 0.00 0.00 57.88 57.03 2kks h LEU 48 Cb 1.15 0.00 -0.05 0.00 -0.00 0.00 0.00 40.66 41.76 2kks h LEU 48 CO 0.70 0.32 0.09 -0.62 -0.00 0.00 0.00 178.44 178.94 2kks s ASP 49 N -6.31 7.10 0.00 -0.43 -1.08 -1.26 -4.93 116.67 109.75 2kks s ASP 49 Ca 0.02 1.31 0.27 0.00 -0.52 0.00 0.00 52.55 53.63 2kks s ASP 49 Cb 0.09 -2.42 1.17 0.00 -1.46 0.00 0.00 42.92 40.29 2kks s ASP 49 CO 0.68 0.03 1.80 0.00 0.52 0.00 0.00 175.17 178.20 2kks n GLN 50 N 2.91 1.48 -2.16 4.34 10.64 -1.26 -4.88 117.38 128.45 2kks n GLN 50 Ca -0.04 -0.71 -0.38 0.00 -1.83 0.00 0.00 57.00 54.04 2kks n GLN 50 Cb 0.51 -1.45 -0.01 0.00 -0.86 0.00 0.00 30.24 28.43 2kks n GLN 50 CO 0.00 0.00 0.00 -1.12 -1.83 0.00 0.00 177.06 174.11 2kks s SER 51 N -1.87 6.22 0.00 2.61 0.01 -1.26 -4.91 113.70 114.49 2kks s SER 51 Ca 0.38 2.46 0.09 0.00 1.31 0.00 0.00 55.95 60.18 2kks s SER 51 Cb 0.20 -2.62 0.51 0.00 0.21 0.00 0.00 66.02 64.32 2kks s SER 51 CO 0.32 -0.90 1.25 -0.81 0.41 0.00 0.00 173.24 173.51 2kks n PRO 52 N -0.21 0.90 0.09 12.44 -0.04 -1.26 -4.17 135.00 142.75 2kks n PRO 52 Ca 0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.52 2kks n PRO 52 Cb 0.46 -1.15 0.00 0.00 -0.04 0.00 0.00 33.50 32.77 2kks n PRO 52 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 2kks n GLU 53 N -0.65 0.00 -2.33 0.54 1.02 -1.26 -4.51 120.64 113.45 2kks n GLU 53 Ca 0.06 0.00 -0.37 0.00 -0.02 0.00 0.00 57.16 56.84 2kks n GLU 53 Cb 0.03 -0.25 -0.02 0.00 -0.02 0.00 0.00 31.44 31.19 2kks n GLU 53 CO 0.00 0.00 0.00 -1.01 1.18 0.00 0.00 177.13 177.30 2kks s HIS 54 N -2.00 2.94 -0.00 -0.32 3.76 -1.26 -4.87 115.29 113.53 2kks s HIS 54 Ca 0.00 1.56 0.05 0.00 -0.15 0.00 0.00 55.06 56.52 2kks s HIS 54 Cb 0.00 -3.31 -0.02 0.00 1.11 0.00 0.00 32.58 30.37 2kks s HIS 54 CO 0.00 -1.31 -0.17 -0.59 -0.85 0.00 0.00 174.74 171.82 2kks s PHE 55 N -1.60 1.53 -0.15 1.40 -0.71 -1.26 -4.64 117.98 112.54 2kks s PHE 55 Ca 0.63 -0.30 -0.11 0.00 -1.04 0.00 0.00 56.93 56.11 2kks s PHE 55 Cb -0.26 -0.97 0.05 0.00 -1.21 0.00 0.00 43.02 40.62 2kks s PHE 55 CO 0.32 -0.01 0.38 -1.12 -1.34 0.00 0.00 175.22 173.45 2kks s SER 56 N -0.55 -0.43 0.00 1.98 0.01 -1.26 -4.95 113.70 108.50 2kks s SER 56 Ca 0.06 0.80 0.13 0.00 1.31 0.00 0.00 55.95 58.24 2kks s SER 56 Cb -0.07 0.75 0.01 0.00 0.21 0.00 0.00 66.02 66.92 2kks s SER 56 CO -0.00 -0.16 0.75 1.15 0.41 0.00 0.00 173.24 175.39 2kks n MET 57 N 3.49 1.75 -0.97 12.44 0.00 -1.26 -0.59 117.12 131.97 2kks n MET 57 Ca -0.18 -0.78 0.00 0.00 0.00 0.00 0.00 57.70 56.74 2kks n MET 57 Cb 0.56 -1.17 0.00 0.00 0.00 0.00 0.00 33.22 32.61 2kks n MET 57 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 175.97 172.50 2kks n ASP 58 N -0.05 -5.60 0.25 3.17 -0.08 -1.26 -4.20 116.55 108.77 2kks n ASP 58 Ca 0.06 0.80 0.13 0.00 -1.51 0.00 0.00 54.79 54.27 2kks n ASP 58 Cb 0.27 -2.57 0.63 0.00 2.34 0.00 0.00 41.12 41.79 2kks n ASP 58 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 2kks h PRO 59 N 0.91 0.00 -0.04 -0.67 0.13 -1.99 -2.21 132.00 128.14 2kks h PRO 59 Ca 0.00 0.00 -0.23 0.00 -0.87 0.00 0.00 66.00 64.90 2kks h PRO 59 Cb 0.06 0.00 0.02 0.00 0.13 0.00 0.00 31.00 31.21 2kks h PRO 59 CO 0.00 0.14 -0.88 0.00 -0.23 0.00 0.00 178.00 177.04 2kks h ARG 60 N 0.00 0.66 -0.45 0.86 3.08 -1.98 0.19 114.38 116.74 2kks h ARG 60 Ca -0.00 -0.66 -0.10 0.00 0.07 0.00 0.00 59.98 59.29 2kks h ARG 60 Cb 0.52 0.18 -0.02 0.00 0.08 0.00 0.00 29.97 30.73 2kks h ARG 60 CO 0.02 1.26 -0.12 0.93 -1.07 0.00 0.00 179.97 180.99 2kks h GLU 61 N 0.32 0.82 -0.16 0.04 4.39 -1.70 -0.61 114.58 117.68 2kks h GLU 61 Ca -0.10 -0.29 0.00 0.00 0.34 0.00 0.00 59.36 59.32 2kks h GLU 61 Cb 1.54 -0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 30.12 2kks h GLU 61 CO 0.18 0.90 0.10 1.96 -1.16 0.00 0.00 179.01 180.99 2kks h GLN 62 N 0.74 0.21 -0.89 2.33 4.20 -1.33 -1.68 115.11 118.69 2kks h GLN 62 Ca 0.12 -0.01 0.07 0.00 0.06 0.00 0.00 58.65 58.88 2kks h GLN 62 Cb 0.62 -0.05 -0.06 0.00 0.30 0.00 0.00 27.48 28.29 2kks h GLN 62 CO 0.04 0.16 0.55 1.25 -0.67 0.00 0.00 178.83 180.16 2kks h LEU 63 N 0.21 0.87 -0.39 1.46 5.85 -0.22 0.33 115.31 123.41 2kks h LEU 63 Ca 0.06 0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.78 2kks h LEU 63 Cb -0.01 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 40.84 2kks h LEU 63 CO -0.01 0.54 0.17 0.74 -0.34 0.00 0.00 178.44 179.54 2kks h THR 64 N 1.00 1.19 -0.43 1.05 2.02 -0.92 -0.60 112.91 116.22 2kks h THR 64 Ca 0.39 -0.55 -0.08 0.00 0.77 0.00 0.00 66.41 66.93 2kks h THR 64 Cb 0.20 0.83 -0.01 0.00 -1.74 0.00 0.00 68.15 67.42 2kks h THR 64 CO -0.18 0.20 -0.06 0.00 0.37 0.00 0.00 175.52 175.85 2kks h ALA 65 N 1.01 0.59 -0.74 6.16 0.00 -0.32 -2.57 119.26 123.38 2kks h ALA 65 Ca 0.13 -0.30 -0.06 0.00 0.00 0.00 0.00 54.91 54.68 2kks h ALA 65 Cb 0.16 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 2kks h ALA 65 CO -0.01 0.43 0.21 0.28 0.00 0.00 0.00 179.25 180.16 2kks h VAL 66 N 0.63 1.26 -0.33 0.00 2.07 -0.29 0.11 116.25 119.70 2kks h VAL 66 Ca 0.11 -0.94 0.01 0.00 0.82 0.00 0.00 66.70 66.71 2kks h VAL 66 Cb 0.57 0.47 -0.02 0.00 -1.52 0.00 0.00 31.29 30.79 2kks h VAL 66 CO 0.03 0.37 0.19 0.50 0.02 0.00 0.00 177.57 178.68 2kks h LYS 67 N 1.11 0.38 -0.39 1.57 3.64 -0.98 0.84 116.57 122.75 2kks h LYS 67 Ca 0.24 -0.02 -0.05 0.00 -1.27 0.00 0.00 60.65 59.54 2kks h LYS 67 Cb 0.33 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.05 2kks h LYS 67 CO -0.00 0.25 0.03 0.22 -2.27 0.00 0.00 179.45 177.68 2kks h ASP 68 N 0.40 0.65 -0.29 4.20 3.58 -1.27 -1.91 116.42 121.78 2kks h ASP 68 Ca 0.13 -0.29 0.05 0.00 0.42 0.00 0.00 57.03 57.34 2kks h ASP 68 Cb -0.01 -0.17 -0.04 0.00 1.72 0.00 0.00 39.33 40.83 2kks h ASP 68 CO -0.06 0.77 0.03 -0.03 -2.88 0.00 0.00 179.24 177.08 2kks h MET 69 N 0.50 0.12 -0.02 0.28 4.05 -0.39 -1.22 114.93 118.24 2kks h MET 69 Ca 0.11 -0.01 -0.10 0.00 -0.28 0.00 0.00 59.70 59.43 2kks h MET 69 Cb 0.42 -0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 31.18 2kks h MET 69 CO 0.01 0.08 -0.46 -0.09 0.23 0.00 0.00 176.91 176.69 2kks h ARG 70 N 0.12 0.05 -0.28 0.39 2.43 -0.78 0.38 114.38 116.69 2kks h ARG 70 Ca 0.14 -0.02 -0.12 0.00 -0.81 0.00 0.00 59.98 59.17 2kks h ARG 70 Cb 0.16 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.70 2kks h ARG 70 CO -0.20 0.50 -0.31 -0.22 -1.51 0.00 0.00 179.97 178.22 2kks h LYS 71 N 0.04 0.59 0.00 0.20 3.64 -0.56 -2.69 116.57 117.80 2kks h LYS 71 Ca -0.00 -0.26 0.00 0.00 -1.27 0.00 0.00 60.65 59.12 2kks h LYS 71 Cb 0.82 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.63 2kks h LYS 71 CO 0.06 0.83 -0.23 0.09 -2.27 0.00 0.00 179.45 177.93 2kks n ASN 72 N -4.08 0.43 0.00 4.20 3.02 -0.54 -4.91 115.26 113.39 2kks n ASN 72 Ca -0.01 0.28 0.00 0.00 -0.03 0.00 0.00 54.58 54.82 2kks n ASN 72 Cb 0.46 -0.28 0.00 0.00 -0.61 0.00 0.00 39.78 39.35 2kks n ASN 72 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2kks n GLY 73 N 1.42 0.88 3.91 7.41 0.00 -0.80 -5.09 105.19 112.93 2kks n GLY 73 Ca 0.06 -0.14 -0.20 0.00 0.00 0.00 0.00 46.02 45.73 2kks n GLY 73 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 2kks s TRP 74 N -2.00 2.92 0.17 1.61 0.51 0.13 -4.92 118.94 117.36 2kks s TRP 74 Ca 0.00 -0.32 0.06 0.00 -2.12 0.00 0.00 56.10 53.71 2kks s TRP 74 Cb 0.00 -1.96 -0.05 0.00 -0.81 0.00 0.00 33.47 30.65 2kks s TRP 74 CO 0.00 0.03 -0.11 0.14 -0.51 0.00 0.00 176.95 176.50 2kks s VAL 75 N -2.30 1.37 -0.12 4.03 -7.23 0.76 -3.38 120.40 113.54 2kks s VAL 75 Ca 0.44 -2.11 -0.30 0.00 -1.81 0.00 0.00 61.98 58.20 2kks s VAL 75 Cb -0.07 -1.95 -0.02 0.00 0.56 0.00 0.00 36.38 34.91 2kks s VAL 75 CO 0.29 -0.67 1.17 -0.32 -0.31 0.00 0.00 175.10 175.26 2kks s MET 76 N -3.72 4.31 -0.09 4.82 1.75 -1.26 -1.65 119.30 123.47 2kks s MET 76 Ca 0.19 1.59 0.18 0.00 -1.25 0.00 0.00 55.69 56.41 2kks s MET 76 Cb 0.02 -3.63 -0.24 0.00 2.84 0.00 0.00 34.83 33.82 2kks s MET 76 CO 0.03 -0.53 0.39 1.28 -0.65 0.00 0.00 175.02 175.54 2kks n LEU 77 N 5.74 0.29 0.00 4.11 4.77 0.81 -4.98 117.00 127.74 2kks n LEU 77 Ca 0.12 0.13 0.00 0.00 -0.03 0.00 0.00 56.01 56.23 2kks n LEU 77 Cb 0.46 0.26 0.00 0.00 -2.33 0.00 0.00 43.42 41.82 2kks n LEU 77 CO 0.55 0.30 0.00 0.61 -1.33 0.00 0.00 177.39 177.52 2kks n GLY 78 N 1.55 -0.53 3.34 -0.72 0.00 -1.21 -1.97 105.19 105.65 2kks n GLY 78 Ca -0.20 -0.88 -0.17 0.00 0.00 0.00 0.00 46.02 44.77 2kks n GLY 78 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kks s ASN 79 N -4.00 1.23 -0.02 1.61 2.20 -0.84 -0.66 114.94 114.46 2kks s ASN 79 Ca 0.00 -1.62 -0.04 0.00 -0.94 0.00 0.00 52.86 50.26 2kks s ASN 79 Cb 0.00 0.57 0.00 0.00 -2.00 0.00 0.00 41.25 39.82 2kks s ASN 79 CO 0.00 -1.11 0.10 0.72 -2.94 0.00 0.00 177.10 173.87 2kks s PHE 80 N -3.43 -0.01 0.03 1.54 -0.71 -1.22 -0.64 117.98 113.53 2kks s PHE 80 Ca 0.37 0.04 0.04 0.00 -1.04 0.00 0.00 56.93 56.34 2kks s PHE 80 Cb 0.02 -0.02 -0.02 0.00 -1.21 0.00 0.00 43.02 41.79 2kks s PHE 80 CO 0.23 -0.15 -0.13 -1.58 -1.34 0.00 0.00 175.22 172.26 2kks s HIS 81 N -0.62 1.10 0.25 3.49 2.46 0.28 -3.73 115.29 118.51 2kks s HIS 81 Ca -0.07 -0.33 0.09 0.00 0.47 0.00 0.00 55.06 55.22 2kks s HIS 81 Cb -0.04 -0.66 -0.04 0.00 -0.13 0.00 0.00 32.58 31.71 2kks s HIS 81 CO 0.00 0.01 0.00 -1.54 -2.47 0.00 0.00 174.74 170.75 2kks s SER 82 N -1.02 4.61 0.01 9.88 1.04 -1.21 -0.18 113.70 126.82 2kks s SER 82 Ca 0.01 -0.59 0.01 0.00 0.48 0.00 0.00 55.95 55.86 2kks s SER 82 Cb -0.07 -0.89 -0.01 0.00 0.10 0.00 0.00 66.02 65.15 2kks s SER 82 CO 0.01 0.01 -0.04 -1.00 0.98 0.00 0.00 173.24 173.20 2kks s HIS 83 N -2.22 0.36 -0.19 5.02 3.76 0.14 -4.69 115.29 117.48 2kks s HIS 83 Ca 0.31 -0.17 -0.16 0.00 -0.15 0.00 0.00 55.06 54.90 2kks s HIS 83 Cb -0.07 -0.23 -0.11 0.00 1.11 0.00 0.00 32.58 33.28 2kks s HIS 83 CO 0.20 -0.03 -0.05 -0.35 -0.85 0.00 0.00 174.74 173.66 2kks n PRO 84 N 2.64 0.52 -0.32 8.40 -0.05 -1.26 -0.72 135.00 144.21 2kks n PRO 84 Ca -0.15 0.50 0.07 0.00 -0.05 0.00 0.00 63.50 63.87 2kks n PRO 84 Cb 0.58 -1.67 0.23 0.00 -0.05 0.00 0.00 33.50 32.58 2kks n PRO 84 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 175.50 175.45 2kks n ALA 85 N -3.67 2.50 -2.55 0.55 0.00 -1.26 -2.06 120.51 114.01 2kks n ALA 85 Ca -0.23 -1.45 -0.14 0.00 0.00 0.00 0.00 53.44 51.61 2kks n ALA 85 Cb 0.52 -0.64 -0.11 0.00 0.00 0.00 0.00 19.45 19.23 2kks n ALA 85 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 2kks s THR 86 N -1.48 0.86 1.09 0.00 -4.23 -1.26 -4.93 115.64 105.70 2kks s THR 86 Ca 0.34 -1.53 -0.17 0.00 -1.18 0.00 0.00 61.69 59.16 2kks s THR 86 Cb 0.21 -1.22 0.24 0.00 1.34 0.00 0.00 72.50 73.07 2kks s THR 86 CO 0.18 -0.52 1.16 -2.84 -0.54 0.00 0.00 174.62 172.07 2kks s PRO 87 N -2.55 -0.35 -1.00 3.99 0.02 -1.26 -4.26 135.00 129.60 2kks s PRO 87 Ca 0.02 -0.06 -0.22 0.00 0.02 0.00 0.00 61.00 60.77 2kks s PRO 87 Cb -0.04 -1.70 0.07 0.00 0.02 0.00 0.00 34.50 32.85 2kks s PRO 87 CO -0.00 -3.13 1.36 0.00 -0.33 0.00 0.00 177.00 174.90 2kks s ALA 88 N -3.25 2.92 0.02 -1.55 0.00 -1.26 -4.85 121.76 113.78 2kks s ALA 88 Ca 0.70 -2.42 0.00 0.00 0.00 0.00 0.00 51.96 50.24 2kks s ALA 88 Cb -0.10 -4.39 -0.02 0.00 0.00 0.00 0.00 23.12 18.62 2kks s ALA 88 CO 0.55 -3.43 -0.03 -0.98 0.00 0.00 0.00 175.76 171.88 2kks s ARG 89 N 4.29 0.26 -0.39 0.00 1.70 -1.26 -5.00 118.95 118.55 2kks s ARG 89 Ca 0.42 -0.51 -0.28 0.00 -0.47 0.00 0.00 55.73 54.90 2kks s ARG 89 Cb -0.01 0.08 -0.03 0.00 -0.57 0.00 0.00 34.95 34.42 2kks s ARG 89 CO -0.10 -0.04 1.98 -2.14 -1.08 0.00 0.00 175.30 173.92 2kks s PRO 90 N -1.22 2.98 0.26 3.89 0.02 -1.26 -4.98 135.00 134.70 2kks s PRO 90 Ca -0.13 1.38 -0.02 0.00 0.02 0.00 0.00 61.00 62.25 2kks s PRO 90 Cb -0.08 -4.32 0.06 0.00 0.02 0.00 0.00 34.50 30.17 2kks s PRO 90 CO -0.01 -2.28 0.36 0.43 -0.33 0.00 0.00 177.00 175.17 2kks n SER 91 N 11.84 0.30 -0.36 2.53 7.64 -1.26 -4.70 113.62 129.61 2kks n SER 91 Ca 0.26 -1.29 0.04 0.00 1.01 0.00 0.00 58.87 58.89 2kks n SER 91 Cb 0.49 -0.25 0.20 0.00 -1.01 0.00 0.00 64.21 63.64 2kks n SER 91 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kks h ALA 92 N -0.99 1.41 -0.05 -0.43 0.00 -2.00 -0.24 119.26 116.96 2kks h ALA 92 Ca -0.12 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.70 2kks h ALA 92 Cb 0.39 -0.24 0.01 0.00 0.00 0.00 0.00 17.79 17.94 2kks h ALA 92 CO 0.11 0.31 -0.34 1.05 0.00 0.00 0.00 179.25 180.37 2kks h GLU 93 N 1.05 0.31 -0.84 0.00 4.11 -1.99 -3.07 114.58 114.15 2kks h GLU 93 Ca 0.45 -0.28 0.04 0.00 0.07 0.00 0.00 59.36 59.65 2kks h GLU 93 Cb 0.33 0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.59 2kks h GLU 93 CO -0.22 0.94 0.55 -0.44 0.07 0.00 0.00 179.01 179.91 2kks h ASP 94 N -0.21 0.89 -0.56 3.06 3.32 -1.76 0.36 116.42 121.51 2kks h ASP 94 Ca -0.03 -0.01 -0.02 0.00 0.02 0.00 0.00 57.03 56.99 2kks h ASP 94 Cb 1.02 -0.20 -0.03 0.00 0.22 0.00 0.00 39.33 40.34 2kks h ASP 94 CO 0.07 0.61 0.27 0.50 -1.72 0.00 0.00 179.24 178.97 2kks h LYS 95 N 1.03 0.81 0.01 3.56 3.11 -1.13 -2.97 116.57 120.99 2kks h LYS 95 Ca 0.34 -0.12 -0.20 0.00 -2.81 0.00 0.00 60.65 57.86 2kks h LYS 95 Cb 0.05 -0.15 -0.01 0.00 -1.00 0.00 0.00 32.23 31.12 2kks h LYS 95 CO -0.10 0.66 -0.90 0.00 -2.81 0.00 0.00 179.45 176.29 2kks h ARG 96 N 0.76 0.22 -0.59 1.90 3.08 -1.12 -3.22 114.38 115.41 2kks h ARG 96 Ca 0.19 -0.25 0.00 0.00 0.07 0.00 0.00 59.98 59.99 2kks h ARG 96 Cb 0.11 0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.24 2kks h ARG 96 CO -0.02 0.98 0.00 1.28 -1.07 0.00 0.00 179.97 181.14 2kks n LEU 97 N -3.66 1.09 -4.56 3.04 4.77 0.12 -4.69 117.00 113.11 2kks n LEU 97 Ca -0.04 -0.55 -0.35 0.00 -0.03 0.00 0.00 56.01 55.04 2kks n LEU 97 Cb 0.82 -0.33 -0.04 0.00 -2.33 0.00 0.00 43.42 41.55 2kks n LEU 97 CO 0.48 0.22 1.41 0.00 -1.33 0.00 0.00 177.39 178.17 2kks s ALA 98 N -1.49 2.24 -0.16 -1.18 0.00 -1.16 -4.72 121.76 115.30 2kks s ALA 98 Ca 0.06 -1.66 0.15 0.00 0.00 0.00 0.00 51.96 50.51 2kks s ALA 98 Cb 0.04 -4.48 -0.22 0.00 0.00 0.00 0.00 23.12 18.47 2kks s ALA 98 CO 0.03 -4.08 0.09 1.19 0.00 0.00 0.00 175.76 172.99 2kks n PHE 99 N 11.39 0.00 -3.55 0.00 3.72 -1.26 -4.85 117.46 122.90 2kks n PHE 99 Ca 0.31 0.00 -0.29 0.00 -0.05 0.00 0.00 57.45 57.42 2kks n PHE 99 Cb 0.49 -0.80 -0.12 0.00 -0.94 0.00 0.00 39.48 38.11 2kks n PHE 99 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 2kks s ASP 100 N -5.00 3.09 0.00 4.37 1.11 -1.26 -4.97 116.67 114.01 2kks s ASP 100 Ca -0.08 -2.47 0.05 0.00 0.18 0.00 0.00 52.55 50.23 2kks s ASP 100 Cb 0.06 -0.65 0.28 0.00 1.07 0.00 0.00 42.92 43.68 2kks s ASP 100 CO 0.70 -0.27 0.98 -0.81 1.18 0.00 0.00 175.17 176.95 2kks n PRO 101 N 3.69 0.09 0.00 8.23 -0.04 -1.26 -0.89 135.00 144.83 2kks n PRO 101 Ca 0.13 0.20 0.13 0.00 -0.04 0.00 0.00 63.50 63.92 2kks n PRO 101 Cb 0.37 -1.50 0.30 0.00 -0.04 0.00 0.00 33.50 32.64 2kks n PRO 101 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 2kks n SER 102 N -1.24 2.16 -4.76 3.54 7.64 -1.26 -4.69 113.62 115.01 2kks n SER 102 Ca 0.03 -1.69 -0.31 0.00 1.01 0.00 0.00 58.87 57.92 2kks n SER 102 Cb 0.04 0.03 -0.07 0.00 -1.01 0.00 0.00 64.21 63.20 2kks n SER 102 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 2kks s LEU 103 N -2.05 3.74 -0.30 -3.43 1.43 -0.07 -4.97 118.68 113.04 2kks s LEU 103 Ca 0.32 -0.02 -0.22 0.00 -1.03 0.00 0.00 54.13 53.17 2kks s LEU 103 Cb 0.20 -2.41 -0.00 0.00 0.03 0.00 0.00 46.19 44.01 2kks s LEU 103 CO 0.34 0.18 0.74 -0.44 0.23 0.00 0.00 176.35 177.41 2kks s SER 104 N -2.29 6.63 -0.54 2.29 0.01 -0.83 -4.59 113.70 114.37 2kks s SER 104 Ca 0.28 0.64 -0.23 0.00 1.31 0.00 0.00 55.95 57.95 2kks s SER 104 Cb -0.12 -2.38 0.04 0.00 0.21 0.00 0.00 66.02 63.77 2kks s SER 104 CO 0.20 -0.55 0.87 -0.31 0.41 0.00 0.00 173.24 173.86 2kks s TYR 105 N 2.82 2.85 -0.07 2.43 1.51 -0.55 -1.99 117.35 124.36 2kks s TYR 105 Ca 0.30 -0.13 -0.17 0.00 -1.01 0.00 0.00 57.07 56.07 2kks s TYR 105 Cb -0.15 -3.95 -0.05 0.00 -0.11 0.00 0.00 41.96 37.71 2kks s TYR 105 CO 0.12 -1.28 0.45 -0.51 -1.11 0.00 0.00 175.55 173.22 2kks s LEU 106 N 3.65 4.35 -0.11 -1.29 1.02 0.18 -0.71 118.68 125.77 2kks s LEU 106 Ca 0.27 0.87 0.04 0.00 0.02 0.00 0.00 54.13 55.33 2kks s LEU 106 Cb -0.14 -2.65 0.00 0.00 0.02 0.00 0.00 46.19 43.42 2kks s LEU 106 CO 0.18 0.13 -0.23 -0.63 0.02 0.00 0.00 176.35 175.81 2kks s ILE 107 N -0.03 2.06 -0.22 -0.59 1.01 -0.08 -0.56 121.20 122.78 2kks s ILE 107 Ca 0.25 -1.01 -0.08 0.00 0.00 0.00 0.00 60.65 59.81 2kks s ILE 107 Cb -0.16 -1.79 -0.04 0.00 0.01 0.00 0.00 42.46 40.48 2kks s ILE 107 CO 0.11 0.56 0.08 -0.63 0.00 0.00 0.00 174.94 175.06 2kks s ILE 108 N 0.48 4.66 -0.34 2.92 1.01 0.74 -0.75 121.20 129.93 2kks s ILE 108 Ca -0.15 -0.06 -0.11 0.00 0.00 0.00 0.00 60.65 60.32 2kks s ILE 108 Cb -0.17 -3.15 0.00 0.00 0.01 0.00 0.00 42.46 39.15 2kks s ILE 108 CO 0.06 0.38 0.19 -0.55 0.00 0.00 0.00 174.94 175.02 2kks s SER 109 N 1.05 5.72 -0.05 3.58 0.15 0.39 -0.68 113.70 123.86 2kks s SER 109 Ca 0.05 -0.63 0.21 0.00 0.70 0.00 0.00 55.95 56.27 2kks s SER 109 Cb -0.14 -2.04 0.69 0.00 -1.71 0.00 0.00 66.02 62.81 2kks s SER 109 CO 0.03 -0.26 1.58 0.18 1.20 0.00 0.00 173.24 175.98 2kks n LEU 110 N 5.02 4.32 0.26 3.45 4.77 0.10 -3.12 117.00 131.80 2kks n LEU 110 Ca -0.13 -2.18 0.12 0.00 -0.03 0.00 0.00 56.01 53.78 2kks n LEU 110 Cb 0.48 -0.53 0.70 0.00 -2.33 0.00 0.00 43.42 41.74 2kks n LEU 110 CO 0.35 0.92 0.96 0.00 -1.33 0.00 0.00 177.39 178.30 2kks h ALA 111 N 4.25 1.31 -3.24 -1.18 0.00 -1.52 -3.30 119.26 115.59 2kks h ALA 111 Ca 0.00 -0.12 -0.65 0.00 0.00 0.00 0.00 54.91 54.14 2kks h ALA 111 Cb 1.19 -0.02 -0.40 0.00 0.00 0.00 0.00 17.79 18.56 2kks h ALA 111 CO 0.10 0.16 -0.52 -2.00 0.00 0.00 0.00 179.25 176.99 2kks s GLU 112 N -4.22 2.30 0.42 0.00 2.56 -1.26 -4.95 118.70 113.55 2kks s GLU 112 Ca -0.03 -2.81 0.30 0.00 0.00 0.00 0.00 54.97 52.43 2kks s GLU 112 Cb 0.13 -3.48 1.29 0.00 2.00 0.00 0.00 34.13 34.07 2kks s GLU 112 CO 0.60 -1.17 1.88 -1.00 -0.56 0.00 0.00 175.26 175.01 2kks h PRO 113 N 6.34 0.00 0.00 4.30 0.13 -1.89 -2.10 132.00 138.78 2kks h PRO 113 Ca -0.00 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.10 2kks h PRO 113 Cb 0.87 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.00 2kks h PRO 113 CO 0.71 0.00 -0.43 -0.56 -0.23 0.00 0.00 178.00 177.49 2kks h GLN 114 N 0.00 0.00 -2.16 0.86 3.07 -1.93 -3.40 115.11 111.55 2kks h GLN 114 Ca 0.00 0.00 -0.48 0.00 0.09 0.00 0.00 58.65 58.26 2kks h GLN 114 Cb 0.37 0.00 -0.34 0.00 0.08 0.00 0.00 27.48 27.59 2kks h GLN 114 CO 0.00 0.08 -0.82 0.21 0.09 0.00 0.00 178.83 178.39 2kks s LYS 115 N -3.21 0.77 -0.15 0.06 2.47 -0.79 -5.10 119.74 113.78 2kks s LYS 115 Ca 0.04 -1.49 -0.29 0.00 -1.56 0.00 0.00 55.97 52.68 2kks s LYS 115 Cb 0.07 -1.06 -0.06 0.00 -1.46 0.00 0.00 37.83 35.32 2kks s LYS 115 CO 0.72 -1.29 2.13 -2.14 0.16 0.00 0.00 175.35 174.93 2kks s PRO 116 N 0.74 3.43 -0.25 4.03 0.02 -1.21 -4.71 135.00 137.05 2kks s PRO 116 Ca 0.25 2.17 -0.11 0.00 0.02 0.00 0.00 61.00 63.33 2kks s PRO 116 Cb -0.08 -4.30 -0.05 0.00 0.02 0.00 0.00 34.50 30.09 2kks s PRO 116 CO -0.09 -1.76 0.21 0.08 -0.33 0.00 0.00 177.00 175.11 2kks s VAL 117 N 7.14 5.32 -0.19 3.83 1.01 -1.18 -4.99 120.40 131.33 2kks s VAL 117 Ca 0.96 0.25 -0.02 0.00 0.00 0.00 0.00 61.98 63.17 2kks s VAL 117 Cb -0.35 -3.54 -0.00 0.00 0.00 0.00 0.00 36.38 32.48 2kks s VAL 117 CO 0.37 0.29 -0.09 0.00 0.00 0.00 0.00 175.10 175.67 2kks s LYS 119 N 1.16 2.18 -0.13 0.00 -0.14 0.07 -4.96 119.74 117.93 2kks s LYS 119 Ca 0.01 -1.38 0.00 0.00 -1.36 0.00 0.00 55.97 53.25 2kks s LYS 119 Cb -0.14 -2.14 0.02 0.00 -1.68 0.00 0.00 37.83 33.89 2kks s LYS 119 CO -0.03 0.39 -0.13 0.45 -0.76 0.00 0.00 175.35 175.27 2kks s SER 120 N -3.37 2.51 -0.07 2.83 0.15 -1.26 -0.90 113.70 113.59 2kks s SER 120 Ca 0.29 -0.43 0.04 0.00 0.70 0.00 0.00 55.95 56.56 2kks s SER 120 Cb -0.07 -1.08 -0.00 0.00 -1.71 0.00 0.00 66.02 63.16 2kks s SER 120 CO 0.18 -0.06 -0.21 -0.36 1.20 0.00 0.00 173.24 173.99 2kks s PHE 121 N 1.47 2.13 -0.47 3.44 0.08 0.11 -1.15 117.98 123.59 2kks s PHE 121 Ca 0.03 -0.73 -0.19 0.00 0.12 0.00 0.00 56.93 56.17 2kks s PHE 121 Cb -0.13 -1.43 0.05 0.00 -0.57 0.00 0.00 43.02 40.93 2kks s PHE 121 CO -0.09 -0.27 0.56 -0.51 -0.10 0.00 0.00 175.22 174.81 2kks s LEU 122 N 0.15 4.95 -0.47 -0.37 1.43 0.11 -1.48 118.68 122.99 2kks s LEU 122 Ca -0.10 -0.82 -0.23 0.00 -1.03 0.00 0.00 54.13 51.95 2kks s LEU 122 Cb -0.15 -2.44 0.03 0.00 0.03 0.00 0.00 46.19 43.66 2kks s LEU 122 CO 0.05 -0.78 0.79 -0.63 0.23 0.00 0.00 176.35 176.01 2kks s ILE 123 N 2.44 4.63 0.00 -0.59 1.01 -1.26 -0.77 121.20 126.66 2kks s ILE 123 Ca 0.14 0.29 0.00 0.00 0.00 0.00 0.00 60.65 61.08 2kks s ILE 123 Cb -0.19 -4.35 0.00 0.00 0.01 0.00 0.00 42.46 37.93 2kks s ILE 123 CO 0.13 -0.79 0.00 0.29 0.00 0.00 0.00 174.94 174.57 2kks n LYS 124 N 6.77 0.56 0.18 2.79 5.02 0.10 -4.31 118.16 129.27 2kks n LYS 124 Ca 0.01 0.00 -0.14 0.00 -2.02 0.00 0.00 58.31 56.16 2kks n LYS 124 Cb 0.48 0.00 -0.07 0.00 -0.02 0.00 0.00 35.03 35.42 2kks n LYS 124 CO 0.00 0.00 0.00 -0.22 -0.52 0.00 0.00 177.40 176.66 2kks h LYS 125 N 0.00 -0.54 0.00 1.97 3.64 -1.98 -3.35 116.57 116.31 2kks h LYS 125 Ca 0.00 0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.42 2kks h LYS 125 Cb 0.00 0.12 0.00 0.00 -0.41 0.00 0.00 32.23 31.94 2kks h LYS 125 CO 0.00 -0.36 0.00 -3.47 -2.27 0.00 0.00 179.45 173.35 2kks n ASP 126 N -5.39 0.66 -4.23 4.20 -0.08 -1.26 -5.08 116.55 105.37 2kks n ASP 126 Ca -0.09 -1.23 -0.13 0.00 -1.51 0.00 0.00 54.79 51.83 2kks n ASP 126 Cb 0.30 0.00 -0.10 0.00 2.34 0.00 0.00 41.12 43.66 2kks n ASP 126 CO 0.00 0.00 0.00 -0.83 0.12 0.00 0.00 177.20 176.49 2kks s GLY 127 N -0.23 1.17 -0.09 0.27 0.00 -1.26 -5.15 107.32 102.03 2kks s GLY 127 Ca 0.00 -1.56 0.02 0.00 0.00 0.00 0.00 44.72 43.18 2kks s GLY 127 CO 0.00 -1.51 -0.14 0.14 0.00 0.00 0.00 173.10 171.59 2kks s VAL 128 N -3.69 1.33 -0.02 1.40 1.01 -1.26 0.00 120.40 119.17 2kks s VAL 128 Ca 0.23 -0.56 -0.00 0.00 0.00 0.00 0.00 61.98 61.65 2kks s VAL 128 Cb 0.06 -1.22 -0.04 0.00 0.00 0.00 0.00 36.38 35.19 2kks s VAL 128 CO 0.03 0.40 0.05 -1.81 0.00 0.00 0.00 175.10 173.78 2kks s ASP 129 N 0.86 5.50 -0.21 3.32 1.01 0.05 -4.94 116.67 122.27 2kks s ASP 129 Ca -0.10 0.12 -0.16 0.00 0.71 0.00 0.00 52.55 53.12 2kks s ASP 129 Cb -0.15 -1.55 -0.04 0.00 1.01 0.00 0.00 42.92 42.19 2kks s ASP 129 CO 0.01 0.29 0.40 -0.70 0.21 0.00 0.00 175.17 175.39 2kks s GLU 130 N -1.56 4.17 0.04 8.23 2.12 -1.26 0.06 118.70 130.49 2kks s GLU 130 Ca 0.21 0.20 -0.04 0.00 0.36 0.00 0.00 54.97 55.69 2kks s GLU 130 Cb -0.12 -3.54 -0.05 0.00 0.26 0.00 0.00 34.13 30.68 2kks s GLU 130 CO 0.11 -0.06 0.27 -2.00 -0.54 0.00 0.00 175.26 173.04 2kks s GLU 131 N 1.37 3.54 0.24 4.30 2.56 -0.30 -4.95 118.70 125.47 2kks s GLU 131 Ca 0.19 -0.18 -0.09 0.00 0.00 0.00 0.00 54.97 54.89 2kks s GLU 131 Cb -0.15 -3.03 -0.07 0.00 2.00 0.00 0.00 34.13 32.89 2kks s GLU 131 CO 0.08 0.61 0.55 -1.83 -0.56 0.00 0.00 175.26 174.11 2kks s GLU 132 N -2.10 3.77 -0.22 4.30 -1.05 -1.26 -4.31 118.70 117.82 2kks s GLU 132 Ca 0.32 0.23 -0.06 0.00 -0.15 0.00 0.00 54.97 55.30 2kks s GLU 132 Cb -0.13 -2.64 -0.03 0.00 -0.44 0.00 0.00 34.13 30.89 2kks s GLU 132 CO 0.20 0.29 0.03 0.42 0.95 0.00 0.00 175.26 177.16 2kks s ILE 133 N -1.88 4.12 -0.17 1.83 -1.09 -1.26 -3.49 121.20 119.26 2kks s ILE 133 Ca 0.47 -0.24 -0.02 0.00 -2.23 0.00 0.00 60.65 58.63 2kks s ILE 133 Cb -0.11 -2.90 -0.01 0.00 -1.58 0.00 0.00 42.46 37.86 2kks s ILE 133 CO 0.23 0.39 -0.10 -0.63 -1.23 0.00 0.00 174.94 173.60 2kks s ILE 134 N 1.30 3.14 0.17 2.92 1.09 -0.77 -5.04 121.20 124.01 2kks s ILE 134 Ca 0.04 -0.60 0.08 0.00 -1.10 0.00 0.00 60.65 59.07 2kks s ILE 134 Cb -0.15 -2.37 -0.04 0.00 -1.06 0.00 0.00 42.46 38.85 2kks s ILE 134 CO 0.02 0.48 -0.04 -0.76 -0.10 0.00 0.00 174.94 174.54 2kks s LEU 135 N 0.89 3.17 0.02 2.97 1.43 -1.26 -1.46 118.68 124.45 2kks s LEU 135 Ca -0.02 -0.46 0.05 0.00 -1.03 0.00 0.00 54.13 52.66 2kks s LEU 135 Cb -0.15 -1.84 -0.02 0.00 0.03 0.00 0.00 46.19 44.21 2kks s LEU 135 CO 0.00 0.10 -0.15 -0.54 0.23 0.00 0.00 176.35 175.99 2kks s LYS 136 N -2.86 1.08 0.23 1.70 1.02 -0.26 -4.94 119.74 115.71 2kks s LYS 136 Ca 0.26 -0.70 0.13 0.00 0.02 0.00 0.00 55.97 55.68 2kks s LYS 136 Cb -0.09 -1.09 -0.01 0.00 -0.52 0.00 0.00 37.83 36.12 2kks s LYS 136 CO 0.17 0.28 1.37 0.93 -0.92 0.00 0.00 175.35 177.18 2kks h GLU 137 N 5.21 0.00 -5.70 1.68 3.07 -1.95 0.29 114.58 117.19 2kks h GLU 137 Ca -0.37 0.00 -0.49 0.00 -0.50 0.00 0.00 59.36 58.00 2kks h GLU 137 Cb 1.17 0.00 -0.14 0.00 -0.84 0.00 0.00 28.75 28.94 2kks h GLU 137 CO 0.46 0.61 -0.73 -2.00 -1.40 0.00 0.00 179.01 175.94 2kks s GLU 138 N -2.89 1.42 1.01 2.33 2.56 -1.26 -4.62 118.70 117.25 2kks s GLU 138 Ca 0.03 -1.64 -0.17 0.00 0.00 0.00 0.00 54.97 53.18 2kks s GLU 138 Cb 0.08 -1.26 0.23 0.00 2.00 0.00 0.00 34.13 35.18 2kks s GLU 138 CO 0.77 0.20 1.28 1.28 -0.56 0.00 0.00 175.26 178.23 2kks n LEU 139 N -0.45 0.00 -4.93 2.70 4.77 -1.26 -4.90 117.00 112.93 2kks n LEU 139 Ca -0.07 -1.40 -0.25 0.00 -0.03 0.00 0.00 56.01 54.26 2kks n LEU 139 Cb 0.61 -1.01 0.02 0.00 -2.33 0.00 0.00 43.42 40.71 2kks n LEU 139 CO 0.36 -1.55 0.42 -0.70 -1.33 0.00 0.00 177.39 174.59 2kks s GLU 140 N -5.81 3.01 -0.05 3.23 -6.30 -1.26 -4.84 118.70 106.68 2kks s GLU 140 Ca 0.74 -0.21 -0.04 0.00 -2.50 0.00 0.00 54.97 52.96 2kks s GLU 140 Cb -0.03 -2.40 0.01 0.00 0.00 0.00 0.00 34.13 31.71 2kks s GLU 140 CO 0.53 -0.49 0.07 0.72 0.02 0.00 0.00 175.26 176.11 2kks n HIS 141 N -2.35 -2.42 0.95 5.30 8.25 -1.26 -4.83 115.22 118.87 2kks n HIS 141 Ca 0.03 1.42 0.00 0.00 -0.26 0.00 0.00 57.72 58.91 2kks n HIS 141 Cb 0.57 -2.85 0.01 0.00 1.12 0.00 0.00 29.99 28.84 2kks n HIS 141 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2kks n HIS 142 N 0.92 0.06 -3.93 4.41 8.25 -1.26 -4.35 115.22 119.31 2kks n HIS 142 Ca -0.12 -0.09 -0.30 0.00 -0.26 0.00 0.00 57.72 56.95 2kks n HIS 142 Cb 0.19 -0.13 -0.14 0.00 1.12 0.00 0.00 29.99 31.03 2kks n HIS 142 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 2kks s HIS 143 N -0.91 3.22 -0.21 4.41 3.76 -1.26 -4.88 115.29 119.42 2kks s HIS 143 Ca 0.01 -3.16 0.11 0.00 -0.15 0.00 0.00 55.06 51.87 2kks s HIS 143 Cb 0.01 -2.84 0.42 0.00 1.11 0.00 0.00 32.58 31.28 2kks s HIS 143 CO 0.00 -0.73 1.23 0.72 -0.85 0.00 0.00 174.74 175.11 2kks n HIS 144 N 3.05 0.03 -1.16 1.40 8.25 -1.26 -4.92 115.22 120.61 2kks n HIS 144 Ca 0.06 -1.50 -0.05 0.00 -0.26 0.00 0.00 57.72 55.97 2kks n HIS 144 Cb 0.33 -0.26 -0.02 0.00 1.12 0.00 0.00 29.99 31.16 2kks n HIS 144 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2kks n HIS 145 N -1.12 0.00 -1.87 4.41 -0.00 -1.26 -5.28 115.22 110.09 2kks n HIS 145 Ca 0.19 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.37 2kks n HIS 145 Cb 0.70 -1.28 0.00 0.00 -0.12 0.00 0.00 29.99 29.28 2kks n HIS 145 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38