#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 1.97 -0.14 3.17 2.07 -1.17 -2.24 121.20 124.85 2kks s ILE 2 Ca 0.00 -0.91 -0.02 0.00 -1.41 0.00 0.00 60.65 58.31 2kks s ILE 2 Cb 0.00 -1.76 -0.02 0.00 0.13 0.00 0.00 42.46 40.81 2kks s ILE 2 CO 0.00 0.53 -0.08 -0.89 -1.91 0.00 0.00 174.94 172.59 2kks s THR 3 N 0.99 3.52 0.09 4.00 2.01 0.87 -0.13 115.64 126.99 2kks s THR 3 Ca -0.03 -0.49 -0.02 0.00 0.31 0.00 0.00 61.69 61.46 2kks s THR 3 Cb -0.15 -2.52 -0.04 0.00 0.01 0.00 0.00 72.50 69.81 2kks s THR 3 CO -0.05 0.51 0.03 -1.48 -0.69 0.00 0.00 174.62 172.93 2kks s LEU 4 N 0.36 2.09 0.52 4.42 0.05 0.09 -0.91 118.68 125.30 2kks s LEU 4 Ca -0.07 -1.05 0.00 0.00 0.05 0.00 0.00 54.13 53.06 2kks s LEU 4 Cb -0.15 0.33 0.02 0.00 -2.05 0.00 0.00 46.19 44.34 2kks s LEU 4 CO 0.04 -0.67 0.75 0.42 -0.55 0.00 0.00 176.35 176.34 2kks s THR 5 N -3.97 3.19 0.31 5.48 -4.23 -1.26 -2.42 115.64 112.74 2kks s THR 5 Ca 0.14 -0.56 0.03 0.00 -1.18 0.00 0.00 61.69 60.11 2kks s THR 5 Cb 0.07 -3.20 0.29 0.00 1.34 0.00 0.00 72.50 71.01 2kks s THR 5 CO -0.05 -0.14 1.87 0.50 -0.54 0.00 0.00 174.62 176.26 2kks h LYS 6 N 0.16 0.92 -0.41 3.99 3.11 -1.39 -0.62 116.57 122.33 2kks h LYS 6 Ca -0.44 -0.06 -0.00 0.00 -2.81 0.00 0.00 60.65 57.34 2kks h LYS 6 Cb 1.28 -0.21 -0.02 0.00 -1.00 0.00 0.00 32.23 32.28 2kks h LYS 6 CO 0.55 0.61 0.24 -0.22 -2.81 0.00 0.00 179.45 177.82 2kks h LYS 7 N 0.95 0.56 -0.26 1.90 1.63 -1.85 0.11 116.57 119.61 2kks h LYS 7 Ca 0.44 -0.05 -0.08 0.00 -0.85 0.00 0.00 60.65 60.11 2kks h LYS 7 Cb 0.41 -0.12 -0.01 0.00 -0.60 0.00 0.00 32.23 31.91 2kks h LYS 7 CO -0.20 0.43 -0.17 1.96 -3.45 0.00 0.00 179.45 178.02 2kks h GLN 8 N 0.54 0.46 -0.42 1.90 1.08 -1.68 0.24 115.11 117.24 2kks h GLN 8 Ca 0.15 -0.14 -0.06 0.00 -1.45 0.00 0.00 58.65 57.14 2kks h GLN 8 Cb 0.01 -0.04 -0.02 0.00 -0.05 0.00 0.00 27.48 27.39 2kks h GLN 8 CO -0.03 0.61 0.01 1.98 -0.95 0.00 0.00 178.83 180.46 2kks h MET 9 N 0.42 0.73 -0.98 1.46 4.05 -0.72 -1.85 114.93 118.04 2kks h MET 9 Ca 0.07 -0.23 0.05 0.00 -0.28 0.00 0.00 59.70 59.32 2kks h MET 9 Cb 0.54 -0.07 -0.06 0.00 -0.80 0.00 0.00 31.60 31.20 2kks h MET 9 CO 0.03 0.81 0.63 0.93 0.23 0.00 0.00 176.91 179.54 2kks h GLU 10 N 0.57 1.15 -0.36 0.39 4.39 -0.02 0.36 114.58 121.06 2kks h GLU 10 Ca 0.12 -0.07 0.04 0.00 0.34 0.00 0.00 59.36 59.79 2kks h GLU 10 Cb 0.47 -0.26 -0.04 0.00 -0.10 0.00 0.00 28.75 28.83 2kks h GLU 10 CO 0.02 0.76 0.14 0.93 -1.16 0.00 0.00 179.01 179.70 2kks h GLU 11 N 1.18 0.29 -0.38 2.33 4.39 -0.24 0.26 114.58 122.41 2kks h GLU 11 Ca 0.41 -0.02 -0.16 0.00 0.34 0.00 0.00 59.36 59.93 2kks h GLU 11 Cb 0.10 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 28.68 2kks h GLU 11 CO -0.15 0.19 -0.40 0.52 -1.16 0.00 0.00 179.01 178.01 2kks h MET 12 N 0.30 0.94 -0.42 2.33 2.86 -0.61 -2.63 114.93 117.70 2kks h MET 12 Ca 0.16 -0.50 -0.03 0.00 -2.06 0.00 0.00 59.70 57.26 2kks h MET 12 Cb 0.12 0.02 -0.02 0.00 0.06 0.00 0.00 31.60 31.78 2kks h MET 12 CO -0.15 1.16 0.14 -0.07 1.06 0.00 0.00 176.91 179.05 2kks h LEU 13 N 0.77 0.61 -0.39 1.22 3.38 0.03 0.17 115.31 121.10 2kks h LEU 13 Ca 0.06 -0.20 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 2kks h LEU 13 Cb 0.99 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.57 2kks h LEU 13 CO 0.10 0.65 0.21 0.00 0.09 0.00 0.00 178.44 179.49 2kks h ALA 14 N 0.98 0.50 -0.19 1.53 0.00 -0.50 -0.74 119.26 120.83 2kks h ALA 14 Ca 0.14 -0.08 -0.08 0.00 0.00 0.00 0.00 54.91 54.89 2kks h ALA 14 Cb 0.25 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 2kks h ALA 14 CO -0.01 0.02 -0.22 1.25 0.00 0.00 0.00 179.25 180.29 2kks h HIS 15 N 0.50 0.38 0.29 0.00 -0.00 -1.31 -0.48 115.15 114.53 2kks h HIS 15 Ca 0.14 -0.07 -0.01 0.00 -0.00 0.00 0.00 60.37 60.42 2kks h HIS 15 Cb 0.05 -0.10 0.00 0.00 -0.00 0.00 0.00 27.41 27.36 2kks h HIS 15 CO -0.03 0.55 -0.14 0.00 -0.00 0.00 0.00 177.93 178.31 2kks h ALA 16 N 1.46 -0.39 -0.24 5.26 0.00 -0.01 0.14 119.26 125.49 2kks h ALA 16 Ca 0.05 -0.09 -0.06 0.00 0.00 0.00 0.00 54.91 54.81 2kks h ALA 16 Cb 0.57 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 2kks h ALA 16 CO 0.04 -0.72 -0.14 0.00 0.00 0.00 0.00 179.25 178.43 2kks h ARG 17 N -0.40 0.39 -0.45 0.00 2.47 -0.94 0.14 114.38 115.61 2kks h ARG 17 Ca -0.04 -0.11 -0.04 0.00 -1.26 0.00 0.00 59.98 58.54 2kks h ARG 17 Cb 0.30 -0.05 -0.02 0.00 -1.65 0.00 0.00 29.97 28.56 2kks h ARG 17 CO 0.07 0.53 0.14 0.37 0.56 0.00 0.00 179.97 181.64 2kks h GLN 18 N 0.37 0.70 0.06 0.04 4.15 -0.86 -3.34 115.11 116.23 2kks h GLN 18 Ca 0.07 -0.15 -0.13 0.00 0.77 0.00 0.00 58.65 59.21 2kks h GLN 18 Cb 0.46 -0.10 0.00 0.00 0.21 0.00 0.00 27.48 28.05 2kks h GLN 18 CO 0.03 0.67 -0.61 0.00 -1.93 0.00 0.00 178.83 177.00 2kks h ALA 19 N 0.99 0.03 -2.29 3.38 0.00 -0.19 -3.47 119.26 117.71 2kks h ALA 19 Ca 0.14 -0.73 -0.59 0.00 0.00 0.00 0.00 54.91 53.74 2kks h ALA 19 Cb 0.27 0.19 0.08 0.00 0.00 0.00 0.00 17.79 18.32 2kks h ALA 19 CO -0.00 0.32 0.62 1.28 0.00 0.00 0.00 179.25 181.46 2kks n LEU 20 N -4.34 3.03 -4.69 0.00 4.77 0.45 -3.36 117.00 112.86 2kks n LEU 20 Ca -0.16 1.14 -0.41 0.00 -0.03 0.00 0.00 56.01 56.55 2kks n LEU 20 Cb 0.67 -1.42 -0.04 0.00 -2.33 0.00 0.00 43.42 40.30 2kks n LEU 20 CO 0.38 -0.50 0.53 -2.16 -1.33 0.00 0.00 177.39 174.30 2kks s PRO 21 N -0.25 4.37 0.00 3.23 0.05 -1.26 -4.94 135.00 136.20 2kks s PRO 21 Ca 0.70 0.99 0.00 0.00 0.05 0.00 0.00 61.00 62.73 2kks s PRO 21 Cb -0.66 -3.52 0.00 0.00 0.05 0.00 0.00 34.50 30.37 2kks s PRO 21 CO 0.48 -0.16 0.00 -1.71 0.05 0.00 0.00 177.00 175.66 2kks n ASN 22 N 4.59 0.00 -1.55 6.66 2.85 -1.21 -5.10 115.26 121.50 2kks n ASN 22 Ca 0.02 0.00 -0.01 0.00 -0.11 0.00 0.00 54.58 54.49 2kks n ASN 22 Cb 0.50 0.00 -0.01 0.00 1.24 0.00 0.00 39.78 41.51 2kks n ASN 22 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 2kks n GLU 23 N 0.00 -1.14 -2.05 1.20 1.02 -1.26 -4.68 120.64 113.73 2kks n GLU 23 Ca 0.00 1.22 -0.43 0.00 -0.02 0.00 0.00 57.16 57.94 2kks n GLU 23 Cb 0.00 -1.73 -0.03 0.00 -0.02 0.00 0.00 31.44 29.67 2kks n GLU 23 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2kks s ALA 24 N -0.15 3.22 0.39 0.62 0.00 -1.21 -4.32 121.76 120.32 2kks s ALA 24 Ca -0.04 0.51 0.08 0.00 0.00 0.00 0.00 51.96 52.51 2kks s ALA 24 Cb 0.00 -3.88 -0.06 0.00 0.00 0.00 0.00 23.12 19.18 2kks s ALA 24 CO 0.10 -2.04 0.10 0.00 0.00 0.00 0.00 175.76 173.92 2kks n GLY 26 N -1.10 -1.10 3.36 0.00 0.00 -0.88 -0.27 105.19 105.21 2kks n GLY 26 Ca -0.03 -0.99 -0.22 0.00 0.00 0.00 0.00 46.02 44.78 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 2.48 -0.17 0.99 1.43 0.27 -2.35 118.68 121.33 2kks s LEU 27 Ca 0.00 -0.91 -0.02 0.00 -1.03 0.00 0.00 54.13 52.17 2kks s LEU 27 Cb 0.00 -0.87 -0.01 0.00 0.03 0.00 0.00 46.19 45.33 2kks s LEU 27 CO 0.00 -0.03 -0.08 -0.76 0.23 0.00 0.00 176.35 175.71 2kks s LEU 28 N -2.90 2.88 -0.05 1.79 1.43 0.20 -0.87 118.68 121.17 2kks s LEU 28 Ca 0.19 -0.31 0.05 0.00 -1.03 0.00 0.00 54.13 53.03 2kks s LEU 28 Cb -0.05 -1.69 -0.01 0.00 0.03 0.00 0.00 46.19 44.48 2kks s LEU 28 CO 0.08 0.10 -0.20 -0.83 0.23 0.00 0.00 176.35 175.73 2kks s GLY 29 N 0.75 1.07 0.00 -3.19 0.00 -0.57 -1.09 107.32 104.28 2kks s GLY 29 Ca -0.04 -0.83 0.00 0.00 0.00 0.00 0.00 44.72 43.85 2kks s GLY 29 CO 0.02 -0.46 0.00 0.61 0.00 0.00 0.00 173.10 173.26 2kks n GLY 30 N 3.08 0.83 3.24 0.20 0.00 -0.97 -1.11 105.19 110.46 2kks n GLY 30 Ca -0.18 -0.57 -0.23 0.00 0.00 0.00 0.00 46.02 45.04 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 1.08 1.10 -0.09 1.61 0.52 -1.13 0.34 118.95 122.38 2kks s ARG 31 Ca 0.00 -1.03 0.02 0.00 -0.52 0.00 0.00 55.73 54.21 2kks s ARG 31 Cb 0.00 -1.25 -0.02 0.00 0.52 0.00 0.00 34.95 34.20 2kks s ARG 31 CO 0.00 0.30 -0.15 -0.98 0.02 0.00 0.00 175.30 174.49 2kks s ARG 32 N -1.63 2.92 -0.10 3.54 1.70 -1.26 -1.80 118.95 122.33 2kks s ARG 32 Ca 0.04 -0.72 -0.03 0.00 -0.47 0.00 0.00 55.73 54.56 2kks s ARG 32 Cb -0.09 -2.47 0.04 0.00 -0.57 0.00 0.00 34.95 31.86 2kks s ARG 32 CO 0.03 0.41 0.06 0.34 -1.08 0.00 0.00 175.30 175.05 2kks s ASP 33 N -0.16 1.74 -0.50 -2.89 -1.08 -0.12 -4.69 116.67 108.98 2kks s ASP 33 Ca -0.01 -0.24 0.00 0.00 -0.52 0.00 0.00 52.55 51.78 2kks s ASP 33 Cb -0.13 -0.27 0.00 0.00 -1.46 0.00 0.00 42.92 41.06 2kks s ASP 33 CO 0.03 -0.27 0.00 0.61 0.52 0.00 0.00 175.17 176.06 2kks n GLY 34 N 5.24 0.36 4.22 2.66 0.00 -1.26 -3.15 105.19 113.27 2kks n GLY 34 Ca -0.05 -0.72 0.00 0.00 0.00 0.00 0.00 46.02 45.25 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 1.03 0.00 -4.73 1.61 2.03 -1.26 -4.98 116.55 110.25 2kks n ASP 35 Ca -0.06 0.00 -0.33 0.00 0.52 0.00 0.00 54.79 54.92 2kks n ASP 35 Cb 0.42 -0.08 0.09 0.00 -0.72 0.00 0.00 41.12 40.83 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 -0.75 4.24 -0.07 1.67 1.01 -1.19 -4.87 116.67 116.72 2kks s ASP 36 Ca 0.00 2.17 0.02 0.00 0.71 0.00 0.00 52.55 55.45 2kks s ASP 36 Cb 0.00 -2.57 0.01 0.00 1.01 0.00 0.00 42.92 41.38 2kks s ASP 36 CO 0.00 -2.22 -0.14 -0.13 0.21 0.00 0.00 175.17 172.89 2kks s ARG 37 N -4.22 1.86 -0.21 8.23 0.52 -0.95 -0.94 118.95 123.24 2kks s ARG 37 Ca 0.69 -0.47 -0.03 0.00 -0.52 0.00 0.00 55.73 55.40 2kks s ARG 37 Cb -0.24 -1.51 -0.01 0.00 0.52 0.00 0.00 34.95 33.71 2kks s ARG 37 CO 0.48 0.04 -0.06 -1.58 0.02 0.00 0.00 175.30 174.20 2kks s TRP 38 N 0.63 2.93 -0.94 -0.53 0.51 -0.74 -0.09 118.94 120.72 2kks s TRP 38 Ca -0.15 -0.95 -0.24 0.00 -2.12 0.00 0.00 56.10 52.64 2kks s TRP 38 Cb -0.16 -2.06 0.04 0.00 -0.81 0.00 0.00 33.47 30.48 2kks s TRP 38 CO 0.04 -0.52 1.44 0.08 -0.51 0.00 0.00 176.95 177.49 2kks s VAL 39 N 1.32 3.83 0.03 4.03 1.01 -0.08 -2.83 120.40 127.71 2kks s VAL 39 Ca 0.04 -0.43 0.10 0.00 0.00 0.00 0.00 61.98 61.69 2kks s VAL 39 Cb -0.14 -4.94 -0.11 0.00 0.00 0.00 0.00 36.38 31.19 2kks s VAL 39 CO -0.03 -1.84 1.35 -0.33 0.00 0.00 0.00 175.10 174.25 2kks h GLU 40 N 10.05 0.00 -3.22 2.72 5.08 -1.78 -3.43 114.58 123.99 2kks h GLU 40 Ca 0.07 0.00 -0.20 0.00 -1.00 0.00 0.00 59.36 58.23 2kks h GLU 40 Cb 1.02 0.00 -0.28 0.00 0.50 0.00 0.00 28.75 29.99 2kks h GLU 40 CO 1.38 0.81 -0.52 0.50 -1.00 0.00 0.00 179.01 180.18 2kks s ARG 41 N -2.84 0.19 -0.18 2.33 6.06 -0.27 -5.02 118.95 119.22 2kks s ARG 41 Ca 0.02 0.34 -0.09 0.00 -2.50 0.00 0.00 55.73 53.50 2kks s ARG 41 Cb 0.09 -0.01 -0.05 0.00 0.06 0.00 0.00 34.95 35.05 2kks s ARG 41 CO 0.79 -0.09 0.12 0.08 -2.50 0.00 0.00 175.30 173.70 2kks s VAL 42 N 0.58 5.31 -0.76 7.11 1.01 -1.26 -1.52 120.40 130.87 2kks s VAL 42 Ca -0.04 0.15 -0.06 0.00 0.00 0.00 0.00 61.98 62.03 2kks s VAL 42 Cb -0.05 -3.39 0.20 0.00 0.00 0.00 0.00 36.38 33.13 2kks s VAL 42 CO -0.03 0.48 0.63 -0.31 0.00 0.00 0.00 175.10 175.88 2kks s TYR 43 N 0.04 3.64 -0.25 5.22 1.51 -0.04 -4.99 117.35 122.47 2kks s TYR 43 Ca 0.09 -2.61 -0.29 0.00 -1.01 0.00 0.00 57.07 53.25 2kks s TYR 43 Cb -0.11 -3.40 -0.02 0.00 -0.11 0.00 0.00 41.96 38.32 2kks s TYR 43 CO -0.00 -0.86 1.51 -2.14 -1.11 0.00 0.00 175.55 172.95 2kks s PRO 44 N -0.36 3.81 0.00 -1.71 0.02 -1.26 -0.57 135.00 134.93 2kks s PRO 44 Ca 0.20 1.50 0.00 0.00 0.02 0.00 0.00 61.00 62.72 2kks s PRO 44 Cb -0.14 -3.99 0.00 0.00 0.02 0.00 0.00 34.50 30.39 2kks s PRO 44 CO -0.07 -1.26 0.00 1.28 -0.33 0.00 0.00 177.00 176.62 2kks n LEU 45 N 8.24 0.00 -4.26 -5.54 4.77 0.63 -4.94 117.00 115.90 2kks n LEU 45 Ca 0.18 0.00 -0.24 0.00 -0.03 0.00 0.00 56.01 55.92 2kks n LEU 45 Cb 0.46 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.42 2kks n LEU 45 CO 0.64 -0.13 -0.51 0.21 -1.33 0.00 0.00 177.39 176.28 2kks s ASN 46 N -0.95 2.44 -0.43 -1.43 3.84 -1.26 -3.73 114.94 113.41 2kks s ASN 46 Ca 0.00 -0.63 -0.24 0.00 0.21 0.00 0.00 52.86 52.20 2kks s ASN 46 Cb 0.00 -0.15 0.02 0.00 -0.55 0.00 0.00 41.25 40.57 2kks s ASN 46 CO 0.00 0.08 0.84 0.21 -2.79 0.00 0.00 177.10 175.43 2kks s ASN 47 N -1.68 6.49 0.56 -4.21 2.47 -1.26 -4.37 114.94 112.94 2kks s ASN 47 Ca 0.06 0.12 0.37 0.00 0.42 0.00 0.00 52.86 53.83 2kks s ASN 47 Cb -0.10 -2.41 1.79 0.00 -1.45 0.00 0.00 41.25 39.08 2kks s ASN 47 CO 0.03 -0.91 2.11 -0.07 -3.72 0.00 0.00 177.10 174.54 2kks h LEU 48 N 10.18 0.00 -9.15 3.21 -0.00 -1.19 -3.40 115.31 114.96 2kks h LEU 48 Ca -0.24 0.00 -0.61 0.00 -0.00 0.00 0.00 57.88 57.02 2kks h LEU 48 Cb 1.08 0.00 -0.13 0.00 -0.00 0.00 0.00 40.66 41.61 2kks h LEU 48 CO 0.97 0.00 -0.46 -0.62 -0.00 0.00 0.00 178.44 178.33 2kks s ASP 49 N -5.17 6.18 -1.57 -0.43 2.15 -1.26 -4.98 116.67 111.60 2kks s ASP 49 Ca -0.02 0.20 -0.10 0.00 0.43 0.00 0.00 52.55 53.06 2kks s ASP 49 Cb 0.10 -2.12 -0.08 0.00 -0.30 0.00 0.00 42.92 40.53 2kks s ASP 49 CO 0.44 0.08 2.84 0.00 -0.17 0.00 0.00 175.17 178.36 2kks n GLN 50 N 4.08 3.52 -3.62 4.34 3.00 -1.26 -4.79 117.38 122.65 2kks n GLN 50 Ca -0.14 -2.20 -0.15 0.00 -0.01 0.00 0.00 57.00 54.50 2kks n GLN 50 Cb 0.52 -2.83 -0.07 0.00 0.00 0.00 0.00 30.24 27.86 2kks n GLN 50 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.06 175.94 2kks s SER 51 N 2.36 -0.69 0.00 1.08 0.01 -1.26 -5.03 113.70 110.16 2kks s SER 51 Ca 0.66 1.21 0.20 0.00 1.31 0.00 0.00 55.95 59.32 2kks s SER 51 Cb 0.17 1.19 0.82 0.00 0.21 0.00 0.00 66.02 68.41 2kks s SER 51 CO -0.06 -0.32 1.57 -0.81 0.41 0.00 0.00 173.24 174.03 2kks n PRO 52 N 2.28 1.54 0.00 12.44 -0.04 -1.26 -3.37 135.00 146.59 2kks n PRO 52 Ca -0.15 -0.81 0.06 0.00 -0.04 0.00 0.00 63.50 62.55 2kks n PRO 52 Cb 0.56 -1.36 -0.03 0.00 -0.04 0.00 0.00 33.50 32.63 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 0.04 2.45 -5.02 0.54 1.02 -1.26 -4.94 120.64 113.48 2kks n GLU 53 Ca 0.15 -0.39 -0.29 0.00 -0.02 0.00 0.00 57.16 56.61 2kks n GLU 53 Cb 0.26 -1.11 -0.16 0.00 -0.02 0.00 0.00 31.44 30.41 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 -1.78 2.06 -0.25 -0.32 3.76 -1.22 -4.91 115.29 112.63 2kks s HIS 54 Ca 0.08 -0.66 -0.01 0.00 -0.15 0.00 0.00 55.06 54.32 2kks s HIS 54 Cb 0.09 -1.38 0.08 0.00 1.11 0.00 0.00 32.58 32.48 2kks s HIS 54 CO 0.38 -0.23 0.04 0.12 -0.85 0.00 0.00 174.74 174.19 2kks s PHE 55 N 0.08 1.72 -0.26 1.40 5.36 -1.26 -4.71 117.98 120.30 2kks s PHE 55 Ca -0.07 -1.49 -0.19 0.00 -0.96 0.00 0.00 56.93 54.22 2kks s PHE 55 Cb -0.14 -1.49 0.07 0.00 -0.34 0.00 0.00 43.02 41.12 2kks s PHE 55 CO 0.04 -0.76 0.67 -1.12 -1.46 0.00 0.00 175.22 172.59 2kks s SER 56 N 1.62 -0.82 0.56 6.13 0.01 -1.26 -5.08 113.70 114.86 2kks s SER 56 Ca 0.02 1.42 0.08 0.00 1.31 0.00 0.00 55.95 58.79 2kks s SER 56 Cb -0.18 1.35 0.07 0.00 0.21 0.00 0.00 66.02 67.48 2kks s SER 56 CO -0.14 -0.24 0.65 -0.04 0.41 0.00 0.00 173.24 173.88 2kks s MET 57 N 1.10 2.29 0.13 12.44 -1.94 -1.26 -0.60 119.30 131.45 2kks s MET 57 Ca -0.06 -1.78 -0.21 0.00 -1.71 0.00 0.00 55.69 51.93 2kks s MET 57 Cb -0.05 -2.44 -0.07 0.00 2.01 0.00 0.00 34.83 34.27 2kks s MET 57 CO -0.11 -0.77 0.66 0.34 -0.01 0.00 0.00 175.02 175.13 2kks s ASP 58 N -4.52 7.17 0.55 3.03 -1.08 -1.26 -4.88 116.67 115.67 2kks s ASP 58 Ca 0.51 1.41 0.21 0.00 -0.52 0.00 0.00 52.55 54.17 2kks s ASP 58 Cb -0.04 -2.41 1.48 0.00 -1.46 0.00 0.00 42.92 40.48 2kks s ASP 58 CO 0.32 0.21 2.19 -0.65 0.52 0.00 0.00 175.17 177.76 2kks h PRO 59 N 4.25 0.00 -0.06 4.34 0.11 -1.99 -2.06 132.00 136.59 2kks h PRO 59 Ca -0.48 0.00 -0.23 0.00 0.11 0.00 0.00 66.00 65.40 2kks h PRO 59 Cb 1.21 0.00 0.02 0.00 0.11 0.00 0.00 31.00 32.33 2kks h PRO 59 CO 0.65 0.00 -0.85 -0.09 -0.21 0.00 0.00 178.00 177.50 2kks h ARG 60 N 0.00 0.68 -0.17 1.05 2.43 -1.99 -0.23 114.38 116.15 2kks h ARG 60 Ca 0.00 -0.65 -0.16 0.00 -0.81 0.00 0.00 59.98 58.36 2kks h ARG 60 Cb 0.00 0.17 -0.01 0.00 -0.42 0.00 0.00 29.97 29.71 2kks h ARG 60 CO -0.00 1.25 -0.56 1.05 -1.51 0.00 0.00 179.97 180.21 2kks h GLU 61 N 0.36 0.53 -0.30 0.20 4.11 -1.90 -2.29 114.58 115.29 2kks h GLU 61 Ca -0.09 -0.34 -0.07 0.00 0.07 0.00 0.00 59.36 58.94 2kks h GLU 61 Cb 1.50 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 30.78 2kks h GLU 61 CO 0.17 0.94 -0.08 1.96 0.07 0.00 0.00 179.01 182.07 2kks h GLN 62 N 0.40 0.58 -0.55 1.06 4.20 -1.38 -2.15 115.11 117.28 2kks h GLN 62 Ca 0.01 -0.23 0.01 0.00 0.06 0.00 0.00 58.65 58.50 2kks h GLN 62 Cb 1.10 -0.03 -0.03 0.00 0.30 0.00 0.00 27.48 28.82 2kks h GLN 62 CO 0.10 0.78 0.36 1.25 -0.67 0.00 0.00 178.83 180.65 2kks h LEU 63 N 0.35 0.61 -1.35 1.46 5.85 -0.97 -0.50 115.31 120.76 2kks h LEU 63 Ca 0.07 -0.01 -0.05 0.00 0.84 0.00 0.00 57.88 58.74 2kks h LEU 63 Cb 0.57 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.44 2kks h LEU 63 CO 0.03 0.44 -0.07 0.74 -0.34 0.00 0.00 178.44 179.24 2kks h THR 64 N 0.73 1.18 -0.33 1.05 2.02 -1.37 0.17 112.91 116.36 2kks h THR 64 Ca 0.21 -0.76 -0.06 0.00 0.77 0.00 0.00 66.41 66.57 2kks h THR 64 Cb -0.06 1.09 -0.01 0.00 -1.74 0.00 0.00 68.15 67.44 2kks h THR 64 CO -0.06 0.25 -0.04 0.00 0.37 0.00 0.00 175.52 176.04 2kks h ALA 65 N 1.60 0.45 -0.38 6.16 0.00 -0.63 -1.55 119.26 124.91 2kks h ALA 65 Ca 0.07 -0.27 -0.10 0.00 0.00 0.00 0.00 54.91 54.61 2kks h ALA 65 Cb 0.34 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 2kks h ALA 65 CO 0.02 0.25 -0.18 0.28 0.00 0.00 0.00 179.25 179.61 2kks h VAL 66 N 0.40 1.26 -0.72 0.00 2.07 -0.61 0.19 116.25 118.86 2kks h VAL 66 Ca 0.09 -1.25 -0.02 0.00 0.82 0.00 0.00 66.70 66.34 2kks h VAL 66 Cb 0.51 1.17 -0.03 0.00 -1.52 0.00 0.00 31.29 31.42 2kks h VAL 66 CO 0.02 0.42 0.38 0.11 0.02 0.00 0.00 177.57 178.52 2kks h LYS 67 N 0.63 1.00 -0.15 1.57 1.57 -0.52 0.22 116.57 120.89 2kks h LYS 67 Ca 0.10 -0.12 -0.14 0.00 -1.87 0.00 0.00 60.65 58.63 2kks h LYS 67 Cb 0.66 -0.20 0.00 0.00 0.08 0.00 0.00 32.23 32.78 2kks h LYS 67 CO 0.05 0.74 -0.43 0.22 -0.57 0.00 0.00 179.45 179.46 2kks h ASP 68 N 1.00 0.64 -0.27 0.86 3.58 -0.98 -2.73 116.42 118.52 2kks h ASP 68 Ca 0.25 -0.59 0.03 0.00 0.42 0.00 0.00 57.03 57.15 2kks h ASP 68 Cb 0.05 -0.19 -0.03 0.00 1.72 0.00 0.00 39.33 40.88 2kks h ASP 68 CO -0.04 1.12 0.06 -0.03 -2.88 0.00 0.00 179.24 177.47 2kks h MET 69 N 0.20 0.16 -0.02 0.28 4.05 -0.43 -2.10 114.93 117.07 2kks h MET 69 Ca -0.01 -0.01 -0.09 0.00 -0.28 0.00 0.00 59.70 59.31 2kks h MET 69 Cb 1.05 -0.04 -0.01 0.00 -0.80 0.00 0.00 31.60 31.80 2kks h MET 69 CO 0.09 0.11 -0.42 -0.09 0.23 0.00 0.00 176.91 176.83 2kks h ARG 70 N 0.17 0.04 -0.88 0.39 2.43 -0.65 0.82 114.38 116.70 2kks h ARG 70 Ca 0.12 -0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.26 2kks h ARG 70 Cb 0.12 -0.00 -0.04 0.00 -0.42 0.00 0.00 29.97 29.63 2kks h ARG 70 CO -0.15 0.45 0.50 -0.22 -1.51 0.00 0.00 179.97 179.04 2kks h LYS 71 N 0.03 1.22 0.00 0.20 3.64 -1.06 -2.02 116.57 118.58 2kks h LYS 71 Ca -0.00 -0.13 0.00 0.00 -1.27 0.00 0.00 60.65 59.25 2kks h LYS 71 Cb 0.75 -0.25 0.00 0.00 -0.41 0.00 0.00 32.23 32.32 2kks h LYS 71 CO 0.06 0.87 -0.38 -0.91 -2.27 0.00 0.00 179.45 176.82 2kks h ASN 72 N 1.23 0.00 0.00 4.20 2.35 -1.18 -3.47 115.58 118.70 2kks h ASN 72 Ca 0.31 -0.01 0.00 0.00 -0.55 0.00 0.00 56.30 56.05 2kks h ASN 72 Cb -0.01 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.36 2kks h ASN 72 CO -0.05 0.01 0.00 0.61 -1.65 0.00 0.00 177.43 176.34 2kks n GLY 73 N 1.16 1.04 3.89 2.83 0.00 -0.75 -5.09 105.19 108.27 2kks n GLY 73 Ca 0.03 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.76 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 3.32 0.23 1.61 0.51 0.21 -4.93 118.94 117.89 2kks s TRP 74 Ca 0.00 0.94 0.11 0.00 -2.12 0.00 0.00 56.10 55.03 2kks s TRP 74 Cb 0.00 -2.95 -0.05 0.00 -0.81 0.00 0.00 33.47 29.67 2kks s TRP 74 CO 0.00 -1.04 -0.19 0.14 -0.51 0.00 0.00 176.95 175.34 2kks s VAL 75 N -3.24 2.22 -0.26 4.03 -7.23 0.15 -4.14 120.40 111.93 2kks s VAL 75 Ca 0.57 -2.24 -0.29 0.00 -1.81 0.00 0.00 61.98 58.21 2kks s VAL 75 Cb -0.11 -2.16 -0.02 0.00 0.56 0.00 0.00 36.38 34.66 2kks s VAL 75 CO 0.50 -0.38 1.53 -0.32 -0.31 0.00 0.00 175.10 176.12 2kks s MET 76 N -3.29 3.77 0.03 4.82 1.75 -1.26 -2.30 119.30 122.82 2kks s MET 76 Ca 0.25 1.48 0.11 0.00 -1.25 0.00 0.00 55.69 56.28 2kks s MET 76 Cb -0.05 -4.01 -0.20 0.00 2.84 0.00 0.00 34.83 33.41 2kks s MET 76 CO 0.11 -1.31 0.91 -0.07 -0.65 0.00 0.00 175.02 174.00 2kks h LEU 77 N 11.67 0.00 0.00 4.11 3.38 -1.44 -3.48 115.31 129.55 2kks h LEU 77 Ca -0.31 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.66 2kks h LEU 77 Cb 1.14 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.89 2kks h LEU 77 CO 1.02 0.95 0.00 0.61 0.09 0.00 0.00 178.44 181.10 2kks n GLY 78 N 1.46 -0.10 3.46 0.83 0.00 -1.23 -0.15 105.19 109.46 2kks n GLY 78 Ca -0.10 -1.09 -0.10 0.00 0.00 0.00 0.00 46.02 44.72 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 0.07 0.07 1.61 2.20 -0.86 -0.63 114.94 113.40 2kks s ASN 79 Ca 0.00 -1.12 -0.08 0.00 -0.94 0.00 0.00 52.86 50.72 2kks s ASN 79 Cb 0.00 0.53 -0.00 0.00 -2.00 0.00 0.00 41.25 39.77 2kks s ASN 79 CO 0.00 -1.06 0.17 0.72 -2.94 0.00 0.00 177.10 173.99 2kks s PHE 80 N -3.98 0.15 -0.14 1.54 -0.71 -0.99 -0.87 117.98 112.98 2kks s PHE 80 Ca 0.28 -0.52 -0.12 0.00 -1.04 0.00 0.00 56.93 55.53 2kks s PHE 80 Cb 0.02 -0.08 0.04 0.00 -1.21 0.00 0.00 43.02 41.78 2kks s PHE 80 CO 0.11 -0.49 0.36 -3.38 -1.34 0.00 0.00 175.22 170.48 2kks s HIS 81 N -3.41 -0.41 -0.06 3.49 -3.43 -0.64 -2.07 115.29 108.77 2kks s HIS 81 Ca 0.02 0.98 0.03 0.00 -0.80 0.00 0.00 55.06 55.29 2kks s HIS 81 Cb 0.03 0.14 -0.02 0.00 -1.43 0.00 0.00 32.58 31.30 2kks s HIS 81 CO -0.08 -0.20 -0.15 0.45 -2.00 0.00 0.00 174.74 172.76 2kks s SER 82 N 0.28 3.98 -0.06 7.38 0.15 -0.29 -2.95 113.70 122.19 2kks s SER 82 Ca -0.01 -0.23 -0.04 0.00 0.70 0.00 0.00 55.95 56.37 2kks s SER 82 Cb -0.03 -0.97 -0.04 0.00 -1.71 0.00 0.00 66.02 63.27 2kks s SER 82 CO -0.00 0.31 0.13 -1.00 1.20 0.00 0.00 173.24 173.88 2kks s HIS 83 N -0.53 3.50 0.03 3.44 3.76 -0.05 -3.36 115.29 122.08 2kks s HIS 83 Ca 0.07 0.39 -0.17 0.00 -0.15 0.00 0.00 55.06 55.21 2kks s HIS 83 Cb -0.12 -1.86 -0.30 0.00 1.11 0.00 0.00 32.58 31.42 2kks s HIS 83 CO 0.01 0.66 1.06 -1.00 -0.85 0.00 0.00 174.74 174.62 2kks h PRO 84 N 4.46 0.55 -0.84 8.40 0.13 -1.91 -1.18 132.00 141.61 2kks h PRO 84 Ca -0.52 -0.76 -0.35 0.00 -0.87 0.00 0.00 66.00 63.51 2kks h PRO 84 Cb 1.20 0.26 -0.24 0.00 0.13 0.00 0.00 31.00 32.36 2kks h PRO 84 CO 0.62 1.34 -0.72 0.00 -0.23 0.00 0.00 178.00 179.01 2kks n ALA 85 N -2.67 0.03 -3.36 -0.56 0.00 -1.26 -3.16 120.51 109.52 2kks n ALA 85 Ca -0.14 -2.12 -0.15 0.00 0.00 0.00 0.00 53.44 51.03 2kks n ALA 85 Cb 0.94 -1.15 -0.05 0.00 0.00 0.00 0.00 19.45 19.19 2kks n ALA 85 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2kks s THR 86 N 0.05 0.02 0.69 0.00 2.01 -1.26 -4.98 115.64 112.17 2kks s THR 86 Ca 0.33 -0.18 -0.15 0.00 0.31 0.00 0.00 61.69 62.00 2kks s THR 86 Cb 0.19 -0.96 0.02 0.00 0.01 0.00 0.00 72.50 71.75 2kks s THR 86 CO -0.19 -0.10 1.13 -2.84 -0.69 0.00 0.00 174.62 171.94 2kks s PRO 87 N -2.18 2.55 -1.06 4.92 0.02 -1.26 -4.61 135.00 133.38 2kks s PRO 87 Ca -0.07 1.47 -0.14 0.00 0.02 0.00 0.00 61.00 62.28 2kks s PRO 87 Cb -0.01 -1.91 0.19 0.00 0.02 0.00 0.00 34.50 32.79 2kks s PRO 87 CO 0.01 -1.46 1.19 0.00 -0.33 0.00 0.00 177.00 176.40 2kks s ALA 88 N -2.30 3.97 0.03 -1.55 0.00 -1.26 -4.94 121.76 115.72 2kks s ALA 88 Ca 0.68 -3.28 -0.14 0.00 0.00 0.00 0.00 51.96 49.22 2kks s ALA 88 Cb -0.22 -3.91 0.02 0.00 0.00 0.00 0.00 23.12 19.01 2kks s ALA 88 CO 0.44 -2.65 0.31 -0.98 0.00 0.00 0.00 175.76 172.88 2kks s ARG 89 N 1.15 0.78 -0.17 0.00 1.70 -1.26 -4.98 118.95 116.17 2kks s ARG 89 Ca 0.34 -0.41 -0.29 0.00 -0.47 0.00 0.00 55.73 54.90 2kks s ARG 89 Cb -0.06 0.34 -0.03 0.00 -0.57 0.00 0.00 34.95 34.63 2kks s ARG 89 CO -0.06 -0.24 1.60 -1.25 -1.08 0.00 0.00 175.30 174.27 2kks s PRO 90 N -2.19 3.93 0.82 3.89 0.04 -1.26 -5.00 135.00 135.22 2kks s PRO 90 Ca -0.07 1.80 -0.12 0.00 0.04 0.00 0.00 61.00 62.65 2kks s PRO 90 Cb -0.02 -4.00 0.08 0.00 0.04 0.00 0.00 34.50 30.60 2kks s PRO 90 CO -0.01 -1.13 1.14 -1.12 0.04 0.00 0.00 177.00 175.92 2kks s SER 91 N 3.83 4.42 0.20 6.66 0.01 -1.26 -4.84 113.70 122.71 2kks s SER 91 Ca 0.71 0.95 -0.10 0.00 1.31 0.00 0.00 55.95 58.82 2kks s SER 91 Cb -0.27 -1.55 0.13 0.00 0.21 0.00 0.00 66.02 64.54 2kks s SER 91 CO 0.28 -1.98 1.79 0.00 0.41 0.00 0.00 173.24 173.74 2kks h ALA 92 N -1.10 0.93 -0.45 1.44 0.00 -1.99 0.01 119.26 118.10 2kks h ALA 92 Ca -0.47 -0.15 -0.06 0.00 0.00 0.00 0.00 54.91 54.23 2kks h ALA 92 Cb 1.31 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.80 2kks h ALA 92 CO 0.64 0.50 0.04 1.05 0.00 0.00 0.00 179.25 181.48 2kks h GLU 93 N 1.01 0.77 -0.77 0.00 9.09 -1.93 -2.53 114.58 120.22 2kks h GLU 93 Ca 0.25 -0.22 0.03 0.00 0.05 0.00 0.00 59.36 59.46 2kks h GLU 93 Cb 0.12 -0.08 -0.05 0.00 -1.65 0.00 0.00 28.75 27.10 2kks h GLU 93 CO -0.03 0.81 0.50 -0.44 0.05 0.00 0.00 179.01 179.89 2kks h ASP 94 N 0.62 0.83 0.16 3.06 3.32 -1.83 -1.38 116.42 121.20 2kks h ASP 94 Ca 0.13 -0.01 -0.06 0.00 0.02 0.00 0.00 57.03 57.12 2kks h ASP 94 Cb 0.43 -0.19 -0.01 0.00 0.22 0.00 0.00 39.33 39.79 2kks h ASP 94 CO 0.01 0.57 -0.23 0.50 -1.72 0.00 0.00 179.24 178.38 2kks h LYS 95 N 0.97 0.13 -0.01 3.56 3.11 -0.82 -2.24 116.57 121.27 2kks h LYS 95 Ca 0.31 -0.04 -0.23 0.00 -2.81 0.00 0.00 60.65 57.87 2kks h LYS 95 Cb -0.01 -0.01 0.01 0.00 -1.00 0.00 0.00 32.23 31.21 2kks h LYS 95 CO -0.10 0.37 -0.95 0.00 -2.81 0.00 0.00 179.45 175.96 2kks h ARG 96 N 0.12 0.51 -0.16 1.90 3.08 -0.99 -3.23 114.38 115.61 2kks h ARG 96 Ca 0.02 -0.53 0.00 0.00 0.07 0.00 0.00 59.98 59.54 2kks h ARG 96 Cb 0.48 0.15 0.00 0.00 0.08 0.00 0.00 29.97 30.68 2kks h ARG 96 CO 0.03 1.16 0.00 1.28 -1.07 0.00 0.00 179.97 181.38 2kks n LEU 97 N -3.79 0.37 -4.55 3.04 4.77 -0.57 -4.71 117.00 111.56 2kks n LEU 97 Ca -0.08 -0.19 -0.39 0.00 -0.03 0.00 0.00 56.01 55.33 2kks n LEU 97 Cb 0.83 -0.09 -0.03 0.00 -2.33 0.00 0.00 43.42 41.80 2kks n LEU 97 CO 0.52 0.09 1.36 0.00 -1.33 0.00 0.00 177.39 178.03 2kks s ALA 98 N -1.84 2.49 -0.20 -1.18 0.00 -1.06 -4.76 121.76 115.21 2kks s ALA 98 Ca 0.03 -1.43 0.22 0.00 0.00 0.00 0.00 51.96 50.78 2kks s ALA 98 Cb 0.02 -4.37 -0.05 0.00 0.00 0.00 0.00 23.12 18.72 2kks s ALA 98 CO 0.02 -3.68 0.95 1.19 0.00 0.00 0.00 175.76 174.24 2kks n PHE 99 N 10.54 0.86 -3.81 0.00 3.72 -1.26 -4.89 117.46 122.62 2kks n PHE 99 Ca 0.18 0.26 -0.35 0.00 -0.05 0.00 0.00 57.45 57.49 2kks n PHE 99 Cb 0.50 -0.93 -0.05 0.00 -0.94 0.00 0.00 39.48 38.06 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 -5.31 6.45 -0.18 4.37 1.01 -1.26 -5.04 116.67 116.70 2kks s ASP 100 Ca -0.02 0.50 -0.19 0.00 0.71 0.00 0.00 52.55 53.56 2kks s ASP 100 Cb 0.10 -2.07 -0.15 0.00 1.01 0.00 0.00 42.92 41.81 2kks s ASP 100 CO 0.81 0.29 0.16 1.55 0.21 0.00 0.00 175.17 178.19 2kks h PRO 101 N 4.20 0.00 0.00 8.23 0.13 -1.90 -3.43 132.00 139.23 2kks h PRO 101 Ca -0.51 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.62 2kks h PRO 101 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 2kks h PRO 101 CO 0.65 0.73 -0.07 0.43 -0.23 0.00 0.00 178.00 179.51 2kks n SER 102 N -4.50 1.99 -4.86 1.44 7.64 -1.26 -4.34 113.62 109.72 2kks n SER 102 Ca -0.23 -2.83 -0.35 0.00 1.01 0.00 0.00 58.87 56.47 2kks n SER 102 Cb 0.54 -0.36 -0.06 0.00 -1.01 0.00 0.00 64.21 63.33 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 -2.32 4.32 -0.42 -3.43 1.43 -1.26 -5.02 118.68 111.98 2kks s LEU 103 Ca 0.25 0.95 -0.29 0.00 -1.03 0.00 0.00 54.13 54.01 2kks s LEU 103 Cb 0.22 -3.22 0.03 0.00 0.03 0.00 0.00 46.19 43.24 2kks s LEU 103 CO 0.02 0.10 1.13 -0.94 0.23 0.00 0.00 176.35 176.89 2kks s SER 104 N -1.83 6.72 -0.35 2.29 1.04 0.79 -4.69 113.70 117.68 2kks s SER 104 Ca 0.37 0.67 -0.22 0.00 0.48 0.00 0.00 55.95 57.25 2kks s SER 104 Cb -0.14 -2.55 0.00 0.00 0.10 0.00 0.00 66.02 63.44 2kks s SER 104 CO 0.19 -1.14 0.72 -0.31 0.98 0.00 0.00 173.24 173.68 2kks s TYR 105 N 4.22 3.15 -0.19 5.02 2.02 -1.08 -2.03 117.35 128.46 2kks s TYR 105 Ca 0.48 0.52 -0.11 0.00 -0.37 0.00 0.00 57.07 57.59 2kks s TYR 105 Cb -0.09 -3.25 -0.05 0.00 -0.40 0.00 0.00 41.96 38.18 2kks s TYR 105 CO 0.26 -0.65 0.16 -0.51 -1.57 0.00 0.00 175.55 173.24 2kks s LEU 106 N 2.90 4.22 -0.16 -1.29 1.02 -0.05 -0.07 118.68 125.25 2kks s LEU 106 Ca 0.28 0.29 0.02 0.00 0.02 0.00 0.00 54.13 54.74 2kks s LEU 106 Cb -0.14 -2.14 0.01 0.00 0.02 0.00 0.00 46.19 43.94 2kks s LEU 106 CO 0.15 0.17 -0.20 -0.63 0.02 0.00 0.00 176.35 175.86 2kks s ILE 107 N 0.34 2.14 -0.09 -0.59 1.01 0.07 -1.62 121.20 122.47 2kks s ILE 107 Ca 0.10 -0.94 -0.01 0.00 0.00 0.00 0.00 60.65 59.80 2kks s ILE 107 Cb -0.11 -1.87 -0.03 0.00 0.01 0.00 0.00 42.46 40.45 2kks s ILE 107 CO -0.01 0.54 -0.04 -0.63 0.00 0.00 0.00 174.94 174.80 2kks s ILE 108 N 0.98 3.95 -0.30 2.92 1.01 -1.15 -1.72 121.20 126.89 2kks s ILE 108 Ca -0.03 -0.38 -0.06 0.00 0.00 0.00 0.00 60.65 60.19 2kks s ILE 108 Cb -0.15 -2.65 0.02 0.00 0.01 0.00 0.00 42.46 39.69 2kks s ILE 108 CO -0.05 0.59 0.06 -0.55 0.00 0.00 0.00 174.94 174.98 2kks s SER 109 N -0.68 5.02 -0.11 3.58 0.15 0.29 -0.87 113.70 121.07 2kks s SER 109 Ca 0.11 -0.86 0.16 0.00 0.70 0.00 0.00 55.95 56.06 2kks s SER 109 Cb -0.12 -1.83 0.66 0.00 -1.71 0.00 0.00 66.02 63.02 2kks s SER 109 CO 0.02 -0.21 1.55 0.18 1.20 0.00 0.00 173.24 175.98 2kks n LEU 110 N 4.81 4.43 0.25 3.45 7.99 -0.45 -2.70 117.00 134.78 2kks n LEU 110 Ca -0.14 -2.24 0.09 0.00 -0.01 0.00 0.00 56.01 53.71 2kks n LEU 110 Cb 0.47 -0.56 0.63 0.00 -0.11 0.00 0.00 43.42 43.85 2kks n LEU 110 CO 0.30 0.73 0.98 0.00 -1.51 0.00 0.00 177.39 177.89 2kks h ALA 111 N 3.99 1.66 -2.97 -1.18 0.00 -1.75 -3.22 119.26 115.79 2kks h ALA 111 Ca 0.00 -0.10 -0.73 0.00 0.00 0.00 0.00 54.91 54.08 2kks h ALA 111 Cb 1.38 -0.02 -0.32 0.00 0.00 0.00 0.00 17.79 18.83 2kks h ALA 111 CO 0.23 0.13 -0.12 -2.00 0.00 0.00 0.00 179.25 177.50 2kks s GLU 112 N -4.64 3.13 0.51 0.00 2.56 -1.26 -4.97 118.70 114.03 2kks s GLU 112 Ca -0.04 -2.74 0.17 0.00 0.00 0.00 0.00 54.97 52.35 2kks s GLU 112 Cb 0.15 -4.03 1.25 0.00 2.00 0.00 0.00 34.13 33.51 2kks s GLU 112 CO 0.65 -1.23 2.13 -1.35 -0.56 0.00 0.00 175.26 174.89 2kks h PRO 113 N 6.96 0.00 0.00 4.30 0.11 -1.89 -0.43 132.00 141.05 2kks h PRO 113 Ca 0.07 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.18 2kks h PRO 113 Cb 0.94 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.05 2kks h PRO 113 CO 0.78 0.04 -0.97 1.04 -0.21 0.00 0.00 178.00 178.67 2kks n GLN 114 N -4.45 0.10 -3.19 1.05 1.13 -1.26 -4.58 117.38 106.18 2kks n GLN 114 Ca -0.03 -0.01 -0.23 0.00 -1.94 0.00 0.00 57.00 54.79 2kks n GLN 114 Cb 0.12 -1.52 -0.06 0.00 0.11 0.00 0.00 30.24 28.89 2kks n GLN 114 CO 0.00 0.00 0.00 1.63 -1.44 0.00 0.00 177.06 177.25 2kks n LYS 115 N -1.63 0.83 -2.30 -1.09 4.76 -0.23 -5.11 118.16 113.39 2kks n LYS 115 Ca 0.03 -3.30 -0.42 0.00 -2.87 0.00 0.00 58.31 51.75 2kks n LYS 115 Cb 0.37 -1.36 -0.03 0.00 -1.84 0.00 0.00 35.03 32.17 2kks n LYS 115 CO 0.00 0.00 0.00 -2.14 -1.37 0.00 0.00 177.40 173.89 2kks s PRO 116 N -1.53 4.35 -0.25 1.97 0.02 -0.85 -4.62 135.00 134.08 2kks s PRO 116 Ca 0.36 1.90 -0.11 0.00 0.02 0.00 0.00 61.00 63.18 2kks s PRO 116 Cb 0.21 -3.41 -0.05 0.00 0.02 0.00 0.00 34.50 31.28 2kks s PRO 116 CO -0.10 -0.42 0.18 0.08 -0.33 0.00 0.00 177.00 176.41 2kks s VAL 117 N 1.59 5.34 -0.12 3.83 1.01 -1.10 -4.91 120.40 126.04 2kks s VAL 117 Ca 0.62 0.20 0.01 0.00 0.00 0.00 0.00 61.98 62.80 2kks s VAL 117 Cb -0.32 -3.52 -0.01 0.00 0.00 0.00 0.00 36.38 32.53 2kks s VAL 117 CO 0.28 0.31 -0.15 0.00 0.00 0.00 0.00 175.10 175.54 2kks s LYS 119 N 0.22 1.46 0.01 0.00 1.02 -0.70 -4.64 119.74 117.11 2kks s LYS 119 Ca -0.10 -1.74 0.08 0.00 0.02 0.00 0.00 55.97 54.22 2kks s LYS 119 Cb -0.16 -0.87 -0.02 0.00 -0.52 0.00 0.00 37.83 36.26 2kks s LYS 119 CO 0.06 -0.05 -0.23 0.45 -0.92 0.00 0.00 175.35 174.66 2kks s SER 120 N -3.38 2.75 -0.06 2.83 0.15 -0.74 -0.75 113.70 114.50 2kks s SER 120 Ca 0.29 -0.48 0.02 0.00 0.70 0.00 0.00 55.95 56.49 2kks s SER 120 Cb 0.05 -0.28 0.01 0.00 -1.71 0.00 0.00 66.02 64.10 2kks s SER 120 CO 0.11 0.25 -0.10 -0.36 1.20 0.00 0.00 173.24 174.33 2kks s PHE 121 N -0.65 1.27 -0.47 3.44 0.08 0.90 0.06 117.98 122.61 2kks s PHE 121 Ca 0.09 -0.45 -0.18 0.00 0.12 0.00 0.00 56.93 56.52 2kks s PHE 121 Cb -0.09 -0.96 0.05 0.00 -0.57 0.00 0.00 43.02 41.45 2kks s PHE 121 CO 0.00 -0.25 0.53 -0.51 -0.10 0.00 0.00 175.22 174.90 2kks s LEU 122 N 0.70 5.03 -0.37 -0.37 1.43 0.17 -2.64 118.68 122.63 2kks s LEU 122 Ca -0.14 -0.89 -0.17 0.00 -1.03 0.00 0.00 54.13 51.91 2kks s LEU 122 Cb -0.15 -2.40 -0.00 0.00 0.03 0.00 0.00 46.19 43.67 2kks s LEU 122 CO 0.03 -0.75 0.43 -0.63 0.23 0.00 0.00 176.35 175.65 2kks s ILE 123 N 2.32 5.10 0.31 -0.59 1.01 -1.26 -0.71 121.20 127.38 2kks s ILE 123 Ca 0.13 0.03 0.05 0.00 0.00 0.00 0.00 60.65 60.86 2kks s ILE 123 Cb -0.19 -3.92 0.05 0.00 0.01 0.00 0.00 42.46 38.41 2kks s ILE 123 CO 0.12 -0.22 0.43 0.29 0.00 0.00 0.00 174.94 175.55 2kks n LYS 124 N 5.56 0.79 0.22 2.79 4.76 -0.02 -4.65 118.16 127.60 2kks n LYS 124 Ca -0.07 -1.69 -0.15 0.00 -2.87 0.00 0.00 58.31 53.53 2kks n LYS 124 Cb 0.49 -0.12 -0.08 0.00 -1.84 0.00 0.00 35.03 33.48 2kks n LYS 124 CO 0.00 0.00 0.00 -0.22 -1.37 0.00 0.00 177.40 175.81 2kks h LYS 125 N 0.00 -0.52 0.08 1.97 3.64 -1.96 -3.38 116.57 116.40 2kks h LYS 125 Ca -0.15 0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.26 2kks h LYS 125 Cb 0.67 0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.61 2kks h LYS 125 CO 0.21 -0.25 -0.04 0.22 -2.27 0.00 0.00 179.45 177.32 2kks h ASP 126 N -0.72 -0.09 -0.93 4.20 3.58 -2.01 -3.49 116.42 116.96 2kks h ASP 126 Ca -0.05 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.40 2kks h ASP 126 Cb 0.50 0.02 0.00 0.00 1.72 0.00 0.00 39.33 41.58 2kks h ASP 126 CO 0.09 -0.03 0.00 0.61 -2.88 0.00 0.00 179.24 177.03 2kks n GLY 127 N 0.36 4.85 3.21 -0.78 0.00 -1.26 -5.17 105.19 106.41 2kks n GLY 127 Ca -0.01 -1.58 -0.26 0.00 0.00 0.00 0.00 46.02 44.17 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 -1.27 1.56 -0.19 1.61 0.11 -1.26 -0.84 120.40 120.12 2kks s VAL 128 Ca 0.00 -0.94 0.00 0.00 -2.93 0.00 0.00 61.98 58.11 2kks s VAL 128 Cb 0.00 -1.32 0.02 0.00 -1.53 0.00 0.00 36.38 33.55 2kks s VAL 128 CO 0.00 0.36 -0.16 -0.62 -3.33 0.00 0.00 175.10 171.35 2kks s ASP 129 N -0.68 3.42 -0.17 3.54 2.15 0.11 -4.94 116.67 120.11 2kks s ASP 129 Ca 0.07 -0.63 -0.25 0.00 0.43 0.00 0.00 52.55 52.18 2kks s ASP 129 Cb -0.08 -1.54 -0.02 0.00 -0.30 0.00 0.00 42.92 40.99 2kks s ASP 129 CO 0.00 -0.01 0.81 -1.83 -0.17 0.00 0.00 175.17 173.96 2kks s GLU 130 N 1.32 4.30 -0.15 4.34 1.03 -1.26 0.44 118.70 128.72 2kks s GLU 130 Ca 0.05 0.97 -0.15 0.00 0.03 0.00 0.00 54.97 55.87 2kks s GLU 130 Cb -0.14 -3.57 -0.05 0.00 -0.80 0.00 0.00 34.13 29.58 2kks s GLU 130 CO -0.11 -0.30 0.35 -2.00 -1.33 0.00 0.00 175.26 171.87 2kks s GLU 131 N 2.06 4.28 0.24 -4.83 2.56 0.11 -4.95 118.70 118.18 2kks s GLU 131 Ca 0.37 0.20 -0.07 0.00 0.00 0.00 0.00 54.97 55.48 2kks s GLU 131 Cb -0.17 -3.43 -0.06 0.00 2.00 0.00 0.00 34.13 32.48 2kks s GLU 131 CO 0.12 0.22 0.52 -2.00 -0.56 0.00 0.00 175.26 173.57 2kks s GLU 132 N 0.50 3.70 -0.19 4.30 2.12 -1.26 -1.80 118.70 126.06 2kks s GLU 132 Ca 0.19 0.10 -0.19 0.00 0.36 0.00 0.00 54.97 55.43 2kks s GLU 132 Cb -0.14 -2.68 -0.03 0.00 0.26 0.00 0.00 34.13 31.54 2kks s GLU 132 CO 0.06 0.29 0.53 0.42 -0.54 0.00 0.00 175.26 176.02 2kks s ILE 133 N -1.92 5.10 -0.27 -3.70 -1.09 -1.26 -3.03 121.20 115.03 2kks s ILE 133 Ca 0.45 0.98 -0.11 0.00 -2.23 0.00 0.00 60.65 59.74 2kks s ILE 133 Cb -0.11 -3.85 -0.05 0.00 -1.58 0.00 0.00 42.46 36.87 2kks s ILE 133 CO 0.26 0.18 0.17 -0.63 -1.23 0.00 0.00 174.94 173.69 2kks s ILE 134 N 1.58 5.24 0.06 2.92 -1.09 0.82 -5.00 121.20 125.73 2kks s ILE 134 Ca 0.25 0.14 -0.05 0.00 -2.23 0.00 0.00 60.65 58.76 2kks s ILE 134 Cb -0.15 -3.48 -0.05 0.00 -1.58 0.00 0.00 42.46 37.20 2kks s ILE 134 CO 0.10 0.28 0.30 -0.76 -1.23 0.00 0.00 174.94 173.62 2kks s LEU 135 N 1.60 4.33 0.08 2.97 1.43 -1.25 -0.74 118.68 127.10 2kks s LEU 135 Ca 0.07 0.52 -0.04 0.00 -1.03 0.00 0.00 54.13 53.65 2kks s LEU 135 Cb -0.15 -2.95 -0.02 0.00 0.03 0.00 0.00 46.19 43.10 2kks s LEU 135 CO 0.09 0.17 0.08 -0.75 0.23 0.00 0.00 176.35 176.17 2kks s LYS 136 N -2.20 0.76 0.29 1.70 2.20 -1.02 -4.95 119.74 116.52 2kks s LYS 136 Ca 0.33 -1.15 0.12 0.00 -0.36 0.00 0.00 55.97 54.92 2kks s LYS 136 Cb -0.13 0.27 0.39 0.00 -1.51 0.00 0.00 37.83 36.85 2kks s LYS 136 CO 0.21 -0.20 1.62 0.93 -0.36 0.00 0.00 175.35 177.55 2kks h GLU 137 N 2.94 0.00 0.00 4.03 3.07 -1.96 -0.83 114.58 121.83 2kks h GLU 137 Ca -0.34 0.00 -0.08 0.00 -0.50 0.00 0.00 59.36 58.44 2kks h GLU 137 Cb 1.17 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 29.07 2kks h GLU 137 CO 0.61 0.59 0.01 0.39 -1.40 0.00 0.00 179.01 179.20 2kks n GLU 138 N -3.74 0.37 -2.23 2.33 -0.58 -1.26 -4.60 120.64 110.93 2kks n GLU 138 Ca -0.01 -1.09 -0.27 0.00 -0.42 0.00 0.00 57.16 55.37 2kks n GLU 138 Cb 0.61 1.15 0.15 0.00 -0.57 0.00 0.00 31.44 32.78 2kks n GLU 138 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 2kks s LEU 139 N 0.00 2.83 0.24 -4.62 1.43 -1.26 -4.81 118.68 112.49 2kks s LEU 139 Ca 0.10 -0.01 0.00 0.00 -1.03 0.00 0.00 54.13 53.19 2kks s LEU 139 Cb -0.01 -2.18 0.00 0.00 0.03 0.00 0.00 46.19 44.03 2kks s LEU 139 CO 0.07 -2.31 0.00 -0.62 0.23 0.00 0.00 176.35 173.72 2kks n GLU 140 N -3.33 -1.25 0.00 1.70 -0.58 -1.26 -5.07 120.64 110.86 2kks n GLU 140 Ca 0.15 1.03 0.00 0.00 -0.42 0.00 0.00 57.16 57.92 2kks n GLU 140 Cb 0.60 -1.46 0.00 0.00 -0.57 0.00 0.00 31.44 30.01 2kks n GLU 140 CO 0.00 0.00 0.00 1.58 -0.48 0.00 0.00 177.13 178.23 2kks n HIS 141 N -2.87 -0.00 -2.06 -0.32 -0.00 -1.26 -4.98 115.22 103.72 2kks n HIS 141 Ca -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.69 2kks n HIS 141 Cb 0.26 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.25 2kks n HIS 141 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kks n HIS 142 N -0.70 0.00 -4.23 1.57 -0.00 -1.26 -5.08 115.22 105.52 2kks n HIS 142 Ca 0.00 -0.08 -0.29 0.00 -0.00 0.00 0.00 57.72 57.35 2kks n HIS 142 Cb 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 29.99 29.90 2kks n HIS 142 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2kks s HIS 143 N 0.00 2.75 0.00 1.57 3.76 -1.26 -5.03 115.29 117.08 2kks s HIS 143 Ca 0.04 -0.16 0.00 0.00 -0.15 0.00 0.00 55.06 54.80 2kks s HIS 143 Cb 0.05 -1.40 0.00 0.00 1.11 0.00 0.00 32.58 32.34 2kks s HIS 143 CO -0.02 0.46 0.00 0.72 -0.85 0.00 0.00 174.74 175.05 2kks n HIS 144 N 0.43 -1.21 -1.10 1.40 8.25 -1.26 -5.00 115.22 116.74 2kks n HIS 144 Ca -0.12 0.00 0.07 0.00 -0.26 0.00 0.00 57.72 57.41 2kks n HIS 144 Cb 0.53 0.21 -0.02 0.00 1.12 0.00 0.00 29.99 31.84 2kks n HIS 144 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2kks n HIS 145 N -0.53 -2.49 1.42 4.41 8.25 -1.26 -5.11 115.22 119.91 2kks n HIS 145 Ca 0.00 0.63 0.14 0.00 -0.26 0.00 0.00 57.72 58.22 2kks n HIS 145 Cb 0.00 -1.14 0.46 0.00 1.12 0.00 0.00 29.99 30.43 2kks n HIS 145 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56