#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 4.06 -0.24 3.17 2.07 -0.26 -3.24 121.20 126.76 2kks s ILE 2 Ca 0.00 -0.28 -0.07 0.00 -1.41 0.00 0.00 60.65 58.90 2kks s ILE 2 Cb 0.00 -2.84 -0.02 0.00 0.13 0.00 0.00 42.46 39.72 2kks s ILE 2 CO 0.00 0.42 0.05 -0.89 -1.91 0.00 0.00 174.94 172.61 2kks s THR 3 N 1.01 4.12 0.12 4.00 2.01 0.82 -0.38 115.64 127.34 2kks s THR 3 Ca 0.02 -0.24 -0.01 0.00 0.31 0.00 0.00 61.69 61.78 2kks s THR 3 Cb -0.14 -2.91 -0.04 0.00 0.01 0.00 0.00 72.50 69.41 2kks s THR 3 CO 0.02 0.36 0.04 -1.48 -0.69 0.00 0.00 174.62 172.87 2kks s LEU 4 N 1.56 1.92 0.44 4.42 0.05 -0.33 0.14 118.68 126.89 2kks s LEU 4 Ca 0.06 -1.17 -0.01 0.00 0.05 0.00 0.00 54.13 53.06 2kks s LEU 4 Cb -0.15 0.25 -0.01 0.00 -2.05 0.00 0.00 46.19 44.23 2kks s LEU 4 CO 0.02 -0.69 0.67 0.42 -0.55 0.00 0.00 176.35 176.22 2kks s THR 5 N -3.99 4.28 0.26 5.48 -4.23 -1.26 -0.10 115.64 116.08 2kks s THR 5 Ca 0.21 -0.39 -0.02 0.00 -1.18 0.00 0.00 61.69 60.31 2kks s THR 5 Cb 0.07 -3.59 0.23 0.00 1.34 0.00 0.00 72.50 70.56 2kks s THR 5 CO 0.00 -0.44 1.79 0.11 -0.54 0.00 0.00 174.62 175.54 2kks h LYS 6 N 0.41 0.71 -0.65 3.99 1.79 -0.19 -1.41 116.57 121.23 2kks h LYS 6 Ca -0.47 -0.04 -0.08 0.00 -2.18 0.00 0.00 60.65 57.88 2kks h LYS 6 Cb 1.24 -0.16 -0.03 0.00 -1.58 0.00 0.00 32.23 31.71 2kks h LYS 6 CO 0.59 0.47 0.11 -0.22 -1.08 0.00 0.00 179.45 179.31 2kks h LYS 7 N 0.73 1.06 -0.82 3.15 3.64 -1.94 0.15 116.57 122.54 2kks h LYS 7 Ca 0.44 -0.28 -0.01 0.00 -1.27 0.00 0.00 60.65 59.53 2kks h LYS 7 Cb 0.51 -0.13 -0.04 0.00 -0.41 0.00 0.00 32.23 32.16 2kks h LYS 7 CO -0.30 0.97 0.47 1.96 -2.27 0.00 0.00 179.45 180.28 2kks h GLN 8 N 1.00 1.13 -0.31 1.90 1.08 -1.70 0.32 115.11 118.53 2kks h GLN 8 Ca 0.20 -0.12 -0.01 0.00 -1.45 0.00 0.00 58.65 57.28 2kks h GLN 8 Cb 0.42 -0.23 -0.01 0.00 -0.05 0.00 0.00 27.48 27.61 2kks h GLN 8 CO 0.01 0.82 0.17 1.98 -0.95 0.00 0.00 178.83 180.86 2kks h MET 9 N 1.14 0.43 -0.85 1.46 4.05 -0.68 -0.28 114.93 120.20 2kks h MET 9 Ca 0.29 -0.05 0.03 0.00 -0.28 0.00 0.00 59.70 59.69 2kks h MET 9 Cb -0.01 -0.09 -0.05 0.00 -0.80 0.00 0.00 31.60 30.66 2kks h MET 9 CO -0.05 0.36 0.55 0.93 0.23 0.00 0.00 176.91 178.93 2kks h GLU 10 N 0.39 1.05 -0.37 0.39 4.39 -0.53 0.44 114.58 120.34 2kks h GLU 10 Ca 0.11 -0.06 0.03 0.00 0.34 0.00 0.00 59.36 59.78 2kks h GLU 10 Cb 0.05 -0.24 -0.04 0.00 -0.10 0.00 0.00 28.75 28.43 2kks h GLU 10 CO -0.02 0.69 0.17 0.93 -1.16 0.00 0.00 179.01 179.62 2kks h GLU 11 N 1.08 0.33 -0.23 2.33 4.39 0.12 0.26 114.58 122.86 2kks h GLU 11 Ca 0.33 -0.02 -0.10 0.00 0.34 0.00 0.00 59.36 59.91 2kks h GLU 11 Cb -0.03 -0.08 -0.00 0.00 -0.10 0.00 0.00 28.75 28.55 2kks h GLU 11 CO -0.10 0.22 -0.24 0.52 -1.16 0.00 0.00 179.01 178.24 2kks h MET 12 N 0.34 0.57 -0.65 2.33 2.86 -0.50 -2.57 114.93 117.32 2kks h MET 12 Ca 0.16 -0.31 -0.01 0.00 -2.06 0.00 0.00 59.70 57.49 2kks h MET 12 Cb 0.10 0.01 -0.03 0.00 0.06 0.00 0.00 31.60 31.74 2kks h MET 12 CO -0.14 0.90 0.38 -0.07 1.06 0.00 0.00 176.91 179.04 2kks h LEU 13 N 0.26 0.79 -0.47 1.22 3.38 0.10 0.33 115.31 120.92 2kks h LEU 13 Ca 0.03 -0.07 -0.00 0.00 0.09 0.00 0.00 57.88 57.93 2kks h LEU 13 Cb 0.80 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.33 2kks h LEU 13 CO 0.06 0.63 0.28 0.00 0.09 0.00 0.00 178.44 179.51 2kks h ALA 14 N 1.19 0.60 -0.23 1.53 0.00 -0.52 -1.15 119.26 120.69 2kks h ALA 14 Ca 0.23 -0.07 -0.10 0.00 0.00 0.00 0.00 54.91 54.98 2kks h ALA 14 Cb 0.00 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 2kks h ALA 14 CO -0.04 0.10 -0.28 1.25 0.00 0.00 0.00 179.25 180.27 2kks h HIS 15 N 0.63 0.50 -0.25 0.00 -0.00 -1.01 0.96 115.15 115.98 2kks h HIS 15 Ca 0.17 -0.11 0.00 0.00 -0.00 0.00 0.00 60.37 60.43 2kks h HIS 15 Cb 0.00 -0.12 -0.01 0.00 -0.00 0.00 0.00 27.41 27.28 2kks h HIS 15 CO -0.03 0.69 0.16 0.00 -0.00 0.00 0.00 177.93 178.75 2kks h ALA 16 N 1.31 0.31 -0.12 5.26 0.00 0.12 0.19 119.26 126.33 2kks h ALA 16 Ca 0.05 -0.02 -0.11 0.00 0.00 0.00 0.00 54.91 54.83 2kks h ALA 16 Cb 0.70 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 2kks h ALA 16 CO 0.05 -0.21 -0.42 0.00 0.00 0.00 0.00 179.25 178.67 2kks h ARG 17 N 0.33 0.27 -0.63 0.00 3.08 -1.00 -2.87 114.38 113.56 2kks h ARG 17 Ca 0.09 -0.13 -0.06 0.00 0.07 0.00 0.00 59.98 59.95 2kks h ARG 17 Cb -0.03 -0.00 -0.03 0.00 0.08 0.00 0.00 29.97 29.99 2kks h ARG 17 CO -0.02 0.65 0.16 0.37 -1.07 0.00 0.00 179.97 180.06 2kks h GLN 18 N 0.22 0.98 -0.84 0.04 4.15 -0.26 -3.12 115.11 116.29 2kks h GLN 18 Ca 0.02 -0.21 -0.29 0.00 0.77 0.00 0.00 58.65 58.93 2kks h GLN 18 Cb 0.84 -0.14 -0.17 0.00 0.21 0.00 0.00 27.48 28.22 2kks h GLN 18 CO 0.07 0.87 0.37 0.00 -1.93 0.00 0.00 178.83 178.20 2kks n ALA 19 N -2.46 4.80 -0.86 3.38 0.00 0.60 -4.97 120.51 121.01 2kks n ALA 19 Ca 0.05 -2.39 -0.31 0.00 0.00 0.00 0.00 53.44 50.80 2kks n ALA 19 Cb 0.24 -1.30 0.16 0.00 0.00 0.00 0.00 19.45 18.54 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 -2.94 2.63 -0.41 0.00 1.43 -1.16 -3.47 118.68 114.75 2kks s LEU 20 Ca 0.54 1.98 0.05 0.00 -1.03 0.00 0.00 54.13 55.66 2kks s LEU 20 Cb 0.43 -4.38 0.64 0.00 0.03 0.00 0.00 46.19 42.91 2kks s LEU 20 CO 0.12 -2.93 1.82 -0.81 0.23 0.00 0.00 176.35 174.78 2kks n PRO 21 N -4.11 2.22 -1.89 1.29 -0.04 -1.26 -5.07 135.00 126.14 2kks n PRO 21 Ca 0.10 -3.05 0.00 0.00 -0.04 0.00 0.00 63.50 60.51 2kks n PRO 21 Cb 0.53 -2.10 0.00 0.00 -0.04 0.00 0.00 33.50 31.88 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 -1.10 1.88 -4.55 3.54 4.13 -1.23 -4.71 115.26 113.22 2kks n ASN 22 Ca 0.53 -0.97 -0.32 0.00 1.68 0.00 0.00 54.58 55.50 2kks n ASN 22 Cb 1.53 0.00 -0.04 0.00 -1.54 0.00 0.00 39.78 39.73 2kks n ASN 22 CO 0.00 0.00 0.00 -1.61 0.28 0.00 0.00 177.26 175.93 2kks s GLU 23 N -1.91 2.17 -0.06 3.52 8.01 -1.26 -4.74 118.70 124.44 2kks s GLU 23 Ca 0.00 0.95 -0.30 0.00 0.01 0.00 0.00 54.97 55.63 2kks s GLU 23 Cb 0.00 -4.61 -0.04 0.00 -4.31 0.00 0.00 34.13 25.17 2kks s GLU 23 CO 0.00 -3.36 1.39 0.00 0.01 0.00 0.00 175.26 173.30 2kks s ALA 24 N 11.77 3.60 0.37 5.21 0.00 -1.25 -4.73 121.76 136.72 2kks s ALA 24 Ca 0.88 0.75 0.08 0.00 0.00 0.00 0.00 51.96 53.67 2kks s ALA 24 Cb -0.15 -3.62 -0.06 0.00 0.00 0.00 0.00 23.12 19.30 2kks s ALA 24 CO 0.20 -1.05 0.04 0.00 0.00 0.00 0.00 175.76 174.95 2kks n GLY 26 N -1.00 0.31 3.35 0.00 0.00 -0.98 -4.03 105.19 102.84 2kks n GLY 26 Ca -0.04 -0.90 -0.24 0.00 0.00 0.00 0.00 46.02 44.84 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 -0.13 0.99 1.43 -1.02 -2.49 118.68 119.86 2kks s LEU 27 Ca 0.14 -0.83 0.00 0.00 -1.03 0.00 0.00 54.13 52.41 2kks s LEU 27 Cb -0.00 -0.94 -0.01 0.00 0.03 0.00 0.00 46.19 45.27 2kks s LEU 27 CO -0.01 0.03 -0.14 -0.76 0.23 0.00 0.00 176.35 175.70 2kks s LEU 28 N -2.51 2.65 -0.04 1.79 1.43 -0.50 -2.25 118.68 119.25 2kks s LEU 28 Ca 0.15 -0.36 0.06 0.00 -1.03 0.00 0.00 54.13 52.95 2kks s LEU 28 Cb -0.07 -1.59 -0.01 0.00 0.03 0.00 0.00 46.19 44.55 2kks s LEU 28 CO 0.07 0.16 -0.22 -0.83 0.23 0.00 0.00 176.35 175.76 2kks s GLY 29 N 0.40 1.14 0.00 -3.19 0.00 -0.02 -1.82 107.32 103.82 2kks s GLY 29 Ca -0.11 -0.92 0.00 0.00 0.00 0.00 0.00 44.72 43.69 2kks s GLY 29 CO 0.05 -0.59 0.00 0.61 0.00 0.00 0.00 173.10 173.17 2kks n GLY 30 N 2.92 -0.83 3.19 0.20 0.00 -0.51 -1.93 105.19 108.23 2kks n GLY 30 Ca -0.17 -0.24 -0.26 0.00 0.00 0.00 0.00 46.02 45.35 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 -0.25 1.49 -0.11 1.61 0.52 0.42 0.18 118.95 122.82 2kks s ARG 31 Ca 0.00 -0.71 0.02 0.00 -0.52 0.00 0.00 55.73 54.52 2kks s ARG 31 Cb 0.00 -1.47 0.01 0.00 0.52 0.00 0.00 34.95 34.02 2kks s ARG 31 CO 0.00 0.40 -0.18 -0.98 0.02 0.00 0.00 175.30 174.56 2kks s ARG 32 N -0.55 2.53 -0.39 3.54 1.70 -1.26 -0.08 118.95 124.44 2kks s ARG 32 Ca 0.07 -0.68 0.03 0.00 -0.47 0.00 0.00 55.73 54.68 2kks s ARG 32 Cb -0.07 -2.07 0.11 0.00 -0.57 0.00 0.00 34.95 32.35 2kks s ARG 32 CO -0.00 -0.01 0.14 0.34 -1.08 0.00 0.00 175.30 174.68 2kks s ASP 33 N 0.83 4.34 0.31 -2.89 -1.08 0.58 -4.97 116.67 113.79 2kks s ASP 33 Ca -0.09 -2.33 0.00 0.00 -0.52 0.00 0.00 52.55 49.61 2kks s ASP 33 Cb -0.16 -1.39 0.00 0.00 -1.46 0.00 0.00 42.92 39.92 2kks s ASP 33 CO 0.00 -0.33 0.00 0.61 0.52 0.00 0.00 175.17 175.97 2kks n GLY 34 N 3.99 1.53 0.00 2.66 0.00 -1.26 -2.22 105.19 109.90 2kks n GLY 34 Ca 0.04 0.14 0.05 0.00 0.00 0.00 0.00 46.02 46.25 2kks n GLY 34 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kks n ASP 35 N 7.27 0.87 -4.83 1.61 2.03 -1.26 -4.99 116.55 117.25 2kks n ASP 35 Ca 0.00 -0.62 -0.38 0.00 0.52 0.00 0.00 54.79 54.31 2kks n ASP 35 Cb 0.00 1.10 -0.06 0.00 -0.72 0.00 0.00 41.12 41.44 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 -2.29 6.89 -0.07 1.67 1.11 -0.94 -4.34 116.67 118.70 2kks s ASP 36 Ca 0.03 1.06 0.01 0.00 0.18 0.00 0.00 52.55 53.83 2kks s ASP 36 Cb 0.08 -2.28 0.02 0.00 1.07 0.00 0.00 42.92 41.81 2kks s ASP 36 CO 0.46 0.29 -0.08 -0.13 1.18 0.00 0.00 175.17 176.89 2kks s ARG 37 N -1.20 1.28 -0.07 8.23 0.52 -1.20 -0.31 118.95 126.20 2kks s ARG 37 Ca 0.27 -0.23 0.03 0.00 -0.52 0.00 0.00 55.73 55.28 2kks s ARG 37 Cb -0.17 -1.21 0.01 0.00 0.52 0.00 0.00 34.95 34.09 2kks s ARG 37 CO 0.16 -0.09 -0.17 -1.58 0.02 0.00 0.00 175.30 173.63 2kks s TRP 38 N 1.06 1.88 -0.20 -0.53 0.51 0.89 -0.13 118.94 122.42 2kks s TRP 38 Ca -0.08 -0.71 -0.05 0.00 -2.12 0.00 0.00 56.10 53.14 2kks s TRP 38 Cb -0.14 -1.31 -0.02 0.00 -0.81 0.00 0.00 33.47 31.19 2kks s TRP 38 CO -0.01 -0.31 -0.01 0.08 -0.51 0.00 0.00 176.95 176.19 2kks s VAL 39 N 0.48 3.89 0.00 4.03 1.01 0.12 -0.43 120.40 129.50 2kks s VAL 39 Ca -0.15 -0.33 0.00 0.00 0.00 0.00 0.00 61.98 61.50 2kks s VAL 39 Cb -0.16 -2.76 0.00 0.00 0.00 0.00 0.00 36.38 33.46 2kks s VAL 39 CO 0.05 0.43 0.00 1.21 0.00 0.00 0.00 175.10 176.80 2kks n GLU 40 N 4.24 2.06 -3.86 2.72 0.00 -1.01 -4.27 120.64 120.53 2kks n GLU 40 Ca -0.17 0.00 -0.27 0.00 0.00 0.00 0.00 57.16 56.72 2kks n GLU 40 Cb 0.52 -0.98 -0.17 0.00 0.00 0.00 0.00 31.44 30.81 2kks n GLU 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.13 177.63 2kks s ARG 41 N -1.93 1.24 -0.14 5.31 6.06 -0.81 -5.00 118.95 123.68 2kks s ARG 41 Ca 0.00 -0.30 -0.06 0.00 -2.50 0.00 0.00 55.73 52.87 2kks s ARG 41 Cb 0.00 -1.67 -0.04 0.00 0.06 0.00 0.00 34.95 33.30 2kks s ARG 41 CO 0.00 -0.37 0.08 0.08 -2.50 0.00 0.00 175.30 172.59 2kks s VAL 42 N 1.74 4.98 -0.69 7.11 1.01 -1.26 -0.84 120.40 132.45 2kks s VAL 42 Ca 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 61.98 62.01 2kks s VAL 42 Cb -0.14 -3.19 0.18 0.00 0.00 0.00 0.00 36.38 33.22 2kks s VAL 42 CO -0.07 0.54 0.52 -0.31 0.00 0.00 0.00 175.10 175.78 2kks s TYR 43 N -0.34 3.51 -0.74 5.22 2.02 -0.95 -4.98 117.35 121.09 2kks s TYR 43 Ca 0.10 -2.81 -0.26 0.00 -0.37 0.00 0.00 57.07 53.73 2kks s TYR 43 Cb -0.12 -3.19 -0.07 0.00 -0.40 0.00 0.00 41.96 38.18 2kks s TYR 43 CO 0.02 -0.81 2.12 -2.14 -1.57 0.00 0.00 175.55 173.17 2kks s PRO 44 N -0.41 2.25 0.66 -1.71 0.02 -1.26 -2.45 135.00 132.09 2kks s PRO 44 Ca 0.20 0.41 -0.01 0.00 0.02 0.00 0.00 61.00 61.62 2kks s PRO 44 Cb -0.17 -4.75 0.09 0.00 0.02 0.00 0.00 34.50 29.69 2kks s PRO 44 CO -0.06 -3.49 0.92 -1.17 -0.33 0.00 0.00 177.00 172.87 2kks s LEU 45 N 11.43 3.07 -0.03 -5.54 2.96 -1.26 -5.01 118.68 124.30 2kks s LEU 45 Ca 0.80 -0.18 -0.03 0.00 -0.22 0.00 0.00 54.13 54.50 2kks s LEU 45 Cb -0.11 -2.38 -0.04 0.00 0.50 0.00 0.00 46.19 44.16 2kks s LEU 45 CO 0.11 -1.59 0.14 0.21 -1.32 0.00 0.00 176.35 173.90 2kks s ASN 46 N -4.61 6.16 -0.28 3.68 2.47 -1.26 -4.58 114.94 116.52 2kks s ASN 46 Ca 0.63 0.31 -0.22 0.00 0.42 0.00 0.00 52.86 54.00 2kks s ASN 46 Cb -0.07 -1.90 -0.01 0.00 -1.45 0.00 0.00 41.25 37.82 2kks s ASN 46 CO 0.42 0.30 0.71 0.21 -3.72 0.00 0.00 177.10 175.02 2kks s ASN 47 N -1.66 6.63 0.38 -4.21 2.47 -1.26 -4.55 114.94 112.74 2kks s ASN 47 Ca 0.23 0.68 0.19 0.00 0.42 0.00 0.00 52.86 54.37 2kks s ASN 47 Cb -0.12 -2.37 0.74 0.00 -1.45 0.00 0.00 41.25 38.04 2kks s ASN 47 CO 0.14 -0.50 1.77 -0.07 -3.72 0.00 0.00 177.10 174.72 2kks h LEU 48 N 9.20 0.00 -8.01 3.21 -0.00 -0.96 -3.39 115.31 115.36 2kks h LEU 48 Ca -0.25 0.00 -0.76 0.00 -0.00 0.00 0.00 57.88 56.87 2kks h LEU 48 Cb 1.11 0.00 -0.26 0.00 -0.00 0.00 0.00 40.66 41.51 2kks h LEU 48 CO 0.83 0.36 -0.20 -1.81 -0.00 0.00 0.00 178.44 177.62 2kks s ASP 49 N -6.48 6.17 -1.25 -0.43 1.01 -1.26 -4.96 116.67 109.47 2kks s ASP 49 Ca -0.01 -1.99 -0.20 0.00 0.71 0.00 0.00 52.55 51.06 2kks s ASP 49 Cb 0.12 -2.16 0.00 0.00 1.01 0.00 0.00 42.92 41.89 2kks s ASP 49 CO 0.68 -0.77 1.82 -1.58 0.21 0.00 0.00 175.17 175.53 2kks s GLN 50 N 1.28 3.36 -0.09 8.23 2.00 -1.26 -4.41 119.66 128.75 2kks s GLN 50 Ca 0.06 -1.63 -0.21 0.00 -2.00 0.00 0.00 55.36 51.58 2kks s GLN 50 Cb -0.26 -5.41 0.05 0.00 0.80 0.00 0.00 33.01 28.19 2kks s GLN 50 CO 0.00 -2.98 0.50 -1.12 -0.50 0.00 0.00 175.29 171.20 2kks s SER 51 N 5.19 -0.47 0.00 6.67 0.01 -1.25 -5.03 113.70 118.82 2kks s SER 51 Ca 0.60 0.64 0.23 0.00 1.31 0.00 0.00 55.95 58.73 2kks s SER 51 Cb 0.02 0.67 0.99 0.00 0.21 0.00 0.00 66.02 67.90 2kks s SER 51 CO 0.10 -0.40 1.73 -2.65 0.41 0.00 0.00 173.24 172.43 2kks n PRO 52 N 1.74 0.04 0.00 12.44 -0.02 -1.26 -3.16 135.00 144.78 2kks n PRO 52 Ca -0.18 0.11 0.04 0.00 -2.02 0.00 0.00 63.50 61.44 2kks n PRO 52 Cb 0.56 -1.50 -0.02 0.00 -0.02 0.00 0.00 33.50 32.52 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 -1.47 3.46 -4.09 -0.52 1.02 -1.26 -5.01 120.64 112.77 2kks n GLU 53 Ca 0.06 -0.26 -0.14 0.00 -0.02 0.00 0.00 57.16 56.80 2kks n GLU 53 Cb 0.25 -0.92 -0.13 0.00 -0.02 0.00 0.00 31.44 30.63 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 -1.40 0.50 -0.26 -0.32 3.76 -1.19 -5.09 115.29 111.29 2kks s HIS 54 Ca 0.04 -0.28 -0.12 0.00 -0.15 0.00 0.00 55.06 54.55 2kks s HIS 54 Cb 0.06 -0.31 0.09 0.00 1.11 0.00 0.00 32.58 33.53 2kks s HIS 54 CO 0.24 -0.05 0.60 -0.59 -0.85 0.00 0.00 174.74 174.09 2kks s PHE 55 N -0.72 -1.06 -0.01 1.40 -0.71 -1.26 -3.93 117.98 111.68 2kks s PHE 55 Ca -0.04 2.00 -0.05 0.00 -1.04 0.00 0.00 56.93 57.80 2kks s PHE 55 Cb -0.06 0.60 0.00 0.00 -1.21 0.00 0.00 43.02 42.35 2kks s PHE 55 CO 0.00 -0.54 0.10 -1.12 -1.34 0.00 0.00 175.22 172.32 2kks s SER 56 N 2.14 0.01 0.00 1.98 0.01 -1.26 -4.95 113.70 111.63 2kks s SER 56 Ca -0.08 -0.11 0.17 0.00 1.31 0.00 0.00 55.95 57.25 2kks s SER 56 Cb -0.09 0.20 0.39 0.00 0.21 0.00 0.00 66.02 66.73 2kks s SER 56 CO -0.18 -0.24 1.31 0.23 0.41 0.00 0.00 173.24 174.77 2kks n MET 57 N 2.02 2.46 -0.62 12.44 2.81 -1.26 -0.23 117.12 134.74 2kks n MET 57 Ca -0.19 -2.15 0.00 0.00 -1.81 0.00 0.00 57.70 53.55 2kks n MET 57 Cb 0.57 -1.39 0.00 0.00 -0.71 0.00 0.00 33.22 31.68 2kks n MET 57 CO 0.00 0.00 0.00 -3.47 1.51 0.00 0.00 175.97 174.01 2kks n ASP 58 N 1.04 -3.92 -0.25 7.83 -0.08 -1.26 -3.64 116.55 116.26 2kks n ASP 58 Ca 0.16 0.50 -0.00 0.00 -1.51 0.00 0.00 54.79 53.93 2kks n ASP 58 Cb 0.50 -1.26 0.20 0.00 2.34 0.00 0.00 41.12 42.90 2kks n ASP 58 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 2kks h PRO 59 N 0.61 1.07 -0.02 -0.67 0.13 -1.98 -0.92 132.00 130.22 2kks h PRO 59 Ca 0.00 -0.08 -0.12 0.00 -0.87 0.00 0.00 66.00 64.93 2kks h PRO 59 Cb 0.02 -0.24 0.01 0.00 0.13 0.00 0.00 31.00 30.92 2kks h PRO 59 CO 0.00 0.72 -0.46 0.00 -0.23 0.00 0.00 178.00 178.03 2kks h ARG 60 N 1.10 0.34 -0.58 0.86 2.47 -1.99 -1.32 114.38 115.26 2kks h ARG 60 Ca 0.29 -0.35 -0.08 0.00 -1.26 0.00 0.00 59.98 58.59 2kks h ARG 60 Cb -0.10 0.09 -0.02 0.00 -1.65 0.00 0.00 29.97 28.29 2kks h ARG 60 CO -0.06 1.02 0.05 0.93 0.56 0.00 0.00 179.97 182.47 2kks h GLU 61 N -0.20 0.97 -0.04 0.04 4.39 -1.70 -1.22 114.58 116.82 2kks h GLU 61 Ca -0.05 -0.26 -0.01 0.00 0.34 0.00 0.00 59.36 59.37 2kks h GLU 61 Cb 1.17 -0.11 -0.00 0.00 -0.10 0.00 0.00 28.75 29.71 2kks h GLU 61 CO 0.09 0.93 -0.01 1.96 -1.16 0.00 0.00 179.01 180.81 2kks h GLN 62 N 0.91 0.08 -0.54 2.33 4.20 -1.21 -2.26 115.11 118.62 2kks h GLN 62 Ca 0.18 -0.03 -0.02 0.00 0.06 0.00 0.00 58.65 58.83 2kks h GLN 62 Cb 0.46 -0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.21 2kks h GLN 62 CO 0.02 0.45 0.27 1.25 -0.67 0.00 0.00 178.83 180.15 2kks h LEU 63 N -0.30 0.70 -1.35 1.46 5.85 -1.11 -0.75 115.31 119.82 2kks h LEU 63 Ca 0.01 -0.12 -0.05 0.00 0.84 0.00 0.00 57.88 58.56 2kks h LEU 63 Cb 0.43 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.26 2kks h LEU 63 CO 0.01 0.63 -0.09 0.74 -0.34 0.00 0.00 178.44 179.38 2kks h THR 64 N 0.73 1.18 -0.31 1.05 2.02 -1.28 0.17 112.91 116.47 2kks h THR 64 Ca 0.19 -0.78 -0.08 0.00 0.77 0.00 0.00 66.41 66.51 2kks h THR 64 Cb 0.11 1.13 -0.01 0.00 -1.74 0.00 0.00 68.15 67.64 2kks h THR 64 CO -0.02 0.25 -0.10 0.00 0.37 0.00 0.00 175.52 176.01 2kks h ALA 65 N 1.61 0.43 -0.56 6.16 0.00 -0.70 0.22 119.26 126.40 2kks h ALA 65 Ca 0.06 -0.30 -0.08 0.00 0.00 0.00 0.00 54.91 54.59 2kks h ALA 65 Cb 0.36 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 2kks h ALA 65 CO 0.02 0.28 0.05 0.28 0.00 0.00 0.00 179.25 179.88 2kks h VAL 66 N 0.38 1.26 -0.33 0.00 2.07 -0.78 0.11 116.25 118.96 2kks h VAL 66 Ca 0.07 -1.05 0.02 0.00 0.82 0.00 0.00 66.70 66.56 2kks h VAL 66 Cb 0.60 0.83 -0.02 0.00 -1.52 0.00 0.00 31.29 31.18 2kks h VAL 66 CO 0.04 0.38 0.19 0.50 0.02 0.00 0.00 177.57 178.69 2kks h LYS 67 N 0.85 0.38 -0.60 1.57 3.64 -0.53 -0.35 116.57 121.53 2kks h LYS 67 Ca 0.17 -0.02 -0.08 0.00 -1.27 0.00 0.00 60.65 59.44 2kks h LYS 67 Cb 0.48 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 32.19 2kks h LYS 67 CO 0.02 0.25 0.04 0.22 -2.27 0.00 0.00 179.45 177.71 2kks h ASP 68 N 0.39 0.98 -0.11 4.20 3.58 -0.34 0.60 116.42 125.72 2kks h ASP 68 Ca 0.13 -0.25 0.01 0.00 0.42 0.00 0.00 57.03 57.34 2kks h ASP 68 Cb 0.01 -0.26 -0.01 0.00 1.72 0.00 0.00 39.33 40.79 2kks h ASP 68 CO -0.07 1.01 0.04 -0.03 -2.88 0.00 0.00 179.24 177.31 2kks h MET 69 N 0.94 0.09 -0.53 0.28 4.05 -0.42 0.24 114.93 119.59 2kks h MET 69 Ca 0.18 -0.01 -0.04 0.00 -0.28 0.00 0.00 59.70 59.55 2kks h MET 69 Cb 0.49 -0.02 -0.02 0.00 -0.80 0.00 0.00 31.60 31.24 2kks h MET 69 CO 0.02 0.06 0.17 -0.09 0.23 0.00 0.00 176.91 177.31 2kks h ARG 70 N 0.10 0.82 -0.99 0.39 1.12 -0.81 0.17 114.38 115.17 2kks h ARG 70 Ca 0.05 -0.17 0.03 0.00 -1.11 0.00 0.00 59.98 58.78 2kks h ARG 70 Cb 0.02 -0.12 -0.06 0.00 -0.01 0.00 0.00 29.97 29.81 2kks h ARG 70 CO -0.05 0.75 0.65 -0.22 -3.11 0.00 0.00 179.97 178.00 2kks h LYS 71 N 0.73 1.23 0.00 0.20 3.64 -0.54 -2.66 116.57 119.17 2kks h LYS 71 Ca 0.17 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.48 2kks h LYS 71 Cb 0.27 -0.28 0.00 0.00 -0.41 0.00 0.00 32.23 31.81 2kks h LYS 71 CO -0.01 0.82 -0.13 -0.97 -2.27 0.00 0.00 179.45 176.89 2kks h ASN 72 N 1.27 0.00 0.00 4.20 -1.24 0.05 -3.47 115.58 116.39 2kks h ASN 72 Ca 0.39 -0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.40 2kks h ASN 72 Cb -0.03 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.02 2kks h ASN 72 CO -0.12 0.00 0.00 0.61 -1.29 0.00 0.00 177.43 176.63 2kks n GLY 73 N 1.12 1.68 3.38 1.57 0.00 -0.28 -5.08 105.19 107.58 2kks n GLY 73 Ca 0.04 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.88 2kks n GLY 73 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 2kks n TRP 74 N 0.00 -2.47 -4.27 1.61 8.01 -0.11 -4.94 117.44 115.27 2kks n TRP 74 Ca 0.00 -1.79 -0.15 0.00 -1.31 0.00 0.00 57.50 54.25 2kks n TRP 74 Cb 0.00 -0.50 -0.10 0.00 -2.01 0.00 0.00 31.31 28.70 2kks n TRP 74 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.69 176.82 2kks s VAL 75 N -2.18 0.83 -0.18 -0.99 -7.23 0.13 -3.19 120.40 107.59 2kks s VAL 75 Ca 0.53 -2.00 -0.29 0.00 -1.81 0.00 0.00 61.98 58.41 2kks s VAL 75 Cb -0.04 -2.15 -0.00 0.00 0.56 0.00 0.00 36.38 34.74 2kks s VAL 75 CO 0.34 -0.46 1.10 -0.32 -0.31 0.00 0.00 175.10 175.45 2kks s MET 76 N -3.88 4.29 -0.01 4.82 1.75 -1.26 -1.42 119.30 123.58 2kks s MET 76 Ca 0.24 1.47 0.16 0.00 -1.25 0.00 0.00 55.69 56.31 2kks s MET 76 Cb 0.06 -3.65 -0.19 0.00 2.84 0.00 0.00 34.83 33.89 2kks s MET 76 CO 0.05 -0.59 0.66 1.28 -0.65 0.00 0.00 175.02 175.77 2kks n LEU 77 N 6.10 0.71 0.00 4.11 4.77 -0.75 -4.97 117.00 126.97 2kks n LEU 77 Ca 0.12 0.32 0.00 0.00 -0.03 0.00 0.00 56.01 56.42 2kks n LEU 77 Cb 0.46 0.16 0.00 0.00 -2.33 0.00 0.00 43.42 41.71 2kks n LEU 77 CO 0.53 0.26 0.00 0.61 -1.33 0.00 0.00 177.39 177.47 2kks n GLY 78 N 1.49 -0.41 3.55 -0.72 0.00 -1.24 -0.60 105.19 107.26 2kks n GLY 78 Ca -0.15 -0.67 -0.10 0.00 0.00 0.00 0.00 46.02 45.10 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 0.04 0.08 1.61 4.22 -0.32 -1.40 114.94 115.16 2kks s ASN 79 Ca 0.00 -1.03 0.02 0.00 -2.14 0.00 0.00 52.86 49.71 2kks s ASN 79 Cb 0.00 0.59 -0.04 0.00 1.28 0.00 0.00 41.25 43.08 2kks s ASN 79 CO 0.00 -1.15 -0.08 0.72 -2.04 0.00 0.00 177.10 174.55 2kks s PHE 80 N -3.88 0.87 -0.14 1.54 -0.71 -1.04 -1.12 117.98 113.51 2kks s PHE 80 Ca 0.24 -0.74 -0.21 0.00 -1.04 0.00 0.00 56.93 55.19 2kks s PHE 80 Cb -0.00 -0.50 0.05 0.00 -1.21 0.00 0.00 43.02 41.36 2kks s PHE 80 CO 0.11 -0.09 0.53 -3.38 -1.34 0.00 0.00 175.22 171.04 2kks s HIS 81 N -2.73 -0.54 0.21 3.49 -3.43 -0.13 -2.32 115.29 109.85 2kks s HIS 81 Ca 0.04 1.18 0.09 0.00 -0.80 0.00 0.00 55.06 55.57 2kks s HIS 81 Cb -0.01 0.23 -0.04 0.00 -1.43 0.00 0.00 32.58 31.33 2kks s HIS 81 CO -0.02 -0.38 -0.04 -1.54 -2.00 0.00 0.00 174.74 170.76 2kks s SER 82 N -0.33 4.48 -0.03 7.38 1.04 -0.77 -1.95 113.70 123.53 2kks s SER 82 Ca -0.05 -0.57 0.01 0.00 0.48 0.00 0.00 55.95 55.82 2kks s SER 82 Cb -0.03 -0.84 -0.03 0.00 0.10 0.00 0.00 66.02 65.22 2kks s SER 82 CO 0.03 0.06 -0.01 -1.00 0.98 0.00 0.00 173.24 173.30 2kks s HIS 83 N -1.97 3.07 -0.03 5.02 3.76 0.82 -3.87 115.29 122.09 2kks s HIS 83 Ca 0.28 0.09 0.06 0.00 -0.15 0.00 0.00 55.06 55.34 2kks s HIS 83 Cb -0.08 -1.70 -0.24 0.00 1.11 0.00 0.00 32.58 31.67 2kks s HIS 83 CO 0.18 0.44 0.73 -1.00 -0.85 0.00 0.00 174.74 174.24 2kks h PRO 84 N 4.71 0.09 -0.04 8.40 0.13 -1.84 0.36 132.00 143.80 2kks h PRO 84 Ca -0.49 -0.15 -0.17 0.00 -0.87 0.00 0.00 66.00 64.32 2kks h PRO 84 Cb 1.18 0.06 -0.34 0.00 0.13 0.00 0.00 31.00 32.03 2kks h PRO 84 CO 0.55 0.79 -0.97 0.00 -0.23 0.00 0.00 178.00 178.14 2kks n ALA 85 N -2.62 2.58 -3.01 -0.56 0.00 -1.26 -3.84 120.51 111.80 2kks n ALA 85 Ca -0.17 -2.52 -0.12 0.00 0.00 0.00 0.00 53.44 50.63 2kks n ALA 85 Cb 1.04 -0.69 -0.08 0.00 0.00 0.00 0.00 19.45 19.71 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 -0.77 0.08 0.42 0.00 -4.23 -1.26 -5.06 115.64 104.82 2kks s THR 86 Ca 0.34 -0.69 -0.07 0.00 -1.18 0.00 0.00 61.69 60.09 2kks s THR 86 Cb 0.38 -0.87 0.10 0.00 1.34 0.00 0.00 72.50 73.46 2kks s THR 86 CO -0.14 -0.38 0.44 -2.65 -0.54 0.00 0.00 174.62 171.34 2kks n PRO 87 N 0.73 -1.31 -3.04 3.99 -0.02 -1.26 -4.59 135.00 129.50 2kks n PRO 87 Ca -0.19 -0.69 -0.45 0.00 -2.02 0.00 0.00 63.50 60.15 2kks n PRO 87 Cb 0.59 -0.57 -0.03 0.00 -0.02 0.00 0.00 33.50 33.47 2kks n PRO 87 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2kks s ALA 88 N -3.37 3.55 -0.14 3.55 0.00 -1.26 -4.78 121.76 119.31 2kks s ALA 88 Ca 0.27 -2.83 -0.26 0.00 0.00 0.00 0.00 51.96 49.14 2kks s ALA 88 Cb -0.02 -3.86 0.06 0.00 0.00 0.00 0.00 23.12 19.30 2kks s ALA 88 CO 0.20 -2.74 0.64 -0.98 0.00 0.00 0.00 175.76 172.88 2kks s ARG 89 N 2.08 0.89 0.64 0.00 1.04 -1.26 -4.96 118.95 117.38 2kks s ARG 89 Ca 0.27 0.53 -0.17 0.00 -1.04 0.00 0.00 55.73 55.32 2kks s ARG 89 Cb -0.08 0.42 -0.01 0.00 -2.04 0.00 0.00 34.95 33.24 2kks s ARG 89 CO -0.07 -0.20 1.17 -1.25 -0.04 0.00 0.00 175.30 174.91 2kks s PRO 90 N -0.47 2.72 0.40 3.89 0.04 -1.26 -5.06 135.00 135.26 2kks s PRO 90 Ca -0.06 1.68 0.08 0.00 0.04 0.00 0.00 61.00 62.73 2kks s PRO 90 Cb -0.03 -1.91 -0.01 0.00 0.04 0.00 0.00 34.50 32.59 2kks s PRO 90 CO 0.05 -1.37 0.43 -1.12 0.04 0.00 0.00 177.00 175.03 2kks s SER 91 N -1.99 5.36 0.21 6.66 0.01 -1.26 -4.97 113.70 117.72 2kks s SER 91 Ca 0.73 -0.55 -0.09 0.00 1.31 0.00 0.00 55.95 57.35 2kks s SER 91 Cb -0.27 -0.73 0.15 0.00 0.21 0.00 0.00 66.02 65.38 2kks s SER 91 CO 0.38 -0.61 1.79 0.00 0.41 0.00 0.00 173.24 175.21 2kks h ALA 92 N 0.94 1.00 -0.21 1.44 0.00 -1.99 0.29 119.26 120.73 2kks h ALA 92 Ca -0.42 -0.17 -0.10 0.00 0.00 0.00 0.00 54.91 54.21 2kks h ALA 92 Cb 1.27 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.74 2kks h ALA 92 CO 0.54 0.59 -0.32 0.93 0.00 0.00 0.00 179.25 180.99 2kks h GLU 93 N 1.10 0.44 -0.33 0.00 3.07 -1.98 -1.16 114.58 115.72 2kks h GLU 93 Ca 0.26 -0.18 -0.16 0.00 -0.50 0.00 0.00 59.36 58.78 2kks h GLU 93 Cb 0.16 -0.02 -0.01 0.00 -0.84 0.00 0.00 28.75 28.05 2kks h GLU 93 CO -0.03 0.71 -0.42 0.22 -1.40 0.00 0.00 179.01 178.09 2kks h ASP 94 N 0.38 0.88 0.37 1.42 3.58 -1.78 -2.42 116.42 118.84 2kks h ASP 94 Ca 0.05 -0.41 -0.09 0.00 0.42 0.00 0.00 57.03 57.00 2kks h ASP 94 Cb 0.74 -0.25 -0.01 0.00 1.72 0.00 0.00 39.33 41.53 2kks h ASP 94 CO 0.06 1.18 -0.41 0.50 -2.88 0.00 0.00 179.24 177.69 2kks h LYS 95 N 0.66 0.06 0.00 0.28 3.11 -0.76 -2.80 116.57 117.12 2kks h LYS 95 Ca 0.05 -0.02 -0.04 0.00 -2.81 0.00 0.00 60.65 57.82 2kks h LYS 95 Cb 0.99 -0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 32.21 2kks h LYS 95 CO 0.10 0.46 -0.19 0.00 -2.81 0.00 0.00 179.45 177.00 2kks h ARG 96 N 0.05 0.00 -0.24 1.90 2.47 -0.72 -2.46 114.38 115.38 2kks h ARG 96 Ca 0.00 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.72 2kks h ARG 96 Cb 0.74 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.06 2kks h ARG 96 CO 0.06 0.19 0.00 1.28 0.56 0.00 0.00 179.97 182.05 2kks n LEU 97 N -4.00 2.69 -4.52 3.04 4.77 -1.06 -4.76 117.00 113.16 2kks n LEU 97 Ca -0.02 -1.09 -0.42 0.00 -0.03 0.00 0.00 56.01 54.45 2kks n LEU 97 Cb 0.27 -0.15 -0.03 0.00 -2.33 0.00 0.00 43.42 41.18 2kks n LEU 97 CO 0.34 0.55 1.21 0.00 -1.33 0.00 0.00 177.39 178.16 2kks s ALA 98 N -1.70 2.93 -2.37 -1.18 0.00 -0.93 -4.77 121.76 113.74 2kks s ALA 98 Ca 0.35 -2.20 0.23 0.00 0.00 0.00 0.00 51.96 50.34 2kks s ALA 98 Cb 0.21 -4.28 0.12 0.00 0.00 0.00 0.00 23.12 19.16 2kks s ALA 98 CO 0.30 -3.30 1.18 1.19 0.00 0.00 0.00 175.76 175.13 2kks n PHE 99 N 8.22 0.00 -3.36 0.00 3.72 -1.26 -4.74 117.46 120.04 2kks n PHE 99 Ca 0.21 0.00 -0.18 0.00 -0.05 0.00 0.00 57.45 57.44 2kks n PHE 99 Cb 0.50 -0.00 -0.08 0.00 -0.94 0.00 0.00 39.48 38.95 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 -2.30 1.24 0.00 4.37 -1.08 -1.26 -5.00 116.67 112.63 2kks s ASP 100 Ca 0.22 -1.70 0.00 0.00 -0.52 0.00 0.00 52.55 50.55 2kks s ASP 100 Cb 0.19 0.49 0.00 0.00 -1.46 0.00 0.00 42.92 42.13 2kks s ASP 100 CO 0.47 -0.25 0.67 -2.65 0.52 0.00 0.00 175.17 173.93 2kks n PRO 101 N 4.12 0.00 0.00 4.34 -0.02 -1.26 -1.08 135.00 141.11 2kks n PRO 101 Ca 0.12 0.19 0.13 0.00 -2.02 0.00 0.00 63.50 61.92 2kks n PRO 101 Cb 0.45 -1.51 0.37 0.00 -0.02 0.00 0.00 33.50 32.78 2kks n PRO 101 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 2kks n SER 102 N -1.17 0.46 -4.85 2.55 7.64 -1.26 -4.68 113.62 112.31 2kks n SER 102 Ca 0.00 -0.20 -0.35 0.00 1.01 0.00 0.00 58.87 59.33 2kks n SER 102 Cb 0.01 0.06 -0.06 0.00 -1.01 0.00 0.00 64.21 63.22 2kks n SER 102 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 2kks s LEU 103 N -2.90 4.35 -0.17 -3.43 1.43 -0.24 -4.95 118.68 112.77 2kks s LEU 103 Ca 0.15 0.96 -0.18 0.00 -1.03 0.00 0.00 54.13 54.02 2kks s LEU 103 Cb 0.18 -3.13 -0.04 0.00 0.03 0.00 0.00 46.19 43.23 2kks s LEU 103 CO 0.63 0.14 0.48 -0.44 0.23 0.00 0.00 176.35 177.38 2kks s SER 104 N -1.72 6.59 -0.43 2.29 0.01 0.24 -4.52 113.70 116.16 2kks s SER 104 Ca 0.35 0.70 -0.09 0.00 1.31 0.00 0.00 55.95 58.23 2kks s SER 104 Cb -0.15 -2.28 0.09 0.00 0.21 0.00 0.00 66.02 63.90 2kks s SER 104 CO 0.19 -0.09 0.28 -0.31 0.41 0.00 0.00 173.24 173.71 2kks s TYR 105 N 1.17 3.38 -0.02 2.43 1.51 -0.59 -1.18 117.35 124.05 2kks s TYR 105 Ca 0.24 -1.71 -0.20 0.00 -1.01 0.00 0.00 57.07 54.39 2kks s TYR 105 Cb -0.15 -3.12 -0.05 0.00 -0.11 0.00 0.00 41.96 38.52 2kks s TYR 105 CO 0.09 -0.90 0.58 -0.51 -1.11 0.00 0.00 175.55 173.71 2kks s LEU 106 N 1.38 4.40 -0.14 -1.29 1.02 -0.28 -0.62 118.68 123.15 2kks s LEU 106 Ca 0.04 1.12 0.01 0.00 0.02 0.00 0.00 54.13 55.33 2kks s LEU 106 Cb -0.24 -2.90 0.02 0.00 0.02 0.00 0.00 46.19 43.09 2kks s LEU 106 CO 0.01 0.08 -0.18 -0.63 0.02 0.00 0.00 176.35 175.65 2kks s ILE 107 N -0.06 1.78 -0.14 -0.59 1.01 -0.05 -0.95 121.20 122.20 2kks s ILE 107 Ca 0.31 -0.79 -0.04 0.00 0.00 0.00 0.00 60.65 60.13 2kks s ILE 107 Cb -0.18 -1.61 -0.03 0.00 0.01 0.00 0.00 42.46 40.65 2kks s ILE 107 CO 0.16 0.50 -0.01 -0.63 0.00 0.00 0.00 174.94 174.96 2kks s ILE 108 N 1.11 4.21 -0.51 2.92 1.01 -0.82 -1.98 121.20 127.14 2kks s ILE 108 Ca -0.02 -0.26 -0.18 0.00 0.00 0.00 0.00 60.65 60.19 2kks s ILE 108 Cb -0.14 -2.83 0.07 0.00 0.01 0.00 0.00 42.46 39.57 2kks s ILE 108 CO -0.06 0.52 0.58 -0.44 0.00 0.00 0.00 174.94 175.54 2kks s SER 109 N -0.05 6.20 -0.67 3.58 0.01 0.24 -0.13 113.70 122.88 2kks s SER 109 Ca 0.03 -1.07 -0.01 0.00 1.31 0.00 0.00 55.95 56.22 2kks s SER 109 Cb -0.13 -2.26 0.42 0.00 0.21 0.00 0.00 66.02 64.25 2kks s SER 109 CO 0.02 -0.85 1.88 -0.11 0.41 0.00 0.00 173.24 174.58 2kks n LEU 110 N 5.94 7.14 -0.35 2.44 7.94 0.12 -1.70 117.00 138.53 2kks n LEU 110 Ca -0.08 -4.58 -0.02 0.00 -1.11 0.00 0.00 56.01 50.22 2kks n LEU 110 Cb 0.45 -0.90 0.11 0.00 0.53 0.00 0.00 43.42 43.60 2kks n LEU 110 CO 0.53 1.69 1.26 0.00 -1.11 0.00 0.00 177.39 179.76 2kks h ALA 111 N 2.38 1.21 -3.76 1.96 0.00 -1.69 -3.42 119.26 115.93 2kks h ALA 111 Ca 0.55 -0.06 -0.40 0.00 0.00 0.00 0.00 54.91 55.00 2kks h ALA 111 Cb 0.65 -0.36 -0.26 0.00 0.00 0.00 0.00 17.79 17.82 2kks h ALA 111 CO 1.40 0.55 -0.78 -1.21 0.00 0.00 0.00 179.25 179.21 2kks s GLU 112 N -6.11 0.80 0.44 0.00 2.02 -1.23 -4.93 118.70 109.69 2kks s GLU 112 Ca -0.13 -0.61 0.30 0.00 0.02 0.00 0.00 54.97 54.55 2kks s GLU 112 Cb 0.18 -0.77 1.32 0.00 0.10 0.00 0.00 34.13 34.96 2kks s GLU 112 CO 0.81 0.19 1.90 -1.00 0.02 0.00 0.00 175.26 177.18 2kks h PRO 113 N 5.20 0.00 -0.42 0.39 0.13 -1.96 -1.84 132.00 133.51 2kks h PRO 113 Ca -0.35 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.78 2kks h PRO 113 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 2kks h PRO 113 CO 0.45 0.00 0.00 1.04 -0.23 0.00 0.00 178.00 179.26 2kks n GLN 114 N -2.73 3.46 -2.77 0.86 1.13 -1.26 -4.68 117.38 111.39 2kks n GLN 114 Ca 0.01 -2.78 -0.08 0.00 -1.94 0.00 0.00 57.00 52.21 2kks n GLN 114 Cb 0.24 -1.84 0.04 0.00 0.11 0.00 0.00 30.24 28.79 2kks n GLN 114 CO 0.00 0.00 0.00 1.17 -1.44 0.00 0.00 177.06 176.79 2kks n LYS 115 N 0.23 0.73 -3.43 -1.09 4.81 -0.69 -5.13 118.16 113.59 2kks n LYS 115 Ca 0.22 -1.85 -0.38 0.00 -0.87 0.00 0.00 58.31 55.43 2kks n LYS 115 Cb 0.87 -1.46 -0.08 0.00 0.02 0.00 0.00 35.03 34.38 2kks n LYS 115 CO 0.00 0.00 0.00 -1.25 1.17 0.00 0.00 177.40 177.32 2kks s PRO 116 N 0.65 4.13 -0.25 1.64 0.04 -1.23 -3.58 135.00 136.41 2kks s PRO 116 Ca 0.32 0.10 -0.08 0.00 0.04 0.00 0.00 61.00 61.37 2kks s PRO 116 Cb 0.19 -3.56 -0.03 0.00 0.04 0.00 0.00 34.50 31.13 2kks s PRO 116 CO -0.21 -0.07 0.09 0.08 0.04 0.00 0.00 177.00 176.94 2kks s VAL 117 N 1.41 4.57 -0.16 -0.36 1.01 -0.69 -4.91 120.40 121.28 2kks s VAL 117 Ca 0.16 -0.09 -0.00 0.00 0.00 0.00 0.00 61.98 62.05 2kks s VAL 117 Cb -0.15 -3.13 -0.00 0.00 0.00 0.00 0.00 36.38 33.09 2kks s VAL 117 CO 0.08 0.34 -0.13 0.00 0.00 0.00 0.00 175.10 175.38 2kks s LYS 119 N 0.81 0.94 -0.07 0.00 1.02 -0.84 -4.87 119.74 116.73 2kks s LYS 119 Ca -0.05 -1.43 0.04 0.00 0.02 0.00 0.00 55.97 54.55 2kks s LYS 119 Cb -0.15 -0.01 -0.01 0.00 -0.52 0.00 0.00 37.83 37.13 2kks s LYS 119 CO 0.00 -0.16 -0.21 0.45 -0.92 0.00 0.00 175.35 174.52 2kks s SER 120 N -3.08 3.43 -0.06 2.83 0.15 -1.06 -0.87 113.70 115.04 2kks s SER 120 Ca 0.20 -0.42 0.02 0.00 0.70 0.00 0.00 55.95 56.46 2kks s SER 120 Cb 0.07 -0.99 0.01 0.00 -1.71 0.00 0.00 66.02 63.40 2kks s SER 120 CO 0.00 0.25 -0.12 -0.36 1.20 0.00 0.00 173.24 174.21 2kks s PHE 121 N -0.18 1.39 -0.46 3.44 0.08 0.20 -0.64 117.98 121.81 2kks s PHE 121 Ca -0.02 -0.48 -0.17 0.00 0.12 0.00 0.00 56.93 56.38 2kks s PHE 121 Cb -0.14 -1.01 0.05 0.00 -0.57 0.00 0.00 43.02 41.35 2kks s PHE 121 CO 0.03 -0.24 0.44 -0.51 -0.10 0.00 0.00 175.22 174.85 2kks s LEU 122 N 0.55 5.26 -0.50 -0.37 1.43 0.77 -1.55 118.68 124.27 2kks s LEU 122 Ca -0.12 -1.05 -0.24 0.00 -1.03 0.00 0.00 54.13 51.69 2kks s LEU 122 Cb -0.14 -2.28 0.03 0.00 0.03 0.00 0.00 46.19 43.83 2kks s LEU 122 CO 0.03 -0.66 0.90 -0.63 0.23 0.00 0.00 176.35 176.21 2kks s ILE 123 N 1.97 4.48 0.00 -0.59 1.01 -1.26 0.30 121.20 127.11 2kks s ILE 123 Ca 0.08 0.43 0.00 0.00 0.00 0.00 0.00 60.65 61.17 2kks s ILE 123 Cb -0.21 -4.46 0.00 0.00 0.01 0.00 0.00 42.46 37.80 2kks s ILE 123 CO 0.10 -0.94 0.00 0.29 0.00 0.00 0.00 174.94 174.39 2kks n LYS 124 N 7.18 0.79 0.31 2.79 5.02 0.11 -3.98 118.16 130.39 2kks n LYS 124 Ca 0.03 0.00 -0.18 0.00 -2.02 0.00 0.00 58.31 56.14 2kks n LYS 124 Cb 0.48 0.00 -0.10 0.00 -0.02 0.00 0.00 35.03 35.39 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 -0.98 0.00 1.97 3.64 -1.94 -3.37 116.57 115.89 2kks h LYS 125 Ca 0.00 0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.45 2kks h LYS 125 Cb 0.00 0.22 0.00 0.00 -0.41 0.00 0.00 32.23 32.04 2kks h LYS 125 CO 0.00 -0.65 -0.03 0.22 -2.27 0.00 0.00 179.45 176.72 2kks h ASP 126 N -1.01 0.00 -0.08 4.20 3.58 -2.01 -3.50 116.42 117.60 2kks h ASP 126 Ca -0.06 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.39 2kks h ASP 126 Cb 0.87 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.92 2kks h ASP 126 CO -0.05 0.20 0.00 0.61 -2.88 0.00 0.00 179.24 177.12 2kks n GLY 127 N 1.89 5.39 3.28 -0.78 0.00 -1.26 -5.16 105.19 108.55 2kks n GLY 127 Ca -0.00 -1.60 -0.29 0.00 0.00 0.00 0.00 46.02 44.13 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 1.47 1.87 0.00 1.61 0.11 -1.26 0.10 120.40 124.30 2kks s VAL 128 Ca 0.00 -1.08 0.04 0.00 -2.93 0.00 0.00 61.98 58.00 2kks s VAL 128 Cb 0.00 -1.57 -0.03 0.00 -1.53 0.00 0.00 36.38 33.25 2kks s VAL 128 CO 0.00 0.46 -0.08 -0.62 -3.33 0.00 0.00 175.10 171.53 2kks s ASP 129 N -0.73 4.50 0.00 3.54 2.15 0.15 -4.93 116.67 121.36 2kks s ASP 129 Ca 0.09 -0.18 -0.28 0.00 0.43 0.00 0.00 52.55 52.62 2kks s ASP 129 Cb -0.09 -1.02 -0.04 0.00 -0.30 0.00 0.00 42.92 41.47 2kks s ASP 129 CO -0.00 0.28 0.89 -1.83 -0.17 0.00 0.00 175.17 174.35 2kks s GLU 130 N -1.37 4.54 -0.06 4.34 -1.05 -1.26 -0.16 118.70 123.68 2kks s GLU 130 Ca 0.16 1.27 0.04 0.00 -0.15 0.00 0.00 54.97 56.29 2kks s GLU 130 Cb -0.11 -3.44 -0.00 0.00 -0.44 0.00 0.00 34.13 30.14 2kks s GLU 130 CO 0.07 0.04 -0.19 -2.00 0.95 0.00 0.00 175.26 174.13 2kks s GLU 131 N 0.73 2.12 -0.02 -4.83 2.56 0.19 -4.89 118.70 114.56 2kks s GLU 131 Ca 0.47 -0.66 -0.13 0.00 0.00 0.00 0.00 54.97 54.64 2kks s GLU 131 Cb -0.20 -1.76 -0.05 0.00 2.00 0.00 0.00 34.13 34.12 2kks s GLU 131 CO 0.25 0.21 0.36 -2.00 -0.56 0.00 0.00 175.26 173.52 2kks s GLU 132 N 0.20 3.81 -0.23 4.30 2.12 -1.26 -2.58 118.70 125.06 2kks s GLU 132 Ca -0.09 0.29 -0.13 0.00 0.36 0.00 0.00 54.97 55.40 2kks s GLU 132 Cb -0.14 -3.20 -0.05 0.00 0.26 0.00 0.00 34.13 31.01 2kks s GLU 132 CO 0.04 0.70 0.26 0.42 -0.54 0.00 0.00 175.26 176.14 2kks s ILE 133 N -1.10 5.29 -0.23 -3.70 1.01 -1.26 -1.10 121.20 120.11 2kks s ILE 133 Ca 0.23 0.39 -0.10 0.00 0.00 0.00 0.00 60.65 61.17 2kks s ILE 133 Cb -0.16 -3.60 -0.05 0.00 0.01 0.00 0.00 42.46 38.67 2kks s ILE 133 CO 0.12 0.29 0.15 -0.63 0.00 0.00 0.00 174.94 174.87 2kks s ILE 134 N 1.26 5.31 -0.30 2.92 -1.09 0.49 -4.96 121.20 124.83 2kks s ILE 134 Ca 0.12 0.16 -0.15 0.00 -2.23 0.00 0.00 60.65 58.56 2kks s ILE 134 Cb -0.14 -3.46 -0.03 0.00 -1.58 0.00 0.00 42.46 37.25 2kks s ILE 134 CO 0.06 0.37 0.35 -0.76 -1.23 0.00 0.00 174.94 173.73 2kks s LEU 135 N 0.91 4.18 0.33 2.97 1.43 -1.25 -1.18 118.68 126.07 2kks s LEU 135 Ca 0.07 0.06 0.07 0.00 -1.03 0.00 0.00 54.13 53.30 2kks s LEU 135 Cb -0.13 -2.36 -0.02 0.00 0.03 0.00 0.00 46.19 43.71 2kks s LEU 135 CO 0.03 -0.23 0.32 -0.54 0.23 0.00 0.00 176.35 176.16 2kks s LYS 136 N 2.02 2.82 -0.00 1.70 -0.14 0.86 -4.86 119.74 122.14 2kks s LYS 136 Ca 0.13 -1.22 0.05 0.00 -1.36 0.00 0.00 55.97 53.57 2kks s LYS 136 Cb -0.16 -2.55 -0.07 0.00 -1.68 0.00 0.00 37.83 33.37 2kks s LYS 136 CO 0.11 0.12 0.16 0.39 -0.76 0.00 0.00 175.35 175.37 2kks n GLU 137 N -1.40 2.88 -3.35 1.68 1.02 -1.26 0.59 120.64 120.79 2kks n GLU 137 Ca -0.02 -0.02 -0.38 0.00 -0.02 0.00 0.00 57.16 56.71 2kks n GLU 137 Cb 0.59 -0.92 -0.06 0.00 -0.02 0.00 0.00 31.44 31.04 2kks n GLU 137 CO 0.00 0.00 0.00 -1.83 1.18 0.00 0.00 177.13 176.48 2kks s GLU 138 N -1.89 4.16 0.49 3.49 -1.05 -1.26 -4.91 118.70 117.73 2kks s GLU 138 Ca 0.00 0.54 -0.10 0.00 -0.15 0.00 0.00 54.97 55.26 2kks s GLU 138 Cb 0.03 -3.30 -0.05 0.00 -0.44 0.00 0.00 34.13 30.37 2kks s GLU 138 CO 0.21 0.48 0.86 -0.51 0.95 0.00 0.00 175.26 177.25 2kks s LEU 139 N -0.48 3.62 -0.22 1.83 1.43 -1.26 -4.83 118.68 118.77 2kks s LEU 139 Ca 0.27 1.20 -0.04 0.00 -1.03 0.00 0.00 54.13 54.53 2kks s LEU 139 Cb -0.17 -4.15 -0.01 0.00 0.03 0.00 0.00 46.19 41.89 2kks s LEU 139 CO 0.14 -0.58 -0.03 -1.83 0.23 0.00 0.00 176.35 174.28 2kks s GLU 140 N -4.41 3.41 -0.36 1.70 4.04 -1.26 -5.02 118.70 116.79 2kks s GLU 140 Ca 0.52 -0.61 -0.00 0.00 0.04 0.00 0.00 54.97 54.92 2kks s GLU 140 Cb -0.10 -3.03 0.13 0.00 0.02 0.00 0.00 34.13 31.15 2kks s GLU 140 CO 0.40 -0.19 0.20 -1.01 -1.84 0.00 0.00 175.26 172.82 2kks s HIS 141 N 1.46 1.04 -0.92 4.83 0.09 -1.26 -4.91 115.29 115.61 2kks s HIS 141 Ca 0.05 -1.72 -0.26 0.00 -0.00 0.00 0.00 55.06 53.14 2kks s HIS 141 Cb -0.14 -1.20 -0.15 0.00 -0.00 0.00 0.00 32.58 31.09 2kks s HIS 141 CO -0.02 -0.82 2.22 -1.58 -0.00 0.00 0.00 174.74 174.54 2kks s HIS 142 N 1.08 1.32 -0.95 1.40 2.46 -1.26 -3.35 115.29 116.00 2kks s HIS 142 Ca 0.16 1.77 -0.01 0.00 0.47 0.00 0.00 55.06 57.45 2kks s HIS 142 Cb -0.22 -3.54 0.00 0.00 -0.13 0.00 0.00 32.58 28.70 2kks s HIS 142 CO -0.06 -1.31 0.04 0.72 -2.47 0.00 0.00 174.74 171.65 2kks n HIS 143 N 17.96 -1.51 -3.45 3.88 8.25 -1.26 -4.90 115.22 134.19 2kks n HIS 143 Ca 0.44 0.03 -0.17 0.00 -0.26 0.00 0.00 57.72 57.76 2kks n HIS 143 Cb 0.45 -2.57 -0.11 0.00 1.12 0.00 0.00 29.99 28.88 2kks n HIS 143 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2kks s HIS 144 N -2.56 -0.38 0.23 4.41 5.04 -1.21 -5.08 115.29 115.72 2kks s HIS 144 Ca 0.03 0.14 0.00 0.00 -1.54 0.00 0.00 55.06 53.69 2kks s HIS 144 Cb -0.01 -0.36 0.00 0.00 0.04 0.00 0.00 32.58 32.24 2kks s HIS 144 CO 0.04 -0.72 0.00 0.72 -2.34 0.00 0.00 174.74 172.43 2kks n HIS 145 N 5.32 -1.44 0.40 3.88 -0.00 -1.26 -4.79 115.22 117.32 2kks n HIS 145 Ca -0.04 0.79 0.05 0.00 -0.00 0.00 0.00 57.72 58.52 2kks n HIS 145 Cb 0.48 -1.31 0.04 0.00 -0.00 0.00 0.00 29.99 29.20 2kks n HIS 145 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92