#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kks s ILE 2 N 0.00 3.00 -0.15 3.17 2.07 -1.12 -3.86 121.20 124.31 2kks s ILE 2 Ca 0.00 -0.68 -0.00 0.00 -1.41 0.00 0.00 60.65 58.55 2kks s ILE 2 Cb 0.00 -2.25 -0.01 0.00 0.13 0.00 0.00 42.46 40.33 2kks s ILE 2 CO 0.00 0.53 -0.13 -0.89 -1.91 0.00 0.00 174.94 172.54 2kks s THR 3 N 0.32 2.96 0.15 4.00 2.01 0.04 -0.32 115.64 124.79 2kks s THR 3 Ca -0.11 -0.68 -0.06 0.00 0.31 0.00 0.00 61.69 61.15 2kks s THR 3 Cb -0.16 -2.26 -0.02 0.00 0.01 0.00 0.00 72.50 70.07 2kks s THR 3 CO 0.06 0.51 0.19 -1.48 -0.69 0.00 0.00 174.62 173.21 2kks s LEU 4 N 0.65 1.29 0.36 4.42 0.05 -0.75 -0.61 118.68 124.09 2kks s LEU 4 Ca -0.07 -1.00 0.05 0.00 0.05 0.00 0.00 54.13 53.16 2kks s LEU 4 Cb -0.15 0.84 -0.01 0.00 -2.05 0.00 0.00 46.19 44.82 2kks s LEU 4 CO 0.02 -0.83 0.52 0.42 -0.55 0.00 0.00 176.35 175.94 2kks s THR 5 N -4.00 4.11 0.21 5.48 -4.23 -1.26 -0.48 115.64 115.48 2kks s THR 5 Ca 0.19 -0.85 -0.08 0.00 -1.18 0.00 0.00 61.69 59.77 2kks s THR 5 Cb 0.05 -3.45 0.15 0.00 1.34 0.00 0.00 72.50 70.59 2kks s THR 5 CO 0.00 -0.22 1.80 0.50 -0.54 0.00 0.00 174.62 176.16 2kks h LYS 6 N 0.76 0.63 -0.80 3.99 3.64 -1.42 -1.90 116.57 121.47 2kks h LYS 6 Ca -0.46 -0.04 -0.02 0.00 -1.27 0.00 0.00 60.65 58.86 2kks h LYS 6 Cb 1.25 -0.14 -0.04 0.00 -0.41 0.00 0.00 32.23 32.89 2kks h LYS 6 CO 0.54 0.42 0.42 -0.22 -2.27 0.00 0.00 179.45 178.34 2kks h LYS 7 N 0.65 1.11 -0.63 1.90 3.11 -1.89 0.15 116.57 120.98 2kks h LYS 7 Ca 0.32 -0.13 -0.06 0.00 -2.81 0.00 0.00 60.65 57.96 2kks h LYS 7 Cb 0.25 -0.22 -0.03 0.00 -1.00 0.00 0.00 32.23 31.24 2kks h LYS 7 CO -0.21 0.83 0.15 1.96 -2.81 0.00 0.00 179.45 179.36 2kks h GLN 8 N 1.12 1.01 -0.19 1.90 1.08 -1.76 0.12 115.11 118.38 2kks h GLN 8 Ca 0.28 -0.24 -0.01 0.00 -1.45 0.00 0.00 58.65 57.22 2kks h GLN 8 Cb 0.05 -0.13 -0.01 0.00 -0.05 0.00 0.00 27.48 27.34 2kks h GLN 8 CO -0.04 0.91 0.07 1.98 -0.95 0.00 0.00 178.83 180.80 2kks h MET 9 N 0.93 0.29 -0.90 1.46 4.05 -0.63 -1.18 114.93 118.95 2kks h MET 9 Ca 0.20 -0.06 0.08 0.00 -0.28 0.00 0.00 59.70 59.64 2kks h MET 9 Cb 0.36 -0.05 -0.06 0.00 -0.80 0.00 0.00 31.60 31.05 2kks h MET 9 CO 0.00 0.38 0.58 0.93 0.23 0.00 0.00 176.91 179.03 2kks h GLU 10 N 0.15 0.92 -0.34 0.39 4.39 -0.46 0.34 114.58 119.97 2kks h GLU 10 Ca 0.06 -0.06 -0.04 0.00 0.34 0.00 0.00 59.36 59.67 2kks h GLU 10 Cb 0.20 -0.21 -0.01 0.00 -0.10 0.00 0.00 28.75 28.63 2kks h GLU 10 CO -0.00 0.61 0.04 0.93 -1.16 0.00 0.00 179.01 179.43 2kks h GLU 11 N 0.95 0.56 -0.50 2.33 5.08 -0.36 0.19 114.58 122.84 2kks h GLU 11 Ca 0.41 -0.16 -0.12 0.00 -1.00 0.00 0.00 59.36 58.48 2kks h GLU 11 Cb 0.33 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.50 2kks h GLU 11 CO -0.17 0.66 -0.18 0.52 -1.00 0.00 0.00 179.01 178.84 2kks h MET 12 N 0.39 1.00 -0.60 2.33 2.86 -0.54 -2.58 114.93 117.79 2kks h MET 12 Ca 0.10 -0.41 -0.01 0.00 -2.06 0.00 0.00 59.70 57.32 2kks h MET 12 Cb 0.37 -0.04 -0.03 0.00 0.06 0.00 0.00 31.60 31.96 2kks h MET 12 CO 0.01 1.09 0.33 -0.07 1.06 0.00 0.00 176.91 179.33 2kks h LEU 13 N 0.86 0.76 -0.44 1.22 3.38 -0.19 -0.17 115.31 120.72 2kks h LEU 13 Ca 0.12 -0.09 0.02 0.00 0.09 0.00 0.00 57.88 58.01 2kks h LEU 13 Cb 0.75 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.28 2kks h LEU 13 CO 0.06 0.63 0.26 0.00 0.09 0.00 0.00 178.44 179.49 2kks h ALA 14 N 1.15 0.56 -0.55 1.53 0.00 -0.50 0.18 119.26 121.62 2kks h ALA 14 Ca 0.21 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 55.03 2kks h ALA 14 Cb 0.04 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 2kks h ALA 14 CO -0.03 -0.05 0.04 1.25 0.00 0.00 0.00 179.25 180.45 2kks h HIS 15 N 0.53 1.02 0.17 0.00 -0.00 -1.22 -2.10 115.15 113.55 2kks h HIS 15 Ca 0.17 -0.16 -0.01 0.00 -0.00 0.00 0.00 60.37 60.37 2kks h HIS 15 Cb -0.00 -0.27 0.00 0.00 -0.00 0.00 0.00 27.41 27.14 2kks h HIS 15 CO -0.07 0.92 -0.08 0.00 -0.00 0.00 0.00 177.93 178.70 2kks h ALA 16 N 0.97 -0.22 -0.25 5.26 0.00 -0.57 -1.24 119.26 123.21 2kks h ALA 16 Ca 0.16 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 54.89 2kks h ALA 16 Cb 0.49 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.35 2kks h ALA 16 CO 0.02 -0.52 -0.07 0.07 0.00 0.00 0.00 179.25 178.75 2kks h ARG 17 N -0.43 0.40 -0.03 0.00 0.11 -0.68 -2.05 114.38 111.70 2kks h ARG 17 Ca -0.02 -0.09 -0.16 0.00 0.10 0.00 0.00 59.98 59.80 2kks h ARG 17 Cb 0.34 -0.05 -0.01 0.00 1.11 0.00 0.00 29.97 31.35 2kks h ARG 17 CO 0.04 0.49 -0.71 0.37 0.10 0.00 0.00 179.97 180.26 2kks h GLN 18 N 0.38 0.17 0.00 0.08 4.15 -1.30 -3.17 115.11 115.42 2kks h GLN 18 Ca 0.08 -0.15 -0.02 0.00 0.77 0.00 0.00 58.65 59.33 2kks h GLN 18 Cb 0.37 0.03 -0.00 0.00 0.21 0.00 0.00 27.48 28.09 2kks h GLN 18 CO 0.02 0.81 -0.10 0.00 -1.93 0.00 0.00 178.83 177.63 2kks h ALA 19 N 1.15 0.96 -2.66 3.38 0.00 -0.53 -3.46 119.26 118.09 2kks h ALA 19 Ca -0.02 -0.09 -0.57 0.00 0.00 0.00 0.00 54.91 54.23 2kks h ALA 19 Cb 1.26 -0.02 0.15 0.00 0.00 0.00 0.00 17.79 19.19 2kks h ALA 19 CO 0.11 0.12 0.09 1.28 0.00 0.00 0.00 179.25 180.84 2kks n LEU 20 N -3.15 3.01 -1.28 0.00 4.77 -0.96 -1.27 117.00 118.12 2kks n LEU 20 Ca 0.02 0.88 -0.03 0.00 -0.03 0.00 0.00 56.01 56.86 2kks n LEU 20 Cb 0.49 -1.36 0.13 0.00 -2.33 0.00 0.00 43.42 40.36 2kks n LEU 20 CO 0.33 -1.84 0.66 -0.81 -1.33 0.00 0.00 177.39 174.39 2kks n PRO 21 N -0.49 2.18 -0.32 3.23 -0.05 -1.26 -5.06 135.00 133.23 2kks n PRO 21 Ca 0.12 -1.32 0.00 0.00 -0.05 0.00 0.00 63.50 62.25 2kks n PRO 21 Cb 0.45 -1.69 0.00 0.00 -0.05 0.00 0.00 33.50 32.21 2kks n PRO 21 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 175.50 175.54 2kks n ASN 22 N 0.06 0.00 -4.99 3.54 3.02 -0.39 -4.78 115.26 111.72 2kks n ASN 22 Ca 0.18 -0.76 -0.19 0.00 -0.03 0.00 0.00 54.58 53.78 2kks n ASN 22 Cb 0.81 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.98 2kks n ASN 22 CO 0.00 0.00 0.00 -1.83 -2.62 0.00 0.00 177.26 172.81 2kks s GLU 23 N -1.64 3.01 -0.17 3.52 4.04 -1.26 -4.46 118.70 121.74 2kks s GLU 23 Ca 0.00 -0.98 -0.02 0.00 0.04 0.00 0.00 54.97 54.02 2kks s GLU 23 Cb 0.00 -2.75 0.05 0.00 0.02 0.00 0.00 34.13 31.45 2kks s GLU 23 CO 0.00 -0.10 -0.00 0.00 -1.84 0.00 0.00 175.26 173.31 2kks s ALA 24 N -2.30 1.15 0.39 -0.84 0.00 -1.25 -4.81 121.76 114.10 2kks s ALA 24 Ca 0.48 -0.68 0.08 0.00 0.00 0.00 0.00 51.96 51.84 2kks s ALA 24 Cb -0.10 -1.10 -0.06 0.00 0.00 0.00 0.00 23.12 21.86 2kks s ALA 24 CO 0.33 -0.93 0.10 0.00 0.00 0.00 0.00 175.76 175.25 2kks n GLY 26 N -1.10 -0.83 3.35 0.00 0.00 -1.22 -3.14 105.19 102.25 2kks n GLY 26 Ca -0.03 -0.73 -0.25 0.00 0.00 0.00 0.00 46.02 45.01 2kks n GLY 26 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2kks s LEU 27 N 0.00 2.39 -0.13 0.99 1.43 0.68 -3.39 118.68 120.65 2kks s LEU 27 Ca 0.00 -0.81 0.01 0.00 -1.03 0.00 0.00 54.13 52.30 2kks s LEU 27 Cb 0.00 -0.98 -0.01 0.00 0.03 0.00 0.00 46.19 45.23 2kks s LEU 27 CO 0.00 0.06 -0.16 -0.76 0.23 0.00 0.00 176.35 175.72 2kks s LEU 28 N -2.41 2.51 0.02 1.79 1.43 -0.34 -1.00 118.68 120.68 2kks s LEU 28 Ca 0.15 -0.42 0.08 0.00 -1.03 0.00 0.00 54.13 52.90 2kks s LEU 28 Cb -0.08 -1.56 -0.02 0.00 0.03 0.00 0.00 46.19 44.56 2kks s LEU 28 CO 0.07 0.13 -0.23 -0.83 0.23 0.00 0.00 176.35 175.72 2kks s GLY 29 N 0.53 1.17 0.00 -3.19 0.00 -0.30 -0.31 107.32 105.23 2kks s GLY 29 Ca -0.10 -1.07 0.00 0.00 0.00 0.00 0.00 44.72 43.55 2kks s GLY 29 CO 0.04 -0.95 0.00 0.61 0.00 0.00 0.00 173.10 172.80 2kks n GLY 30 N 2.10 -0.56 3.38 0.20 0.00 -0.60 -0.90 105.19 108.81 2kks n GLY 30 Ca -0.16 -0.74 -0.32 0.00 0.00 0.00 0.00 46.02 44.79 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 -0.82 2.85 -0.21 1.61 0.52 -0.57 -1.24 118.95 121.08 2kks s ARG 31 Ca 0.00 -0.75 -0.04 0.00 -0.52 0.00 0.00 55.73 54.42 2kks s ARG 31 Cb 0.00 -2.41 -0.01 0.00 0.52 0.00 0.00 34.95 33.05 2kks s ARG 31 CO 0.00 0.40 -0.05 -0.98 0.02 0.00 0.00 175.30 174.69 2kks s ARG 32 N -0.17 3.39 -0.41 3.54 1.70 -1.26 -0.50 118.95 125.24 2kks s ARG 32 Ca -0.01 -0.62 0.08 0.00 -0.47 0.00 0.00 55.73 54.70 2kks s ARG 32 Cb -0.14 -2.97 0.43 0.00 -0.57 0.00 0.00 34.95 31.70 2kks s ARG 32 CO 0.03 -0.14 1.06 -3.47 -1.08 0.00 0.00 175.30 171.71 2kks n ASP 33 N 4.62 3.86 -1.95 -2.89 2.03 0.20 -4.97 116.55 117.46 2kks n ASP 33 Ca -0.18 -3.46 -0.02 0.00 0.52 0.00 0.00 54.79 51.65 2kks n ASP 33 Cb 0.51 -0.48 -0.01 0.00 -0.72 0.00 0.00 41.12 40.42 2kks n ASP 33 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2kks n GLY 34 N -0.36 -3.72 4.23 0.27 0.00 -1.26 -4.38 105.19 99.98 2kks n GLY 34 Ca 0.31 0.33 0.00 0.00 0.00 0.00 0.00 46.02 46.66 2kks n GLY 34 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kks n ASP 35 N 0.53 0.00 -4.81 1.61 2.03 -1.26 -4.92 116.55 109.74 2kks n ASP 35 Ca -0.11 0.00 -0.39 0.00 0.52 0.00 0.00 54.79 54.81 2kks n ASP 35 Cb 0.17 0.00 -0.06 0.00 -0.72 0.00 0.00 41.12 40.51 2kks n ASP 35 CO 0.00 0.00 0.00 -1.81 -1.92 0.00 0.00 177.20 173.47 2kks s ASP 36 N 0.00 7.08 -0.11 1.67 1.11 -1.26 -4.21 116.67 120.94 2kks s ASP 36 Ca 0.00 1.28 -0.01 0.00 0.18 0.00 0.00 52.55 54.00 2kks s ASP 36 Cb 0.00 -2.36 0.03 0.00 1.07 0.00 0.00 42.92 41.66 2kks s ASP 36 CO 0.00 0.27 -0.03 -0.60 1.18 0.00 0.00 175.17 175.99 2kks s ARG 37 N -1.11 1.05 -0.15 8.23 3.52 -1.25 -0.63 118.95 128.62 2kks s ARG 37 Ca 0.29 -0.17 0.02 0.00 -0.13 0.00 0.00 55.73 55.74 2kks s ARG 37 Cb -0.20 -1.47 0.01 0.00 -1.56 0.00 0.00 34.95 31.73 2kks s ARG 37 CO 0.19 -0.35 -0.22 -1.58 -0.81 0.00 0.00 175.30 172.54 2kks s TRP 38 N 1.82 2.69 -0.74 5.12 0.51 0.34 -0.78 118.94 127.89 2kks s TRP 38 Ca 0.04 -1.40 -0.22 0.00 -2.12 0.00 0.00 56.10 52.40 2kks s TRP 38 Cb -0.13 -1.83 0.08 0.00 -0.81 0.00 0.00 33.47 30.78 2kks s TRP 38 CO -0.07 -0.65 1.03 0.08 -0.51 0.00 0.00 176.95 176.84 2kks s VAL 39 N 0.89 4.39 -0.94 4.03 1.01 0.22 -1.52 120.40 128.48 2kks s VAL 39 Ca -0.05 -0.67 0.21 0.00 0.00 0.00 0.00 61.98 61.47 2kks s VAL 39 Cb -0.15 -4.73 -0.23 0.00 0.00 0.00 0.00 36.38 31.26 2kks s VAL 39 CO -0.04 -1.50 0.87 -0.62 0.00 0.00 0.00 175.10 173.82 2kks n GLU 40 N 7.51 0.08 -3.75 2.72 1.02 -0.83 -4.41 120.64 122.97 2kks n GLU 40 Ca 0.05 -0.01 -0.13 0.00 -0.02 0.00 0.00 57.16 57.04 2kks n GLU 40 Cb 0.47 -1.50 -0.09 0.00 -0.02 0.00 0.00 31.44 30.30 2kks n GLU 40 CO 0.00 0.00 0.00 -0.98 1.18 0.00 0.00 177.13 177.33 2kks s ARG 41 N -3.02 0.66 -0.03 3.49 1.70 -0.08 -4.98 118.95 116.70 2kks s ARG 41 Ca 0.07 -0.14 0.05 0.00 -0.47 0.00 0.00 55.73 55.23 2kks s ARG 41 Cb 0.16 0.30 -0.01 0.00 -0.57 0.00 0.00 34.95 34.83 2kks s ARG 41 CO 0.87 -0.18 -0.17 0.08 -1.08 0.00 0.00 175.30 174.82 2kks s VAL 42 N -1.24 1.35 -0.57 4.99 1.01 -1.26 -1.14 120.40 123.54 2kks s VAL 42 Ca -0.13 -0.69 0.04 0.00 0.00 0.00 0.00 61.98 61.20 2kks s VAL 42 Cb -0.05 -1.15 0.14 0.00 0.00 0.00 0.00 36.38 35.32 2kks s VAL 42 CO 0.04 0.39 0.33 -0.31 0.00 0.00 0.00 175.10 175.55 2kks s TYR 43 N -0.12 3.20 -0.58 5.22 2.02 -0.17 -4.97 117.35 121.94 2kks s TYR 43 Ca 0.00 -3.17 -0.26 0.00 -0.37 0.00 0.00 57.07 53.27 2kks s TYR 43 Cb -0.09 -2.71 -0.05 0.00 -0.40 0.00 0.00 41.96 38.70 2kks s TYR 43 CO 0.01 -0.69 2.16 -2.14 -1.57 0.00 0.00 175.55 173.32 2kks s PRO 44 N -0.59 2.31 0.72 -1.71 0.02 -1.26 -0.23 135.00 134.26 2kks s PRO 44 Ca 0.19 0.94 -0.05 0.00 0.02 0.00 0.00 61.00 62.11 2kks s PRO 44 Cb -0.19 -4.54 0.09 0.00 0.02 0.00 0.00 34.50 29.88 2kks s PRO 44 CO -0.05 -3.12 1.01 -1.17 -0.33 0.00 0.00 177.00 173.33 2kks s LEU 45 N 10.94 2.93 0.21 -5.54 2.96 -1.19 -4.98 118.68 124.02 2kks s LEU 45 Ca 0.83 0.10 -0.23 0.00 -0.22 0.00 0.00 54.13 54.61 2kks s LEU 45 Cb -0.14 -2.62 -0.08 0.00 0.50 0.00 0.00 46.19 43.85 2kks s LEU 45 CO 0.21 -1.75 0.77 0.21 -1.32 0.00 0.00 176.35 174.47 2kks s ASN 46 N -4.62 7.23 -0.67 3.68 2.47 -1.26 -4.72 114.94 117.05 2kks s ASN 46 Ca 0.63 1.56 -0.22 0.00 0.42 0.00 0.00 52.86 55.25 2kks s ASN 46 Cb -0.08 -2.47 0.08 0.00 -1.45 0.00 0.00 41.25 37.33 2kks s ASN 46 CO 0.45 0.10 0.96 0.20 -3.72 0.00 0.00 177.10 175.09 2kks s ASN 47 N -1.42 6.20 0.35 -4.21 -0.87 -1.26 -4.70 114.94 109.02 2kks s ASN 47 Ca 0.40 -1.07 0.04 0.00 -1.57 0.00 0.00 52.86 50.66 2kks s ASN 47 Cb -0.20 -2.41 0.64 0.00 -0.02 0.00 0.00 41.25 39.26 2kks s ASN 47 CO 0.23 -1.40 1.93 -0.07 -2.57 0.00 0.00 177.10 175.22 2kks h LEU 48 N 11.22 0.57 -8.53 0.60 -0.00 -1.89 -3.35 115.31 113.92 2kks h LEU 48 Ca -0.27 -0.07 -0.68 0.00 -0.00 0.00 0.00 57.88 56.87 2kks h LEU 48 Cb 1.07 -0.15 -0.23 0.00 -0.00 0.00 0.00 40.66 41.36 2kks h LEU 48 CO 1.18 0.53 -0.54 -1.81 -0.00 0.00 0.00 178.44 177.79 2kks s ASP 49 N -6.66 5.61 0.00 -0.43 1.11 -1.26 -4.97 116.67 110.06 2kks s ASP 49 Ca -0.08 -0.62 -0.04 0.00 0.18 0.00 0.00 52.55 51.98 2kks s ASP 49 Cb 0.16 -2.01 -0.19 0.00 1.07 0.00 0.00 42.92 41.95 2kks s ASP 49 CO 0.76 -0.24 3.10 0.00 1.18 0.00 0.00 175.17 179.97 2kks n GLN 50 N 4.99 1.67 -3.75 8.23 10.64 -1.26 -4.76 117.38 133.15 2kks n GLN 50 Ca -0.13 -0.69 -0.13 0.00 -1.83 0.00 0.00 57.00 54.21 2kks n GLN 50 Cb 0.48 -1.71 -0.10 0.00 -0.86 0.00 0.00 30.24 28.06 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 2.02 -0.33 0.00 2.61 0.01 -1.26 -5.03 113.70 111.71 2kks s SER 51 Ca 0.47 0.55 0.24 0.00 1.31 0.00 0.00 55.95 58.51 2kks s SER 51 Cb 0.22 0.62 1.41 0.00 0.21 0.00 0.00 66.02 68.48 2kks s SER 51 CO 0.00 -0.23 1.86 -2.65 0.41 0.00 0.00 173.24 172.62 2kks n PRO 52 N 2.36 0.91 0.07 12.44 -0.02 -1.26 -2.88 135.00 146.62 2kks n PRO 52 Ca -0.16 0.00 0.10 0.00 -2.02 0.00 0.00 63.50 61.42 2kks n PRO 52 Cb 0.57 -1.40 -0.04 0.00 -0.02 0.00 0.00 33.50 32.60 2kks n PRO 52 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 2kks n GLU 53 N -0.90 0.62 -4.60 -0.52 -0.58 -1.26 -4.92 120.64 108.48 2kks n GLU 53 Ca 0.18 0.07 -0.29 0.00 -0.42 0.00 0.00 57.16 56.69 2kks n GLU 53 Cb 0.08 -1.76 -0.14 0.00 -0.57 0.00 0.00 31.44 29.05 2kks n GLU 53 CO 0.00 0.00 0.00 -1.01 -0.48 0.00 0.00 177.13 175.64 2kks s HIS 54 N -3.34 2.29 -0.24 -0.32 3.76 -1.14 -5.11 115.29 111.18 2kks s HIS 54 Ca -0.02 -0.39 0.01 0.00 -0.15 0.00 0.00 55.06 54.50 2kks s HIS 54 Cb 0.10 -1.30 0.06 0.00 1.11 0.00 0.00 32.58 32.56 2kks s HIS 54 CO 0.82 0.25 -0.03 0.12 -0.85 0.00 0.00 174.74 175.04 2kks s PHE 55 N -0.96 2.31 -0.07 1.40 5.36 -1.26 -4.76 117.98 120.00 2kks s PHE 55 Ca 0.13 -1.74 -0.03 0.00 -0.96 0.00 0.00 56.93 54.33 2kks s PHE 55 Cb -0.10 -1.61 0.04 0.00 -0.34 0.00 0.00 43.02 41.02 2kks s PHE 55 CO 0.04 -0.78 0.15 -1.12 -1.46 0.00 0.00 175.22 172.05 2kks s SER 56 N 1.42 0.20 -0.07 6.13 0.01 -1.26 -5.03 113.70 115.11 2kks s SER 56 Ca -0.04 0.30 0.06 0.00 1.31 0.00 0.00 55.95 57.58 2kks s SER 56 Cb -0.19 0.21 -0.01 0.00 0.21 0.00 0.00 66.02 66.24 2kks s SER 56 CO -0.08 -0.18 -0.25 -0.04 0.41 0.00 0.00 173.24 173.11 2kks s MET 57 N 1.57 2.63 0.29 12.44 -1.94 -1.26 -2.58 119.30 130.44 2kks s MET 57 Ca -0.05 -0.89 -0.29 0.00 -1.71 0.00 0.00 55.69 52.75 2kks s MET 57 Cb -0.12 -2.17 -0.09 0.00 2.01 0.00 0.00 34.83 34.46 2kks s MET 57 CO -0.06 0.33 1.04 0.34 -0.01 0.00 0.00 175.02 176.66 2kks s ASP 58 N -0.05 7.32 0.28 3.03 -1.08 -1.26 -4.93 116.67 119.98 2kks s ASP 58 Ca -0.07 2.12 -0.01 0.00 -0.52 0.00 0.00 52.55 54.07 2kks s ASP 58 Cb -0.15 -2.61 0.47 0.00 -1.46 0.00 0.00 42.92 39.17 2kks s ASP 58 CO 0.05 -0.09 1.88 -0.65 0.52 0.00 0.00 175.17 176.88 2kks h PRO 59 N 3.71 1.07 -0.12 4.34 0.11 -1.99 -0.69 132.00 138.43 2kks h PRO 59 Ca -0.46 -0.06 -0.19 0.00 0.11 0.00 0.00 66.00 65.39 2kks h PRO 59 Cb 1.21 -0.24 -0.00 0.00 0.11 0.00 0.00 31.00 32.07 2kks h PRO 59 CO 0.67 0.71 -0.70 0.07 -0.21 0.00 0.00 178.00 178.53 2kks h ARG 60 N 1.10 0.54 -0.16 1.05 0.11 -1.99 0.21 114.38 115.24 2kks h ARG 60 Ca 0.44 -0.41 -0.18 0.00 0.10 0.00 0.00 59.98 59.92 2kks h ARG 60 Cb 0.24 0.08 -0.00 0.00 1.11 0.00 0.00 29.97 31.40 2kks h ARG 60 CO -0.18 1.04 -0.65 0.93 0.10 0.00 0.00 179.97 181.21 2kks h GLU 61 N 0.38 0.60 -0.08 0.08 5.08 -1.87 -2.47 114.58 116.30 2kks h GLU 61 Ca -0.03 -0.43 -0.02 0.00 -1.00 0.00 0.00 59.36 57.89 2kks h GLU 61 Cb 1.28 0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.60 2kks h GLU 61 CO 0.13 1.05 -0.02 1.96 -1.00 0.00 0.00 179.01 181.13 2kks h GLN 62 N 0.44 0.15 -0.48 2.33 4.20 -1.03 -2.97 115.11 117.75 2kks h GLN 62 Ca -0.01 -0.06 0.04 0.00 0.06 0.00 0.00 58.65 58.68 2kks h GLN 62 Cb 1.23 -0.01 -0.04 0.00 0.30 0.00 0.00 27.48 28.96 2kks h GLN 62 CO 0.12 0.47 0.25 1.25 -0.67 0.00 0.00 178.83 180.25 2kks h LEU 63 N -0.18 0.37 -1.19 1.46 5.85 -0.95 -1.32 115.31 119.35 2kks h LEU 63 Ca 0.02 0.02 -0.04 0.00 0.84 0.00 0.00 57.88 58.72 2kks h LEU 63 Cb 0.41 -0.05 -0.02 0.00 0.37 0.00 0.00 40.66 41.37 2kks h LEU 63 CO 0.01 0.26 0.08 0.74 -0.34 0.00 0.00 178.44 179.18 2kks h THR 64 N 0.49 1.20 -0.39 1.05 2.02 -1.50 0.20 112.91 115.99 2kks h THR 64 Ca 0.20 -0.74 -0.09 0.00 0.77 0.00 0.00 66.41 66.56 2kks h THR 64 Cb 0.09 0.80 -0.01 0.00 -1.74 0.00 0.00 68.15 67.29 2kks h THR 64 CO -0.13 0.26 -0.11 0.00 0.37 0.00 0.00 175.52 175.91 2kks h ALA 65 N 1.47 0.54 -0.24 6.16 0.00 -1.19 -2.51 119.26 123.50 2kks h ALA 65 Ca 0.14 -0.32 -0.08 0.00 0.00 0.00 0.00 54.91 54.64 2kks h ALA 65 Cb 0.28 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 2kks h ALA 65 CO 0.00 0.42 -0.21 0.28 0.00 0.00 0.00 179.25 179.74 2kks h VAL 66 N 0.57 1.25 -0.84 0.00 2.07 -0.80 -1.66 116.25 116.85 2kks h VAL 66 Ca 0.10 -1.16 0.04 0.00 0.82 0.00 0.00 66.70 66.49 2kks h VAL 66 Cb 0.63 1.31 -0.05 0.00 -1.52 0.00 0.00 31.29 31.66 2kks h VAL 66 CO 0.04 0.37 0.54 0.11 0.02 0.00 0.00 177.57 178.65 2kks h LYS 67 N 0.39 1.00 -0.13 1.57 1.57 -0.27 0.16 116.57 120.86 2kks h LYS 67 Ca 0.06 -0.06 -0.23 0.00 -1.87 0.00 0.00 60.65 58.55 2kks h LYS 67 Cb 0.60 -0.23 0.01 0.00 0.08 0.00 0.00 32.23 32.69 2kks h LYS 67 CO 0.04 0.66 -0.82 0.22 -0.57 0.00 0.00 179.45 178.98 2kks h ASP 68 N 1.03 0.94 -0.32 0.86 1.82 -1.27 -3.26 116.42 116.23 2kks h ASP 68 Ca 0.34 -0.64 0.02 0.00 -0.39 0.00 0.00 57.03 56.36 2kks h ASP 68 Cb 0.04 -0.28 -0.03 0.00 0.68 0.00 0.00 39.33 39.74 2kks h ASP 68 CO -0.13 1.44 0.16 -0.03 -1.61 0.00 0.00 179.24 179.07 2kks h MET 69 N 0.52 0.32 0.00 0.28 4.05 -0.60 -1.93 114.93 117.57 2kks h MET 69 Ca -0.06 -0.02 -0.02 0.00 -0.28 0.00 0.00 59.70 59.31 2kks h MET 69 Cb 1.46 -0.07 -0.00 0.00 -0.80 0.00 0.00 31.60 32.18 2kks h MET 69 CO 0.17 0.21 -0.10 0.07 0.23 0.00 0.00 176.91 177.49 2kks h ARG 70 N 0.33 0.00 -0.77 0.39 0.11 -0.81 -2.13 114.38 111.50 2kks h ARG 70 Ca 0.13 0.00 -0.04 0.00 0.10 0.00 0.00 59.98 60.17 2kks h ARG 70 Cb 0.05 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 31.09 2kks h ARG 70 CO -0.09 0.10 0.32 -0.22 0.10 0.00 0.00 179.97 180.18 2kks h LYS 71 N 0.00 1.14 -0.26 0.08 3.64 -1.38 -2.21 116.57 117.58 2kks h LYS 71 Ca -0.00 -0.20 0.00 0.00 -1.27 0.00 0.00 60.65 59.18 2kks h LYS 71 Cb 0.23 -0.19 0.00 0.00 -0.41 0.00 0.00 32.23 31.86 2kks h LYS 71 CO 0.01 0.91 0.00 0.09 -2.27 0.00 0.00 179.45 178.20 2kks n ASN 72 N -4.33 2.02 -0.48 4.20 4.13 -1.08 -4.90 115.26 114.83 2kks n ASN 72 Ca 0.07 -1.82 -0.04 0.00 1.68 0.00 0.00 54.58 54.47 2kks n ASN 72 Cb 0.17 -0.17 -0.00 0.00 -1.54 0.00 0.00 39.78 38.24 2kks n ASN 72 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2kks n GLY 73 N 1.18 0.23 3.93 7.41 0.00 -0.83 -5.05 105.19 112.05 2kks n GLY 73 Ca 0.16 -0.71 -0.20 0.00 0.00 0.00 0.00 46.02 45.27 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 -2.23 3.02 0.19 1.61 0.51 -0.82 -4.95 118.94 116.27 2kks s TRP 74 Ca 0.00 -0.25 0.03 0.00 -2.12 0.00 0.00 56.10 53.76 2kks s TRP 74 Cb -0.00 -1.90 -0.05 0.00 -0.81 0.00 0.00 33.47 30.71 2kks s TRP 74 CO 0.01 0.08 -0.03 0.14 -0.51 0.00 0.00 176.95 176.64 2kks s VAL 75 N -2.23 0.96 -0.21 4.03 -7.23 -0.37 -4.00 120.40 111.34 2kks s VAL 75 Ca 0.43 -2.02 -0.29 0.00 -1.81 0.00 0.00 61.98 58.28 2kks s VAL 75 Cb -0.08 -2.16 0.00 0.00 0.56 0.00 0.00 36.38 34.71 2kks s VAL 75 CO 0.29 -0.47 1.11 -0.32 -0.31 0.00 0.00 175.10 175.40 2kks s MET 76 N -3.85 4.24 0.00 4.82 1.75 -1.26 -1.56 119.30 123.44 2kks s MET 76 Ca 0.24 1.44 0.23 0.00 -1.25 0.00 0.00 55.69 56.35 2kks s MET 76 Cb 0.05 -3.69 0.72 0.00 2.84 0.00 0.00 34.83 34.75 2kks s MET 76 CO 0.05 -0.67 1.54 1.28 -0.65 0.00 0.00 175.02 176.57 2kks n LEU 77 N 6.45 1.98 0.00 4.11 4.77 0.58 -4.97 117.00 129.92 2kks n LEU 77 Ca 0.13 -0.80 0.00 0.00 -0.03 0.00 0.00 56.01 55.31 2kks n LEU 77 Cb 0.46 -0.10 0.00 0.00 -2.33 0.00 0.00 43.42 41.44 2kks n LEU 77 CO 0.54 0.40 0.00 0.61 -1.33 0.00 0.00 177.39 177.60 2kks n GLY 78 N 1.21 0.56 3.15 -0.72 0.00 -1.25 -3.56 105.19 104.57 2kks n GLY 78 Ca 0.17 -2.19 -0.10 0.00 0.00 0.00 0.00 46.02 43.90 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 0.31 0.07 1.61 2.20 -1.23 -1.20 114.94 112.71 2kks s ASN 79 Ca 0.00 -1.20 0.09 0.00 -0.94 0.00 0.00 52.86 50.81 2kks s ASN 79 Cb 0.00 0.30 -0.03 0.00 -2.00 0.00 0.00 41.25 39.51 2kks s ASN 79 CO 0.00 -0.73 -0.25 0.72 -2.94 0.00 0.00 177.10 173.90 2kks s PHE 80 N -4.04 2.21 0.05 1.54 -0.71 -1.22 -2.48 117.98 113.32 2kks s PHE 80 Ca 0.24 -0.40 0.09 0.00 -1.04 0.00 0.00 56.93 55.82 2kks s PHE 80 Cb 0.07 -1.28 -0.03 0.00 -1.21 0.00 0.00 43.02 40.58 2kks s PHE 80 CO 0.01 0.19 -0.26 -1.01 -1.34 0.00 0.00 175.22 172.82 2kks s HIS 81 N -0.91 2.33 -0.04 3.49 3.76 0.14 -3.43 115.29 120.63 2kks s HIS 81 Ca 0.11 -0.41 0.06 0.00 -0.15 0.00 0.00 55.06 54.68 2kks s HIS 81 Cb -0.10 -1.39 -0.02 0.00 1.11 0.00 0.00 32.58 32.18 2kks s HIS 81 CO 0.03 0.14 -0.22 -1.12 -0.85 0.00 0.00 174.74 172.72 2kks s SER 82 N -1.27 3.39 -0.07 1.40 0.01 -0.97 -0.43 113.70 115.74 2kks s SER 82 Ca 0.12 -0.39 -0.00 0.00 1.31 0.00 0.00 55.95 56.98 2kks s SER 82 Cb -0.10 -0.68 -0.03 0.00 0.21 0.00 0.00 66.02 65.42 2kks s SER 82 CO 0.02 0.30 -0.04 -1.00 0.41 0.00 0.00 173.24 172.93 2kks s HIS 83 N -0.48 3.02 -0.14 2.43 3.76 0.92 -3.90 115.29 120.90 2kks s HIS 83 Ca 0.06 0.08 -0.13 0.00 -0.15 0.00 0.00 55.06 54.92 2kks s HIS 83 Cb -0.11 -1.74 -0.11 0.00 1.11 0.00 0.00 32.58 31.73 2kks s HIS 83 CO 0.01 0.38 0.21 -1.00 -0.85 0.00 0.00 174.74 173.49 2kks h PRO 84 N 5.21 0.00 0.00 8.40 0.14 -1.86 0.25 132.00 144.14 2kks h PRO 84 Ca -0.49 0.00 -0.03 0.00 0.14 0.00 0.00 66.00 65.62 2kks h PRO 84 Cb 1.18 0.00 -0.06 0.00 0.14 0.00 0.00 31.00 32.26 2kks h PRO 84 CO 0.53 0.43 -0.47 0.00 0.14 0.00 0.00 178.00 178.63 2kks n ALA 85 N -3.00 3.04 -2.56 -0.56 0.00 -1.26 -2.48 120.51 113.69 2kks n ALA 85 Ca -0.09 -2.86 -0.15 0.00 0.00 0.00 0.00 53.44 50.33 2kks n ALA 85 Cb 0.29 -0.43 -0.11 0.00 0.00 0.00 0.00 19.45 19.20 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 -2.46 0.98 1.10 0.00 -4.23 -1.26 -4.93 115.64 104.84 2kks s THR 86 Ca 0.34 -1.53 -0.14 0.00 -1.18 0.00 0.00 61.69 59.17 2kks s THR 86 Cb 0.33 -1.25 0.24 0.00 1.34 0.00 0.00 72.50 73.16 2kks s THR 86 CO -0.06 -0.46 1.07 -2.84 -0.54 0.00 0.00 174.62 171.79 2kks s PRO 87 N -2.47 -0.39 -1.01 3.99 0.02 -1.26 -4.39 135.00 129.50 2kks s PRO 87 Ca 0.03 0.42 -0.18 0.00 0.02 0.00 0.00 61.00 61.29 2kks s PRO 87 Cb -0.05 -1.65 0.13 0.00 0.02 0.00 0.00 34.50 32.95 2kks s PRO 87 CO 0.01 -3.26 1.24 0.00 -0.33 0.00 0.00 177.00 174.66 2kks s ALA 88 N -2.84 3.42 -0.21 -1.55 0.00 -1.26 -4.83 121.76 114.49 2kks s ALA 88 Ca 0.67 -2.84 -0.26 0.00 0.00 0.00 0.00 51.96 49.53 2kks s ALA 88 Cb -0.18 -4.13 0.07 0.00 0.00 0.00 0.00 23.12 18.87 2kks s ALA 88 CO 0.59 -3.02 0.69 0.50 0.00 0.00 0.00 175.76 174.52 2kks s ARG 89 N 2.75 0.88 -0.20 0.00 3.52 -1.26 -5.00 118.95 119.65 2kks s ARG 89 Ca 0.37 0.78 -0.28 0.00 -0.13 0.00 0.00 55.73 56.46 2kks s ARG 89 Cb -0.04 0.42 -0.05 0.00 -1.56 0.00 0.00 34.95 33.73 2kks s ARG 89 CO -0.07 -0.16 2.07 -2.14 -0.81 0.00 0.00 175.30 174.19 2kks s PRO 90 N -0.05 3.37 0.84 5.12 0.02 -1.26 -4.98 135.00 138.07 2kks s PRO 90 Ca -0.03 2.00 -0.12 0.00 0.02 0.00 0.00 61.00 62.86 2kks s PRO 90 Cb -0.04 -4.29 0.10 0.00 0.02 0.00 0.00 34.50 30.30 2kks s PRO 90 CO 0.03 -1.82 1.17 -1.12 -0.33 0.00 0.00 177.00 174.93 2kks s SER 91 N 7.02 4.16 0.30 2.53 0.01 -1.26 -4.80 113.70 121.67 2kks s SER 91 Ca 0.93 0.83 0.02 0.00 1.31 0.00 0.00 55.95 59.04 2kks s SER 91 Cb -0.32 -1.34 0.57 0.00 0.21 0.00 0.00 66.02 65.15 2kks s SER 91 CO 0.35 -2.13 1.88 0.00 0.41 0.00 0.00 173.24 173.76 2kks h ALA 92 N -1.21 1.56 -0.18 1.44 0.00 -1.99 0.90 119.26 119.79 2kks h ALA 92 Ca -0.47 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.42 2kks h ALA 92 Cb 1.33 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 2kks h ALA 92 CO 0.64 0.25 0.07 0.93 0.00 0.00 0.00 179.25 181.15 2kks h GLU 93 N 0.98 0.26 -0.65 0.00 3.07 -1.99 -2.19 114.58 114.07 2kks h GLU 93 Ca 0.43 -0.05 -0.02 0.00 -0.50 0.00 0.00 59.36 59.22 2kks h GLU 93 Cb 0.37 -0.04 -0.03 0.00 -0.84 0.00 0.00 28.75 28.20 2kks h GLU 93 CO -0.19 0.34 0.30 -0.44 -1.40 0.00 0.00 179.01 177.62 2kks h ASP 94 N 0.13 0.83 -0.30 1.42 3.32 -1.68 -1.46 116.42 118.68 2kks h ASP 94 Ca 0.06 -0.09 -0.11 0.00 0.02 0.00 0.00 57.03 56.91 2kks h ASP 94 Cb 0.17 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 39.50 2kks h ASP 94 CO -0.00 0.71 -0.20 0.50 -1.72 0.00 0.00 179.24 178.52 2kks h LYS 95 N 0.91 0.76 0.00 3.56 3.11 -0.70 -2.22 116.57 122.00 2kks h LYS 95 Ca 0.22 -0.29 0.00 0.00 -2.81 0.00 0.00 60.65 57.77 2kks h LYS 95 Cb 0.10 -0.04 0.00 0.00 -1.00 0.00 0.00 32.23 31.29 2kks h LYS 95 CO -0.03 0.90 0.00 0.00 -2.81 0.00 0.00 179.45 177.51 2kks h ARG 96 N 0.67 0.00 -0.62 1.90 3.08 -0.94 -2.82 114.38 115.66 2kks h ARG 96 Ca 0.10 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.15 2kks h ARG 96 Cb 0.70 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.75 2kks h ARG 96 CO 0.05 0.00 0.00 1.28 -1.07 0.00 0.00 179.97 180.23 2kks n LEU 97 N -2.94 3.75 -4.40 3.04 4.77 -0.59 -4.80 117.00 115.82 2kks n LEU 97 Ca 0.03 -1.89 -0.44 0.00 -0.03 0.00 0.00 56.01 53.68 2kks n LEU 97 Cb 0.42 -0.50 -0.04 0.00 -2.33 0.00 0.00 43.42 40.97 2kks n LEU 97 CO 0.30 0.65 0.54 0.00 -1.33 0.00 0.00 177.39 177.55 2kks s ALA 98 N -1.76 3.32 -0.83 -1.18 0.00 -1.02 -4.80 121.76 115.49 2kks s ALA 98 Ca 0.39 -2.13 0.19 0.00 0.00 0.00 0.00 51.96 50.41 2kks s ALA 98 Cb 0.25 -3.65 -0.21 0.00 0.00 0.00 0.00 23.12 19.51 2kks s ALA 98 CO 0.19 -2.51 0.77 1.19 0.00 0.00 0.00 175.76 175.40 2kks n PHE 99 N 6.77 0.00 -3.89 0.00 3.72 -1.26 -4.72 117.46 118.08 2kks n PHE 99 Ca -0.07 0.00 -0.29 0.00 -0.05 0.00 0.00 57.45 57.04 2kks n PHE 99 Cb 0.44 -0.03 -0.12 0.00 -0.94 0.00 0.00 39.48 38.83 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 -2.86 4.80 0.52 4.37 1.01 -1.26 -4.92 116.67 118.33 2kks s ASP 100 Ca 0.06 -3.62 0.32 0.00 0.71 0.00 0.00 52.55 50.03 2kks s ASP 100 Cb 0.14 -1.66 1.26 0.00 1.01 0.00 0.00 42.92 43.67 2kks s ASP 100 CO 0.77 -0.13 1.94 -0.65 0.21 0.00 0.00 175.17 177.30 2kks h PRO 101 N 5.75 0.00 0.00 8.23 0.11 -1.85 -2.82 132.00 141.43 2kks h PRO 101 Ca 0.09 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.20 2kks h PRO 101 Cb 0.80 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.91 2kks h PRO 101 CO 0.72 0.00 -0.75 0.45 -0.21 0.00 0.00 178.00 178.21 2kks n SER 102 N -3.03 0.65 -2.58 -2.05 2.88 -1.26 -4.64 113.62 103.58 2kks n SER 102 Ca 0.01 -0.41 -0.04 0.00 -1.33 0.00 0.00 58.87 57.10 2kks n SER 102 Cb 0.32 0.56 0.01 0.00 -0.75 0.00 0.00 64.21 64.34 2kks n SER 102 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 2kks n LEU 103 N -1.63 0.00 -4.23 2.46 4.77 -1.06 -5.13 117.00 112.17 2kks n LEU 103 Ca 0.04 -0.53 -0.30 0.00 -0.03 0.00 0.00 56.01 55.20 2kks n LEU 103 Cb 0.36 -0.06 -0.16 0.00 -2.33 0.00 0.00 43.42 41.23 2kks n LEU 103 CO 0.38 -0.47 -0.55 -0.44 -1.33 0.00 0.00 177.39 174.99 2kks s SER 104 N -1.70 2.78 -0.37 -1.43 0.01 -1.23 -4.52 113.70 107.23 2kks s SER 104 Ca 0.10 -0.46 -0.10 0.00 1.31 0.00 0.00 55.95 56.81 2kks s SER 104 Cb -0.01 -0.69 0.03 0.00 0.21 0.00 0.00 66.02 65.57 2kks s SER 104 CO 0.07 0.23 0.19 -0.31 0.41 0.00 0.00 173.24 173.82 2kks s TYR 105 N -0.17 3.25 0.12 2.43 2.02 0.76 -3.53 117.35 122.22 2kks s TYR 105 Ca -0.02 -1.10 -0.24 0.00 -0.37 0.00 0.00 57.07 55.34 2kks s TYR 105 Cb -0.12 -2.43 -0.07 0.00 -0.40 0.00 0.00 41.96 38.94 2kks s TYR 105 CO 0.03 -0.68 0.73 -0.51 -1.57 0.00 0.00 175.55 173.55 2kks s LEU 106 N 1.51 4.55 -0.13 -1.29 1.02 -1.04 -1.23 118.68 122.07 2kks s LEU 106 Ca 0.01 1.52 0.02 0.00 0.02 0.00 0.00 54.13 55.70 2kks s LEU 106 Cb -0.19 -3.20 0.01 0.00 0.02 0.00 0.00 46.19 42.83 2kks s LEU 106 CO 0.06 0.17 -0.17 -0.63 0.02 0.00 0.00 176.35 175.80 2kks s ILE 107 N -0.86 1.69 -0.21 -0.59 1.01 -0.81 0.28 121.20 121.71 2kks s ILE 107 Ca 0.35 -0.75 -0.07 0.00 0.00 0.00 0.00 60.65 60.18 2kks s ILE 107 Cb -0.22 -1.54 -0.04 0.00 0.01 0.00 0.00 42.46 40.68 2kks s ILE 107 CO 0.24 0.48 0.07 -0.63 0.00 0.00 0.00 174.94 175.10 2kks s ILE 108 N 1.04 4.61 -0.28 2.92 1.01 0.42 -3.06 121.20 127.87 2kks s ILE 108 Ca -0.04 -0.08 -0.10 0.00 0.00 0.00 0.00 60.65 60.42 2kks s ILE 108 Cb -0.15 -3.11 -0.04 0.00 0.01 0.00 0.00 42.46 39.17 2kks s ILE 108 CO -0.04 0.40 0.17 -0.55 0.00 0.00 0.00 174.94 174.92 2kks s SER 109 N 0.94 5.85 -0.09 3.58 0.15 0.19 -0.05 113.70 124.27 2kks s SER 109 Ca 0.04 -0.06 0.19 0.00 0.70 0.00 0.00 55.95 56.82 2kks s SER 109 Cb -0.14 -2.08 0.70 0.00 -1.71 0.00 0.00 66.02 62.79 2kks s SER 109 CO 0.03 -0.05 1.60 0.18 1.20 0.00 0.00 173.24 176.20 2kks n LEU 110 N 5.04 4.52 0.27 3.45 7.99 0.08 -2.18 117.00 136.17 2kks n LEU 110 Ca -0.14 -2.28 0.10 0.00 -0.01 0.00 0.00 56.01 53.68 2kks n LEU 110 Cb 0.52 -0.56 0.72 0.00 -0.11 0.00 0.00 43.42 43.99 2kks n LEU 110 CO 0.33 0.83 1.06 0.00 -1.51 0.00 0.00 177.39 178.10 2kks h ALA 111 N 4.18 1.79 -3.30 -1.18 0.00 -1.64 -3.20 119.26 115.90 2kks h ALA 111 Ca 0.00 -0.02 -0.63 0.00 0.00 0.00 0.00 54.91 54.25 2kks h ALA 111 Cb 1.34 -0.00 -0.41 0.00 0.00 0.00 0.00 17.79 18.71 2kks h ALA 111 CO 0.18 0.03 -0.62 -2.00 0.00 0.00 0.00 179.25 176.84 2kks s GLU 112 N -4.85 2.05 0.53 0.00 2.56 -1.26 -4.98 118.70 112.75 2kks s GLU 112 Ca -0.05 -2.75 0.36 0.00 0.00 0.00 0.00 54.97 52.53 2kks s GLU 112 Cb 0.16 -3.29 1.92 0.00 2.00 0.00 0.00 34.13 34.92 2kks s GLU 112 CO 0.63 -1.15 2.09 -1.35 -0.56 0.00 0.00 175.26 174.92 2kks h PRO 113 N 6.27 0.00 0.00 4.30 0.11 -1.89 0.14 132.00 140.93 2kks h PRO 113 Ca -0.03 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 66.04 2kks h PRO 113 Cb 0.86 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.97 2kks h PRO 113 CO 0.69 0.00 -0.89 1.96 -0.21 0.00 0.00 178.00 179.55 2kks h GLN 114 N 0.00 0.00 -2.06 1.05 4.20 -1.93 -3.41 115.11 112.95 2kks h GLN 114 Ca 0.00 0.00 -0.49 0.00 0.06 0.00 0.00 58.65 58.22 2kks h GLN 114 Cb 0.03 0.00 -0.33 0.00 0.30 0.00 0.00 27.48 27.48 2kks h GLN 114 CO 0.00 0.09 -0.87 0.15 -0.67 0.00 0.00 178.83 177.53 2kks s LYS 115 N -3.23 0.93 0.13 1.46 -0.14 0.47 -5.12 119.74 114.23 2kks s LYS 115 Ca 0.01 -1.86 -0.31 0.00 -1.36 0.00 0.00 55.97 52.44 2kks s LYS 115 Cb 0.09 -1.11 -0.09 0.00 -1.68 0.00 0.00 37.83 35.04 2kks s LYS 115 CO 0.77 -1.37 1.46 -1.25 -0.76 0.00 0.00 175.35 174.20 2kks s PRO 116 N 0.27 4.28 -0.25 -1.68 0.04 -1.08 -4.57 135.00 132.01 2kks s PRO 116 Ca 0.32 2.18 -0.22 0.00 0.04 0.00 0.00 61.00 63.32 2kks s PRO 116 Cb 0.03 -3.21 -0.01 0.00 0.04 0.00 0.00 34.50 31.34 2kks s PRO 116 CO -0.16 -0.50 0.70 0.08 0.04 0.00 0.00 177.00 177.16 2kks s VAL 117 N 1.12 4.93 -0.20 -0.36 1.01 -0.92 -4.87 120.40 121.10 2kks s VAL 117 Ca 0.67 1.29 0.00 0.00 0.00 0.00 0.00 61.98 63.93 2kks s VAL 117 Cb -0.39 -4.00 0.02 0.00 0.00 0.00 0.00 36.38 32.00 2kks s VAL 117 CO 0.31 -0.02 -0.15 0.00 0.00 0.00 0.00 175.10 175.24 2kks s LYS 119 N 1.30 0.75 -0.19 0.00 1.02 -1.17 -4.84 119.74 116.61 2kks s LYS 119 Ca 0.03 -1.12 -0.08 0.00 0.02 0.00 0.00 55.97 54.81 2kks s LYS 119 Cb -0.14 0.27 -0.04 0.00 -0.52 0.00 0.00 37.83 37.40 2kks s LYS 119 CO -0.10 -0.20 0.09 0.45 -0.92 0.00 0.00 175.35 174.68 2kks s SER 120 N -2.91 5.81 -0.09 2.83 0.15 -0.92 -1.92 113.70 116.65 2kks s SER 120 Ca 0.08 0.11 0.04 0.00 0.70 0.00 0.00 55.95 56.88 2kks s SER 120 Cb 0.06 -2.01 0.00 0.00 -1.71 0.00 0.00 66.02 62.37 2kks s SER 120 CO -0.09 0.16 -0.23 -0.36 1.20 0.00 0.00 173.24 173.92 2kks s PHE 121 N 0.48 2.42 -0.48 3.44 0.08 -0.37 0.15 117.98 123.69 2kks s PHE 121 Ca 0.05 -0.98 -0.19 0.00 0.12 0.00 0.00 56.93 55.93 2kks s PHE 121 Cb -0.12 -1.63 0.05 0.00 -0.57 0.00 0.00 43.02 40.75 2kks s PHE 121 CO 0.00 -0.40 0.61 -0.51 -0.10 0.00 0.00 175.22 174.82 2kks s LEU 122 N 0.36 4.86 -0.49 -0.37 1.43 0.13 -0.17 118.68 124.43 2kks s LEU 122 Ca -0.18 -0.78 -0.23 0.00 -1.03 0.00 0.00 54.13 51.91 2kks s LEU 122 Cb -0.18 -2.49 0.03 0.00 0.03 0.00 0.00 46.19 43.59 2kks s LEU 122 CO 0.08 -0.84 0.83 -0.63 0.23 0.00 0.00 176.35 176.03 2kks s ILE 123 N 2.61 4.57 0.00 -0.59 1.01 -1.26 -0.24 121.20 127.30 2kks s ILE 123 Ca 0.16 0.29 0.00 0.00 0.00 0.00 0.00 60.65 61.11 2kks s ILE 123 Cb -0.18 -4.40 0.00 0.00 0.01 0.00 0.00 42.46 37.89 2kks s ILE 123 CO 0.13 -0.87 0.00 0.29 0.00 0.00 0.00 174.94 174.49 2kks n LYS 124 N 6.95 1.49 0.22 2.79 5.02 0.57 -4.26 118.16 130.93 2kks n LYS 124 Ca 0.01 0.00 -0.15 0.00 -2.02 0.00 0.00 58.31 56.15 2kks n LYS 124 Cb 0.48 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 35.40 2kks n LYS 124 CO 0.00 0.00 0.00 -0.22 -0.52 0.00 0.00 177.40 176.66 2kks h LYS 125 N 0.00 -0.50 0.05 1.97 1.63 -1.95 -3.37 116.57 114.40 2kks h LYS 125 Ca 0.00 0.03 -0.00 0.00 -0.85 0.00 0.00 60.65 59.83 2kks h LYS 125 Cb 0.00 0.11 0.00 0.00 -0.60 0.00 0.00 32.23 31.74 2kks h LYS 125 CO 0.00 -0.28 -0.02 -0.44 -3.45 0.00 0.00 179.45 175.26 2kks h ASP 126 N -0.61 -0.05 0.00 4.20 5.19 -2.00 -3.50 116.42 119.65 2kks h ASP 126 Ca -0.05 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.36 2kks h ASP 126 Cb 0.45 0.01 0.00 0.00 0.18 0.00 0.00 39.33 39.97 2kks h ASP 126 CO 0.09 0.06 0.00 0.61 -3.12 0.00 0.00 179.24 176.88 2kks n GLY 127 N 1.37 5.18 3.45 2.75 0.00 -1.26 -5.16 105.19 111.52 2kks n GLY 127 Ca -0.01 -0.79 -0.32 0.00 0.00 0.00 0.00 46.02 44.90 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 2.86 -0.15 1.61 0.11 -1.26 -0.32 120.40 124.53 2kks s VAL 128 Ca 0.00 -0.95 0.00 0.00 -2.93 0.00 0.00 61.98 58.11 2kks s VAL 128 Cb 0.00 -2.14 -0.00 0.00 -1.53 0.00 0.00 36.38 32.71 2kks s VAL 128 CO 0.00 0.49 -0.16 -0.62 -3.33 0.00 0.00 175.10 171.48 2kks s ASP 129 N -1.01 3.61 -0.06 3.54 2.15 0.66 -4.94 116.67 120.62 2kks s ASP 129 Ca 0.13 -0.48 -0.21 0.00 0.43 0.00 0.00 52.55 52.42 2kks s ASP 129 Cb -0.10 -1.55 -0.04 0.00 -0.30 0.00 0.00 42.92 40.92 2kks s ASP 129 CO 0.02 0.09 0.62 -0.70 -0.17 0.00 0.00 175.17 175.03 2kks s GLU 130 N 0.79 4.38 -0.06 4.34 2.12 -1.26 0.19 118.70 129.21 2kks s GLU 130 Ca -0.06 0.74 0.05 0.00 0.36 0.00 0.00 54.97 56.06 2kks s GLU 130 Cb -0.15 -3.42 -0.02 0.00 0.26 0.00 0.00 34.13 30.80 2kks s GLU 130 CO 0.00 0.17 -0.20 -2.00 -0.54 0.00 0.00 175.26 172.69 2kks s GLU 131 N 0.48 2.58 0.34 4.30 2.56 0.12 -4.96 118.70 124.12 2kks s GLU 131 Ca 0.33 -0.82 -0.06 0.00 0.00 0.00 0.00 54.97 54.42 2kks s GLU 131 Cb -0.17 -2.27 -0.05 0.00 2.00 0.00 0.00 34.13 33.64 2kks s GLU 131 CO 0.16 0.46 0.62 -1.83 -0.56 0.00 0.00 175.26 174.11 2kks s GLU 132 N -0.32 3.64 -0.15 4.30 -1.05 -1.26 -2.16 118.70 121.69 2kks s GLU 132 Ca 0.02 0.09 -0.03 0.00 -0.15 0.00 0.00 54.97 54.90 2kks s GLU 132 Cb -0.13 -2.56 -0.02 0.00 -0.44 0.00 0.00 34.13 30.98 2kks s GLU 132 CO 0.02 0.11 -0.06 0.42 0.95 0.00 0.00 175.26 176.70 2kks s ILE 133 N -2.24 3.73 -0.25 1.83 1.01 -1.26 -2.79 121.20 121.22 2kks s ILE 133 Ca 0.45 -0.42 -0.10 0.00 0.00 0.00 0.00 60.65 60.58 2kks s ILE 133 Cb -0.10 -2.62 -0.05 0.00 0.01 0.00 0.00 42.46 39.70 2kks s ILE 133 CO 0.32 0.50 0.15 -0.63 0.00 0.00 0.00 174.94 175.29 2kks s ILE 134 N 0.33 5.21 -0.18 2.92 1.09 0.56 -5.00 121.20 126.14 2kks s ILE 134 Ca -0.05 0.13 -0.15 0.00 -1.10 0.00 0.00 60.65 59.47 2kks s ILE 134 Cb -0.14 -3.44 -0.04 0.00 -1.06 0.00 0.00 42.46 37.77 2kks s ILE 134 CO 0.03 0.32 0.36 -0.76 -0.10 0.00 0.00 174.94 174.80 2kks s LEU 135 N 1.29 4.20 0.10 2.97 1.43 -1.26 -1.82 118.68 125.60 2kks s LEU 135 Ca 0.07 0.54 -0.17 0.00 -1.03 0.00 0.00 54.13 53.54 2kks s LEU 135 Cb -0.14 -2.47 -0.07 0.00 0.03 0.00 0.00 46.19 43.53 2kks s LEU 135 CO 0.06 -0.00 0.55 -0.54 0.23 0.00 0.00 176.35 176.66 2kks s LYS 136 N 0.92 4.09 0.39 1.70 -0.14 0.37 -4.93 119.74 122.14 2kks s LYS 136 Ca 0.19 0.62 0.14 0.00 -1.36 0.00 0.00 55.97 55.56 2kks s LYS 136 Cb -0.14 -3.11 0.79 0.00 -1.68 0.00 0.00 37.83 33.69 2kks s LYS 136 CO 0.07 0.57 1.85 0.93 -0.76 0.00 0.00 175.35 178.01 2kks h GLU 137 N 4.13 0.00 -3.66 1.68 3.07 -1.96 -0.92 114.58 116.91 2kks h GLU 137 Ca -0.49 0.00 -0.15 0.00 -0.50 0.00 0.00 59.36 58.22 2kks h GLU 137 Cb 1.21 0.00 -0.06 0.00 -0.84 0.00 0.00 28.75 29.06 2kks h GLU 137 CO 0.64 0.34 -0.02 -2.00 -1.40 0.00 0.00 179.01 176.57 2kks s GLU 138 N -4.19 1.94 0.49 2.33 2.12 -1.26 -4.63 118.70 115.50 2kks s GLU 138 Ca -0.03 -1.54 -0.23 0.00 0.36 0.00 0.00 54.97 53.54 2kks s GLU 138 Cb 0.14 0.51 -0.06 0.00 0.26 0.00 0.00 34.13 34.98 2kks s GLU 138 CO 0.71 -0.84 1.25 -0.51 -0.54 0.00 0.00 175.26 175.33 2kks s LEU 139 N -3.14 3.96 0.23 2.70 1.43 -1.26 -4.81 118.68 117.80 2kks s LEU 139 Ca 0.24 2.52 -0.06 0.00 -1.03 0.00 0.00 54.13 55.80 2kks s LEU 139 Cb -0.02 -4.23 -0.06 0.00 0.03 0.00 0.00 46.19 41.91 2kks s LEU 139 CO 0.15 -1.18 0.49 -0.70 0.23 0.00 0.00 176.35 175.34 2kks s GLU 140 N -2.75 3.66 -0.05 1.70 2.56 -1.26 -5.09 118.70 117.47 2kks s GLU 140 Ca 0.66 0.02 -0.07 0.00 0.00 0.00 0.00 54.97 55.58 2kks s GLU 140 Cb -0.34 -2.71 -0.04 0.00 2.00 0.00 0.00 34.13 33.03 2kks s GLU 140 CO 0.41 0.32 0.22 -3.38 -0.56 0.00 0.00 175.26 172.27 2kks s HIS 141 N -1.90 3.60 -0.17 5.30 -3.43 -1.26 -5.01 115.29 112.42 2kks s HIS 141 Ca 0.44 0.56 -0.16 0.00 -0.80 0.00 0.00 55.06 55.10 2kks s HIS 141 Cb -0.11 -1.97 -0.22 0.00 -1.43 0.00 0.00 32.58 28.84 2kks s HIS 141 CO 0.26 0.67 0.30 0.45 -2.00 0.00 0.00 174.74 174.42 2kks h HIS 142 N 4.43 0.20 -3.21 0.38 3.86 -2.07 -3.48 115.15 115.27 2kks h HIS 142 Ca -0.52 -0.15 -0.46 0.00 -1.16 0.00 0.00 60.37 58.09 2kks h HIS 142 Cb 1.21 -0.01 -0.16 0.00 1.06 0.00 0.00 27.41 29.51 2kks h HIS 142 CO 0.71 1.60 -0.75 -3.38 0.86 0.00 0.00 177.93 176.97 2kks s HIS 143 N -2.44 1.64 -0.16 2.45 -3.43 -1.26 -5.16 115.29 106.93 2kks s HIS 143 Ca -0.26 -0.55 -0.20 0.00 -0.80 0.00 0.00 55.06 53.26 2kks s HIS 143 Cb 0.06 -0.81 0.05 0.00 -1.43 0.00 0.00 32.58 30.46 2kks s HIS 143 CO 0.67 0.28 0.53 -3.38 -2.00 0.00 0.00 174.74 170.84 2kks s HIS 144 N -2.51 -0.55 0.08 0.38 -0.00 -1.26 -5.06 115.29 106.37 2kks s HIS 144 Ca 0.17 1.27 0.00 0.00 -0.00 0.00 0.00 55.06 56.50 2kks s HIS 144 Cb -0.03 0.21 0.00 0.00 -0.00 0.00 0.00 32.58 32.76 2kks s HIS 144 CO 0.05 -0.33 0.00 0.72 -0.00 0.00 0.00 174.74 175.18 2kks n HIS 145 N 2.41 -0.46 -0.46 0.38 8.25 -1.26 -5.27 115.22 118.82 2kks n HIS 145 Ca -0.15 0.08 0.00 0.00 -0.26 0.00 0.00 57.72 57.39 2kks n HIS 145 Cb 0.56 0.22 0.00 0.00 1.12 0.00 0.00 29.99 31.89 2kks n HIS 145 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70