#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 3.24 -0.07 3.17 2.07 -1.25 -3.45 121.20 124.91 2kks s ILE 2 Ca 0.00 -0.61 0.06 0.00 -1.41 0.00 0.00 60.65 58.68 2kks s ILE 2 Cb 0.00 -2.35 -0.01 0.00 0.13 0.00 0.00 42.46 40.24 2kks s ILE 2 CO 0.00 0.54 -0.24 -0.89 -1.91 0.00 0.00 174.94 172.44 2kks s THR 3 N -0.00 2.03 0.13 4.00 2.01 0.20 -1.73 115.64 122.28 2kks s THR 3 Ca -0.03 -1.04 -0.05 0.00 0.31 0.00 0.00 61.69 60.88 2kks s THR 3 Cb -0.14 -1.72 -0.03 0.00 0.01 0.00 0.00 72.50 70.62 2kks s THR 3 CO 0.04 0.56 0.15 -1.48 -0.69 0.00 0.00 174.62 173.19 2kks s LEU 4 N -0.05 1.49 0.48 4.42 0.05 -0.17 -0.16 118.68 124.75 2kks s LEU 4 Ca -0.07 -1.02 -0.03 0.00 0.05 0.00 0.00 54.13 53.06 2kks s LEU 4 Cb -0.15 0.68 -0.01 0.00 -2.05 0.00 0.00 46.19 44.66 2kks s LEU 4 CO 0.05 -0.78 0.74 0.42 -0.55 0.00 0.00 176.35 176.23 2kks s THR 5 N -3.99 4.34 0.27 5.48 -4.23 -1.26 -1.14 115.64 115.10 2kks s THR 5 Ca 0.19 -0.17 -0.01 0.00 -1.18 0.00 0.00 61.69 60.52 2kks s THR 5 Cb 0.06 -3.64 0.26 0.00 1.34 0.00 0.00 72.50 70.52 2kks s THR 5 CO -0.01 -0.55 1.85 0.07 -0.54 0.00 0.00 174.62 175.44 2kks h LYS 6 N 0.26 1.00 -0.65 3.99 2.10 -1.44 -0.45 116.57 121.38 2kks h LYS 6 Ca -0.47 -0.06 0.06 0.00 -2.00 0.00 0.00 60.65 58.18 2kks h LYS 6 Cb 1.23 -0.23 -0.05 0.00 -0.90 0.00 0.00 32.23 32.28 2kks h LYS 6 CO 0.60 0.66 0.36 -0.22 -2.00 0.00 0.00 179.45 178.85 2kks h LYS 7 N 1.03 0.65 -0.32 0.07 3.11 -1.90 0.13 116.57 119.34 2kks h LYS 7 Ca 0.45 -0.04 -0.07 0.00 -2.81 0.00 0.00 60.65 58.18 2kks h LYS 7 Cb 0.34 -0.15 -0.02 0.00 -1.00 0.00 0.00 32.23 31.40 2kks h LYS 7 CO -0.22 0.43 -0.11 1.96 -2.81 0.00 0.00 179.45 178.69 2kks h GLN 8 N 0.66 0.54 -0.48 1.90 1.08 -1.51 0.86 115.11 118.16 2kks h GLN 8 Ca 0.29 -0.15 -0.02 0.00 -1.45 0.00 0.00 58.65 57.32 2kks h GLN 8 Cb 0.18 -0.06 -0.02 0.00 -0.05 0.00 0.00 27.48 27.53 2kks h GLN 8 CO -0.18 0.64 0.23 1.98 -0.95 0.00 0.00 178.83 180.55 2kks h MET 9 N 0.50 0.70 -0.50 1.46 4.05 -0.33 -0.85 114.93 119.95 2kks h MET 9 Ca 0.09 -0.10 0.00 0.00 -0.28 0.00 0.00 59.70 59.41 2kks h MET 9 Cb 0.49 -0.12 -0.02 0.00 -0.80 0.00 0.00 31.60 31.14 2kks h MET 9 CO 0.03 0.59 0.32 0.93 0.23 0.00 0.00 176.91 179.01 2kks h GLU 10 N 0.63 0.66 -0.19 0.39 4.39 -0.08 0.30 114.58 120.69 2kks h GLU 10 Ca 0.16 -0.04 -0.02 0.00 0.34 0.00 0.00 59.36 59.81 2kks h GLU 10 Cb 0.13 -0.15 -0.01 0.00 -0.10 0.00 0.00 28.75 28.62 2kks h GLU 10 CO -0.02 0.44 0.05 0.93 -1.16 0.00 0.00 179.01 179.25 2kks h GLU 11 N 0.68 0.30 -0.36 2.33 4.39 -0.21 0.10 114.58 121.80 2kks h GLU 11 Ca 0.18 -0.07 -0.06 0.00 0.34 0.00 0.00 59.36 59.75 2kks h GLU 11 Cb -0.07 -0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 28.53 2kks h GLU 11 CO -0.04 0.42 -0.03 0.52 -1.16 0.00 0.00 179.01 178.72 2kks h MET 12 N 0.12 0.65 -0.82 2.33 2.86 -0.66 -2.40 114.93 117.01 2kks h MET 12 Ca 0.06 -0.22 -0.01 0.00 -2.06 0.00 0.00 59.70 57.47 2kks h MET 12 Cb 0.25 -0.05 -0.04 0.00 0.06 0.00 0.00 31.60 31.82 2kks h MET 12 CO -0.00 0.78 0.47 -0.07 1.06 0.00 0.00 176.91 179.14 2kks h LEU 13 N 0.45 1.01 -0.40 1.22 3.38 -0.34 0.16 115.31 120.78 2kks h LEU 13 Ca 0.10 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 57.97 2kks h LEU 13 Cb 0.51 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.98 2kks h LEU 13 CO 0.02 0.80 0.20 0.00 0.09 0.00 0.00 178.44 179.56 2kks h ALA 14 N 1.25 0.52 -0.65 1.53 0.00 -0.72 0.11 119.26 121.30 2kks h ALA 14 Ca 0.29 -0.10 -0.08 0.00 0.00 0.00 0.00 54.91 55.01 2kks h ALA 14 Cb 0.00 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.61 2kks h ALA 14 CO -0.05 0.07 0.07 1.25 0.00 0.00 0.00 179.25 180.60 2kks h HIS 15 N 0.51 1.16 0.23 0.00 -0.00 -1.04 -1.89 115.15 114.13 2kks h HIS 15 Ca 0.14 -0.17 -0.01 0.00 -0.00 0.00 0.00 60.37 60.33 2kks h HIS 15 Cb 0.11 -0.32 0.00 0.00 -0.00 0.00 0.00 27.41 27.20 2kks h HIS 15 CO -0.01 0.99 -0.11 0.00 -0.00 0.00 0.00 177.93 178.79 2kks h ALA 16 N 1.06 -0.31 -0.20 5.26 0.00 -0.36 -1.62 119.26 123.09 2kks h ALA 16 Ca 0.19 -0.13 -0.04 0.00 0.00 0.00 0.00 54.91 54.94 2kks h ALA 16 Cb 0.47 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 2kks h ALA 16 CO 0.02 -0.60 -0.04 0.07 0.00 0.00 0.00 179.25 178.71 2kks h ARG 17 N -0.47 0.30 -0.42 0.00 0.11 -0.76 -1.16 114.38 111.98 2kks h ARG 17 Ca -0.03 -0.05 -0.14 0.00 0.10 0.00 0.00 59.98 59.85 2kks h ARG 17 Cb 0.36 -0.05 -0.01 0.00 1.11 0.00 0.00 29.97 31.38 2kks h ARG 17 CO 0.05 0.36 -0.29 0.37 0.10 0.00 0.00 179.97 180.56 2kks h GLN 18 N 0.29 0.94 0.00 0.08 4.15 -1.23 -3.20 115.11 116.13 2kks h GLN 18 Ca 0.07 -0.45 0.00 0.00 0.77 0.00 0.00 58.65 59.04 2kks h GLN 18 Cb 0.26 -0.01 0.00 0.00 0.21 0.00 0.00 27.48 27.94 2kks h GLN 18 CO 0.01 1.11 -0.25 0.00 -1.93 0.00 0.00 178.83 177.77 2kks n ALA 19 N -2.52 2.84 -1.67 3.38 0.00 -0.62 -4.89 120.51 117.02 2kks n ALA 19 Ca -0.01 -0.20 -0.40 0.00 0.00 0.00 0.00 53.44 52.83 2kks n ALA 19 Cb 0.49 -1.31 0.03 0.00 0.00 0.00 0.00 19.45 18.66 2kks n ALA 19 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 2kks n LEU 20 N -1.63 3.94 -2.10 0.00 4.77 -0.50 -0.84 117.00 120.64 2kks n LEU 20 Ca 0.06 0.99 -0.24 0.00 -0.03 0.00 0.00 56.01 56.79 2kks n LEU 20 Cb 0.36 -1.46 0.11 0.00 -2.33 0.00 0.00 43.42 40.10 2kks n LEU 20 CO 0.31 -1.11 1.25 -0.81 -1.33 0.00 0.00 177.39 175.70 2kks n PRO 21 N -0.40 2.20 -2.00 3.23 -0.04 -1.26 -5.06 135.00 131.66 2kks n PRO 21 Ca 0.10 -2.61 -0.07 0.00 -0.04 0.00 0.00 63.50 60.88 2kks n PRO 21 Cb 0.42 -2.02 0.01 0.00 -0.04 0.00 0.00 33.50 31.87 2kks n PRO 21 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 2kks n ASN 22 N -0.72 1.22 -4.76 3.54 3.02 -0.02 -4.71 115.26 112.82 2kks n ASN 22 Ca 0.51 -1.55 -0.37 0.00 -0.03 0.00 0.00 54.58 53.14 2kks n ASN 22 Cb 1.12 -0.06 0.02 0.00 -0.61 0.00 0.00 39.78 40.25 2kks n ASN 22 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 2kks s GLU 23 N -2.75 3.33 -0.31 3.52 0.41 -0.55 -4.72 118.70 117.63 2kks s GLU 23 Ca 0.13 1.87 -0.01 0.00 -0.41 0.00 0.00 54.97 56.56 2kks s GLU 23 Cb -0.01 -2.18 0.10 0.00 -1.78 0.00 0.00 34.13 30.26 2kks s GLU 23 CO 0.08 -0.93 0.11 0.00 -0.49 0.00 0.00 175.26 174.04 2kks s ALA 24 N -1.53 1.47 0.31 5.21 0.00 -1.21 -4.80 121.76 121.21 2kks s ALA 24 Ca 0.71 -1.66 0.10 0.00 0.00 0.00 0.00 51.96 51.10 2kks s ALA 24 Cb -0.31 -1.61 -0.05 0.00 0.00 0.00 0.00 23.12 21.14 2kks s ALA 24 CO 0.36 -1.69 -0.05 0.00 0.00 0.00 0.00 175.76 174.38 2kks n GLY 26 N -0.85 1.61 3.35 0.00 0.00 -0.86 -3.97 105.19 104.47 2kks n GLY 26 Ca -0.05 -0.75 -0.23 0.00 0.00 0.00 0.00 46.02 45.00 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 2.44 -0.13 0.99 1.43 0.77 -2.81 118.68 121.37 2kks s LEU 27 Ca 0.00 -0.87 0.02 0.00 -1.03 0.00 0.00 54.13 52.25 2kks s LEU 27 Cb 0.00 -0.89 -0.00 0.00 0.03 0.00 0.00 46.19 45.33 2kks s LEU 27 CO 0.00 -0.01 -0.18 -0.76 0.23 0.00 0.00 176.35 175.63 2kks s LEU 28 N -2.69 2.37 -0.00 1.79 1.43 -0.05 -0.20 118.68 121.33 2kks s LEU 28 Ca 0.17 -0.47 0.07 0.00 -1.03 0.00 0.00 54.13 52.87 2kks s LEU 28 Cb -0.06 -1.51 -0.02 0.00 0.03 0.00 0.00 46.19 44.63 2kks s LEU 28 CO 0.07 0.13 -0.23 -0.83 0.23 0.00 0.00 176.35 175.73 2kks s GLY 29 N 0.51 1.15 0.00 -3.19 0.00 -0.40 -0.85 107.32 104.55 2kks s GLY 29 Ca -0.12 -1.03 0.00 0.00 0.00 0.00 0.00 44.72 43.57 2kks s GLY 29 CO 0.05 -0.88 0.00 0.61 0.00 0.00 0.00 173.10 172.88 2kks n GLY 30 N 2.35 -0.75 3.20 0.20 0.00 -0.60 -1.82 105.19 107.77 2kks n GLY 30 Ca -0.16 -0.32 -0.29 0.00 0.00 0.00 0.00 46.02 45.26 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 -0.86 2.17 -0.21 1.61 0.52 0.01 -0.67 118.95 121.52 2kks s ARG 31 Ca 0.00 -0.75 -0.03 0.00 -0.52 0.00 0.00 55.73 54.43 2kks s ARG 31 Cb 0.00 -1.85 -0.01 0.00 0.52 0.00 0.00 34.95 33.61 2kks s ARG 31 CO 0.00 0.31 -0.07 -0.98 0.02 0.00 0.00 175.30 174.58 2kks s ARG 32 N -0.05 3.35 -0.41 3.54 1.70 -1.26 0.17 118.95 125.98 2kks s ARG 32 Ca -0.04 -0.65 0.05 0.00 -0.47 0.00 0.00 55.73 54.62 2kks s ARG 32 Cb -0.13 -2.93 0.51 0.00 -0.57 0.00 0.00 34.95 31.84 2kks s ARG 32 CO 0.03 -0.15 1.62 -3.47 -1.08 0.00 0.00 175.30 172.26 2kks n ASP 33 N 4.62 4.54 0.00 -2.89 2.03 0.31 -4.95 116.55 120.21 2kks n ASP 33 Ca -0.18 -3.76 0.00 0.00 0.52 0.00 0.00 54.79 51.37 2kks n ASP 33 Cb 0.51 -0.69 0.00 0.00 -0.72 0.00 0.00 41.12 40.22 2kks n ASP 33 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2kks n GLY 34 N -0.99 1.27 0.05 0.27 0.00 -1.26 -4.67 105.19 99.86 2kks n GLY 34 Ca 0.47 -0.55 -0.02 0.00 0.00 0.00 0.00 46.02 45.92 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 0.00 1.30 -4.73 1.61 -0.08 -1.26 -4.97 116.55 108.42 2kks n ASP 35 Ca 0.00 0.00 -0.41 0.00 -1.51 0.00 0.00 54.79 52.87 2kks n ASP 35 Cb 0.00 1.18 -0.04 0.00 2.34 0.00 0.00 41.12 44.60 2kks n ASP 35 CO 0.00 0.00 0.00 1.51 0.12 0.00 0.00 177.20 178.83 2kks s ASP 36 N -4.50 7.48 -0.12 1.67 1.47 -1.26 -4.64 116.67 116.76 2kks s ASP 36 Ca -0.07 1.76 -0.00 0.00 1.18 0.00 0.00 52.55 55.42 2kks s ASP 36 Cb 0.07 -2.58 0.03 0.00 -0.34 0.00 0.00 42.92 40.10 2kks s ASP 36 CO 0.64 -0.06 -0.07 -0.13 0.68 0.00 0.00 175.17 176.23 2kks s ARG 37 N -0.02 1.51 -0.21 2.11 0.52 -1.22 -0.53 118.95 121.10 2kks s ARG 37 Ca 0.46 -0.30 -0.04 0.00 -0.52 0.00 0.00 55.73 55.33 2kks s ARG 37 Cb -0.23 -1.67 -0.01 0.00 0.52 0.00 0.00 34.95 33.56 2kks s ARG 37 CO 0.29 -0.30 -0.05 -1.58 0.02 0.00 0.00 175.30 173.69 2kks s TRP 38 N 1.70 2.95 -0.51 -0.53 0.51 0.13 -0.63 118.94 122.56 2kks s TRP 38 Ca 0.04 -0.92 -0.22 0.00 -2.12 0.00 0.00 56.10 52.88 2kks s TRP 38 Cb -0.13 -2.09 0.04 0.00 -0.81 0.00 0.00 33.47 30.48 2kks s TRP 38 CO -0.08 -0.53 0.79 0.08 -0.51 0.00 0.00 176.95 176.69 2kks s VAL 39 N 1.41 4.63 -0.23 4.03 1.01 0.77 -0.81 120.40 131.21 2kks s VAL 39 Ca 0.05 0.04 0.22 0.00 0.00 0.00 0.00 61.98 62.29 2kks s VAL 39 Cb -0.14 -4.39 -0.11 0.00 0.00 0.00 0.00 36.38 31.74 2kks s VAL 39 CO -0.03 -0.90 0.89 -0.62 0.00 0.00 0.00 175.10 174.44 2kks n GLU 40 N 6.81 0.57 -3.54 2.72 1.02 -1.03 -4.17 120.64 123.02 2kks n GLU 40 Ca -0.01 0.02 -0.09 0.00 -0.02 0.00 0.00 57.16 57.06 2kks n GLU 40 Cb 0.47 -1.71 -0.09 0.00 -0.02 0.00 0.00 31.44 30.09 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 -3.38 0.33 0.11 3.49 3.52 -0.76 -4.99 118.95 117.27 2kks s ARG 41 Ca -0.02 0.85 -0.24 0.00 -0.13 0.00 0.00 55.73 56.19 2kks s ARG 41 Cb 0.11 0.04 -0.07 0.00 -1.56 0.00 0.00 34.95 33.48 2kks s ARG 41 CO 0.82 -0.39 0.73 0.08 -0.81 0.00 0.00 175.30 175.73 2kks s VAL 42 N 2.59 4.54 -0.71 7.11 1.01 -1.26 -1.27 120.40 132.41 2kks s VAL 42 Ca 0.04 1.59 -0.03 0.00 0.00 0.00 0.00 61.98 63.57 2kks s VAL 42 Cb -0.13 -4.08 0.18 0.00 0.00 0.00 0.00 36.38 32.34 2kks s VAL 42 CO -0.14 0.48 0.54 -0.31 0.00 0.00 0.00 175.10 175.68 2kks s TYR 43 N -0.83 3.54 -0.78 5.22 1.51 0.71 -4.93 117.35 121.79 2kks s TYR 43 Ca 0.35 -2.76 -0.25 0.00 -1.01 0.00 0.00 57.07 53.39 2kks s TYR 43 Cb -0.22 -3.24 -0.06 0.00 -0.11 0.00 0.00 41.96 38.33 2kks s TYR 43 CO 0.24 -0.82 2.06 -2.14 -1.11 0.00 0.00 175.55 173.78 2kks s PRO 44 N -0.40 2.33 0.59 -1.71 0.02 -1.26 -0.16 135.00 134.41 2kks s PRO 44 Ca 0.20 0.21 -0.09 0.00 0.02 0.00 0.00 61.00 61.34 2kks s PRO 44 Cb -0.16 -4.82 -0.02 0.00 0.02 0.00 0.00 34.50 29.52 2kks s PRO 44 CO -0.06 -3.45 0.95 -1.17 -0.33 0.00 0.00 177.00 172.94 2kks s LEU 45 N 11.02 3.29 0.27 -5.54 2.96 -1.25 -4.98 118.68 124.45 2kks s LEU 45 Ca 0.76 1.10 -0.29 0.00 -0.22 0.00 0.00 54.13 55.48 2kks s LEU 45 Cb -0.10 -4.04 -0.09 0.00 0.50 0.00 0.00 46.19 42.45 2kks s LEU 45 CO 0.08 -0.90 1.16 0.21 -1.32 0.00 0.00 176.35 175.57 2kks s ASN 46 N -4.21 7.14 -0.37 3.68 2.47 -1.26 -4.69 114.94 117.69 2kks s ASN 46 Ca 0.53 2.34 -0.24 0.00 0.42 0.00 0.00 52.86 55.91 2kks s ASN 46 Cb -0.11 -2.63 0.01 0.00 -1.45 0.00 0.00 41.25 37.08 2kks s ASN 46 CO 0.49 -0.26 0.86 0.20 -3.72 0.00 0.00 177.10 174.67 2kks s ASN 47 N -0.62 6.60 0.01 -4.21 -0.87 -1.26 -4.77 114.94 109.81 2kks s ASN 47 Ca 0.47 0.43 -0.05 0.00 -1.57 0.00 0.00 52.86 52.13 2kks s ASN 47 Cb -0.34 -2.43 -0.03 0.00 -0.02 0.00 0.00 41.25 38.44 2kks s ASN 47 CO 0.42 -0.81 0.92 -0.07 -2.57 0.00 0.00 177.10 174.99 2kks h LEU 48 N 9.95 -0.16 0.10 0.60 -0.00 -1.94 -3.38 115.31 120.49 2kks h LEU 48 Ca -0.24 0.01 -0.24 0.00 -0.00 0.00 0.00 57.88 57.40 2kks h LEU 48 Cb 1.09 0.04 -0.00 0.00 -0.00 0.00 0.00 40.66 41.78 2kks h LEU 48 CO 0.95 -0.10 -1.23 -2.24 -0.00 0.00 0.00 178.44 175.82 2kks h ASP 49 N -0.21 0.34 -5.91 -0.43 2.03 -1.93 -3.49 116.42 106.82 2kks h ASP 49 Ca -0.02 -0.85 -0.39 0.00 -0.73 0.00 0.00 57.03 55.05 2kks h ASP 49 Cb 0.14 -0.11 0.10 0.00 -0.83 0.00 0.00 39.33 38.63 2kks h ASP 49 CO 0.03 1.54 -0.79 1.67 -1.03 0.00 0.00 179.24 180.66 2kks n GLN 50 N -4.03 -5.94 -2.04 4.15 7.27 -1.26 -4.97 117.38 110.56 2kks n GLN 50 Ca -0.23 0.73 -0.33 0.00 0.07 0.00 0.00 57.00 57.24 2kks n GLN 50 Cb 0.85 -5.55 0.01 0.00 2.41 0.00 0.00 30.24 27.96 2kks n GLN 50 CO 0.00 0.00 0.00 -1.12 0.07 0.00 0.00 177.06 176.01 2kks s SER 51 N -4.18 5.72 0.31 1.69 0.01 -1.20 -4.30 113.70 111.74 2kks s SER 51 Ca 0.11 1.85 0.26 0.00 1.31 0.00 0.00 55.95 59.48 2kks s SER 51 Cb -0.05 -2.54 1.02 0.00 0.21 0.00 0.00 66.02 64.66 2kks s SER 51 CO 0.77 -1.21 1.76 1.55 0.41 0.00 0.00 173.24 176.53 2kks h PRO 52 N 0.46 0.00 0.00 12.44 0.13 -1.92 -1.46 132.00 141.65 2kks h PRO 52 Ca -0.47 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.62 2kks h PRO 52 Cb 1.22 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.35 2kks h PRO 52 CO 0.57 0.00 -0.77 0.39 -0.23 0.00 0.00 178.00 177.96 2kks n GLU 53 N -2.40 0.31 -4.01 0.86 1.02 -1.26 -4.60 120.64 110.57 2kks n GLU 53 Ca 0.02 0.13 -0.25 0.00 -0.02 0.00 0.00 57.16 57.04 2kks n GLU 53 Cb 0.27 -1.05 -0.05 0.00 -0.02 0.00 0.00 31.44 30.58 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 -2.50 2.42 0.05 -0.32 3.76 -1.26 -4.96 115.29 112.49 2kks s HIS 54 Ca -0.18 -0.63 -0.00 0.00 -0.15 0.00 0.00 55.06 54.10 2kks s HIS 54 Cb 0.03 -1.98 -0.04 0.00 1.11 0.00 0.00 32.58 31.71 2kks s HIS 54 CO 0.26 0.01 -0.04 -0.59 -0.85 0.00 0.00 174.74 173.53 2kks s PHE 55 N -2.62 0.55 -0.17 1.40 -0.71 -1.26 -3.25 117.98 111.92 2kks s PHE 55 Ca 0.39 -0.90 -0.21 0.00 -1.04 0.00 0.00 56.93 55.17 2kks s PHE 55 Cb 0.01 -0.38 0.05 0.00 -1.21 0.00 0.00 43.02 41.50 2kks s PHE 55 CO 0.22 -0.28 0.56 -1.12 -1.34 0.00 0.00 175.22 173.26 2kks s SER 56 N -2.59 -0.57 0.11 1.98 0.01 -1.26 -5.07 113.70 106.31 2kks s SER 56 Ca 0.03 1.00 0.09 0.00 1.31 0.00 0.00 55.95 58.37 2kks s SER 56 Cb 0.03 1.01 -0.04 0.00 0.21 0.00 0.00 66.02 67.23 2kks s SER 56 CO -0.07 -0.27 -0.19 -0.04 0.41 0.00 0.00 173.24 173.08 2kks s MET 57 N -0.04 1.77 0.14 12.44 -1.94 -1.26 -3.72 119.30 126.69 2kks s MET 57 Ca -0.03 -1.18 -0.24 0.00 -1.71 0.00 0.00 55.69 52.54 2kks s MET 57 Cb -0.04 -2.09 -0.08 0.00 2.01 0.00 0.00 34.83 34.64 2kks s MET 57 CO 0.02 0.48 0.74 0.34 -0.01 0.00 0.00 175.02 176.60 2kks s ASP 58 N -2.03 7.32 0.30 3.03 -1.08 -1.26 -4.97 116.67 117.97 2kks s ASP 58 Ca 0.17 1.57 0.10 0.00 -0.52 0.00 0.00 52.55 53.87 2kks s ASP 58 Cb -0.10 -2.47 0.45 0.00 -1.46 0.00 0.00 42.92 39.33 2kks s ASP 58 CO 0.09 0.21 1.67 -0.65 0.52 0.00 0.00 175.17 177.01 2kks h PRO 59 N 4.46 0.03 -0.03 4.34 0.11 -2.00 0.40 132.00 139.31 2kks h PRO 59 Ca -0.47 -0.02 -0.19 0.00 0.11 0.00 0.00 66.00 65.43 2kks h PRO 59 Cb 1.21 0.00 0.01 0.00 0.11 0.00 0.00 31.00 32.33 2kks h PRO 59 CO 0.66 0.56 -0.74 -0.09 -0.21 0.00 0.00 178.00 178.18 2kks h ARG 60 N 0.02 0.55 -0.55 1.05 2.43 -1.99 0.54 114.38 116.43 2kks h ARG 60 Ca -0.00 -0.55 -0.02 0.00 -0.81 0.00 0.00 59.98 58.60 2kks h ARG 60 Cb 0.97 0.15 -0.03 0.00 -0.42 0.00 0.00 29.97 30.64 2kks h ARG 60 CO 0.07 1.18 0.28 0.93 -1.51 0.00 0.00 179.97 180.91 2kks h GLU 61 N 0.13 0.79 -0.45 0.20 4.39 -1.95 -2.42 114.58 115.26 2kks h GLU 61 Ca -0.08 -0.11 -0.02 0.00 0.34 0.00 0.00 59.36 59.49 2kks h GLU 61 Cb 1.41 -0.14 -0.02 0.00 -0.10 0.00 0.00 28.75 29.90 2kks h GLU 61 CO 0.15 0.63 0.22 0.37 -1.16 0.00 0.00 179.01 179.22 2kks h GLN 62 N 0.74 0.65 -0.67 2.33 4.15 -0.89 -2.78 115.11 118.64 2kks h GLN 62 Ca 0.19 -0.09 0.06 0.00 0.77 0.00 0.00 58.65 59.58 2kks h GLN 62 Cb 0.10 -0.12 -0.06 0.00 0.21 0.00 0.00 27.48 27.62 2kks h GLN 62 CO -0.03 0.55 0.37 1.25 -1.93 0.00 0.00 178.83 179.05 2kks h LEU 63 N 0.59 0.55 -1.10 -2.39 5.85 -0.69 0.87 115.31 118.98 2kks h LEU 63 Ca 0.16 0.03 -0.00 0.00 0.84 0.00 0.00 57.88 58.91 2kks h LEU 63 Cb 0.11 -0.08 -0.04 0.00 0.37 0.00 0.00 40.66 41.02 2kks h LEU 63 CO -0.02 0.35 0.51 0.74 -0.34 0.00 0.00 178.44 179.68 2kks h THR 64 N 0.68 1.23 -0.08 1.05 2.02 -1.26 -0.09 112.91 116.47 2kks h THR 64 Ca 0.30 -0.48 -0.11 0.00 0.77 0.00 0.00 66.41 66.89 2kks h THR 64 Cb 0.19 0.04 0.00 0.00 -1.74 0.00 0.00 68.15 66.65 2kks h THR 64 CO -0.19 0.23 -0.37 0.00 0.37 0.00 0.00 175.52 175.57 2kks h ALA 65 N 1.42 0.15 -0.50 6.16 0.00 -1.02 -3.08 119.26 122.38 2kks h ALA 65 Ca 0.30 -0.46 -0.05 0.00 0.00 0.00 0.00 54.91 54.70 2kks h ALA 65 Cb -0.06 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 2kks h ALA 65 CO -0.06 0.24 0.12 0.28 0.00 0.00 0.00 179.25 179.83 2kks h VAL 66 N -0.08 1.21 -0.68 0.00 2.07 -0.63 -0.53 116.25 117.62 2kks h VAL 66 Ca -0.03 -0.77 -0.02 0.00 0.82 0.00 0.00 66.70 66.70 2kks h VAL 66 Cb 1.02 0.71 -0.03 0.00 -1.52 0.00 0.00 31.29 31.47 2kks h VAL 66 CO 0.08 0.29 0.33 0.50 0.02 0.00 0.00 177.57 178.79 2kks h LYS 67 N 0.73 0.97 -0.27 1.57 3.64 -1.05 0.18 116.57 122.34 2kks h LYS 67 Ca 0.16 -0.14 -0.17 0.00 -1.27 0.00 0.00 60.65 59.23 2kks h LYS 67 Cb 0.28 -0.18 -0.00 0.00 -0.41 0.00 0.00 32.23 31.92 2kks h LYS 67 CO -0.00 0.77 -0.52 0.22 -2.27 0.00 0.00 179.45 177.65 2kks h ASP 68 N 0.94 0.86 -0.19 4.20 3.58 -1.38 -0.76 116.42 123.68 2kks h ASP 68 Ca 0.23 -0.45 0.02 0.00 0.42 0.00 0.00 57.03 57.26 2kks h ASP 68 Cb 0.11 -0.25 -0.02 0.00 1.72 0.00 0.00 39.33 40.89 2kks h ASP 68 CO -0.03 1.22 0.04 -0.03 -2.88 0.00 0.00 179.24 177.55 2kks h MET 69 N 0.61 0.11 0.00 0.28 4.05 -0.62 -1.78 114.93 117.58 2kks h MET 69 Ca 0.02 -0.01 -0.11 0.00 -0.28 0.00 0.00 59.70 59.33 2kks h MET 69 Cb 1.10 -0.02 -0.02 0.00 -0.80 0.00 0.00 31.60 31.86 2kks h MET 69 CO 0.11 0.07 -0.51 -0.09 0.23 0.00 0.00 176.91 176.73 2kks h ARG 70 N 0.11 0.00 -0.34 0.39 2.43 -0.62 0.66 114.38 117.01 2kks h ARG 70 Ca 0.09 0.00 -0.06 0.00 -0.81 0.00 0.00 59.98 59.19 2kks h ARG 70 Cb 0.08 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.61 2kks h ARG 70 CO -0.11 0.51 -0.05 -0.22 -1.51 0.00 0.00 179.97 178.58 2kks h LYS 71 N 0.00 0.55 0.00 0.20 3.64 -0.57 -2.06 116.57 118.33 2kks h LYS 71 Ca -0.01 -0.14 0.00 0.00 -1.27 0.00 0.00 60.65 59.24 2kks h LYS 71 Cb 1.01 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 32.76 2kks h LYS 71 CO 0.07 0.61 -0.51 -0.97 -2.27 0.00 0.00 179.45 176.38 2kks h ASN 72 N 0.52 0.00 0.00 4.20 -0.00 -1.15 -3.48 115.58 115.66 2kks h ASN 72 Ca 0.10 -0.01 0.00 0.00 -0.00 0.00 0.00 56.30 56.40 2kks h ASN 72 Cb 0.41 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 38.73 2kks h ASN 72 CO 0.02 0.00 0.00 0.61 -0.00 0.00 0.00 177.43 178.06 2kks n GLY 73 N 1.15 0.96 3.47 1.57 0.00 -0.77 -5.12 105.19 106.45 2kks n GLY 73 Ca 0.02 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.82 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 -1.84 2.03 0.21 1.61 0.51 0.17 -4.95 118.94 116.69 2kks s TRP 74 Ca 0.00 -0.86 0.05 0.00 -2.12 0.00 0.00 56.10 53.17 2kks s TRP 74 Cb 0.00 -1.31 -0.05 0.00 -0.81 0.00 0.00 33.47 31.30 2kks s TRP 74 CO 0.00 0.13 -0.06 0.14 -0.51 0.00 0.00 176.95 176.66 2kks s VAL 75 N -3.15 1.25 -0.06 4.03 -7.23 0.15 -3.46 120.40 111.94 2kks s VAL 75 Ca 0.35 -2.08 -0.30 0.00 -1.81 0.00 0.00 61.98 58.14 2kks s VAL 75 Cb 0.08 -2.18 -0.04 0.00 0.56 0.00 0.00 36.38 34.80 2kks s VAL 75 CO 0.15 -0.47 1.32 -0.32 -0.31 0.00 0.00 175.10 175.46 2kks s MET 76 N -3.78 4.29 -0.00 4.82 1.75 -1.26 -1.56 119.30 123.55 2kks s MET 76 Ca 0.25 1.81 0.21 0.00 -1.25 0.00 0.00 55.69 56.71 2kks s MET 76 Cb 0.04 -3.63 -0.21 0.00 2.84 0.00 0.00 34.83 33.86 2kks s MET 76 CO 0.07 -0.57 0.83 1.28 -0.65 0.00 0.00 175.02 175.97 2kks n LEU 77 N 5.67 0.72 0.00 4.11 4.77 -0.03 -4.95 117.00 127.29 2kks n LEU 77 Ca 0.13 -0.33 0.00 0.00 -0.03 0.00 0.00 56.01 55.78 2kks n LEU 77 Cb 0.45 -0.01 0.00 0.00 -2.33 0.00 0.00 43.42 41.52 2kks n LEU 77 CO 0.57 0.17 0.00 0.61 -1.33 0.00 0.00 177.39 177.41 2kks n GLY 78 N 1.43 0.59 3.35 -0.72 0.00 -1.24 -0.93 105.19 107.68 2kks n GLY 78 Ca 0.02 -1.55 -0.13 0.00 0.00 0.00 0.00 46.02 44.36 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 0.40 0.05 1.61 2.20 -0.53 -0.87 114.94 113.81 2kks s ASN 79 Ca 0.00 -1.34 0.01 0.00 -0.94 0.00 0.00 52.86 50.59 2kks s ASN 79 Cb 0.00 0.49 -0.03 0.00 -2.00 0.00 0.00 41.25 39.71 2kks s ASN 79 CO 0.00 -1.01 -0.05 0.72 -2.94 0.00 0.00 177.10 173.82 2kks s PHE 80 N -3.87 0.60 -0.23 1.54 -0.71 -1.12 -1.24 117.98 112.93 2kks s PHE 80 Ca 0.34 -0.77 -0.19 0.00 -1.04 0.00 0.00 56.93 55.27 2kks s PHE 80 Cb 0.03 -0.38 0.06 0.00 -1.21 0.00 0.00 43.02 41.53 2kks s PHE 80 CO 0.15 -0.20 0.60 -3.38 -1.34 0.00 0.00 175.22 171.05 2kks s HIS 81 N -2.66 -0.74 -0.00 3.49 -3.43 0.25 -2.02 115.29 110.17 2kks s HIS 81 Ca -0.01 1.70 0.08 0.00 -0.80 0.00 0.00 55.06 56.02 2kks s HIS 81 Cb -0.01 0.32 -0.02 0.00 -1.43 0.00 0.00 32.58 31.43 2kks s HIS 81 CO -0.04 -0.37 -0.24 0.45 -2.00 0.00 0.00 174.74 172.54 2kks s SER 82 N 0.71 2.83 -0.01 7.38 0.15 -0.95 -2.87 113.70 120.94 2kks s SER 82 Ca -0.03 -0.46 0.06 0.00 0.70 0.00 0.00 55.95 56.22 2kks s SER 82 Cb -0.05 -0.30 -0.03 0.00 -1.71 0.00 0.00 66.02 63.93 2kks s SER 82 CO -0.05 0.28 -0.18 -1.00 1.20 0.00 0.00 173.24 173.49 2kks s HIS 83 N -0.62 2.56 -0.14 3.44 3.76 -0.30 -3.28 115.29 120.72 2kks s HIS 83 Ca 0.09 -0.26 -0.13 0.00 -0.15 0.00 0.00 55.06 54.62 2kks s HIS 83 Cb -0.09 -1.53 -0.10 0.00 1.11 0.00 0.00 32.58 31.96 2kks s HIS 83 CO -0.00 0.16 0.16 -1.00 -0.85 0.00 0.00 174.74 173.22 2kks h PRO 84 N 5.05 0.00 -0.94 8.40 0.13 -1.84 0.70 132.00 143.50 2kks h PRO 84 Ca -0.46 0.00 -0.63 0.00 -0.87 0.00 0.00 66.00 64.04 2kks h PRO 84 Cb 1.15 0.00 -0.31 0.00 0.13 0.00 0.00 31.00 31.96 2kks h PRO 84 CO 0.48 0.40 0.53 0.00 -0.23 0.00 0.00 178.00 179.19 2kks n ALA 85 N -3.08 6.01 -3.15 -0.56 0.00 -1.26 -1.34 120.51 117.13 2kks n ALA 85 Ca -0.10 -3.49 -0.13 0.00 0.00 0.00 0.00 53.44 49.72 2kks n ALA 85 Cb 0.30 -1.47 -0.07 0.00 0.00 0.00 0.00 19.45 18.22 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 -4.65 0.06 1.01 0.00 -4.23 -1.26 -5.05 115.64 101.52 2kks s THR 86 Ca 0.61 -0.47 -0.12 0.00 -1.18 0.00 0.00 61.69 60.53 2kks s THR 86 Cb 0.49 -0.93 0.19 0.00 1.34 0.00 0.00 72.50 73.59 2kks s THR 86 CO 0.01 -0.26 1.09 -2.84 -0.54 0.00 0.00 174.62 172.07 2kks s PRO 87 N -2.40 0.36 -1.14 3.99 0.02 -1.26 -4.56 135.00 130.02 2kks s PRO 87 Ca -0.06 0.55 -0.07 0.00 0.02 0.00 0.00 61.00 61.44 2kks s PRO 87 Cb -0.01 -1.73 0.26 0.00 0.02 0.00 0.00 34.50 33.05 2kks s PRO 87 CO -0.02 -2.78 1.46 0.00 -0.33 0.00 0.00 177.00 175.33 2kks n ALA 88 N -4.22 4.86 -3.36 -1.55 0.00 -1.26 -4.84 120.51 110.15 2kks n ALA 88 Ca 0.05 -4.63 -0.15 0.00 0.00 0.00 0.00 53.44 48.71 2kks n ALA 88 Cb 0.57 -2.56 -0.07 0.00 0.00 0.00 0.00 19.45 17.38 2kks n ALA 88 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 2kks s ARG 89 N -1.43 0.84 0.19 0.00 0.52 -1.26 -4.90 118.95 112.91 2kks s ARG 89 Ca 0.34 0.01 -0.32 0.00 -0.52 0.00 0.00 55.73 55.24 2kks s ARG 89 Cb 0.01 0.38 -0.11 0.00 0.52 0.00 0.00 34.95 35.76 2kks s ARG 89 CO 0.03 -0.25 1.66 -2.14 0.02 0.00 0.00 175.30 174.63 2kks s PRO 90 N -1.25 4.16 0.62 3.54 0.02 -1.26 -5.02 135.00 135.81 2kks s PRO 90 Ca -0.12 2.50 -0.05 0.00 0.02 0.00 0.00 61.00 63.35 2kks s PRO 90 Cb -0.03 -3.12 0.13 0.00 0.02 0.00 0.00 34.50 31.51 2kks s PRO 90 CO 0.07 -0.69 0.85 0.43 -0.33 0.00 0.00 177.00 177.32 2kks n SER 91 N 4.01 0.60 -0.17 2.53 7.64 -1.26 -4.86 113.62 122.10 2kks n SER 91 Ca 0.15 -1.63 -0.08 0.00 1.01 0.00 0.00 58.87 58.32 2kks n SER 91 Cb 0.37 -0.60 0.01 0.00 -1.01 0.00 0.00 64.21 62.98 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 -1.13 0.64 -0.03 -0.43 0.00 -2.00 -1.57 119.26 114.74 2kks h ALA 92 Ca -0.28 -0.16 -0.17 0.00 0.00 0.00 0.00 54.91 54.30 2kks h ALA 92 Cb 0.89 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 2kks h ALA 92 CO 0.25 0.26 -0.73 0.93 0.00 0.00 0.00 179.25 179.96 2kks h GLU 93 N 0.65 0.18 -0.93 0.00 3.07 -2.00 -3.13 114.58 112.43 2kks h GLU 93 Ca 0.16 -0.16 0.03 0.00 -0.50 0.00 0.00 59.36 58.90 2kks h GLU 93 Cb 0.22 0.04 -0.05 0.00 -0.84 0.00 0.00 28.75 28.11 2kks h GLU 93 CO -0.01 0.83 0.60 0.22 -1.40 0.00 0.00 179.01 179.26 2kks h ASP 94 N 0.12 1.00 -0.73 1.42 1.82 -1.82 0.44 116.42 118.68 2kks h ASP 94 Ca -0.02 -0.01 0.10 0.00 -0.39 0.00 0.00 57.03 56.71 2kks h ASP 94 Cb 1.30 -0.23 -0.05 0.00 0.68 0.00 0.00 39.33 41.03 2kks h ASP 94 CO 0.11 0.69 0.48 0.50 -1.61 0.00 0.00 179.24 179.41 2kks h LYS 95 N 1.17 0.57 0.00 0.28 1.63 -1.24 -0.65 116.57 118.33 2kks h LYS 95 Ca 0.37 -0.03 0.00 0.00 -0.85 0.00 0.00 60.65 60.13 2kks h LYS 95 Cb 0.00 -0.13 0.00 0.00 -0.60 0.00 0.00 32.23 31.50 2kks h LYS 95 CO -0.12 0.38 0.00 0.00 -3.45 0.00 0.00 179.45 176.26 2kks h ARG 96 N 0.58 0.00 -0.02 1.90 3.08 -0.94 -2.87 114.38 116.11 2kks h ARG 96 Ca 0.34 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.39 2kks h ARG 96 Cb 0.53 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.58 2kks h ARG 96 CO -0.12 0.00 -0.11 1.28 -1.07 0.00 0.00 179.97 179.95 2kks n LEU 97 N -2.91 2.54 -4.55 3.04 4.77 -0.29 -4.80 117.00 114.81 2kks n LEU 97 Ca 0.02 -0.86 -0.42 0.00 -0.03 0.00 0.00 56.01 54.72 2kks n LEU 97 Cb 0.37 -0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.43 2kks n LEU 97 CO 0.28 0.43 1.49 0.00 -1.33 0.00 0.00 177.39 178.27 2kks s ALA 98 N -2.12 2.93 -1.82 -1.18 0.00 -0.99 -4.70 121.76 113.87 2kks s ALA 98 Ca 0.27 -2.46 0.17 0.00 0.00 0.00 0.00 51.96 49.94 2kks s ALA 98 Cb 0.20 -4.48 0.06 0.00 0.00 0.00 0.00 23.12 18.90 2kks s ALA 98 CO 0.37 -3.46 0.95 1.19 0.00 0.00 0.00 175.76 174.81 2kks n PHE 99 N 8.42 0.00 -2.26 0.00 3.72 -1.26 -4.98 117.46 121.10 2kks n PHE 99 Ca 0.34 0.00 -0.39 0.00 -0.05 0.00 0.00 57.45 57.35 2kks n PHE 99 Cb 0.50 0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 39.02 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 -1.72 6.64 -0.05 4.37 1.11 -1.26 -4.98 116.67 120.79 2kks s ASP 100 Ca 0.17 2.44 -0.20 0.00 0.18 0.00 0.00 52.55 55.14 2kks s ASP 100 Cb 0.14 -2.63 -0.14 0.00 1.07 0.00 0.00 42.92 41.36 2kks s ASP 100 CO 0.33 -0.60 0.82 1.55 1.18 0.00 0.00 175.17 178.45 2kks h PRO 101 N 2.94 -0.27 0.00 8.23 0.13 -1.93 -3.42 132.00 137.67 2kks h PRO 101 Ca -0.49 0.02 -0.06 0.00 -0.87 0.00 0.00 66.00 64.60 2kks h PRO 101 Cb 1.23 0.06 -0.11 0.00 0.13 0.00 0.00 31.00 32.32 2kks h PRO 101 CO 0.64 0.10 -0.43 0.43 -0.23 0.00 0.00 178.00 178.51 2kks n SER 102 N -4.96 0.02 -4.90 1.44 7.64 -1.26 -4.90 113.62 106.70 2kks n SER 102 Ca -0.07 -1.71 -0.29 0.00 1.01 0.00 0.00 58.87 57.81 2kks n SER 102 Cb 0.25 -0.07 0.01 0.00 -1.01 0.00 0.00 64.21 63.39 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 0.00 3.38 -0.10 -3.43 1.43 -1.26 -5.03 118.68 113.67 2kks s LEU 103 Ca 0.07 1.06 -0.22 0.00 -1.03 0.00 0.00 54.13 54.00 2kks s LEU 103 Cb 0.08 -4.01 -0.03 0.00 0.03 0.00 0.00 46.19 42.26 2kks s LEU 103 CO -0.04 -0.81 0.67 -0.44 0.23 0.00 0.00 176.35 175.96 2kks s SER 104 N -4.18 6.90 -0.50 2.29 0.01 -0.11 -4.58 113.70 113.53 2kks s SER 104 Ca 0.52 1.08 -0.17 0.00 1.31 0.00 0.00 55.95 58.69 2kks s SER 104 Cb -0.11 -2.39 0.07 0.00 0.21 0.00 0.00 66.02 63.80 2kks s SER 104 CO 0.48 -0.15 0.52 -0.31 0.41 0.00 0.00 173.24 174.20 2kks s TYR 105 N 1.06 3.14 -0.24 2.43 2.02 0.40 -1.45 117.35 124.71 2kks s TYR 105 Ca 0.35 -0.76 -0.21 0.00 -0.37 0.00 0.00 57.07 56.08 2kks s TYR 105 Cb -0.17 -3.41 -0.02 0.00 -0.40 0.00 0.00 41.96 37.97 2kks s TYR 105 CO 0.15 -0.94 0.65 -0.51 -1.57 0.00 0.00 175.55 173.34 2kks s LEU 106 N 2.16 4.09 -0.16 -1.29 1.02 -0.37 -0.10 118.68 124.01 2kks s LEU 106 Ca 0.10 0.78 0.00 0.00 0.02 0.00 0.00 54.13 55.03 2kks s LEU 106 Cb -0.22 -2.90 0.01 0.00 0.02 0.00 0.00 46.19 43.09 2kks s LEU 106 CO 0.09 -0.36 -0.17 -0.63 0.02 0.00 0.00 176.35 175.30 2kks s ILE 107 N 2.38 2.46 -0.13 -0.59 1.01 -0.33 -0.58 121.20 125.42 2kks s ILE 107 Ca 0.28 -0.83 -0.02 0.00 0.00 0.00 0.00 60.65 60.08 2kks s ILE 107 Cb -0.16 -2.04 -0.03 0.00 0.01 0.00 0.00 42.46 40.25 2kks s ILE 107 CO 0.09 0.52 -0.05 -0.63 0.00 0.00 0.00 174.94 174.87 2kks s ILE 108 N 1.00 3.84 -0.37 2.92 1.01 -1.14 -2.09 121.20 126.37 2kks s ILE 108 Ca -0.02 -0.39 -0.13 0.00 0.00 0.00 0.00 60.65 60.11 2kks s ILE 108 Cb -0.15 -2.64 0.01 0.00 0.01 0.00 0.00 42.46 39.68 2kks s ILE 108 CO -0.04 0.53 0.25 -0.55 0.00 0.00 0.00 174.94 175.13 2kks s SER 109 N -0.05 5.98 -0.15 3.58 0.15 0.20 -1.15 113.70 122.26 2kks s SER 109 Ca 0.01 -0.71 0.10 0.00 0.70 0.00 0.00 55.95 56.05 2kks s SER 109 Cb -0.13 -2.12 0.56 0.00 -1.71 0.00 0.00 66.02 62.62 2kks s SER 109 CO 0.03 -0.34 1.37 -0.11 1.20 0.00 0.00 173.24 175.38 2kks n LEU 110 N 5.10 4.19 0.23 3.45 -0.00 0.24 -2.74 117.00 127.46 2kks n LEU 110 Ca -0.12 -2.12 0.07 0.00 -0.00 0.00 0.00 56.01 53.84 2kks n LEU 110 Cb 0.48 -0.61 0.55 0.00 -0.00 0.00 0.00 43.42 43.84 2kks n LEU 110 CO 0.38 0.52 0.89 0.00 -0.00 0.00 0.00 177.39 179.18 2kks h ALA 111 N 3.43 1.47 -3.19 1.96 0.00 -1.38 -3.34 119.26 118.22 2kks h ALA 111 Ca 0.00 -0.18 -0.63 0.00 0.00 0.00 0.00 54.91 54.10 2kks h ALA 111 Cb 1.47 -0.03 -0.41 0.00 0.00 0.00 0.00 17.79 18.83 2kks h ALA 111 CO 0.32 0.25 -0.67 -2.00 0.00 0.00 0.00 179.25 177.15 2kks s GLU 112 N -4.37 1.74 0.08 0.00 2.56 -1.26 -4.98 118.70 112.47 2kks s GLU 112 Ca -0.03 -2.44 0.05 0.00 0.00 0.00 0.00 54.97 52.55 2kks s GLU 112 Cb 0.14 -2.93 0.28 0.00 2.00 0.00 0.00 34.13 33.63 2kks s GLU 112 CO 0.66 -1.15 1.12 -2.30 -0.56 0.00 0.00 175.26 173.04 2kks n PRO 113 N 3.18 0.03 0.07 4.30 -0.02 -1.25 0.09 135.00 141.40 2kks n PRO 113 Ca 0.08 0.50 0.10 0.00 -2.02 0.00 0.00 63.50 62.16 2kks n PRO 113 Cb 0.33 -1.65 -0.04 0.00 -0.02 0.00 0.00 33.50 32.12 2kks n PRO 113 CO 0.00 0.00 0.00 1.04 1.98 0.00 0.00 175.50 178.52 2kks n GLN 114 N -1.65 0.62 -3.36 -0.52 6.02 -1.26 -4.63 117.38 112.58 2kks n GLN 114 Ca -0.00 0.07 -0.27 0.00 -0.01 0.00 0.00 57.00 56.79 2kks n GLN 114 Cb 0.05 -1.76 -0.10 0.00 1.02 0.00 0.00 30.24 29.45 2kks n GLN 114 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 2kks n LYS 115 N -2.61 0.28 -2.04 -1.09 5.02 0.11 -5.09 118.16 112.74 2kks n LYS 115 Ca -0.02 -3.19 -0.42 0.00 -2.02 0.00 0.00 58.31 52.65 2kks n LYS 115 Cb 0.58 -1.61 -0.03 0.00 -0.02 0.00 0.00 35.03 33.96 2kks n LYS 115 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 2kks s PRO 116 N -0.15 3.27 -0.22 1.97 0.04 -1.17 -4.55 135.00 134.19 2kks s PRO 116 Ca 0.33 1.27 -0.29 0.00 0.04 0.00 0.00 61.00 62.36 2kks s PRO 116 Cb 0.06 -4.20 0.00 0.00 0.04 0.00 0.00 34.50 30.40 2kks s PRO 116 CO -0.19 -1.93 1.13 0.08 0.04 0.00 0.00 177.00 176.13 2kks s VAL 117 N 7.00 4.51 -0.21 -0.36 1.01 -1.11 -4.86 120.40 126.38 2kks s VAL 117 Ca 0.76 1.82 -0.01 0.00 0.00 0.00 0.00 61.98 64.55 2kks s VAL 117 Cb -0.20 -4.20 0.01 0.00 0.00 0.00 0.00 36.38 31.99 2kks s VAL 117 CO 0.32 -0.19 -0.11 0.00 0.00 0.00 0.00 175.10 175.12 2kks s LYS 119 N 1.36 1.27 -0.12 0.00 -0.14 -0.89 -4.34 119.74 116.88 2kks s LYS 119 Ca 0.04 -1.57 0.02 0.00 -1.36 0.00 0.00 55.97 53.10 2kks s LYS 119 Cb -0.14 -0.93 -0.00 0.00 -1.68 0.00 0.00 37.83 35.07 2kks s LYS 119 CO -0.07 0.12 -0.20 0.45 -0.76 0.00 0.00 175.35 174.88 2kks s SER 120 N -3.28 3.38 -0.07 2.83 0.15 0.23 -1.18 113.70 115.75 2kks s SER 120 Ca 0.22 -0.50 0.04 0.00 0.70 0.00 0.00 55.95 56.41 2kks s SER 120 Cb 0.01 -1.48 0.00 0.00 -1.71 0.00 0.00 66.02 62.84 2kks s SER 120 CO 0.05 0.14 -0.19 -0.36 1.20 0.00 0.00 173.24 174.09 2kks s PHE 121 N 0.47 1.97 -0.43 3.44 0.08 0.85 0.44 117.98 124.81 2kks s PHE 121 Ca -0.14 -0.69 -0.13 0.00 0.12 0.00 0.00 56.93 56.10 2kks s PHE 121 Cb -0.17 -1.34 0.05 0.00 -0.57 0.00 0.00 43.02 40.99 2kks s PHE 121 CO 0.06 -0.27 0.30 -0.51 -0.10 0.00 0.00 175.22 174.70 2kks s LEU 122 N 0.27 5.21 -0.48 -0.37 1.43 0.29 -0.46 118.68 124.56 2kks s LEU 122 Ca -0.11 -1.19 -0.23 0.00 -1.03 0.00 0.00 54.13 51.57 2kks s LEU 122 Cb -0.15 -2.10 0.03 0.00 0.03 0.00 0.00 46.19 44.00 2kks s LEU 122 CO 0.05 -0.52 0.84 -0.63 0.23 0.00 0.00 176.35 176.31 2kks s ILE 123 N 1.59 4.57 0.23 -0.59 1.01 -1.26 -0.30 121.20 126.45 2kks s ILE 123 Ca 0.04 0.37 0.03 0.00 0.00 0.00 0.00 60.65 61.08 2kks s ILE 123 Cb -0.22 -4.40 0.03 0.00 0.01 0.00 0.00 42.46 37.88 2kks s ILE 123 CO 0.07 -0.85 0.21 0.29 0.00 0.00 0.00 174.94 174.66 2kks n LYS 124 N 6.94 1.08 -0.00 2.79 5.02 0.45 -4.88 118.16 129.55 2kks n LYS 124 Ca 0.02 -1.38 -0.11 0.00 -2.02 0.00 0.00 58.31 54.83 2kks n LYS 124 Cb 0.48 0.09 -0.09 0.00 -0.02 0.00 0.00 35.03 35.49 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 -0.10 -0.77 1.97 1.63 -1.95 -3.33 116.57 114.04 2kks h LYS 125 Ca -0.13 0.01 0.14 0.00 -0.85 0.00 0.00 60.65 59.81 2kks h LYS 125 Cb 0.52 0.02 -0.09 0.00 -0.60 0.00 0.00 32.23 32.08 2kks h LYS 125 CO 0.21 0.46 0.32 -0.44 -3.45 0.00 0.00 179.45 176.55 2kks h ASP 126 N -0.88 0.33 0.00 4.20 3.32 -2.00 -3.47 116.42 117.92 2kks h ASP 126 Ca -0.01 0.10 0.00 0.00 0.02 0.00 0.00 57.03 57.14 2kks h ASP 126 Cb 0.60 0.07 0.00 0.00 0.22 0.00 0.00 39.33 40.22 2kks h ASP 126 CO 0.02 0.13 0.00 0.61 -1.72 0.00 0.00 179.24 178.28 2kks n GLY 127 N -1.32 -0.65 3.38 2.75 0.00 -1.25 -5.14 105.19 102.95 2kks n GLY 127 Ca 0.15 -0.51 -0.33 0.00 0.00 0.00 0.00 46.02 45.33 2kks n GLY 127 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kks s VAL 128 N -3.48 3.00 -0.13 1.61 0.11 -1.26 -0.41 120.40 119.84 2kks s VAL 128 Ca 0.00 -0.69 -0.14 0.00 -2.93 0.00 0.00 61.98 58.22 2kks s VAL 128 Cb 0.00 -2.24 -0.05 0.00 -1.53 0.00 0.00 36.38 32.57 2kks s VAL 128 CO 0.00 0.54 0.31 -0.62 -3.33 0.00 0.00 175.10 172.00 2kks s ASP 129 N 0.13 6.51 -0.23 3.54 -1.08 0.59 -4.92 116.67 121.21 2kks s ASP 129 Ca -0.07 0.60 -0.09 0.00 -0.52 0.00 0.00 52.55 52.47 2kks s ASP 129 Cb -0.15 -2.19 -0.04 0.00 -1.46 0.00 0.00 42.92 39.08 2kks s ASP 129 CO 0.05 0.15 0.12 -0.70 0.52 0.00 0.00 175.17 175.31 2kks s GLU 130 N 0.10 3.93 0.11 4.34 2.12 -1.26 -0.55 118.70 127.49 2kks s GLU 130 Ca 0.18 -0.35 0.06 0.00 0.36 0.00 0.00 54.97 55.22 2kks s GLU 130 Cb -0.14 -3.42 -0.04 0.00 0.26 0.00 0.00 34.13 30.79 2kks s GLU 130 CO 0.06 0.02 -0.14 -2.00 -0.54 0.00 0.00 175.26 172.66 2kks s GLU 131 N 1.12 0.97 0.35 4.30 2.56 0.17 -5.01 118.70 123.15 2kks s GLU 131 Ca 0.06 -1.16 0.07 0.00 0.00 0.00 0.00 54.97 53.94 2kks s GLU 131 Cb -0.14 -0.89 -0.03 0.00 2.00 0.00 0.00 34.13 35.08 2kks s GLU 131 CO 0.04 0.18 0.30 -1.21 -0.56 0.00 0.00 175.26 174.01 2kks s GLU 132 N -2.41 2.69 -0.24 4.30 2.02 -1.26 -0.60 118.70 123.20 2kks s GLU 132 Ca 0.06 -1.33 -0.09 0.00 0.02 0.00 0.00 54.97 53.63 2kks s GLU 132 Cb -0.06 -2.46 -0.04 0.00 0.10 0.00 0.00 34.13 31.66 2kks s GLU 132 CO 0.03 0.06 0.13 0.42 0.02 0.00 0.00 175.26 175.92 2kks s ILE 133 N -2.33 5.02 -0.14 -1.63 -1.09 -1.26 -3.83 121.20 115.94 2kks s ILE 133 Ca 0.42 0.06 -0.06 0.00 -2.23 0.00 0.00 60.65 58.84 2kks s ILE 133 Cb -0.05 -3.34 -0.04 0.00 -1.58 0.00 0.00 42.46 37.44 2kks s ILE 133 CO 0.27 0.34 0.09 -0.63 -1.23 0.00 0.00 174.94 173.77 2kks s ILE 134 N 1.26 5.02 0.05 2.92 1.09 -0.71 -5.02 121.20 125.81 2kks s ILE 134 Ca 0.06 0.04 0.00 0.00 -1.10 0.00 0.00 60.65 59.65 2kks s ILE 134 Cb -0.14 -3.21 -0.04 0.00 -1.06 0.00 0.00 42.46 38.01 2kks s ILE 134 CO 0.05 0.55 0.16 -0.76 -0.10 0.00 0.00 174.94 174.84 2kks s LEU 135 N -0.45 4.16 0.04 2.97 1.43 -1.25 -1.00 118.68 124.58 2kks s LEU 135 Ca 0.10 0.19 0.04 0.00 -1.03 0.00 0.00 54.13 53.43 2kks s LEU 135 Cb -0.12 -2.71 -0.02 0.00 0.03 0.00 0.00 46.19 43.37 2kks s LEU 135 CO 0.02 0.19 -0.11 -0.75 0.23 0.00 0.00 176.35 175.93 2kks s LYS 136 N -2.32 0.74 0.31 1.70 2.20 -0.29 -4.90 119.74 117.18 2kks s LYS 136 Ca 0.31 -0.71 0.17 0.00 -0.36 0.00 0.00 55.97 55.38 2kks s LYS 136 Cb -0.13 -0.68 0.28 0.00 -1.51 0.00 0.00 37.83 35.80 2kks s LYS 136 CO 0.24 0.16 1.54 0.93 -0.36 0.00 0.00 175.35 177.86 2kks h GLU 137 N 4.87 0.00 -4.40 4.03 3.07 -1.96 -0.75 114.58 119.44 2kks h GLU 137 Ca -0.36 0.00 -0.18 0.00 -0.50 0.00 0.00 59.36 58.31 2kks h GLU 137 Cb 1.19 0.00 -0.15 0.00 -0.84 0.00 0.00 28.75 28.95 2kks h GLU 137 CO 0.43 0.45 -0.62 -2.00 -1.40 0.00 0.00 179.01 175.88 2kks s GLU 138 N -3.17 0.97 1.21 2.33 2.12 -1.26 -4.79 118.70 116.10 2kks s GLU 138 Ca 0.03 -1.44 -0.18 0.00 0.36 0.00 0.00 54.97 53.74 2kks s GLU 138 Cb 0.09 0.25 0.29 0.00 0.26 0.00 0.00 34.13 35.02 2kks s GLU 138 CO 0.72 -0.28 1.08 -0.51 -0.54 0.00 0.00 175.26 175.73 2kks s LEU 139 N -3.05 0.55 0.81 2.70 1.43 -1.26 -4.85 118.68 115.00 2kks s LEU 139 Ca 0.25 0.78 -0.12 0.00 -1.03 0.00 0.00 54.13 54.01 2kks s LEU 139 Cb 0.07 -2.54 0.08 0.00 0.03 0.00 0.00 46.19 43.83 2kks s LEU 139 CO 0.03 -4.19 1.16 -0.70 0.23 0.00 0.00 176.35 172.88 2kks s GLU 140 N -5.24 2.00 -0.11 1.70 -6.30 -1.26 -3.91 118.70 105.58 2kks s GLU 140 Ca 0.70 0.18 0.00 0.00 -2.50 0.00 0.00 54.97 53.35 2kks s GLU 140 Cb -0.12 -1.95 0.00 0.00 0.00 0.00 0.00 34.13 32.06 2kks s GLU 140 CO 0.57 -1.58 0.00 0.72 0.02 0.00 0.00 175.26 174.99 2kks n HIS 141 N -3.32 0.00 -3.27 5.30 8.25 -1.26 -4.90 115.22 116.01 2kks n HIS 141 Ca 0.08 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.54 2kks n HIS 141 Cb 0.60 -1.21 0.00 0.00 1.12 0.00 0.00 29.99 30.50 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 -2.46 -0.27 0.00 4.41 8.25 -1.25 -5.07 115.22 118.83 2kks n HIS 142 Ca -0.01 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.45 2kks n HIS 142 Cb 0.29 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.40 2kks n HIS 142 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 2kks n HIS 143 N 0.00 -0.17 0.00 4.41 1.44 -1.26 -4.96 115.22 114.68 2kks n HIS 143 Ca 0.00 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.71 2kks n HIS 143 Cb 0.00 0.03 0.00 0.00 0.12 0.00 0.00 29.99 30.14 2kks n HIS 143 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11 2kks n HIS 144 N -1.12 0.00 -0.72 -1.40 -0.00 -1.26 -4.96 115.22 105.76 2kks n HIS 144 Ca 0.00 0.00 0.05 0.00 0.46 0.00 0.00 57.72 58.23 2kks n HIS 144 Cb 0.00 0.00 -0.03 0.00 -0.12 0.00 0.00 29.99 29.84 2kks n HIS 144 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2kks n HIS 145 N 0.00 -1.96 0.00 1.57 -0.00 -1.26 -5.25 115.22 108.32 2kks n HIS 145 Ca 0.00 1.08 0.00 0.00 -0.00 0.00 0.00 57.72 58.80 2kks n HIS 145 Cb 0.00 -1.84 0.00 0.00 -0.00 0.00 0.00 29.99 28.15 2kks n HIS 145 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06