#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 2.91 -0.07 3.17 2.07 -1.16 -3.88 121.20 124.25 2kks s ILE 2 Ca 0.00 -0.73 0.04 0.00 -1.41 0.00 0.00 60.65 58.55 2kks s ILE 2 Cb 0.00 -2.19 -0.00 0.00 0.13 0.00 0.00 42.46 40.40 2kks s ILE 2 CO 0.00 0.55 -0.20 -0.89 -1.91 0.00 0.00 174.94 172.49 2kks s THR 3 N 0.04 1.67 0.13 4.00 2.01 -1.25 -0.86 115.64 121.37 2kks s THR 3 Ca -0.05 -0.82 -0.05 0.00 0.31 0.00 0.00 61.69 61.08 2kks s THR 3 Cb -0.15 -1.44 -0.03 0.00 0.01 0.00 0.00 72.50 70.89 2kks s THR 3 CO 0.05 0.47 0.14 -1.48 -0.69 0.00 0.00 174.62 173.10 2kks s LEU 4 N 0.22 1.56 0.44 4.42 0.05 -0.21 -1.30 118.68 123.87 2kks s LEU 4 Ca -0.11 -1.00 0.04 0.00 0.05 0.00 0.00 54.13 53.11 2kks s LEU 4 Cb -0.15 0.67 0.01 0.00 -2.05 0.00 0.00 46.19 44.67 2kks s LEU 4 CO 0.05 -0.77 0.63 0.42 -0.55 0.00 0.00 176.35 176.13 2kks s THR 5 N -3.98 3.41 0.37 5.48 -4.23 -1.26 -0.33 115.64 115.10 2kks s THR 5 Ca 0.17 -0.78 0.05 0.00 -1.18 0.00 0.00 61.69 59.95 2kks s THR 5 Cb 0.06 -3.22 0.22 0.00 1.34 0.00 0.00 72.50 70.91 2kks s THR 5 CO -0.02 -0.12 1.98 0.11 -0.54 0.00 0.00 174.62 176.03 2kks h LYS 6 N 0.48 0.60 -0.18 3.99 1.57 -1.77 0.36 116.57 121.63 2kks h LYS 6 Ca -0.43 -0.07 0.02 0.00 -1.87 0.00 0.00 60.65 58.30 2kks h LYS 6 Cb 1.27 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 33.44 2kks h LYS 6 CO 0.52 0.48 0.04 -0.22 -0.57 0.00 0.00 179.45 179.69 2kks h LYS 7 N 0.61 0.11 -0.72 3.15 3.64 -1.88 0.45 116.57 121.93 2kks h LYS 7 Ca 0.15 -0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.50 2kks h LYS 7 Cb 0.08 -0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 31.84 2kks h LYS 7 CO -0.02 0.07 0.35 1.96 -2.27 0.00 0.00 179.45 179.54 2kks h GLN 8 N 0.11 1.03 -0.29 1.90 1.08 -1.75 0.37 115.11 117.57 2kks h GLN 8 Ca 0.08 -0.15 0.02 0.00 -1.45 0.00 0.00 58.65 57.14 2kks h GLN 8 Cb 0.07 -0.19 -0.02 0.00 -0.05 0.00 0.00 27.48 27.29 2kks h GLN 8 CO -0.10 0.81 0.15 1.98 -0.95 0.00 0.00 178.83 180.72 2kks h MET 9 N 1.00 0.31 -0.89 1.46 4.05 -0.59 0.03 114.93 120.31 2kks h MET 9 Ca 0.25 -0.02 -0.01 0.00 -0.28 0.00 0.00 59.70 59.64 2kks h MET 9 Cb 0.12 -0.07 -0.04 0.00 -0.80 0.00 0.00 31.60 30.80 2kks h MET 9 CO -0.03 0.21 0.51 0.93 0.23 0.00 0.00 176.91 178.75 2kks h GLU 10 N 0.32 1.23 -0.62 0.39 4.39 0.45 0.35 114.58 121.09 2kks h GLU 10 Ca 0.12 -0.13 -0.04 0.00 0.34 0.00 0.00 59.36 59.64 2kks h GLU 10 Cb 0.02 -0.25 -0.03 0.00 -0.10 0.00 0.00 28.75 28.40 2kks h GLU 10 CO -0.07 0.89 0.23 0.93 -1.16 0.00 0.00 179.01 179.82 2kks h GLU 11 N 1.24 0.94 -0.21 2.33 5.08 0.14 0.34 114.58 124.43 2kks h GLU 11 Ca 0.32 -0.18 -0.08 0.00 -1.00 0.00 0.00 59.36 58.42 2kks h GLU 11 Cb -0.00 -0.15 -0.00 0.00 0.50 0.00 0.00 28.75 29.10 2kks h GLU 11 CO -0.05 0.81 -0.17 0.52 -1.00 0.00 0.00 179.01 179.12 2kks h MET 12 N 0.87 0.49 -0.87 2.33 2.86 -0.57 -2.41 114.93 117.63 2kks h MET 12 Ca 0.20 -0.24 0.00 0.00 -2.06 0.00 0.00 59.70 57.60 2kks h MET 12 Cb 0.24 0.00 -0.04 0.00 0.06 0.00 0.00 31.60 31.86 2kks h MET 12 CO -0.01 0.81 0.55 -0.07 1.06 0.00 0.00 176.91 179.25 2kks h LEU 13 N 0.18 1.03 -0.47 1.22 3.38 -0.14 -0.53 115.31 119.98 2kks h LEU 13 Ca 0.04 -0.05 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 2kks h LEU 13 Cb 0.70 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 41.17 2kks h LEU 13 CO 0.04 0.77 0.25 0.00 0.09 0.00 0.00 178.44 179.60 2kks h ALA 14 N 1.30 0.60 -0.68 1.53 0.00 -0.28 -0.55 119.26 121.18 2kks h ALA 14 Ca 0.32 -0.09 -0.04 0.00 0.00 0.00 0.00 54.91 55.10 2kks h ALA 14 Cb -0.09 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.48 2kks h ALA 14 CO -0.06 0.13 0.28 1.25 0.00 0.00 0.00 179.25 180.85 2kks h HIS 15 N 0.62 1.03 0.20 0.00 -0.00 -1.00 0.68 115.15 116.68 2kks h HIS 15 Ca 0.16 -0.08 -0.01 0.00 -0.00 0.00 0.00 60.37 60.45 2kks h HIS 15 Cb 0.06 -0.31 -0.00 0.00 -0.00 0.00 0.00 27.41 27.16 2kks h HIS 15 CO -0.02 0.80 -0.12 0.00 -0.00 0.00 0.00 177.93 178.59 2kks h ALA 16 N 1.13 -0.30 -0.14 5.26 0.00 -0.74 -1.21 119.26 123.26 2kks h ALA 16 Ca 0.23 -0.06 -0.08 0.00 0.00 0.00 0.00 54.91 55.00 2kks h ALA 16 Cb 0.20 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 2kks h ALA 16 CO -0.02 -0.67 -0.28 0.00 0.00 0.00 0.00 179.25 178.27 2kks h ARG 17 N -0.31 0.26 -0.63 0.00 3.08 -0.97 -2.43 114.38 113.38 2kks h ARG 17 Ca -0.02 -0.09 -0.06 0.00 0.07 0.00 0.00 59.98 59.88 2kks h ARG 17 Cb 0.26 -0.02 -0.03 0.00 0.08 0.00 0.00 29.97 30.26 2kks h ARG 17 CO 0.02 0.53 0.17 0.37 -1.07 0.00 0.00 179.97 179.99 2kks h GLN 18 N 0.23 1.00 -0.66 0.04 4.15 -0.62 -3.14 115.11 116.12 2kks h GLN 18 Ca 0.03 -0.23 0.00 0.00 0.77 0.00 0.00 58.65 59.22 2kks h GLN 18 Cb 0.62 -0.14 0.00 0.00 0.21 0.00 0.00 27.48 28.18 2kks h GLN 18 CO 0.05 0.90 0.00 0.00 -1.93 0.00 0.00 178.83 177.84 2kks n ALA 19 N -2.42 2.98 -1.74 3.38 0.00 -0.48 -4.97 120.51 117.26 2kks n ALA 19 Ca 0.04 -1.44 -0.37 0.00 0.00 0.00 0.00 53.44 51.67 2kks n ALA 19 Cb 0.24 -1.02 0.05 0.00 0.00 0.00 0.00 19.45 18.72 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 -1.65 3.67 -0.35 0.00 1.43 -0.94 -0.88 118.68 119.95 2kks s LEU 20 Ca 0.48 2.57 0.01 0.00 -1.03 0.00 0.00 54.13 56.16 2kks s LEU 20 Cb 0.30 -4.54 0.38 0.00 0.03 0.00 0.00 46.19 42.36 2kks s LEU 20 CO 0.24 -1.77 1.77 -0.81 0.23 0.00 0.00 176.35 176.02 2kks n PRO 21 N -1.60 1.93 -0.97 1.29 -0.04 -1.26 -5.09 135.00 129.26 2kks n PRO 21 Ca 0.14 -2.02 -0.12 0.00 -0.04 0.00 0.00 63.50 61.45 2kks n PRO 21 Cb 0.48 -1.79 0.08 0.00 -0.04 0.00 0.00 33.50 32.23 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 -0.37 0.16 0.09 3.54 5.03 -0.06 -4.52 115.26 119.13 2kks n ASN 22 Ca 0.40 -1.27 0.09 0.00 0.87 0.00 0.00 54.58 54.67 2kks n ASN 22 Cb 1.00 -0.42 -0.02 0.00 -1.02 0.00 0.00 39.78 39.32 2kks n ASN 22 CO 0.00 0.00 0.00 -1.84 -1.83 0.00 0.00 177.26 173.59 2kks n GLU 23 N -2.16 0.61 -2.50 3.52 -0.00 -1.26 -4.65 120.64 114.20 2kks n GLU 23 Ca 0.07 0.14 -0.05 0.00 -0.00 0.00 0.00 57.16 57.32 2kks n GLU 23 Cb 0.26 -1.82 -0.05 0.00 -0.00 0.00 0.00 31.44 29.83 2kks n GLU 23 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 2kks n ALA 24 N -2.22 -3.66 -2.49 -1.84 0.00 -1.26 -0.20 120.51 108.83 2kks n ALA 24 Ca -0.02 2.28 -0.24 0.00 0.00 0.00 0.00 53.44 55.46 2kks n ALA 24 Cb 0.61 -4.45 -0.07 0.00 0.00 0.00 0.00 19.45 15.53 2kks n ALA 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kks n GLY 26 N -1.12 1.33 3.34 0.00 0.00 -1.09 -2.28 105.19 105.38 2kks n GLY 26 Ca -0.03 -0.58 -0.23 0.00 0.00 0.00 0.00 46.02 45.19 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 2.42 -0.06 0.99 1.43 0.16 -3.55 118.68 120.07 2kks s LEU 27 Ca 0.00 -0.84 0.03 0.00 -1.03 0.00 0.00 54.13 52.29 2kks s LEU 27 Cb 0.00 -0.87 -0.02 0.00 0.03 0.00 0.00 46.19 45.33 2kks s LEU 27 CO 0.00 -0.01 -0.15 -0.76 0.23 0.00 0.00 176.35 175.67 2kks s LEU 28 N -2.58 2.71 0.13 1.79 1.43 -0.09 -0.93 118.68 121.14 2kks s LEU 28 Ca 0.15 -0.22 0.04 0.00 -1.03 0.00 0.00 54.13 53.07 2kks s LEU 28 Cb -0.06 -1.55 -0.04 0.00 0.03 0.00 0.00 46.19 44.56 2kks s LEU 28 CO 0.07 0.32 -0.10 -0.83 0.23 0.00 0.00 176.35 176.04 2kks s GLY 29 N -0.58 0.98 0.00 -3.19 0.00 -0.05 0.02 107.32 104.50 2kks s GLY 29 Ca 0.08 -1.39 0.00 0.00 0.00 0.00 0.00 44.72 43.41 2kks s GLY 29 CO 0.01 -1.48 0.00 0.61 0.00 0.00 0.00 173.10 172.24 2kks n GLY 30 N 0.05 -0.55 3.41 0.20 0.00 -0.18 -1.15 105.19 106.97 2kks n GLY 30 Ca -0.12 -0.60 -0.33 0.00 0.00 0.00 0.00 46.02 44.97 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 -1.69 3.33 -0.18 1.61 0.52 -0.71 -0.87 118.95 120.97 2kks s ARG 31 Ca 0.00 -0.65 -0.00 0.00 -0.52 0.00 0.00 55.73 54.56 2kks s ARG 31 Cb 0.00 -2.65 0.01 0.00 0.52 0.00 0.00 34.95 32.82 2kks s ARG 31 CO 0.00 0.28 -0.16 0.50 0.02 0.00 0.00 175.30 175.94 2kks s ARG 32 N 0.20 3.13 -0.04 3.54 3.52 -1.26 -0.51 118.95 127.53 2kks s ARG 32 Ca -0.07 -0.77 0.02 0.00 -0.13 0.00 0.00 55.73 54.79 2kks s ARG 32 Cb -0.15 -2.67 0.01 0.00 -1.56 0.00 0.00 34.95 30.58 2kks s ARG 32 CO 0.05 -0.14 -0.10 0.34 -0.81 0.00 0.00 175.30 174.64 2kks s ASP 33 N 1.19 1.34 0.75 -2.12 2.15 0.75 -4.92 116.67 115.80 2kks s ASP 33 Ca 0.02 -0.21 0.00 0.00 0.43 0.00 0.00 52.55 52.79 2kks s ASP 33 Cb -0.14 -0.45 0.00 0.00 -0.30 0.00 0.00 42.92 42.03 2kks s ASP 33 CO -0.07 0.05 0.00 0.61 -0.17 0.00 0.00 175.17 175.59 2kks n GLY 34 N 3.48 1.27 0.00 2.66 0.00 -1.26 -1.58 105.19 109.75 2kks n GLY 34 Ca -0.20 0.23 0.00 0.00 0.00 0.00 0.00 46.02 46.04 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 8.35 0.16 -4.78 1.61 2.03 -1.26 -5.09 116.55 117.57 2kks n ASP 35 Ca 0.00 -0.52 -0.36 0.00 0.52 0.00 0.00 54.79 54.43 2kks n ASP 35 Cb 0.00 0.24 -0.04 0.00 -0.72 0.00 0.00 41.12 40.60 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 -0.24 6.67 -0.10 1.67 1.01 -0.62 -4.98 116.67 120.09 2kks s ASP 36 Ca 0.00 2.05 -0.00 0.00 0.71 0.00 0.00 52.55 55.30 2kks s ASP 36 Cb 0.00 -2.58 0.02 0.00 1.01 0.00 0.00 42.92 41.37 2kks s ASP 36 CO 0.00 -0.55 -0.07 0.00 0.21 0.00 0.00 175.17 174.76 2kks s ARG 37 N -2.58 1.37 -0.12 8.23 1.04 -1.25 -0.18 118.95 125.46 2kks s ARG 37 Ca 0.59 -0.21 0.00 0.00 -1.04 0.00 0.00 55.73 55.08 2kks s ARG 37 Cb -0.22 -1.44 -0.02 0.00 -2.04 0.00 0.00 34.95 31.24 2kks s ARG 37 CO 0.27 -0.23 -0.13 -1.58 -0.04 0.00 0.00 175.30 173.59 2kks s TRP 38 N 1.60 2.79 -0.40 5.89 0.51 0.33 -3.91 118.94 125.75 2kks s TRP 38 Ca 0.02 -0.58 -0.25 0.00 -2.12 0.00 0.00 56.10 53.18 2kks s TRP 38 Cb -0.13 -1.81 0.02 0.00 -0.81 0.00 0.00 33.47 30.74 2kks s TRP 38 CO -0.06 -0.16 0.87 0.08 -0.51 0.00 0.00 176.95 177.17 2kks s VAL 39 N 0.20 4.60 -0.25 4.03 1.01 -0.42 -1.73 120.40 127.84 2kks s VAL 39 Ca -0.08 0.89 0.02 0.00 0.00 0.00 0.00 61.98 62.81 2kks s VAL 39 Cb -0.15 -4.33 0.03 0.00 0.00 0.00 0.00 36.38 31.93 2kks s VAL 39 CO 0.05 -0.62 0.69 -0.62 0.00 0.00 0.00 175.10 174.60 2kks n GLU 40 N 6.79 0.25 -3.72 2.72 1.02 -0.74 -4.41 120.64 122.54 2kks n GLU 40 Ca 0.05 -0.88 -0.12 0.00 -0.02 0.00 0.00 57.16 56.19 2kks n GLU 40 Cb 0.48 -1.04 -0.10 0.00 -0.02 0.00 0.00 31.44 30.75 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 -0.39 0.43 -0.09 3.49 6.06 -0.30 -4.93 118.95 123.22 2kks s ARG 41 Ca 0.03 0.64 -0.01 0.00 -2.50 0.00 0.00 55.73 53.89 2kks s ARG 41 Cb 0.02 0.13 -0.03 0.00 0.06 0.00 0.00 34.95 35.13 2kks s ARG 41 CO 0.03 -0.09 -0.06 0.08 -2.50 0.00 0.00 175.30 172.76 2kks s VAL 42 N 0.65 3.78 -0.42 7.11 1.01 -1.26 -0.87 120.40 130.40 2kks s VAL 42 Ca -0.04 -0.44 0.02 0.00 0.00 0.00 0.00 61.98 61.53 2kks s VAL 42 Cb -0.05 -2.58 0.13 0.00 0.00 0.00 0.00 36.38 33.89 2kks s VAL 42 CO -0.04 0.57 0.23 -0.47 0.00 0.00 0.00 175.10 175.39 2kks s TYR 43 N -0.49 1.81 0.06 5.22 5.04 -0.11 -4.97 117.35 123.91 2kks s TYR 43 Ca 0.07 -2.30 -0.30 0.00 -2.44 0.00 0.00 57.07 52.10 2kks s TYR 43 Cb -0.12 -1.76 -0.09 0.00 0.35 0.00 0.00 41.96 40.34 2kks s TYR 43 CO 0.02 -0.79 1.79 -2.14 -1.34 0.00 0.00 175.55 173.09 2kks s PRO 44 N 0.48 4.16 0.00 4.97 0.02 -1.26 0.38 135.00 143.75 2kks s PRO 44 Ca 0.17 2.46 0.00 0.00 0.02 0.00 0.00 61.00 63.66 2kks s PRO 44 Cb -0.24 -3.80 0.00 0.00 0.02 0.00 0.00 34.50 30.47 2kks s PRO 44 CO 0.00 -0.84 0.00 1.28 -0.33 0.00 0.00 177.00 177.11 2kks n LEU 45 N 6.36 0.00 -4.71 -5.54 7.99 -0.96 -4.89 117.00 115.25 2kks n LEU 45 Ca 0.18 0.00 -0.31 0.00 -0.01 0.00 0.00 56.01 55.86 2kks n LEU 45 Cb 0.40 0.00 -0.08 0.00 -0.11 0.00 0.00 43.42 43.63 2kks n LEU 45 CO 0.65 -0.17 -0.31 0.21 -1.51 0.00 0.00 177.39 176.26 2kks s ASN 46 N -0.95 5.22 -0.27 -1.43 2.47 -1.26 -4.58 114.94 114.14 2kks s ASN 46 Ca 0.00 -0.06 -0.09 0.00 0.42 0.00 0.00 52.86 53.13 2kks s ASN 46 Cb 0.00 -1.34 -0.03 0.00 -1.45 0.00 0.00 41.25 38.43 2kks s ASN 46 CO 0.00 0.22 0.12 0.21 -3.72 0.00 0.00 177.10 173.92 2kks s ASN 47 N -2.04 5.44 0.21 -4.21 3.84 -1.26 -4.40 114.94 112.52 2kks s ASN 47 Ca 0.24 -0.21 0.09 0.00 0.21 0.00 0.00 52.86 53.19 2kks s ASN 47 Cb -0.12 -1.99 0.14 0.00 -0.55 0.00 0.00 41.25 38.73 2kks s ASN 47 CO 0.16 -0.07 1.49 -0.07 -2.79 0.00 0.00 177.10 175.82 2kks h LEU 48 N 8.29 0.01 -0.16 3.21 -0.00 -0.74 -3.20 115.31 122.73 2kks h LEU 48 Ca -0.36 -0.01 -0.23 0.00 -0.00 0.00 0.00 57.88 57.28 2kks h LEU 48 Cb 1.17 -0.00 0.01 0.00 -0.00 0.00 0.00 40.66 41.84 2kks h LEU 48 CO 0.58 0.77 -0.85 -0.78 -0.00 0.00 0.00 178.44 178.16 2kks h ASP 49 N 0.01 0.85 -4.36 -0.43 1.82 -1.90 -3.47 116.42 108.93 2kks h ASP 49 Ca -0.01 -0.59 -0.34 0.00 -0.39 0.00 0.00 57.03 55.69 2kks h ASP 49 Cb 1.35 -0.25 0.08 0.00 0.68 0.00 0.00 39.33 41.18 2kks h ASP 49 CO 0.10 1.39 -0.54 1.67 -1.61 0.00 0.00 179.24 180.25 2kks n GLN 50 N -3.89 -5.23 -4.83 0.28 7.27 -1.21 -5.01 117.38 104.76 2kks n GLN 50 Ca -0.08 0.75 -0.30 0.00 0.07 0.00 0.00 57.00 57.44 2kks n GLN 50 Cb 0.78 -5.36 -0.14 0.00 2.41 0.00 0.00 30.24 27.93 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 -2.96 3.33 0.32 1.69 0.01 -1.26 -4.97 113.70 109.87 2kks s SER 51 Ca 0.35 -0.55 0.26 0.00 1.31 0.00 0.00 55.95 57.32 2kks s SER 51 Cb -0.16 -0.37 1.03 0.00 0.21 0.00 0.00 66.02 66.73 2kks s SER 51 CO 0.44 0.26 1.78 -0.65 0.41 0.00 0.00 173.24 175.47 2kks h PRO 52 N 4.70 0.00 -0.01 12.44 0.11 -1.90 -2.91 132.00 144.44 2kks h PRO 52 Ca -0.47 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.64 2kks h PRO 52 Cb 1.15 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.26 2kks h PRO 52 CO 0.44 0.00 -0.36 0.39 -0.21 0.00 0.00 178.00 178.26 2kks n GLU 53 N -2.45 2.07 -4.82 1.05 1.02 -1.26 -4.48 120.64 111.76 2kks n GLU 53 Ca 0.02 -0.55 -0.25 0.00 -0.02 0.00 0.00 57.16 56.37 2kks n GLU 53 Cb 0.28 -1.17 -0.15 0.00 -0.02 0.00 0.00 31.44 30.37 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 -1.80 1.57 -0.20 -0.32 3.76 -1.10 -4.66 115.29 112.55 2kks s HIS 54 Ca 0.10 -0.30 0.01 0.00 -0.15 0.00 0.00 55.06 54.71 2kks s HIS 54 Cb 0.11 -1.01 0.04 0.00 1.11 0.00 0.00 32.58 32.83 2kks s HIS 54 CO 0.39 -0.02 -0.09 -0.59 -0.85 0.00 0.00 174.74 173.58 2kks s PHE 55 N -0.44 2.29 -0.08 1.40 -0.71 -1.26 -4.16 117.98 115.02 2kks s PHE 55 Ca 0.07 -1.53 -0.04 0.00 -1.04 0.00 0.00 56.93 54.38 2kks s PHE 55 Cb -0.07 -1.58 0.04 0.00 -1.21 0.00 0.00 43.02 40.20 2kks s PHE 55 CO -0.01 -0.73 0.19 -1.12 -1.34 0.00 0.00 175.22 172.22 2kks s SER 56 N 1.44 -0.18 0.19 1.98 0.01 -1.26 -5.03 113.70 110.85 2kks s SER 56 Ca -0.02 0.40 0.05 0.00 1.31 0.00 0.00 55.95 57.69 2kks s SER 56 Cb -0.16 0.30 -0.05 0.00 0.21 0.00 0.00 66.02 66.32 2kks s SER 56 CO -0.08 -0.14 -0.09 0.00 0.41 0.00 0.00 173.24 173.34 2kks s MET 57 N 1.06 1.24 0.18 12.44 0.23 -1.26 0.05 119.30 133.23 2kks s MET 57 Ca -0.08 -1.57 -0.21 0.00 -1.03 0.00 0.00 55.69 52.80 2kks s MET 57 Cb -0.10 -0.82 -0.08 0.00 -1.53 0.00 0.00 34.83 32.30 2kks s MET 57 CO -0.06 0.07 0.71 0.34 -2.03 0.00 0.00 175.02 174.05 2kks s ASP 58 N -3.27 7.16 0.17 -1.18 2.15 -1.26 -4.92 116.67 115.52 2kks s ASP 58 Ca 0.22 1.46 -0.14 0.00 0.43 0.00 0.00 52.55 54.51 2kks s ASP 58 Cb 0.02 -2.43 0.06 0.00 -0.30 0.00 0.00 42.92 40.27 2kks s ASP 58 CO 0.05 0.13 1.83 -0.65 -0.17 0.00 0.00 175.17 176.36 2kks h PRO 59 N 3.90 0.64 0.00 4.34 0.11 -2.00 -2.00 132.00 136.99 2kks h PRO 59 Ca -0.48 -0.04 -0.14 0.00 0.11 0.00 0.00 66.00 65.45 2kks h PRO 59 Cb 1.20 -0.14 -0.02 0.00 0.11 0.00 0.00 31.00 32.15 2kks h PRO 59 CO 0.65 0.42 -0.66 0.07 -0.21 0.00 0.00 178.00 178.28 2kks h ARG 60 N 0.66 0.00 -0.10 1.05 -0.00 -1.99 0.10 114.38 114.09 2kks h ARG 60 Ca 0.19 0.00 -0.16 0.00 -0.00 0.00 0.00 59.98 60.00 2kks h ARG 60 Cb -0.06 0.00 -0.01 0.00 -0.00 0.00 0.00 29.97 29.91 2kks h ARG 60 CO -0.05 0.66 -0.63 1.05 -0.00 0.00 0.00 179.97 181.00 2kks h GLU 61 N 0.00 0.38 -0.16 0.08 4.11 -1.96 -2.10 114.58 114.93 2kks h GLU 61 Ca -0.01 -0.27 -0.01 0.00 0.07 0.00 0.00 59.36 59.14 2kks h GLU 61 Cb 1.29 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 30.58 2kks h GLU 61 CO 0.09 0.89 0.08 1.96 0.07 0.00 0.00 179.01 182.10 2kks h GLN 62 N 0.28 0.23 -0.59 1.06 4.20 -0.99 -2.23 115.11 117.08 2kks h GLN 62 Ca -0.01 -0.03 0.05 0.00 0.06 0.00 0.00 58.65 58.72 2kks h GLN 62 Cb 1.17 -0.04 -0.05 0.00 0.30 0.00 0.00 27.48 28.86 2kks h GLN 62 CO 0.11 0.26 0.32 1.25 -0.67 0.00 0.00 178.83 180.10 2kks h LEU 63 N 0.15 0.47 -1.17 1.46 5.85 -0.91 0.32 115.31 121.48 2kks h LEU 63 Ca 0.06 0.03 -0.04 0.00 0.84 0.00 0.00 57.88 58.77 2kks h LEU 63 Cb 0.10 -0.07 -0.02 0.00 0.37 0.00 0.00 40.66 41.04 2kks h LEU 63 CO -0.01 0.32 0.18 0.74 -0.34 0.00 0.00 178.44 179.32 2kks h THR 64 N 0.60 1.20 -0.18 1.05 2.02 -1.29 0.09 112.91 116.40 2kks h THR 64 Ca 0.26 -0.66 -0.08 0.00 0.77 0.00 0.00 66.41 66.69 2kks h THR 64 Cb 0.15 0.62 -0.00 0.00 -1.74 0.00 0.00 68.15 67.17 2kks h THR 64 CO -0.16 0.25 -0.21 0.00 0.37 0.00 0.00 175.52 175.78 2kks h ALA 65 N 1.45 0.27 -0.51 6.16 0.00 -0.67 -2.60 119.26 123.36 2kks h ALA 65 Ca 0.17 -0.36 -0.05 0.00 0.00 0.00 0.00 54.91 54.67 2kks h ALA 65 Cb 0.20 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 2kks h ALA 65 CO -0.01 0.21 0.10 0.28 0.00 0.00 0.00 179.25 179.83 2kks h VAL 66 N 0.12 1.23 -0.98 0.00 2.07 -0.71 -0.29 116.25 117.69 2kks h VAL 66 Ca 0.03 -0.84 0.02 0.00 0.82 0.00 0.00 66.70 66.72 2kks h VAL 66 Cb 0.76 0.73 -0.05 0.00 -1.52 0.00 0.00 31.29 31.21 2kks h VAL 66 CO 0.05 0.31 0.65 0.50 0.02 0.00 0.00 177.57 179.10 2kks h LYS 67 N 0.76 1.27 -0.11 1.57 3.64 -0.92 -1.13 116.57 121.66 2kks h LYS 67 Ca 0.17 -0.08 -0.18 0.00 -1.27 0.00 0.00 60.65 59.29 2kks h LYS 67 Cb 0.32 -0.29 -0.00 0.00 -0.41 0.00 0.00 32.23 31.85 2kks h LYS 67 CO 0.00 0.84 -0.68 0.22 -2.27 0.00 0.00 179.45 177.56 2kks h ASP 68 N 1.31 0.55 -0.13 4.20 3.58 -1.01 -2.40 116.42 122.52 2kks h ASP 68 Ca 0.37 -0.34 0.00 0.00 0.42 0.00 0.00 57.03 57.48 2kks h ASP 68 Cb -0.11 -0.16 -0.01 0.00 1.72 0.00 0.00 39.33 40.77 2kks h ASP 68 CO -0.09 1.07 0.09 -0.03 -2.88 0.00 0.00 179.24 177.40 2kks h MET 69 N 0.33 0.17 0.00 0.28 4.05 -0.35 -1.98 114.93 117.44 2kks h MET 69 Ca -0.02 -0.01 -0.04 0.00 -0.28 0.00 0.00 59.70 59.35 2kks h MET 69 Cb 1.25 -0.04 -0.01 0.00 -0.80 0.00 0.00 31.60 32.01 2kks h MET 69 CO 0.12 0.11 -0.19 0.07 0.23 0.00 0.00 176.91 177.26 2kks h ARG 70 N 0.18 0.00 -0.78 0.39 -0.00 -1.10 -1.52 114.38 111.54 2kks h ARG 70 Ca 0.05 0.00 0.02 0.00 -0.00 0.00 0.00 59.98 60.05 2kks h ARG 70 Cb -0.02 0.00 -0.04 0.00 -0.00 0.00 0.00 29.97 29.91 2kks h ARG 70 CO -0.01 0.19 0.52 -0.22 -0.00 0.00 0.00 179.97 180.44 2kks h LYS 71 N 0.00 0.99 0.00 0.08 3.64 -0.82 -1.38 116.57 119.09 2kks h LYS 71 Ca -0.00 -0.06 -0.02 0.00 -1.27 0.00 0.00 60.65 59.30 2kks h LYS 71 Cb 0.66 -0.22 -0.00 0.00 -0.41 0.00 0.00 32.23 32.25 2kks h LYS 71 CO 0.02 0.66 -0.90 -0.97 -2.27 0.00 0.00 179.45 175.99 2kks h ASN 72 N 1.02 0.00 0.00 4.20 -0.73 -1.40 -3.48 115.58 115.19 2kks h ASN 72 Ca 0.30 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.47 2kks h ASN 72 Cb -0.05 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.54 2kks h ASN 72 CO -0.07 0.08 0.00 0.61 -0.37 0.00 0.00 177.43 177.67 2kks n GLY 73 N 1.19 1.39 3.90 1.57 0.00 -0.52 -5.12 105.19 107.61 2kks n GLY 73 Ca -0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 2kks n GLY 73 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 2kks s TRP 74 N -1.74 3.06 0.32 1.61 0.51 -0.59 -4.89 118.94 117.22 2kks s TRP 74 Ca 0.00 0.80 0.08 0.00 -2.12 0.00 0.00 56.10 54.86 2kks s TRP 74 Cb 0.00 -3.32 -0.06 0.00 -0.81 0.00 0.00 33.47 29.27 2kks s TRP 74 CO 0.00 -1.54 -0.07 0.14 -0.51 0.00 0.00 176.95 174.97 2kks s VAL 75 N -3.47 1.93 0.27 4.03 -7.23 -0.05 -2.92 120.40 112.97 2kks s VAL 75 Ca 0.60 -2.15 -0.29 0.00 -1.81 0.00 0.00 61.98 58.33 2kks s VAL 75 Cb -0.11 -2.58 -0.09 0.00 0.56 0.00 0.00 36.38 34.16 2kks s VAL 75 CO 0.49 -0.23 0.99 0.00 -0.31 0.00 0.00 175.10 176.04 2kks s MET 76 N -3.68 4.72 -0.06 4.82 0.23 -1.26 -1.01 119.30 123.06 2kks s MET 76 Ca 0.31 1.54 0.09 0.00 -1.03 0.00 0.00 55.69 56.60 2kks s MET 76 Cb 0.04 -3.13 0.16 0.00 -1.53 0.00 0.00 34.83 30.37 2kks s MET 76 CO 0.14 0.36 1.10 1.28 -2.03 0.00 0.00 175.02 175.88 2kks n LEU 77 N 1.16 2.32 0.00 0.18 4.77 0.10 -4.90 117.00 120.63 2kks n LEU 77 Ca -0.01 -2.45 0.00 0.00 -0.03 0.00 0.00 56.01 53.52 2kks n LEU 77 Cb 0.47 -0.21 0.00 0.00 -2.33 0.00 0.00 43.42 41.35 2kks n LEU 77 CO 0.50 0.61 0.00 0.61 -1.33 0.00 0.00 177.39 177.77 2kks n GLY 78 N -0.75 0.23 3.34 -0.72 0.00 -1.25 -2.55 105.19 103.48 2kks n GLY 78 Ca 0.08 -2.02 -0.17 0.00 0.00 0.00 0.00 46.02 43.92 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 1.17 -0.00 1.61 4.22 -0.71 -0.91 114.94 116.32 2kks s ASN 79 Ca 0.00 -1.60 -0.06 0.00 -2.14 0.00 0.00 52.86 49.06 2kks s ASN 79 Cb 0.00 0.56 0.00 0.00 1.28 0.00 0.00 41.25 43.09 2kks s ASN 79 CO 0.00 -1.10 0.12 0.72 -2.04 0.00 0.00 177.10 174.79 2kks s PHE 80 N -3.45 0.04 -0.13 1.54 -0.71 -1.23 -1.25 117.98 112.79 2kks s PHE 80 Ca 0.37 -0.12 -0.28 0.00 -1.04 0.00 0.00 56.93 55.86 2kks s PHE 80 Cb 0.02 -0.05 0.07 0.00 -1.21 0.00 0.00 43.02 41.85 2kks s PHE 80 CO 0.23 -0.25 0.69 -3.38 -1.34 0.00 0.00 175.22 171.16 2kks s HIS 81 N -1.21 -0.70 -0.06 3.49 -3.43 -0.68 -2.65 115.29 110.05 2kks s HIS 81 Ca -0.13 1.41 0.03 0.00 -0.80 0.00 0.00 55.06 55.57 2kks s HIS 81 Cb -0.07 0.35 -0.02 0.00 -1.43 0.00 0.00 32.58 31.41 2kks s HIS 81 CO 0.01 -0.52 -0.15 0.45 -2.00 0.00 0.00 174.74 172.53 2kks s SER 82 N -0.62 3.99 0.16 7.38 0.15 0.72 -1.26 113.70 124.23 2kks s SER 82 Ca -0.07 -0.22 -0.24 0.00 0.70 0.00 0.00 55.95 56.12 2kks s SER 82 Cb -0.02 -0.94 -0.08 0.00 -1.71 0.00 0.00 66.02 63.27 2kks s SER 82 CO 0.07 0.32 0.74 -1.00 1.20 0.00 0.00 173.24 174.57 2kks s HIS 83 N -0.57 3.86 -0.10 3.44 3.76 0.20 -4.12 115.29 121.75 2kks s HIS 83 Ca 0.08 1.56 -0.13 0.00 -0.15 0.00 0.00 55.06 56.42 2kks s HIS 83 Cb -0.11 -2.71 -0.11 0.00 1.11 0.00 0.00 32.58 30.75 2kks s HIS 83 CO 0.01 0.50 0.41 -1.35 -0.85 0.00 0.00 174.74 173.46 2kks h PRO 84 N 4.21 -0.06 -0.69 8.40 0.11 -1.82 0.78 132.00 142.93 2kks h PRO 84 Ca -0.48 0.00 -0.40 0.00 0.11 0.00 0.00 66.00 65.24 2kks h PRO 84 Cb 1.21 0.01 -0.41 0.00 0.11 0.00 0.00 31.00 31.92 2kks h PRO 84 CO 0.65 0.32 -0.97 0.00 -0.21 0.00 0.00 178.00 177.79 2kks n ALA 85 N -2.69 3.84 -2.67 -0.75 0.00 -1.26 -3.07 120.51 113.90 2kks n ALA 85 Ca -0.05 -3.33 -0.09 0.00 0.00 0.00 0.00 53.44 49.97 2kks n ALA 85 Cb 0.20 -0.63 -0.09 0.00 0.00 0.00 0.00 19.45 18.93 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 -4.21 0.14 1.40 0.00 -4.23 -1.26 -4.97 115.64 102.51 2kks s THR 86 Ca 0.38 -1.13 -0.23 0.00 -1.18 0.00 0.00 61.69 59.53 2kks s THR 86 Cb 0.37 -1.01 0.36 0.00 1.34 0.00 0.00 72.50 73.56 2kks s THR 86 CO -0.01 -0.62 0.96 -2.84 -0.54 0.00 0.00 174.62 171.57 2kks s PRO 87 N -2.90 -2.80 0.00 3.99 0.02 -1.26 -4.38 135.00 127.67 2kks s PRO 87 Ca -0.03 0.01 0.27 0.00 0.02 0.00 0.00 61.00 61.28 2kks s PRO 87 Cb 0.01 -1.40 0.91 0.00 0.02 0.00 0.00 34.50 34.04 2kks s PRO 87 CO -0.06 -4.76 1.67 0.00 -0.33 0.00 0.00 177.00 173.51 2kks n ALA 88 N -5.53 2.70 -1.78 -1.55 0.00 -1.26 -4.78 120.51 108.31 2kks n ALA 88 Ca 0.14 -0.45 -0.37 0.00 0.00 0.00 0.00 53.44 52.75 2kks n ALA 88 Cb 0.60 -1.13 -0.03 0.00 0.00 0.00 0.00 19.45 18.89 2kks n ALA 88 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 177.50 176.52 2kks s ARG 89 N -2.12 4.16 0.00 0.00 1.70 -1.26 -4.84 118.95 116.59 2kks s ARG 89 Ca 0.34 1.62 -0.30 0.00 -0.47 0.00 0.00 55.73 56.92 2kks s ARG 89 Cb 0.20 -2.62 -0.06 0.00 -0.57 0.00 0.00 34.95 31.90 2kks s ARG 89 CO 0.38 -0.17 1.45 -1.25 -1.08 0.00 0.00 175.30 174.63 2kks s PRO 90 N -2.36 4.26 0.93 3.89 0.04 -1.26 -5.02 135.00 135.47 2kks s PRO 90 Ca 0.57 2.03 -0.14 0.00 0.04 0.00 0.00 61.00 63.49 2kks s PRO 90 Cb -0.25 -3.61 0.16 0.00 0.04 0.00 0.00 34.50 30.84 2kks s PRO 90 CO 0.31 -0.62 1.23 0.45 0.04 0.00 0.00 177.00 178.41 2kks s SER 91 N 2.07 3.42 0.43 6.66 0.15 -1.26 -4.75 113.70 120.42 2kks s SER 91 Ca 0.66 0.57 0.11 0.00 0.70 0.00 0.00 55.95 57.99 2kks s SER 91 Cb -0.33 -0.86 0.98 0.00 -1.71 0.00 0.00 66.02 64.10 2kks s SER 91 CO 0.27 -2.57 2.02 0.00 1.20 0.00 0.00 173.24 174.17 2kks h ALA 92 N -1.52 1.90 -0.04 5.45 0.00 -1.98 0.11 119.26 123.18 2kks h ALA 92 Ca -0.46 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.37 2kks h ALA 92 Cb 1.29 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.97 2kks h ALA 92 CO 0.50 0.02 -0.20 0.93 0.00 0.00 0.00 179.25 180.51 2kks h GLU 93 N 0.44 0.21 -1.00 0.00 4.39 -1.92 -2.89 114.58 113.81 2kks h GLU 93 Ca 0.21 -0.17 0.03 0.00 0.34 0.00 0.00 59.36 59.77 2kks h GLU 93 Cb 0.27 0.04 -0.06 0.00 -0.10 0.00 0.00 28.75 28.90 2kks h GLU 93 CO -0.05 0.82 0.66 -0.44 -1.16 0.00 0.00 179.01 178.84 2kks h ASP 94 N -0.35 1.11 -0.22 1.42 5.19 -1.68 -2.49 116.42 119.40 2kks h ASP 94 Ca -0.01 -0.01 0.01 0.00 -0.62 0.00 0.00 57.03 56.39 2kks h ASP 94 Cb 0.86 -0.26 -0.01 0.00 0.18 0.00 0.00 39.33 40.10 2kks h ASP 94 CO 0.04 0.77 0.14 0.50 -3.12 0.00 0.00 179.24 177.57 2kks h LYS 95 N 1.29 0.27 0.00 3.56 1.63 -0.82 -3.00 116.57 119.51 2kks h LYS 95 Ca 0.39 -0.02 -0.13 0.00 -0.85 0.00 0.00 60.65 60.05 2kks h LYS 95 Cb -0.04 -0.06 -0.02 0.00 -0.60 0.00 0.00 32.23 31.51 2kks h LYS 95 CO -0.11 0.18 -0.61 -0.09 -3.45 0.00 0.00 179.45 175.36 2kks h ARG 96 N 0.28 0.00 0.00 1.90 2.43 -1.29 -3.04 114.38 114.66 2kks h ARG 96 Ca 0.08 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.25 2kks h ARG 96 Cb -0.02 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.53 2kks h ARG 96 CO -0.03 0.61 0.00 1.28 -1.51 0.00 0.00 179.97 180.32 2kks n LEU 97 N -3.52 0.00 -4.50 3.80 4.77 -0.96 -4.44 117.00 112.16 2kks n LEU 97 Ca -0.00 0.19 -0.42 0.00 -0.03 0.00 0.00 56.01 55.75 2kks n LEU 97 Cb 0.68 -0.19 -0.03 0.00 -2.33 0.00 0.00 43.42 41.55 2kks n LEU 97 CO 0.41 -0.06 1.17 0.00 -1.33 0.00 0.00 177.39 177.58 2kks s ALA 98 N -2.39 3.04 -1.49 -1.18 0.00 -1.15 -4.74 121.76 113.85 2kks s ALA 98 Ca 0.25 -2.38 0.18 0.00 0.00 0.00 0.00 51.96 50.01 2kks s ALA 98 Cb 0.15 -4.23 -0.05 0.00 0.00 0.00 0.00 23.12 18.98 2kks s ALA 98 CO 0.31 -3.23 0.90 1.19 0.00 0.00 0.00 175.76 174.92 2kks n PHE 99 N 7.78 0.00 -3.72 0.00 3.72 -1.26 -4.78 117.46 119.19 2kks n PHE 99 Ca 0.23 0.00 -0.29 0.00 -0.05 0.00 0.00 57.45 57.34 2kks n PHE 99 Cb 0.49 0.00 -0.13 0.00 -0.94 0.00 0.00 39.48 38.91 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 -2.24 3.65 0.00 4.37 -1.08 -1.26 -4.96 116.67 115.14 2kks s ASP 100 Ca 0.13 -2.78 0.11 0.00 -0.52 0.00 0.00 52.55 49.49 2kks s ASP 100 Cb 0.15 -1.09 0.57 0.00 -1.46 0.00 0.00 42.92 41.09 2kks s ASP 100 CO 0.53 -0.24 1.23 -0.81 0.52 0.00 0.00 175.17 176.39 2kks n PRO 101 N 3.34 0.18 0.09 4.34 -0.04 -1.26 -1.85 135.00 139.81 2kks n PRO 101 Ca 0.11 0.16 0.07 0.00 -0.04 0.00 0.00 63.50 63.79 2kks n PRO 101 Cb 0.35 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.30 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 -3.21 3.54 0.02 -1.94 -3.45 113.55 108.50 2kks h SER 102 Ca 0.00 0.00 -0.58 0.00 -0.84 0.00 0.00 61.79 60.37 2kks h SER 102 Cb 0.09 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 62.59 2kks h SER 102 CO 0.00 0.22 -0.18 -0.76 -1.14 0.00 0.00 176.83 174.97 2kks s LEU 103 N -5.62 4.33 -0.24 5.07 1.43 -0.77 -4.95 118.68 117.93 2kks s LEU 103 Ca -0.01 0.90 -0.21 0.00 -1.03 0.00 0.00 54.13 53.79 2kks s LEU 103 Cb 0.09 -3.15 -0.02 0.00 0.03 0.00 0.00 46.19 43.14 2kks s LEU 103 CO 0.79 0.12 0.64 -0.44 0.23 0.00 0.00 176.35 177.70 2kks s SER 104 N -1.81 6.61 -0.51 2.29 0.01 -1.06 -4.81 113.70 114.43 2kks s SER 104 Ca 0.36 0.75 -0.19 0.00 1.31 0.00 0.00 55.95 58.18 2kks s SER 104 Cb -0.14 -2.35 0.06 0.00 0.21 0.00 0.00 66.02 63.80 2kks s SER 104 CO 0.19 -0.37 0.63 -0.31 0.41 0.00 0.00 173.24 173.79 2kks s TYR 105 N 2.44 3.05 -0.04 2.43 2.02 -0.71 -1.74 117.35 124.80 2kks s TYR 105 Ca 0.27 -0.56 -0.21 0.00 -0.37 0.00 0.00 57.07 56.19 2kks s TYR 105 Cb -0.16 -3.56 -0.05 0.00 -0.40 0.00 0.00 41.96 37.80 2kks s TYR 105 CO 0.09 -1.04 0.62 -0.51 -1.57 0.00 0.00 175.55 173.14 2kks s LEU 106 N 2.62 4.36 -0.17 -1.29 1.02 -0.38 -0.41 118.68 124.42 2kks s LEU 106 Ca 0.15 1.13 0.01 0.00 0.02 0.00 0.00 54.13 55.44 2kks s LEU 106 Cb -0.19 -2.96 0.02 0.00 0.02 0.00 0.00 46.19 43.07 2kks s LEU 106 CO 0.12 -0.00 -0.18 -0.63 0.02 0.00 0.00 176.35 175.67 2kks s ILE 107 N 0.33 1.92 -0.02 -0.59 1.01 -0.66 -1.69 121.20 121.50 2kks s ILE 107 Ca 0.33 -0.86 -0.01 0.00 0.00 0.00 0.00 60.65 60.12 2kks s ILE 107 Cb -0.18 -1.75 -0.04 0.00 0.01 0.00 0.00 42.46 40.50 2kks s ILE 107 CO 0.17 0.51 0.07 -0.63 0.00 0.00 0.00 174.94 175.06 2kks s ILE 108 N 1.35 4.66 -0.32 2.92 1.01 -0.39 -2.40 121.20 128.03 2kks s ILE 108 Ca 0.05 -0.37 -0.04 0.00 0.00 0.00 0.00 60.65 60.29 2kks s ILE 108 Cb -0.13 -3.10 0.05 0.00 0.01 0.00 0.00 42.46 39.29 2kks s ILE 108 CO -0.12 0.40 0.06 -0.55 0.00 0.00 0.00 174.94 174.73 2kks s SER 109 N -1.56 5.11 0.00 3.58 0.15 0.47 0.62 113.70 122.06 2kks s SER 109 Ca 0.21 -1.23 0.11 0.00 0.70 0.00 0.00 55.95 55.74 2kks s SER 109 Cb -0.12 -1.79 0.36 0.00 -1.71 0.00 0.00 66.02 62.77 2kks s SER 109 CO 0.11 -0.30 1.29 -0.11 1.20 0.00 0.00 173.24 175.43 2kks n LEU 110 N 4.71 1.63 0.25 3.45 -0.00 0.27 -3.09 117.00 124.22 2kks n LEU 110 Ca -0.13 -0.80 0.17 0.00 -0.00 0.00 0.00 56.01 55.26 2kks n LEU 110 Cb 0.44 -0.19 0.78 0.00 -0.00 0.00 0.00 43.42 44.45 2kks n LEU 110 CO 0.29 0.40 1.00 0.00 -0.00 0.00 0.00 177.39 179.08 2kks h ALA 111 N 3.64 1.00 -2.89 1.96 0.00 -1.68 -3.31 119.26 117.99 2kks h ALA 111 Ca 0.00 0.00 -0.61 0.00 0.00 0.00 0.00 54.91 54.30 2kks h ALA 111 Cb 0.42 0.00 -0.40 0.00 0.00 0.00 0.00 17.79 17.81 2kks h ALA 111 CO 0.00 0.00 -0.75 -2.00 0.00 0.00 0.00 179.25 176.50 2kks s GLU 112 N -3.71 1.47 0.26 0.00 2.12 -1.25 -4.98 118.70 112.61 2kks s GLU 112 Ca -0.00 -2.31 0.24 0.00 0.36 0.00 0.00 54.97 53.25 2kks s GLU 112 Cb 0.10 -2.40 0.98 0.00 0.26 0.00 0.00 34.13 33.07 2kks s GLU 112 CO 0.44 -1.23 1.71 -0.35 -0.54 0.00 0.00 175.26 175.29 2kks n PRO 113 N 3.08 0.19 0.14 4.30 -0.04 -1.25 -1.43 135.00 139.99 2kks n PRO 113 Ca 0.15 0.42 0.06 0.00 -0.04 0.00 0.00 63.50 64.09 2kks n PRO 113 Cb 0.37 -1.87 0.05 0.00 -0.04 0.00 0.00 33.50 32.00 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 0.00 -1.29 0.54 4.20 -1.93 -3.40 115.11 113.23 2kks h GLN 114 Ca 0.00 0.00 -0.33 0.00 0.06 0.00 0.00 58.65 58.38 2kks h GLN 114 Cb 0.37 0.00 -0.24 0.00 0.30 0.00 0.00 27.48 27.90 2kks h GLN 114 CO 0.00 0.26 -0.69 1.63 -0.67 0.00 0.00 178.83 179.36 2kks n LYS 115 N -3.06 0.51 -1.69 1.46 5.02 -0.79 -5.12 118.16 114.48 2kks n LYS 115 Ca 0.00 -2.42 -0.42 0.00 -2.02 0.00 0.00 58.31 53.45 2kks n LYS 115 Cb 0.67 -1.49 -0.03 0.00 -0.02 0.00 0.00 35.03 34.16 2kks n LYS 115 CO 0.00 0.00 0.00 -2.14 -0.52 0.00 0.00 177.40 174.74 2kks s PRO 116 N 0.38 3.91 -0.21 1.97 0.02 -0.52 -4.74 135.00 135.81 2kks s PRO 116 Ca 0.32 2.43 -0.29 0.00 0.02 0.00 0.00 61.00 63.47 2kks s PRO 116 Cb 0.07 -4.20 0.00 0.00 0.02 0.00 0.00 34.50 30.40 2kks s PRO 116 CO -0.13 -1.22 1.15 0.08 -0.33 0.00 0.00 177.00 176.54 2kks s VAL 117 N 5.32 4.48 -0.12 3.83 1.01 -1.18 -4.87 120.40 128.88 2kks s VAL 117 Ca 0.90 1.78 0.02 0.00 0.00 0.00 0.00 61.98 64.68 2kks s VAL 117 Cb -0.39 -4.18 -0.01 0.00 0.00 0.00 0.00 36.38 31.80 2kks s VAL 117 CO 0.39 -0.19 -0.19 0.00 0.00 0.00 0.00 175.10 175.10 2kks s LYS 119 N 0.40 0.93 -0.15 0.00 -0.14 -1.01 -4.65 119.74 115.12 2kks s LYS 119 Ca -0.15 -1.43 0.01 0.00 -1.36 0.00 0.00 55.97 53.04 2kks s LYS 119 Cb -0.17 0.05 0.01 0.00 -1.68 0.00 0.00 37.83 36.03 2kks s LYS 119 CO 0.07 -0.18 -0.18 0.45 -0.76 0.00 0.00 175.35 174.74 2kks s SER 120 N -3.07 3.39 -0.11 2.83 0.15 -1.13 -1.65 113.70 114.11 2kks s SER 120 Ca 0.21 -0.54 0.02 0.00 0.70 0.00 0.00 55.95 56.33 2kks s SER 120 Cb 0.07 -1.51 -0.01 0.00 -1.71 0.00 0.00 66.02 62.86 2kks s SER 120 CO 0.00 0.07 -0.17 -0.36 1.20 0.00 0.00 173.24 173.98 2kks s PHE 121 N 0.89 2.71 -0.46 3.44 0.08 0.45 0.73 117.98 125.81 2kks s PHE 121 Ca -0.04 -0.78 -0.17 0.00 0.12 0.00 0.00 56.93 56.05 2kks s PHE 121 Cb -0.15 -1.78 0.05 0.00 -0.57 0.00 0.00 43.02 40.56 2kks s PHE 121 CO -0.02 -0.28 0.49 -0.51 -0.10 0.00 0.00 175.22 174.80 2kks s LEU 122 N 0.30 5.08 -0.48 -0.37 1.43 0.44 -1.74 118.68 123.35 2kks s LEU 122 Ca -0.13 -0.91 -0.22 0.00 -1.03 0.00 0.00 54.13 51.84 2kks s LEU 122 Cb -0.16 -2.36 0.03 0.00 0.03 0.00 0.00 46.19 43.73 2kks s LEU 122 CO 0.07 -0.70 0.75 -0.63 0.23 0.00 0.00 176.35 176.06 2kks s ILE 123 N 2.18 4.69 0.97 -0.59 1.01 -1.26 -1.14 121.20 127.05 2kks s ILE 123 Ca 0.11 0.14 -0.16 0.00 0.00 0.00 0.00 60.65 60.74 2kks s ILE 123 Cb -0.20 -4.33 0.19 0.00 0.01 0.00 0.00 42.46 38.14 2kks s ILE 123 CO 0.11 -0.78 1.27 -0.54 0.00 0.00 0.00 174.94 175.00 2kks s LYS 124 N 3.17 0.62 0.18 2.79 1.02 0.12 -4.59 119.74 123.05 2kks s LYS 124 Ca 0.25 -0.26 -0.22 0.00 0.02 0.00 0.00 55.97 55.76 2kks s LYS 124 Cb -0.14 -1.83 0.10 0.00 -0.52 0.00 0.00 37.83 35.44 2kks s LYS 124 CO 0.19 -2.45 1.58 -0.22 -0.92 0.00 0.00 175.35 173.53 2kks h LYS 125 N -1.67 -0.18 -1.94 1.68 3.64 -1.96 -3.21 116.57 112.93 2kks h LYS 125 Ca -0.45 0.01 -0.55 0.00 -1.27 0.00 0.00 60.65 58.39 2kks h LYS 125 Cb 1.26 0.04 -0.38 0.00 -0.41 0.00 0.00 32.23 32.74 2kks h LYS 125 CO 0.43 -0.12 -1.08 -3.47 -2.27 0.00 0.00 179.45 172.94 2kks n ASP 126 N -5.43 0.02 0.00 4.20 2.03 -1.26 -5.07 116.55 111.04 2kks n ASP 126 Ca 0.03 -2.70 0.00 0.00 0.52 0.00 0.00 54.79 52.64 2kks n ASP 126 Cb 0.35 -0.54 0.00 0.00 -0.72 0.00 0.00 41.12 40.21 2kks n ASP 126 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2kks n GLY 127 N 1.48 1.57 3.63 0.27 0.00 -1.22 -5.14 105.19 105.79 2kks n GLY 127 Ca 0.21 0.16 -0.36 0.00 0.00 0.00 0.00 46.02 46.03 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 -0.52 5.12 -0.27 1.61 0.11 -1.26 0.10 120.40 125.29 2kks s VAL 128 Ca 0.00 0.09 -0.06 0.00 -2.93 0.00 0.00 61.98 59.08 2kks s VAL 128 Cb 0.00 -3.37 -0.01 0.00 -1.53 0.00 0.00 36.38 31.47 2kks s VAL 128 CO 0.00 0.37 0.06 -0.62 -3.33 0.00 0.00 175.10 171.58 2kks s ASP 129 N 0.97 4.99 -0.13 3.54 2.15 -0.29 -4.96 116.67 122.94 2kks s ASP 129 Ca 0.06 -0.50 -0.24 0.00 0.43 0.00 0.00 52.55 52.30 2kks s ASP 129 Cb -0.13 -1.87 -0.02 0.00 -0.30 0.00 0.00 42.92 40.59 2kks s ASP 129 CO 0.03 -0.12 0.78 -1.83 -0.17 0.00 0.00 175.17 173.87 2kks s GLU 130 N 1.53 4.34 -0.14 4.34 -1.05 -1.26 -0.42 118.70 126.04 2kks s GLU 130 Ca 0.04 0.95 -0.06 0.00 -0.15 0.00 0.00 54.97 55.75 2kks s GLU 130 Cb -0.16 -3.53 -0.04 0.00 -0.44 0.00 0.00 34.13 29.96 2kks s GLU 130 CO 0.02 -0.18 0.09 -2.00 0.95 0.00 0.00 175.26 174.14 2kks s GLU 131 N 1.65 3.59 0.20 -4.83 2.56 0.22 -4.98 118.70 117.10 2kks s GLU 131 Ca 0.38 -0.25 -0.28 0.00 0.00 0.00 0.00 54.97 54.82 2kks s GLU 131 Cb -0.17 -3.15 -0.08 0.00 2.00 0.00 0.00 34.13 32.73 2kks s GLU 131 CO 0.15 0.57 0.86 -2.00 -0.56 0.00 0.00 175.26 174.28 2kks s GLU 132 N -0.46 4.71 -0.31 4.30 2.56 -1.26 -2.82 118.70 125.42 2kks s GLU 132 Ca 0.11 1.32 -0.18 0.00 0.00 0.00 0.00 54.97 56.22 2kks s GLU 132 Cb -0.12 -3.28 -0.01 0.00 2.00 0.00 0.00 34.13 32.72 2kks s GLU 132 CO 0.02 0.53 0.54 0.42 -0.56 0.00 0.00 175.26 176.20 2kks s ILE 133 N -1.09 5.01 -0.25 -3.70 -1.09 -1.26 -2.96 121.20 115.86 2kks s ILE 133 Ca 0.39 0.63 -0.10 0.00 -2.23 0.00 0.00 60.65 59.34 2kks s ILE 133 Cb -0.24 -3.92 -0.05 0.00 -1.58 0.00 0.00 42.46 36.66 2kks s ILE 133 CO 0.29 -0.10 0.15 -0.63 -1.23 0.00 0.00 174.94 173.42 2kks s ILE 134 N 2.42 5.16 -0.14 2.92 -1.09 -0.04 -5.02 121.20 125.41 2kks s ILE 134 Ca 0.21 0.11 -0.19 0.00 -2.23 0.00 0.00 60.65 58.55 2kks s ILE 134 Cb -0.15 -3.42 -0.04 0.00 -1.58 0.00 0.00 42.46 37.27 2kks s ILE 134 CO 0.12 0.33 0.54 -0.76 -1.23 0.00 0.00 174.94 173.94 2kks s LEU 135 N 1.28 4.23 0.30 2.97 1.43 -1.25 -1.05 118.68 126.58 2kks s LEU 135 Ca 0.07 0.83 0.08 0.00 -1.03 0.00 0.00 54.13 54.08 2kks s LEU 135 Cb -0.14 -2.78 -0.04 0.00 0.03 0.00 0.00 46.19 43.26 2kks s LEU 135 CO 0.06 -0.11 0.17 -0.75 0.23 0.00 0.00 176.35 175.95 2kks s LYS 136 N 1.12 2.60 0.25 1.70 2.47 0.56 -4.95 119.74 123.47 2kks s LYS 136 Ca 0.28 -1.33 0.09 0.00 -1.56 0.00 0.00 55.97 53.45 2kks s LYS 136 Cb -0.16 -2.35 0.26 0.00 -1.46 0.00 0.00 37.83 34.12 2kks s LYS 136 CO 0.11 0.23 1.56 0.93 0.16 0.00 0.00 175.35 178.34 2kks h GLU 137 N 1.51 0.04 -1.26 4.03 3.07 -1.89 -2.80 114.58 117.29 2kks h GLU 137 Ca -0.45 -0.04 0.32 0.00 -0.50 0.00 0.00 59.36 58.69 2kks h GLU 137 Cb 1.25 0.01 -0.17 0.00 -0.84 0.00 0.00 28.75 28.99 2kks h GLU 137 CO 0.61 0.70 0.90 -2.00 -1.40 0.00 0.00 179.01 177.81 2kks s GLU 138 N -3.51 0.19 0.54 2.33 2.56 -1.26 -4.67 118.70 114.87 2kks s GLU 138 Ca -0.02 -0.09 -0.21 0.00 0.00 0.00 0.00 54.97 54.65 2kks s GLU 138 Cb 0.12 0.08 -0.06 0.00 2.00 0.00 0.00 34.13 36.27 2kks s GLU 138 CO 0.78 -0.09 1.22 1.28 -0.56 0.00 0.00 175.26 177.89 2kks n LEU 139 N -0.22 4.66 -1.34 2.70 4.77 -1.26 -1.94 117.00 124.38 2kks n LEU 139 Ca -0.02 0.95 -0.06 0.00 -0.03 0.00 0.00 56.01 56.86 2kks n LEU 139 Cb 0.59 -1.50 -0.02 0.00 -2.33 0.00 0.00 43.42 40.16 2kks n LEU 139 CO 0.10 -1.01 -0.06 -1.84 -1.33 0.00 0.00 177.39 173.25 2kks n GLU 140 N -0.83 -1.33 -3.86 3.23 0.28 -1.26 -4.88 120.64 112.00 2kks n GLU 140 Ca 0.11 0.33 -0.29 0.00 -0.16 0.00 0.00 57.16 57.15 2kks n GLU 140 Cb 0.44 -4.50 -0.13 0.00 1.43 0.00 0.00 31.44 28.68 2kks n GLU 140 CO 0.00 0.00 0.00 -1.58 -0.16 0.00 0.00 177.13 175.39 2kks s HIS 141 N -1.59 2.90 -0.77 -1.84 2.46 -0.82 -4.96 115.29 110.67 2kks s HIS 141 Ca 0.00 -3.00 -0.02 0.00 0.47 0.00 0.00 55.06 52.51 2kks s HIS 141 Cb 0.00 -2.50 0.39 0.00 -0.13 0.00 0.00 32.58 30.34 2kks s HIS 141 CO 0.00 -0.71 2.02 0.72 -2.47 0.00 0.00 174.74 174.30 2kks n HIS 142 N 2.93 3.08 -2.65 3.88 8.25 -1.26 -4.09 115.22 125.35 2kks n HIS 142 Ca 0.10 -2.60 -0.03 0.00 -0.26 0.00 0.00 57.72 54.93 2kks n HIS 142 Cb 0.34 -1.28 0.00 0.00 1.12 0.00 0.00 29.99 30.18 2kks n HIS 142 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2kks n HIS 143 N -0.68 -3.47 -2.77 4.41 8.25 -1.26 -5.06 115.22 114.64 2kks n HIS 143 Ca 0.57 1.48 -0.06 0.00 -0.26 0.00 0.00 57.72 59.45 2kks n HIS 143 Cb 0.40 -3.83 0.02 0.00 1.12 0.00 0.00 29.99 27.71 2kks n HIS 143 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2kks n HIS 144 N 0.26 -3.57 -0.96 4.41 -0.00 -1.26 -5.13 115.22 108.97 2kks n HIS 144 Ca 0.04 -1.57 0.03 0.00 -0.00 0.00 0.00 57.72 56.23 2kks n HIS 144 Cb 0.17 1.47 -0.02 0.00 -0.00 0.00 0.00 29.99 31.61 2kks n HIS 144 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kks n HIS 145 N 2.44 -2.60 0.90 1.57 -0.00 -1.26 -5.06 115.22 111.20 2kks n HIS 145 Ca 0.15 1.42 0.11 0.00 -0.00 0.00 0.00 57.72 59.40 2kks n HIS 145 Cb 0.58 -2.37 0.09 0.00 -0.00 0.00 0.00 29.99 28.29 2kks n HIS 145 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92