#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 5.46 -0.09 3.17 2.07 -1.22 -0.51 121.20 130.08 2kks s ILE 2 Ca 0.00 0.20 0.03 0.00 -1.41 0.00 0.00 60.65 59.46 2kks s ILE 2 Cb 0.00 -3.43 0.01 0.00 0.13 0.00 0.00 42.46 39.17 2kks s ILE 2 CO 0.00 0.54 -0.16 -0.89 -1.91 0.00 0.00 174.94 172.51 2kks s THR 3 N -0.41 1.51 0.16 4.00 2.01 0.15 -1.69 115.64 121.38 2kks s THR 3 Ca 0.12 -0.68 -0.09 0.00 0.31 0.00 0.00 61.69 61.34 2kks s THR 3 Cb -0.12 -1.35 -0.01 0.00 0.01 0.00 0.00 72.50 71.04 2kks s THR 3 CO 0.01 0.44 0.30 -1.48 -0.69 0.00 0.00 174.62 173.20 2kks s LEU 4 N 0.69 0.92 0.41 4.42 0.05 -0.86 -0.98 118.68 123.32 2kks s LEU 4 Ca -0.13 -0.84 0.08 0.00 0.05 0.00 0.00 54.13 53.28 2kks s LEU 4 Cb -0.16 1.24 -0.02 0.00 -2.05 0.00 0.00 46.19 45.20 2kks s LEU 4 CO 0.03 -0.90 0.36 0.42 -0.55 0.00 0.00 176.35 175.71 2kks s THR 5 N -3.96 2.68 0.25 5.48 -4.23 -1.26 -2.59 115.64 112.01 2kks s THR 5 Ca 0.16 -1.38 -0.04 0.00 -1.18 0.00 0.00 61.69 59.26 2kks s THR 5 Cb 0.03 -3.01 0.22 0.00 1.34 0.00 0.00 72.50 71.08 2kks s THR 5 CO -0.00 -0.01 1.80 0.11 -0.54 0.00 0.00 174.62 175.97 2kks h LYS 6 N 1.08 0.72 -0.59 3.99 1.79 -0.13 -0.25 116.57 123.17 2kks h LYS 6 Ca -0.42 -0.04 -0.06 0.00 -2.18 0.00 0.00 60.65 57.95 2kks h LYS 6 Cb 1.26 -0.16 -0.03 0.00 -1.58 0.00 0.00 32.23 31.73 2kks h LYS 6 CO 0.58 0.48 0.13 -0.22 -1.08 0.00 0.00 179.45 179.34 2kks h LYS 7 N 0.74 0.94 -0.52 3.15 3.11 -1.83 0.39 116.57 122.55 2kks h LYS 7 Ca 0.41 -0.21 -0.10 0.00 -2.81 0.00 0.00 60.65 57.94 2kks h LYS 7 Cb 0.44 -0.13 -0.02 0.00 -1.00 0.00 0.00 32.23 31.52 2kks h LYS 7 CO -0.28 0.85 -0.08 1.96 -2.81 0.00 0.00 179.45 179.09 2kks h GLN 8 N 0.89 0.98 -0.27 1.90 1.08 -1.73 0.32 115.11 118.28 2kks h GLN 8 Ca 0.19 -0.35 0.00 0.00 -1.45 0.00 0.00 58.65 57.04 2kks h GLN 8 Cb 0.35 -0.07 -0.01 0.00 -0.05 0.00 0.00 27.48 27.70 2kks h GLN 8 CO 0.00 1.02 0.17 1.98 -0.95 0.00 0.00 178.83 181.06 2kks h MET 9 N 0.84 0.35 -1.01 1.46 4.05 -0.30 -0.18 114.93 120.14 2kks h MET 9 Ca 0.14 -0.02 0.02 0.00 -0.28 0.00 0.00 59.70 59.56 2kks h MET 9 Cb 0.64 -0.08 -0.05 0.00 -0.80 0.00 0.00 31.60 31.30 2kks h MET 9 CO 0.04 0.23 0.66 0.93 0.23 0.00 0.00 176.91 179.01 2kks h GLU 10 N 0.36 1.29 -0.62 0.39 4.39 -0.04 0.49 114.58 120.84 2kks h GLU 10 Ca 0.10 -0.08 -0.06 0.00 0.34 0.00 0.00 59.36 59.66 2kks h GLU 10 Cb -0.04 -0.29 -0.03 0.00 -0.10 0.00 0.00 28.75 28.30 2kks h GLU 10 CO -0.03 0.85 0.14 0.93 -1.16 0.00 0.00 179.01 179.75 2kks h GLU 11 N 1.33 0.99 -0.20 2.33 5.08 -0.48 0.22 114.58 123.85 2kks h GLU 11 Ca 0.38 -0.24 -0.09 0.00 -1.00 0.00 0.00 59.36 58.41 2kks h GLU 11 Cb -0.09 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 29.03 2kks h GLU 11 CO -0.10 0.91 -0.22 0.52 -1.00 0.00 0.00 179.01 179.12 2kks h MET 12 N 0.91 0.50 -0.97 2.33 2.86 -0.44 -2.74 114.93 117.38 2kks h MET 12 Ca 0.19 -0.27 0.00 0.00 -2.06 0.00 0.00 59.70 57.56 2kks h MET 12 Cb 0.37 0.01 -0.05 0.00 0.06 0.00 0.00 31.60 31.99 2kks h MET 12 CO 0.00 0.86 0.62 -0.07 1.06 0.00 0.00 176.91 179.38 2kks h LEU 13 N 0.17 1.14 -0.51 1.22 3.38 0.11 0.29 115.31 121.11 2kks h LEU 13 Ca 0.03 -0.04 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 2kks h LEU 13 Cb 0.77 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.22 2kks h LEU 13 CO 0.05 0.84 0.28 0.00 0.09 0.00 0.00 178.44 179.71 2kks h ALA 14 N 1.36 0.65 -0.21 1.53 0.00 -0.57 0.48 119.26 122.50 2kks h ALA 14 Ca 0.35 -0.09 -0.12 0.00 0.00 0.00 0.00 54.91 55.05 2kks h ALA 14 Cb -0.12 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.46 2kks h ALA 14 CO -0.07 0.16 -0.39 1.25 0.00 0.00 0.00 179.25 180.20 2kks h HIS 15 N 0.67 0.56 0.24 0.00 -0.00 -1.09 -1.61 115.15 113.92 2kks h HIS 15 Ca 0.18 -0.16 -0.01 0.00 -0.00 0.00 0.00 60.37 60.38 2kks h HIS 15 Cb 0.04 -0.12 0.00 0.00 -0.00 0.00 0.00 27.41 27.32 2kks h HIS 15 CO -0.02 0.80 -0.12 0.00 -0.00 0.00 0.00 177.93 178.60 2kks h ALA 16 N 1.18 -0.32 -0.13 5.26 0.00 0.06 0.70 119.26 126.01 2kks h ALA 16 Ca 0.04 -0.10 -0.05 0.00 0.00 0.00 0.00 54.91 54.79 2kks h ALA 16 Cb 0.86 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.77 2kks h ALA 16 CO 0.07 -0.64 -0.16 0.07 0.00 0.00 0.00 179.25 178.59 2kks h ARG 17 N -0.41 0.21 -0.47 0.00 0.11 -0.91 -2.39 114.38 110.51 2kks h ARG 17 Ca -0.03 -0.05 -0.09 0.00 0.10 0.00 0.00 59.98 59.91 2kks h ARG 17 Cb 0.31 -0.03 -0.02 0.00 1.11 0.00 0.00 29.97 31.35 2kks h ARG 17 CO 0.05 0.37 -0.05 0.37 0.10 0.00 0.00 179.97 180.82 2kks h GLN 18 N 0.19 0.86 -0.15 0.08 4.15 -1.02 -3.14 115.11 116.08 2kks h GLN 18 Ca 0.04 -0.30 0.00 0.00 0.77 0.00 0.00 58.65 59.16 2kks h GLN 18 Cb 0.41 -0.07 0.00 0.00 0.21 0.00 0.00 27.48 28.03 2kks h GLN 18 CO 0.03 0.93 0.00 0.00 -1.93 0.00 0.00 178.83 177.85 2kks n ALA 19 N -2.45 2.52 -1.75 3.38 0.00 0.22 -4.90 120.51 117.53 2kks n ALA 19 Ca 0.00 -0.42 -0.38 0.00 0.00 0.00 0.00 53.44 52.64 2kks n ALA 19 Cb 0.34 -1.11 0.03 0.00 0.00 0.00 0.00 19.45 18.71 2kks n ALA 19 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 2kks s LEU 20 N -1.44 3.87 -0.64 0.00 1.43 -0.99 -0.85 118.68 120.06 2kks s LEU 20 Ca 0.28 2.63 -0.01 0.00 -1.03 0.00 0.00 54.13 56.00 2kks s LEU 20 Cb 0.14 -4.30 0.47 0.00 0.03 0.00 0.00 46.19 42.54 2kks s LEU 20 CO 0.22 -1.43 2.01 -0.81 0.23 0.00 0.00 176.35 176.56 2kks n PRO 21 N -0.96 2.67 -1.38 1.29 -0.04 -1.26 -5.09 135.00 130.23 2kks n PRO 21 Ca 0.10 -3.29 -0.02 0.00 -0.04 0.00 0.00 63.50 60.25 2kks n PRO 21 Cb 0.46 -2.28 0.01 0.00 -0.04 0.00 0.00 33.50 31.65 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 -0.93 0.52 -4.58 3.54 3.02 -0.03 -4.62 115.26 112.17 2kks n ASN 22 Ca 0.62 -1.18 -0.41 0.00 -0.03 0.00 0.00 54.58 53.57 2kks n ASN 22 Cb 0.75 -0.03 -0.03 0.00 -0.61 0.00 0.00 39.78 39.86 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 -2.28 3.19 -0.61 3.52 0.41 -1.24 -4.70 118.70 116.99 2kks s GLU 23 Ca 0.06 0.79 -0.27 0.00 -0.41 0.00 0.00 54.97 55.14 2kks s GLU 23 Cb -0.00 -4.19 0.01 0.00 -1.78 0.00 0.00 34.13 28.17 2kks s GLU 23 CO 0.04 -2.05 1.47 0.00 -0.49 0.00 0.00 175.26 174.23 2kks s ALA 24 N 6.87 2.68 0.38 5.21 0.00 -1.11 -4.80 121.76 130.98 2kks s ALA 24 Ca 0.64 -0.82 0.08 0.00 0.00 0.00 0.00 51.96 51.85 2kks s ALA 24 Cb -0.14 -4.18 -0.06 0.00 0.00 0.00 0.00 23.12 18.75 2kks s ALA 24 CO 0.27 -3.19 0.09 0.00 0.00 0.00 0.00 175.76 172.93 2kks n GLY 26 N -1.09 -1.58 3.35 0.00 0.00 -1.14 -3.05 105.19 101.68 2kks n GLY 26 Ca -0.03 -1.06 -0.24 0.00 0.00 0.00 0.00 46.02 44.69 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 2.41 -0.11 0.99 1.43 -0.04 -2.36 118.68 121.00 2kks s LEU 27 Ca 0.00 -0.84 0.00 0.00 -1.03 0.00 0.00 54.13 52.27 2kks s LEU 27 Cb 0.00 -0.95 -0.02 0.00 0.03 0.00 0.00 46.19 45.26 2kks s LEU 27 CO 0.00 0.03 -0.13 -0.76 0.23 0.00 0.00 176.35 175.72 2kks s LEU 28 N -2.55 2.77 -0.01 1.79 1.43 -0.47 -0.99 118.68 120.64 2kks s LEU 28 Ca 0.16 -0.28 0.07 0.00 -1.03 0.00 0.00 54.13 53.05 2kks s LEU 28 Cb -0.07 -1.61 -0.02 0.00 0.03 0.00 0.00 46.19 44.52 2kks s LEU 28 CO 0.07 0.21 -0.23 -0.83 0.23 0.00 0.00 176.35 175.80 2kks s GLY 29 N 0.10 1.14 0.00 -3.19 0.00 -0.41 -1.18 107.32 103.78 2kks s GLY 29 Ca -0.05 -1.01 0.00 0.00 0.00 0.00 0.00 44.72 43.66 2kks s GLY 29 CO 0.04 -0.85 0.00 0.61 0.00 0.00 0.00 173.10 172.91 2kks n GLY 30 N 2.46 -0.75 3.18 0.20 0.00 -0.75 -1.60 105.19 107.93 2kks n GLY 30 Ca -0.16 -0.09 -0.30 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.71 2.68 -0.18 1.61 0.52 -0.61 -0.07 118.95 122.20 2kks s ARG 31 Ca 0.00 -0.77 -0.01 0.00 -0.52 0.00 0.00 55.73 54.43 2kks s ARG 31 Cb 0.00 -2.07 0.00 0.00 0.52 0.00 0.00 34.95 33.40 2kks s ARG 31 CO 0.00 0.17 -0.13 -0.98 0.02 0.00 0.00 175.30 174.38 2kks s ARG 32 N 0.36 3.22 -0.19 3.54 1.70 -1.26 -0.07 118.95 126.24 2kks s ARG 32 Ca -0.16 -0.73 -0.02 0.00 -0.47 0.00 0.00 55.73 54.36 2kks s ARG 32 Cb -0.17 -2.73 0.06 0.00 -0.57 0.00 0.00 34.95 31.53 2kks s ARG 32 CO 0.07 -0.10 -0.00 0.34 -1.08 0.00 0.00 175.30 174.54 2kks s ASP 33 N 1.12 3.06 1.81 -2.89 -1.08 0.57 -4.98 116.67 114.27 2kks s ASP 33 Ca 0.01 -0.85 0.00 0.00 -0.52 0.00 0.00 52.55 51.19 2kks s ASP 33 Cb -0.14 -0.77 0.00 0.00 -1.46 0.00 0.00 42.92 40.54 2kks s ASP 33 CO -0.04 -0.27 0.00 0.61 0.52 0.00 0.00 175.17 175.99 2kks n GLY 34 N 4.94 1.97 0.43 2.66 0.00 -1.26 -1.15 105.19 112.79 2kks n GLY 34 Ca -0.10 0.22 0.08 0.00 0.00 0.00 0.00 46.02 46.22 2kks n GLY 34 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kks n ASP 35 N 11.02 2.93 -4.78 1.61 8.00 -1.26 -4.97 116.55 129.11 2kks n ASP 35 Ca 0.00 -2.77 -0.36 0.00 0.71 0.00 0.00 54.79 52.37 2kks n ASP 35 Cb 0.00 -0.38 -0.08 0.00 -0.02 0.00 0.00 41.12 40.64 2kks n ASP 35 CO 0.00 0.00 0.00 -1.81 -0.39 0.00 0.00 177.20 175.00 2kks s ASP 36 N -2.02 5.85 -0.07 -2.24 1.01 -0.30 -0.30 116.67 118.59 2kks s ASP 36 Ca 0.30 0.31 0.01 0.00 0.71 0.00 0.00 52.55 53.88 2kks s ASP 36 Cb 0.24 -1.81 0.02 0.00 1.01 0.00 0.00 42.92 42.39 2kks s ASP 36 CO 0.06 0.38 -0.09 -0.13 0.21 0.00 0.00 175.17 175.60 2kks s ARG 37 N -0.88 1.45 -0.24 8.23 3.00 0.33 -0.32 118.95 130.52 2kks s ARG 37 Ca 0.14 -0.29 0.00 0.00 0.00 0.00 0.00 55.73 55.57 2kks s ARG 37 Cb -0.12 -1.33 0.04 0.00 0.00 0.00 0.00 34.95 33.54 2kks s ARG 37 CO 0.03 -0.08 -0.09 -1.58 0.00 0.00 0.00 175.30 173.58 2kks s TRP 38 N 1.03 3.09 -0.81 -0.53 0.51 0.89 0.31 118.94 123.42 2kks s TRP 38 Ca -0.08 -1.82 -0.23 0.00 -2.12 0.00 0.00 56.10 51.85 2kks s TRP 38 Cb -0.15 -2.00 0.07 0.00 -0.81 0.00 0.00 33.47 30.58 2kks s TRP 38 CO -0.00 -0.79 1.17 0.08 -0.51 0.00 0.00 176.95 176.89 2kks s VAL 39 N 1.25 4.21 -0.15 4.03 1.01 -0.16 -1.57 120.40 129.02 2kks s VAL 39 Ca -0.02 -0.56 0.18 0.00 0.00 0.00 0.00 61.98 61.58 2kks s VAL 39 Cb -0.17 -4.83 -0.10 0.00 0.00 0.00 0.00 36.38 31.28 2kks s VAL 39 CO -0.06 -1.65 0.90 -0.33 0.00 0.00 0.00 175.10 173.95 2kks h GLU 40 N 9.54 0.00 -2.74 2.72 5.08 -1.75 -3.42 114.58 124.01 2kks h GLU 40 Ca -0.08 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.14 2kks h GLU 40 Cb 1.04 0.00 -0.28 0.00 0.50 0.00 0.00 28.75 30.01 2kks h GLU 40 CO 1.24 0.23 -0.37 0.50 -1.00 0.00 0.00 179.01 179.61 2kks s ARG 41 N -3.02 0.32 -0.09 2.33 3.00 -0.62 -5.03 118.95 115.84 2kks s ARG 41 Ca -0.02 0.75 -0.13 0.00 -1.00 0.00 0.00 55.73 55.32 2kks s ARG 41 Cb 0.09 -0.01 -0.05 0.00 0.00 0.00 0.00 34.95 34.98 2kks s ARG 41 CO 0.80 -0.18 0.32 0.08 0.00 0.00 0.00 175.30 176.33 2kks s VAL 42 N 1.57 5.23 -0.60 7.11 1.01 -1.26 -1.29 120.40 132.17 2kks s VAL 42 Ca -0.08 0.63 0.04 0.00 0.00 0.00 0.00 61.98 62.57 2kks s VAL 42 Cb -0.10 -3.63 0.15 0.00 0.00 0.00 0.00 36.38 32.80 2kks s VAL 42 CO -0.11 0.50 0.36 -0.31 0.00 0.00 0.00 175.10 175.54 2kks s TYR 43 N -0.41 3.34 -0.17 5.22 2.02 -0.16 -4.96 117.35 122.23 2kks s TYR 43 Ca 0.20 -3.19 -0.29 0.00 -0.37 0.00 0.00 57.07 53.42 2kks s TYR 43 Cb -0.14 -2.83 -0.05 0.00 -0.40 0.00 0.00 41.96 38.53 2kks s TYR 43 CO 0.08 -0.69 2.05 -2.14 -1.57 0.00 0.00 175.55 173.28 2kks s PRO 44 N -0.67 3.47 0.12 -1.71 0.02 -1.26 -0.86 135.00 134.10 2kks s PRO 44 Ca 0.20 2.07 -0.12 0.00 0.02 0.00 0.00 61.00 63.16 2kks s PRO 44 Cb -0.18 -4.27 -0.06 0.00 0.02 0.00 0.00 34.50 30.00 2kks s PRO 44 CO -0.06 -1.71 0.48 -1.17 -0.33 0.00 0.00 177.00 174.21 2kks s LEU 45 N 6.89 4.34 0.60 -5.54 0.20 -1.17 -4.92 118.68 119.08 2kks s LEU 45 Ca 0.92 0.94 -0.19 0.00 0.69 0.00 0.00 54.13 56.49 2kks s LEU 45 Cb -0.33 -3.14 -0.03 0.00 -0.43 0.00 0.00 46.19 42.25 2kks s LEU 45 CO 0.36 0.13 1.26 0.21 -0.29 0.00 0.00 176.35 178.02 2kks s ASN 46 N -1.75 5.03 -0.82 3.68 3.84 -1.26 -4.41 114.94 119.25 2kks s ASN 46 Ca 0.36 2.53 -0.24 0.00 0.21 0.00 0.00 52.86 55.71 2kks s ASN 46 Cb -0.14 -2.61 0.05 0.00 -0.55 0.00 0.00 41.25 38.00 2kks s ASN 46 CO 0.19 -1.71 1.25 0.21 -2.79 0.00 0.00 177.10 174.25 2kks s ASN 47 N -1.41 6.29 0.28 -4.21 3.04 -1.26 -4.79 114.94 112.88 2kks s ASN 47 Ca 0.78 -0.96 -0.00 0.00 0.04 0.00 0.00 52.86 52.71 2kks s ASN 47 Cb -0.34 -2.52 0.40 0.00 -1.54 0.00 0.00 41.25 37.25 2kks s ASN 47 CO 0.38 -1.61 1.79 -0.07 -3.04 0.00 0.00 177.10 174.55 2kks h LEU 48 N 12.41 0.70-10.62 3.21 -0.00 -1.91 -3.44 115.31 115.66 2kks h LEU 48 Ca -0.11 -0.15 -0.46 0.00 -0.00 0.00 0.00 57.88 57.16 2kks h LEU 48 Cb 1.04 -0.18 0.09 0.00 -0.00 0.00 0.00 40.66 41.60 2kks h LEU 48 CO 1.29 0.76 0.22 -0.62 -0.00 0.00 0.00 178.44 180.08 2kks s ASP 49 N -6.65 4.55 -0.07 -0.43 -1.08 -1.26 -5.00 116.67 106.73 2kks s ASP 49 Ca -0.09 0.28 0.11 0.00 -0.52 0.00 0.00 52.55 52.33 2kks s ASP 49 Cb 0.15 -0.83 0.24 0.00 -1.46 0.00 0.00 42.92 41.03 2kks s ASP 49 CO 0.80 -1.76 1.17 0.00 0.52 0.00 0.00 175.17 175.90 2kks n GLN 50 N -2.99 2.43 -4.07 4.34 10.64 -1.26 -5.01 117.38 121.47 2kks n GLN 50 Ca 0.10 -2.19 -0.35 0.00 -1.83 0.00 0.00 57.00 52.74 2kks n GLN 50 Cb 0.60 -1.36 -0.07 0.00 -0.86 0.00 0.00 30.24 28.55 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 -1.76 5.90 0.01 2.61 0.01 -1.26 -5.01 113.70 114.20 2kks s SER 51 Ca 0.22 0.27 0.26 0.00 1.31 0.00 0.00 55.95 58.01 2kks s SER 51 Cb 0.17 -1.78 0.61 0.00 0.21 0.00 0.00 66.02 65.23 2kks s SER 51 CO 0.05 0.34 1.49 -0.81 0.41 0.00 0.00 173.24 174.72 2kks n PRO 52 N 1.62 0.03 -0.00 12.44 -0.05 -1.26 -3.71 135.00 144.06 2kks n PRO 52 Ca -0.16 0.01 0.10 0.00 -0.05 0.00 0.00 63.50 63.40 2kks n PRO 52 Cb 0.54 -1.52 -0.13 0.00 -0.05 0.00 0.00 33.50 32.33 2kks n PRO 52 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 175.50 175.84 2kks n GLU 53 N -1.56 0.27 -4.45 0.54 4.71 -1.26 -3.77 120.64 115.11 2kks n GLU 53 Ca 0.06 -0.06 -0.20 0.00 -0.01 0.00 0.00 57.16 56.94 2kks n GLU 53 Cb 0.35 -1.49 -0.14 0.00 -1.01 0.00 0.00 31.44 29.14 2kks n GLU 53 CO 0.00 0.00 0.00 -1.01 0.09 0.00 0.00 177.13 176.21 2kks s HIS 54 N -3.14 1.12 0.03 -0.32 3.76 -1.26 -4.83 115.29 110.65 2kks s HIS 54 Ca 0.03 -0.27 0.06 0.00 -0.15 0.00 0.00 55.06 54.73 2kks s HIS 54 Cb 0.15 -0.70 -0.03 0.00 1.11 0.00 0.00 32.58 33.11 2kks s HIS 54 CO 0.87 0.00 -0.15 -0.59 -0.85 0.00 0.00 174.74 174.02 2kks s PHE 55 N -0.53 2.64 -0.05 1.40 -0.71 -1.26 -4.53 117.98 114.94 2kks s PHE 55 Ca 0.03 -0.20 -0.03 0.00 -1.04 0.00 0.00 56.93 55.69 2kks s PHE 55 Cb -0.06 -1.51 0.03 0.00 -1.21 0.00 0.00 43.02 40.27 2kks s PHE 55 CO 0.00 0.27 0.12 -1.12 -1.34 0.00 0.00 175.22 173.15 2kks s SER 56 N -1.37 -0.09 -0.19 1.98 0.01 -1.26 -5.02 113.70 107.76 2kks s SER 56 Ca 0.15 0.24 0.01 0.00 1.31 0.00 0.00 55.95 57.66 2kks s SER 56 Cb -0.11 0.17 0.03 0.00 0.21 0.00 0.00 66.02 66.33 2kks s SER 56 CO 0.05 -0.10 -0.15 -0.04 0.41 0.00 0.00 173.24 173.41 2kks s MET 57 N 0.69 2.50 0.38 12.44 -1.94 -1.26 -3.34 119.30 128.77 2kks s MET 57 Ca -0.05 -0.86 -0.27 0.00 -1.71 0.00 0.00 55.69 52.80 2kks s MET 57 Cb -0.07 -2.49 -0.09 0.00 2.01 0.00 0.00 34.83 34.18 2kks s MET 57 CO -0.03 -0.33 1.28 0.34 -0.01 0.00 0.00 175.02 176.28 2kks s ASP 58 N 1.32 6.49 0.35 3.03 2.15 -1.26 -4.87 116.67 123.88 2kks s ASP 58 Ca 0.01 2.62 0.04 0.00 0.43 0.00 0.00 52.55 55.65 2kks s ASP 58 Cb -0.15 -2.64 0.68 0.00 -0.30 0.00 0.00 42.92 40.52 2kks s ASP 58 CO -0.10 -0.72 1.97 -0.65 -0.17 0.00 0.00 175.17 175.49 2kks h PRO 59 N 2.90 0.80 -0.31 4.34 0.11 -1.99 0.01 132.00 137.85 2kks h PRO 59 Ca -0.49 -0.05 -0.16 0.00 0.11 0.00 0.00 66.00 65.41 2kks h PRO 59 Cb 1.24 -0.18 -0.00 0.00 0.11 0.00 0.00 31.00 32.17 2kks h PRO 59 CO 0.63 0.53 -0.45 0.00 -0.21 0.00 0.00 178.00 178.50 2kks h ARG 60 N 0.82 0.85 -0.89 1.05 3.08 -1.98 0.76 114.38 118.07 2kks h ARG 60 Ca 0.30 -0.50 -0.02 0.00 0.07 0.00 0.00 59.98 59.83 2kks h ARG 60 Cb 0.15 0.04 -0.04 0.00 0.08 0.00 0.00 29.97 30.20 2kks h ARG 60 CO -0.09 1.14 0.49 0.93 -1.07 0.00 0.00 179.97 181.37 2kks h GLU 61 N 0.64 1.25 0.00 0.04 4.39 -1.78 0.18 114.58 119.30 2kks h GLU 61 Ca 0.03 -0.15 -0.00 0.00 0.34 0.00 0.00 59.36 59.59 2kks h GLU 61 Cb 1.05 -0.24 0.00 0.00 -0.10 0.00 0.00 28.75 29.46 2kks h GLU 61 CO 0.10 0.91 -0.00 1.96 -1.16 0.00 0.00 179.01 180.82 2kks h GLN 62 N 1.25 -0.00 -0.87 2.33 4.20 -0.78 -2.18 115.11 119.07 2kks h GLN 62 Ca 0.31 0.00 0.03 0.00 0.06 0.00 0.00 58.65 59.06 2kks h GLN 62 Cb 0.03 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 27.76 2kks h GLN 62 CO -0.05 0.19 0.56 1.25 -0.67 0.00 0.00 178.83 180.11 2kks h LEU 63 N -0.19 0.93 -0.47 1.46 5.85 -0.51 0.29 115.31 122.68 2kks h LEU 63 Ca -0.00 -0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 2kks h LEU 63 Cb 0.19 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 40.99 2kks h LEU 63 CO 0.00 0.64 0.27 0.74 -0.34 0.00 0.00 178.44 179.76 2kks h THR 64 N 1.09 1.15 -0.20 1.05 2.02 -0.91 0.20 112.91 117.31 2kks h THR 64 Ca 0.34 -0.37 -0.07 0.00 0.77 0.00 0.00 66.41 67.09 2kks h THR 64 Cb -0.00 0.55 -0.00 0.00 -1.74 0.00 0.00 68.15 66.95 2kks h THR 64 CO -0.11 0.16 -0.13 0.00 0.37 0.00 0.00 175.52 175.81 2kks h ALA 65 N 1.12 0.29 -0.70 6.16 0.00 -0.67 -2.63 119.26 122.84 2kks h ALA 65 Ca 0.17 -0.31 -0.06 0.00 0.00 0.00 0.00 54.91 54.71 2kks h ALA 65 Cb 0.02 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.71 2kks h ALA 65 CO -0.03 0.15 0.21 0.28 0.00 0.00 0.00 179.25 179.86 2kks h VAL 66 N 0.13 1.26 -0.64 0.00 2.07 -0.34 0.15 116.25 118.88 2kks h VAL 66 Ca 0.04 -0.90 0.02 0.00 0.82 0.00 0.00 66.70 66.68 2kks h VAL 66 Cb 0.64 0.52 -0.04 0.00 -1.52 0.00 0.00 31.29 30.89 2kks h VAL 66 CO 0.04 0.35 0.40 0.50 0.02 0.00 0.00 177.57 178.88 2kks h LYS 67 N 1.03 0.78 -0.26 1.57 3.64 -0.55 0.14 116.57 122.91 2kks h LYS 67 Ca 0.22 -0.05 -0.15 0.00 -1.27 0.00 0.00 60.65 59.40 2kks h LYS 67 Cb 0.32 -0.18 -0.00 0.00 -0.41 0.00 0.00 32.23 31.96 2kks h LYS 67 CO -0.01 0.51 -0.43 0.22 -2.27 0.00 0.00 179.45 177.48 2kks h ASP 68 N 0.80 0.84 -0.06 4.20 3.58 -1.24 -2.34 116.42 122.20 2kks h ASP 68 Ca 0.25 -0.52 0.02 0.00 0.42 0.00 0.00 57.03 57.20 2kks h ASP 68 Cb -0.01 -0.24 -0.02 0.00 1.72 0.00 0.00 39.33 40.78 2kks h ASP 68 CO -0.09 1.20 -0.04 -0.03 -2.88 0.00 0.00 179.24 177.40 2kks h MET 69 N 0.50 -0.04 0.00 0.28 4.05 -0.07 -2.21 114.93 117.45 2kks h MET 69 Ca 0.02 0.00 -0.05 0.00 -0.28 0.00 0.00 59.70 59.40 2kks h MET 69 Cb 1.03 0.01 -0.01 0.00 -0.80 0.00 0.00 31.60 31.83 2kks h MET 69 CO 0.10 -0.03 -0.22 0.07 0.23 0.00 0.00 176.91 177.06 2kks h ARG 70 N -0.04 0.00 -0.82 0.39 -0.00 -0.76 0.31 114.38 113.47 2kks h ARG 70 Ca 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 59.98 60.02 2kks h ARG 70 Cb 0.10 0.00 -0.04 0.00 -0.00 0.00 0.00 29.97 30.03 2kks h ARG 70 CO -0.09 0.22 0.50 -0.22 -0.00 0.00 0.00 179.97 180.38 2kks h LYS 71 N 0.00 1.11 0.00 0.08 3.64 -0.82 -2.67 116.57 117.91 2kks h LYS 71 Ca -0.00 -0.10 0.00 0.00 -1.27 0.00 0.00 60.65 59.28 2kks h LYS 71 Cb 0.90 -0.23 0.00 0.00 -0.41 0.00 0.00 32.23 32.48 2kks h LYS 71 CO 0.03 0.78 -1.07 -1.71 -2.27 0.00 0.00 179.45 175.21 2kks n ASN 72 N -4.46 0.75 0.00 4.20 5.15 -1.12 -4.95 115.26 114.83 2kks n ASN 72 Ca 0.08 0.25 0.00 0.00 -0.60 0.00 0.00 54.58 54.31 2kks n ASN 72 Cb 0.05 0.58 0.00 0.00 -0.53 0.00 0.00 39.78 39.89 2kks n ASN 72 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 2kks n GLY 73 N 1.21 1.77 3.71 8.20 0.00 -1.01 -5.14 105.19 113.93 2kks n GLY 73 Ca -0.00 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.79 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 2.83 0.26 1.61 0.51 0.11 -4.91 118.94 117.34 2kks s TRP 74 Ca 0.00 -0.20 0.10 0.00 -2.12 0.00 0.00 56.10 53.88 2kks s TRP 74 Cb 0.00 -1.29 -0.05 0.00 -0.81 0.00 0.00 33.47 31.31 2kks s TRP 74 CO 0.00 0.57 -0.16 0.14 -0.51 0.00 0.00 176.95 176.99 2kks s VAL 75 N -2.27 2.10 -0.29 4.03 -7.23 0.90 -3.36 120.40 114.28 2kks s VAL 75 Ca 0.32 -2.29 -0.29 0.00 -1.81 0.00 0.00 61.98 57.91 2kks s VAL 75 Cb -0.07 -2.25 0.01 0.00 0.56 0.00 0.00 36.38 34.64 2kks s VAL 75 CO 0.22 -0.45 1.11 -0.32 -0.31 0.00 0.00 175.10 175.35 2kks s MET 76 N -3.59 4.09 0.08 4.82 1.75 -1.26 -1.81 119.30 123.37 2kks s MET 76 Ca 0.27 1.17 0.06 0.00 -1.25 0.00 0.00 55.69 55.95 2kks s MET 76 Cb -0.02 -3.74 -0.23 0.00 2.84 0.00 0.00 34.83 33.68 2kks s MET 76 CO 0.12 -0.88 1.14 -0.07 -0.65 0.00 0.00 175.02 174.68 2kks h LEU 77 N 10.07 0.07 0.00 4.11 3.38 -1.49 -3.49 115.31 127.95 2kks h LEU 77 Ca -0.21 -0.08 0.00 0.00 0.09 0.00 0.00 57.88 57.68 2kks h LEU 77 Cb 1.07 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.79 2kks h LEU 77 CO 1.02 1.07 0.00 0.61 0.09 0.00 0.00 178.44 181.23 2kks n GLY 78 N 1.42 -0.09 3.33 0.83 0.00 -1.25 -3.62 105.19 105.80 2kks n GLY 78 Ca -0.05 -1.37 -0.17 0.00 0.00 0.00 0.00 46.02 44.44 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 1.43 0.10 1.61 4.22 -1.04 -1.37 114.94 115.88 2kks s ASN 79 Ca 0.00 -1.33 -0.00 0.00 -2.14 0.00 0.00 52.86 49.38 2kks s ASN 79 Cb 0.00 0.10 -0.04 0.00 1.28 0.00 0.00 41.25 42.59 2kks s ASN 79 CO 0.00 -0.66 0.00 0.72 -2.04 0.00 0.00 177.10 175.12 2kks s PHE 80 N -3.64 0.79 -0.15 1.54 -0.12 -1.00 -1.26 117.98 114.14 2kks s PHE 80 Ca 0.35 -1.10 -0.19 0.00 -0.05 0.00 0.00 56.93 55.94 2kks s PHE 80 Cb 0.07 -0.48 0.05 0.00 -0.63 0.00 0.00 43.02 42.03 2kks s PHE 80 CO 0.12 -0.38 0.50 -3.38 -0.05 0.00 0.00 175.22 172.03 2kks s HIS 81 N -3.89 -0.52 -0.03 3.49 -3.43 -0.03 -2.88 115.29 108.01 2kks s HIS 81 Ca 0.16 1.20 0.06 0.00 -0.80 0.00 0.00 55.06 55.68 2kks s HIS 81 Cb 0.07 0.20 -0.01 0.00 -1.43 0.00 0.00 32.58 31.41 2kks s HIS 81 CO -0.03 -0.32 -0.21 -1.12 -2.00 0.00 0.00 174.74 171.06 2kks s SER 82 N -0.08 2.52 -0.04 7.38 0.01 -0.47 -2.00 113.70 121.02 2kks s SER 82 Ca -0.03 -0.40 -0.00 0.00 1.31 0.00 0.00 55.95 56.83 2kks s SER 82 Cb -0.03 -0.40 -0.03 0.00 0.21 0.00 0.00 66.02 65.76 2kks s SER 82 CO 0.02 0.24 0.01 -1.00 0.41 0.00 0.00 173.24 172.92 2kks s HIS 83 N -0.37 3.13 -0.16 2.43 3.76 0.16 -2.77 115.29 121.47 2kks s HIS 83 Ca 0.05 0.14 -0.14 0.00 -0.15 0.00 0.00 55.06 54.97 2kks s HIS 83 Cb -0.09 -1.73 -0.09 0.00 1.11 0.00 0.00 32.58 31.77 2kks s HIS 83 CO 0.00 0.47 0.03 -1.00 -0.85 0.00 0.00 174.74 173.39 2kks h PRO 84 N 4.72 0.00 -0.48 8.40 0.14 -1.85 0.26 132.00 143.18 2kks h PRO 84 Ca -0.50 0.00 0.00 0.00 0.14 0.00 0.00 66.00 65.64 2kks h PRO 84 Cb 1.18 0.00 0.00 0.00 0.14 0.00 0.00 31.00 32.32 2kks h PRO 84 CO 0.56 0.40 0.00 0.00 0.14 0.00 0.00 178.00 179.10 2kks n ALA 85 N -3.41 3.22 -2.45 -0.56 0.00 -1.26 -2.10 120.51 113.95 2kks n ALA 85 Ca -0.15 -1.87 -0.09 0.00 0.00 0.00 0.00 53.44 51.33 2kks n ALA 85 Cb 0.39 -0.90 -0.10 0.00 0.00 0.00 0.00 19.45 18.83 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 -2.34 0.30 0.00 0.00 -4.23 -1.26 -4.97 115.64 103.13 2kks s THR 86 Ca 0.47 -1.48 0.00 0.00 -1.18 0.00 0.00 61.69 59.50 2kks s THR 86 Cb 0.34 -1.07 0.00 0.00 1.34 0.00 0.00 72.50 73.11 2kks s THR 86 CO 0.16 -0.76 0.00 -0.81 -0.54 0.00 0.00 174.62 172.67 2kks n PRO 87 N 0.68 0.17 -0.35 3.99 -0.04 -1.26 -4.37 135.00 133.82 2kks n PRO 87 Ca -0.18 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.28 2kks n PRO 87 Cb 0.58 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.04 2kks n PRO 87 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2kks n ALA 88 N -3.00 0.00 -0.49 0.55 0.00 -1.26 -4.78 120.51 111.53 2kks n ALA 88 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2kks n ALA 88 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 2kks n ALA 88 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2kks n ARG 89 N -0.59 -1.36 -2.09 0.00 1.74 -1.26 -4.84 116.66 108.27 2kks n ARG 89 Ca 0.00 1.03 -0.43 0.00 -0.77 0.00 0.00 57.85 57.68 2kks n ARG 89 Cb 0.00 -1.21 -0.03 0.00 -1.02 0.00 0.00 32.46 30.20 2kks n ARG 89 CO 0.00 0.00 0.00 -2.14 -1.52 0.00 0.00 177.63 173.97 2kks s PRO 90 N -4.93 3.62 0.00 5.56 0.02 -1.26 -4.99 135.00 133.02 2kks s PRO 90 Ca 0.00 1.54 0.00 0.00 0.02 0.00 0.00 61.00 62.56 2kks s PRO 90 Cb 0.00 -4.09 0.00 0.00 0.02 0.00 0.00 34.50 30.43 2kks s PRO 90 CO 0.00 -1.51 0.00 0.45 -0.33 0.00 0.00 177.00 175.61 2kks n SER 91 N 9.10 -0.18 -0.03 2.53 2.88 -1.26 -4.54 113.62 122.12 2kks n SER 91 Ca 0.20 -0.87 -0.11 0.00 -1.33 0.00 0.00 58.87 56.77 2kks n SER 91 Cb 0.46 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 63.87 2kks n SER 91 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2kks h ALA 92 N -2.00 0.19 -0.16 -1.46 0.00 -1.99 0.31 119.26 114.15 2kks h ALA 92 Ca 0.00 -0.06 -0.21 0.00 0.00 0.00 0.00 54.91 54.64 2kks h ALA 92 Cb 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 17.74 2kks h ALA 92 CO 0.00 -0.27 -0.72 0.93 0.00 0.00 0.00 179.25 179.19 2kks h GLU 93 N 0.13 0.77 -0.52 0.00 5.08 -1.96 -3.13 114.58 114.95 2kks h GLU 93 Ca 0.05 -0.62 0.03 0.00 -1.00 0.00 0.00 59.36 57.82 2kks h GLU 93 Cb 0.08 0.12 -0.04 0.00 0.50 0.00 0.00 28.75 29.42 2kks h GLU 93 CO -0.01 1.23 0.31 0.22 -1.00 0.00 0.00 179.01 179.76 2kks h ASP 94 N 0.50 0.49 -0.82 1.42 1.82 -1.83 -2.06 116.42 115.94 2kks h ASP 94 Ca -0.05 0.01 0.04 0.00 -0.39 0.00 0.00 57.03 56.65 2kks h ASP 94 Cb 1.35 -0.09 -0.05 0.00 0.68 0.00 0.00 39.33 41.22 2kks h ASP 94 CO 0.15 0.34 0.51 0.50 -1.61 0.00 0.00 179.24 179.14 2kks h LYS 95 N 0.61 0.94 0.00 0.28 1.63 -0.43 -2.24 116.57 117.36 2kks h LYS 95 Ca 0.21 -0.06 0.00 0.00 -0.85 0.00 0.00 60.65 59.96 2kks h LYS 95 Cb 0.04 -0.21 0.00 0.00 -0.60 0.00 0.00 32.23 31.46 2kks h LYS 95 CO -0.10 0.62 0.00 0.00 -3.45 0.00 0.00 179.45 176.52 2kks h ARG 96 N 0.97 0.00 -0.46 1.90 3.08 -1.34 -2.91 114.38 115.62 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 0.08 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.13 2kks h ARG 96 CO -0.14 0.00 0.00 1.28 -1.07 0.00 0.00 179.97 180.04 2kks n LEU 97 N -2.65 1.38 -3.95 3.04 4.77 -0.84 -4.69 117.00 114.07 2kks n LEU 97 Ca 0.03 -0.70 -0.29 0.00 -0.03 0.00 0.00 56.01 55.03 2kks n LEU 97 Cb 0.39 -0.28 -0.16 0.00 -2.33 0.00 0.00 43.42 41.04 2kks n LEU 97 CO 0.29 0.27 -0.45 0.00 -1.33 0.00 0.00 177.39 176.17 2kks s ALA 98 N -1.63 1.73 -0.08 -1.18 0.00 -1.10 -4.98 121.76 114.52 2kks s ALA 98 Ca 0.12 -0.96 0.03 0.00 0.00 0.00 0.00 51.96 51.15 2kks s ALA 98 Cb 0.07 -1.16 -0.04 0.00 0.00 0.00 0.00 23.12 22.00 2kks s ALA 98 CO 0.06 -0.70 0.11 1.19 0.00 0.00 0.00 175.76 176.42 2kks n PHE 99 N 4.79 0.00 -3.85 0.00 3.72 -1.26 -4.92 117.46 115.94 2kks n PHE 99 Ca -0.14 0.00 -0.32 0.00 -0.05 0.00 0.00 57.45 56.94 2kks n PHE 99 Cb 0.48 -0.04 -0.12 0.00 -0.94 0.00 0.00 39.48 38.86 2kks n PHE 99 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05 2kks s ASP 100 N -1.81 4.72 0.00 4.37 -1.08 -1.26 -4.93 116.67 116.68 2kks s ASP 100 Ca 0.00 -3.03 0.07 0.00 -0.52 0.00 0.00 52.55 49.07 2kks s ASP 100 Cb 0.02 -1.73 0.37 0.00 -1.46 0.00 0.00 42.92 40.12 2kks s ASP 100 CO 0.14 -0.27 1.02 -0.81 0.52 0.00 0.00 175.17 175.77 2kks n PRO 101 N 3.15 0.13 0.10 4.34 -0.04 -1.23 -1.91 135.00 139.54 2kks n PRO 101 Ca 0.07 0.16 0.12 0.00 -0.04 0.00 0.00 63.50 63.82 2kks n PRO 101 Cb 0.34 -1.50 0.25 0.00 -0.04 0.00 0.00 33.50 32.55 2kks n PRO 101 CO 0.00 0.00 0.00 0.77 -0.04 0.00 0.00 175.50 176.23 2kks h SER 102 N 0.00 0.00 -1.61 3.54 0.02 -1.92 -3.45 113.55 110.14 2kks h SER 102 Ca 0.00 -0.08 -0.47 0.00 -0.84 0.00 0.00 61.79 60.39 2kks h SER 102 Cb 0.05 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.57 2kks h SER 102 CO 0.00 0.04 -0.37 -0.76 -1.14 0.00 0.00 176.83 174.60 2kks s LEU 103 N -4.70 3.55 -0.13 5.07 1.43 -0.80 -5.08 118.68 118.01 2kks s LEU 103 Ca 0.07 -0.57 -0.03 0.00 -1.03 0.00 0.00 54.13 52.58 2kks s LEU 103 Cb 0.12 -2.28 -0.03 0.00 0.03 0.00 0.00 46.19 44.03 2kks s LEU 103 CO 0.67 -0.58 -0.03 -0.55 0.23 0.00 0.00 176.35 176.09 2kks s SER 104 N -4.15 4.88 -0.45 2.29 0.15 -1.24 -4.55 113.70 110.64 2kks s SER 104 Ca 0.48 -0.06 -0.08 0.00 0.70 0.00 0.00 55.95 56.99 2kks s SER 104 Cb -0.06 -1.64 0.11 0.00 -1.71 0.00 0.00 66.02 62.72 2kks s SER 104 CO 0.29 0.24 0.30 -0.31 1.20 0.00 0.00 173.24 174.96 2kks s TYR 105 N -0.04 3.42 0.13 3.44 2.02 0.47 -2.51 117.35 124.28 2kks s TYR 105 Ca 0.02 -1.86 -0.30 0.00 -0.37 0.00 0.00 57.07 54.56 2kks s TYR 105 Cb -0.13 -3.32 -0.06 0.00 -0.40 0.00 0.00 41.96 38.04 2kks s TYR 105 CO 0.02 -0.96 0.95 -0.51 -1.57 0.00 0.00 175.55 173.49 2kks s LEU 106 N 1.35 4.52 -0.14 -1.29 1.02 -0.39 -1.02 118.68 122.74 2kks s LEU 106 Ca 0.05 1.81 -0.00 0.00 0.02 0.00 0.00 54.13 56.01 2kks s LEU 106 Cb -0.25 -3.58 0.03 0.00 0.02 0.00 0.00 46.19 42.41 2kks s LEU 106 CO -0.01 -0.02 -0.10 -0.63 0.02 0.00 0.00 176.35 175.61 2kks s ILE 107 N -0.21 1.27 -0.10 -0.59 1.01 -0.57 -0.85 121.20 121.16 2kks s ILE 107 Ca 0.46 -0.48 -0.02 0.00 0.00 0.00 0.00 60.65 60.61 2kks s ILE 107 Cb -0.24 -1.26 -0.03 0.00 0.01 0.00 0.00 42.46 40.94 2kks s ILE 107 CO 0.30 0.37 -0.02 -0.63 0.00 0.00 0.00 174.94 174.96 2kks s ILE 108 N 1.60 4.14 -0.25 2.92 1.01 -0.85 -3.14 121.20 126.64 2kks s ILE 108 Ca 0.04 -0.30 -0.05 0.00 0.00 0.00 0.00 60.65 60.34 2kks s ILE 108 Cb -0.13 -2.75 0.00 0.00 0.01 0.00 0.00 42.46 39.59 2kks s ILE 108 CO -0.09 0.58 0.00 -0.55 0.00 0.00 0.00 174.94 174.88 2kks s SER 109 N -0.64 4.64 -0.25 3.58 0.15 -0.31 -0.66 113.70 120.21 2kks s SER 109 Ca 0.10 -0.54 0.12 0.00 0.70 0.00 0.00 55.95 56.33 2kks s SER 109 Cb -0.12 -1.79 0.77 0.00 -1.71 0.00 0.00 66.02 63.17 2kks s SER 109 CO 0.02 -0.09 1.71 -0.11 1.20 0.00 0.00 173.24 175.98 2kks n LEU 110 N 4.81 5.65 0.00 3.45 -0.00 0.90 -2.87 117.00 128.94 2kks n LEU 110 Ca -0.17 -2.89 0.08 0.00 -0.00 0.00 0.00 56.01 53.03 2kks n LEU 110 Cb 0.49 -0.70 0.37 0.00 -0.00 0.00 0.00 43.42 43.58 2kks n LEU 110 CO 0.29 0.66 0.76 0.00 -0.00 0.00 0.00 177.39 179.10 2kks n ALA 111 N 0.41 1.78 -3.17 1.96 0.00 -0.89 -4.19 120.51 116.41 2kks n ALA 111 Ca 0.30 -0.06 -0.04 0.00 0.00 0.00 0.00 53.44 53.64 2kks n ALA 111 Cb 1.21 -1.27 -0.02 0.00 0.00 0.00 0.00 19.45 19.37 2kks n ALA 111 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 2kks s GLU 112 N -2.95 0.84 0.00 0.00 2.12 -1.26 -5.00 118.70 112.44 2kks s GLU 112 Ca 0.09 -0.58 0.19 0.00 0.36 0.00 0.00 54.97 55.03 2kks s GLU 112 Cb 0.11 -0.13 0.98 0.00 0.26 0.00 0.00 34.13 35.35 2kks s GLU 112 CO 0.30 -1.22 1.58 -0.35 -0.54 0.00 0.00 175.26 175.02 2kks n PRO 113 N 4.08 0.32 -0.16 4.30 -0.04 -1.26 -2.71 135.00 139.52 2kks n PRO 113 Ca 0.13 0.09 -0.08 0.00 -0.04 0.00 0.00 63.50 63.60 2kks n PRO 113 Cb 0.54 -1.50 0.07 0.00 -0.04 0.00 0.00 33.50 32.57 2kks n PRO 113 CO 0.00 0.00 0.00 1.96 -0.04 0.00 0.00 175.50 177.42 2kks h GLN 114 N 0.00 0.95 -1.61 0.54 4.20 -1.96 -3.38 115.11 113.85 2kks h GLN 114 Ca 0.00 -0.31 -0.33 0.00 0.06 0.00 0.00 58.65 58.07 2kks h GLN 114 Cb 0.15 -0.08 -0.26 0.00 0.30 0.00 0.00 27.48 27.59 2kks h GLN 114 CO 0.00 0.97 -0.69 0.15 -0.67 0.00 0.00 178.83 178.58 2kks s LYS 115 N -4.92 0.96 0.30 1.46 1.02 -1.10 -5.14 119.74 112.32 2kks s LYS 115 Ca -0.11 -1.40 -0.30 0.00 0.02 0.00 0.00 55.97 54.18 2kks s LYS 115 Cb 0.14 -0.62 -0.11 0.00 -0.52 0.00 0.00 37.83 36.71 2kks s LYS 115 CO 0.84 -1.33 1.57 -1.25 -0.92 0.00 0.00 175.35 174.26 2kks s PRO 116 N 0.67 4.13 -0.25 -1.68 0.04 -1.14 -4.91 135.00 131.85 2kks s PRO 116 Ca 0.29 2.57 -0.29 0.00 0.04 0.00 0.00 61.00 63.61 2kks s PRO 116 Cb -0.00 -3.02 0.01 0.00 0.04 0.00 0.00 34.50 31.53 2kks s PRO 116 CO -0.10 -0.61 1.05 0.08 0.04 0.00 0.00 177.00 177.46 2kks s VAL 117 N -0.19 4.63 -0.20 -0.36 1.01 -1.14 -4.88 120.40 119.27 2kks s VAL 117 Ca 0.61 1.94 0.00 0.00 0.00 0.00 0.00 61.98 64.54 2kks s VAL 117 Cb -0.47 -4.33 0.02 0.00 0.00 0.00 0.00 36.38 31.59 2kks s VAL 117 CO 0.50 -0.26 -0.15 0.00 0.00 0.00 0.00 175.10 175.19 2kks s LYS 119 N 1.31 0.99 -0.23 0.00 1.02 -1.19 -4.83 119.74 116.82 2kks s LYS 119 Ca 0.04 -1.34 -0.03 0.00 0.02 0.00 0.00 55.97 54.65 2kks s LYS 119 Cb -0.14 0.29 0.00 0.00 -0.52 0.00 0.00 37.83 37.46 2kks s LYS 119 CO -0.10 -0.31 -0.05 -1.12 -0.92 0.00 0.00 175.35 172.86 2kks s SER 120 N -3.02 4.29 -0.17 2.83 0.01 -1.24 -1.52 113.70 114.89 2kks s SER 120 Ca 0.21 -0.53 -0.04 0.00 1.31 0.00 0.00 55.95 56.90 2kks s SER 120 Cb 0.06 -1.72 -0.03 0.00 0.21 0.00 0.00 66.02 64.54 2kks s SER 120 CO 0.01 -0.05 -0.02 -0.36 0.41 0.00 0.00 173.24 173.22 2kks s PHE 121 N 1.44 3.06 -0.47 2.43 0.08 -0.19 -0.43 117.98 123.88 2kks s PHE 121 Ca 0.04 -0.27 -0.18 0.00 0.12 0.00 0.00 56.93 56.64 2kks s PHE 121 Cb -0.15 -1.99 0.05 0.00 -0.57 0.00 0.00 43.02 40.36 2kks s PHE 121 CO -0.04 -0.04 0.55 -0.51 -0.10 0.00 0.00 175.22 175.08 2kks s LEU 122 N 0.45 5.00 -0.49 -0.37 1.02 0.12 -0.40 118.68 124.01 2kks s LEU 122 Ca -0.02 -0.87 -0.22 0.00 0.02 0.00 0.00 54.13 53.04 2kks s LEU 122 Cb -0.14 -2.42 0.04 0.00 0.02 0.00 0.00 46.19 43.69 2kks s LEU 122 CO 0.02 -0.77 0.78 -0.63 0.02 0.00 0.00 176.35 175.77 2kks s ILE 123 N 2.38 4.64 0.22 -0.59 1.01 -1.26 -0.48 121.20 127.12 2kks s ILE 123 Ca 0.13 0.12 0.02 0.00 0.00 0.00 0.00 60.65 60.93 2kks s ILE 123 Cb -0.19 -4.37 0.04 0.00 0.01 0.00 0.00 42.46 37.95 2kks s ILE 123 CO 0.12 -0.85 0.30 0.29 0.00 0.00 0.00 174.94 174.80 2kks n LYS 124 N 6.77 0.68 0.16 2.79 4.76 0.12 -3.56 118.16 129.87 2kks n LYS 124 Ca -0.00 -1.01 -0.14 0.00 -2.87 0.00 0.00 58.31 54.29 2kks n LYS 124 Cb 0.47 -0.14 -0.08 0.00 -1.84 0.00 0.00 35.03 33.45 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 -0.39 -0.21 1.97 1.63 -1.96 -3.30 116.57 114.31 2kks h LYS 125 Ca -0.10 0.03 -0.18 0.00 -0.85 0.00 0.00 60.65 59.55 2kks h LYS 125 Cb 0.42 0.09 -0.00 0.00 -0.60 0.00 0.00 32.23 32.14 2kks h LYS 125 CO 0.13 -0.09 -0.59 -0.44 -3.45 0.00 0.00 179.45 175.01 2kks h ASP 126 N -0.70 0.75 -0.03 4.20 5.19 -2.01 -3.49 116.42 120.35 2kks h ASP 126 Ca -0.04 -0.42 0.00 0.00 -0.62 0.00 0.00 57.03 55.95 2kks h ASP 126 Cb 0.48 -0.22 0.00 0.00 0.18 0.00 0.00 39.33 39.77 2kks h ASP 126 CO 0.07 1.17 0.00 0.61 -3.12 0.00 0.00 179.24 177.97 2kks n GLY 127 N 0.36 0.57 3.67 2.75 0.00 -1.25 -5.15 105.19 106.13 2kks n GLY 127 Ca -0.04 -0.74 -0.35 0.00 0.00 0.00 0.00 46.02 44.89 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 -2.04 4.39 -0.12 1.61 0.11 -1.26 0.12 120.40 123.20 2kks s VAL 128 Ca 0.00 -0.21 0.03 0.00 -2.93 0.00 0.00 61.98 58.87 2kks s VAL 128 Cb 0.00 -2.87 0.01 0.00 -1.53 0.00 0.00 36.38 31.99 2kks s VAL 128 CO 0.00 0.58 -0.21 -0.62 -3.33 0.00 0.00 175.10 171.52 2kks s ASP 129 N -0.63 2.98 -0.04 3.54 2.15 0.37 -4.96 116.67 120.09 2kks s ASP 129 Ca 0.10 -0.56 -0.22 0.00 0.43 0.00 0.00 52.55 52.31 2kks s ASP 129 Cb -0.12 -1.37 -0.05 0.00 -0.30 0.00 0.00 42.92 41.08 2kks s ASP 129 CO 0.02 0.09 0.63 -1.83 -0.17 0.00 0.00 175.17 173.91 2kks s GLU 130 N 0.71 4.38 0.32 4.34 -1.05 -1.26 0.12 118.70 126.27 2kks s GLU 130 Ca -0.10 0.77 0.08 0.00 -0.15 0.00 0.00 54.97 55.57 2kks s GLU 130 Cb -0.16 -3.40 -0.04 0.00 -0.44 0.00 0.00 34.13 30.09 2kks s GLU 130 CO 0.01 0.21 0.14 -2.00 0.95 0.00 0.00 175.26 174.57 2kks s GLU 131 N 0.33 2.43 -0.07 -4.83 2.12 0.42 -4.96 118.70 114.13 2kks s GLU 131 Ca 0.33 -1.48 -0.01 0.00 0.36 0.00 0.00 54.97 54.17 2kks s GLU 131 Cb -0.18 -2.22 -0.03 0.00 0.26 0.00 0.00 34.13 31.96 2kks s GLU 131 CO 0.17 0.16 -0.00 -2.00 -0.54 0.00 0.00 175.26 173.05 2kks s GLU 132 N -3.84 2.94 -0.18 4.30 2.12 -1.26 -3.68 118.70 119.09 2kks s GLU 132 Ca 0.37 -0.45 -0.08 0.00 0.36 0.00 0.00 54.97 55.17 2kks s GLU 132 Cb -0.04 -2.76 -0.04 0.00 0.26 0.00 0.00 34.13 31.55 2kks s GLU 132 CO 0.23 0.69 0.08 0.42 -0.54 0.00 0.00 175.26 176.14 2kks s ILE 133 N -0.92 4.97 -0.26 -3.70 1.01 -1.26 -3.39 121.20 117.66 2kks s ILE 133 Ca 0.14 0.03 -0.10 0.00 0.00 0.00 0.00 60.65 60.72 2kks s ILE 133 Cb -0.11 -3.24 -0.05 0.00 0.01 0.00 0.00 42.46 39.06 2kks s ILE 133 CO 0.04 0.46 0.16 -0.63 0.00 0.00 0.00 174.94 174.97 2kks s ILE 134 N 0.31 5.25 -0.15 2.92 1.09 -0.68 -5.01 121.20 124.93 2kks s ILE 134 Ca 0.05 0.14 -0.06 0.00 -1.10 0.00 0.00 60.65 59.69 2kks s ILE 134 Cb -0.12 -3.47 -0.04 0.00 -1.06 0.00 0.00 42.46 37.77 2kks s ILE 134 CO -0.00 0.30 0.05 -0.76 -0.10 0.00 0.00 174.94 174.43 2kks s LEU 135 N 1.40 3.78 0.14 2.97 1.43 -1.25 -2.03 118.68 125.11 2kks s LEU 135 Ca 0.07 0.13 0.09 0.00 -1.03 0.00 0.00 54.13 53.38 2kks s LEU 135 Cb -0.15 -1.92 -0.04 0.00 0.03 0.00 0.00 46.19 44.11 2kks s LEU 135 CO 0.07 0.26 -0.13 -0.54 0.23 0.00 0.00 176.35 176.24 2kks s LYS 136 N -0.14 1.97 0.25 1.70 3.01 -1.07 -4.95 119.74 120.51 2kks s LYS 136 Ca 0.06 -1.19 0.14 0.00 -1.01 0.00 0.00 55.97 53.98 2kks s LYS 136 Cb -0.12 -2.17 0.03 0.00 -1.01 0.00 0.00 37.83 34.56 2kks s LYS 136 CO 0.01 0.47 1.39 0.93 0.51 0.00 0.00 175.35 178.66 2kks h GLU 137 N 3.35 0.00 -6.42 1.68 3.07 -1.95 0.55 114.58 114.86 2kks h GLU 137 Ca -0.48 0.00 -0.62 0.00 -0.50 0.00 0.00 59.36 57.76 2kks h GLU 137 Cb 1.18 0.00 -0.14 0.00 -0.84 0.00 0.00 28.75 28.95 2kks h GLU 137 CO 0.51 0.53 -0.72 -2.00 -1.40 0.00 0.00 179.01 175.92 2kks s GLU 138 N -2.94 2.02 0.72 2.33 2.12 -1.26 -4.55 118.70 117.14 2kks s GLU 138 Ca 0.03 -1.33 -0.16 0.00 0.36 0.00 0.00 54.97 53.88 2kks s GLU 138 Cb 0.08 -2.12 0.03 0.00 0.26 0.00 0.00 34.13 32.38 2kks s GLU 138 CO 0.76 0.42 1.24 -0.51 -0.54 0.00 0.00 175.26 176.63 2kks s LEU 139 N -2.93 3.37 0.62 2.70 1.43 -1.26 -4.84 118.68 117.76 2kks s LEU 139 Ca 0.25 2.46 -0.18 0.00 -1.03 0.00 0.00 54.13 55.64 2kks s LEU 139 Cb -0.08 -4.60 -0.02 0.00 0.03 0.00 0.00 46.19 41.52 2kks s LEU 139 CO 0.15 -2.28 1.21 -1.61 0.23 0.00 0.00 176.35 174.05 2kks s GLU 140 N -3.76 2.81 -0.81 1.70 0.41 -1.26 -4.84 118.70 112.95 2kks s GLU 140 Ca 0.77 1.80 -0.25 0.00 -0.41 0.00 0.00 54.97 56.88 2kks s GLU 140 Cb -0.32 -1.91 -0.00 0.00 -1.78 0.00 0.00 34.13 30.11 2kks s GLU 140 CO 0.44 -1.32 1.67 -1.01 -0.49 0.00 0.00 175.26 174.55 2kks s HIS 141 N -1.69 2.03 -0.22 1.61 3.76 -1.26 -4.94 115.29 114.58 2kks s HIS 141 Ca 0.77 0.20 -0.29 0.00 -0.15 0.00 0.00 55.06 55.58 2kks s HIS 141 Cb -0.30 -4.33 0.01 0.00 1.11 0.00 0.00 32.58 29.07 2kks s HIS 141 CO 0.36 -2.02 1.04 -1.01 -0.85 0.00 0.00 174.74 172.26 2kks s HIS 142 N 7.72 3.35 -0.06 1.40 3.76 -1.26 -4.98 115.29 125.21 2kks s HIS 142 Ca 0.56 1.48 -0.29 0.00 -0.15 0.00 0.00 55.06 56.65 2kks s HIS 142 Cb -0.07 -3.27 -0.07 0.00 1.11 0.00 0.00 32.58 30.29 2kks s HIS 142 CO 0.07 -0.47 1.86 -1.01 -0.85 0.00 0.00 174.74 174.34 2kks s HIS 143 N 3.11 1.57 -0.12 1.40 3.76 -1.26 -3.96 115.29 119.80 2kks s HIS 143 Ca 0.44 -0.00 -0.03 0.00 -0.15 0.00 0.00 55.06 55.32 2kks s HIS 143 Cb -0.15 -4.07 0.01 0.00 1.11 0.00 0.00 32.58 29.48 2kks s HIS 143 CO 0.07 -4.52 0.06 0.72 -0.85 0.00 0.00 174.74 170.22 2kks n HIS 144 N 8.12 -2.04 0.10 1.40 8.25 -1.26 -4.97 115.22 124.82 2kks n HIS 144 Ca 0.20 1.06 -0.16 0.00 -0.26 0.00 0.00 57.72 58.57 2kks n HIS 144 Cb 0.43 -2.68 -0.11 0.00 1.12 0.00 0.00 29.99 28.74 2kks n HIS 144 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 2kks h HIS 145 N 1.72 0.55 0.00 4.41 2.76 -2.02 -3.55 115.15 119.01 2kks h HIS 145 Ca -0.15 -0.37 0.00 0.00 -2.20 0.00 0.00 60.37 57.65 2kks h HIS 145 Cb 0.33 -0.03 0.00 0.00 1.55 0.00 0.00 27.41 29.26 2kks h HIS 145 CO 0.00 1.26 0.00 1.58 -1.30 0.00 0.00 177.93 179.47