#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kks s ILE 2 N 0.00 1.61 -0.11 3.17 2.07 -0.81 -2.61 121.20 124.53 2kks s ILE 2 Ca 0.00 -0.82 0.03 0.00 -1.41 0.00 0.00 60.65 58.45 2kks s ILE 2 Cb 0.00 -1.37 0.01 0.00 0.13 0.00 0.00 42.46 41.22 2kks s ILE 2 CO 0.00 0.46 -0.20 -0.89 -1.91 0.00 0.00 174.94 172.40 2kks s THR 3 N -0.02 1.80 0.16 4.00 2.01 -0.01 -0.24 115.64 123.33 2kks s THR 3 Ca -0.04 -0.85 -0.00 0.00 0.31 0.00 0.00 61.69 61.11 2kks s THR 3 Cb -0.12 -1.59 -0.04 0.00 0.01 0.00 0.00 72.50 70.76 2kks s THR 3 CO 0.03 0.50 0.06 -1.48 -0.69 0.00 0.00 174.62 173.03 2kks s LEU 4 N 0.63 1.75 0.52 4.42 2.34 -0.45 -0.19 118.68 127.70 2kks s LEU 4 Ca -0.13 -1.24 -0.02 0.00 0.06 0.00 0.00 54.13 52.79 2kks s LEU 4 Cb -0.16 0.20 0.00 0.00 -0.56 0.00 0.00 46.19 45.67 2kks s LEU 4 CO 0.04 -0.71 0.78 0.42 -1.06 0.00 0.00 176.35 175.82 2kks s THR 5 N -3.95 3.76 0.24 5.48 -4.23 -1.26 -1.09 115.64 114.59 2kks s THR 5 Ca 0.27 -0.28 -0.05 0.00 -1.18 0.00 0.00 61.69 60.46 2kks s THR 5 Cb 0.07 -3.44 0.20 0.00 1.34 0.00 0.00 72.50 70.67 2kks s THR 5 CO 0.05 -0.37 1.79 0.50 -0.54 0.00 0.00 174.62 176.04 2kks h LYS 6 N 0.11 0.65 -0.54 3.99 3.11 -0.91 -2.08 116.57 120.90 2kks h LYS 6 Ca -0.46 -0.04 0.03 0.00 -2.81 0.00 0.00 60.65 57.37 2kks h LYS 6 Cb 1.26 -0.15 -0.04 0.00 -1.00 0.00 0.00 32.23 32.30 2kks h LYS 6 CO 0.59 0.43 0.32 0.87 -2.81 0.00 0.00 179.45 178.85 2kks h LYS 7 N 0.67 0.62 -0.92 1.90 6.56 -1.91 -1.13 116.57 122.37 2kks h LYS 7 Ca 0.39 -0.04 -0.00 0.00 -1.06 0.00 0.00 60.65 59.94 2kks h LYS 7 Cb 0.41 -0.14 -0.04 0.00 -0.57 0.00 0.00 32.23 31.89 2kks h LYS 7 CO -0.28 0.41 0.56 1.96 -2.06 0.00 0.00 179.45 180.05 2kks h GLN 8 N 0.64 1.24 -0.34 3.15 1.08 -1.76 0.40 115.11 119.51 2kks h GLN 8 Ca 0.22 -0.11 -0.03 0.00 -1.45 0.00 0.00 58.65 57.28 2kks h GLN 8 Cb 0.03 -0.26 -0.01 0.00 -0.05 0.00 0.00 27.48 27.18 2kks h GLN 8 CO -0.10 0.86 0.10 1.98 -0.95 0.00 0.00 178.83 180.71 2kks h MET 9 N 1.26 0.54 -0.60 1.46 4.05 -1.06 -0.48 114.93 120.11 2kks h MET 9 Ca 0.33 -0.12 0.04 0.00 -0.28 0.00 0.00 59.70 59.67 2kks h MET 9 Cb -0.07 -0.07 -0.05 0.00 -0.80 0.00 0.00 31.60 30.61 2kks h MET 9 CO -0.06 0.58 0.34 0.93 0.23 0.00 0.00 176.91 178.92 2kks h GLU 10 N 0.40 0.63 -0.43 0.39 4.39 -0.52 0.23 114.58 119.67 2kks h GLU 10 Ca 0.11 -0.04 0.02 0.00 0.34 0.00 0.00 59.36 59.79 2kks h GLU 10 Cb 0.27 -0.14 -0.03 0.00 -0.10 0.00 0.00 28.75 28.75 2kks h GLU 10 CO -0.00 0.42 0.25 0.93 -1.16 0.00 0.00 179.01 179.45 2kks h GLU 11 N 0.65 0.50 -0.60 2.33 5.08 0.05 0.10 114.58 122.68 2kks h GLU 11 Ca 0.25 -0.03 -0.06 0.00 -1.00 0.00 0.00 59.36 58.52 2kks h GLU 11 Cb 0.11 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.22 2kks h GLU 11 CO -0.14 0.33 0.13 0.52 -1.00 0.00 0.00 179.01 178.85 2kks h MET 12 N 0.51 0.98 -0.81 2.33 2.86 -0.62 -2.29 114.93 117.89 2kks h MET 12 Ca 0.17 -0.24 -0.01 0.00 -2.06 0.00 0.00 59.70 57.56 2kks h MET 12 Cb 0.01 -0.12 -0.04 0.00 0.06 0.00 0.00 31.60 31.50 2kks h MET 12 CO -0.08 0.90 0.48 -0.07 1.06 0.00 0.00 176.91 179.20 2kks h LEU 13 N 0.88 0.99 -0.30 1.22 3.38 -0.07 0.17 115.31 121.58 2kks h LEU 13 Ca 0.19 -0.07 -0.04 0.00 0.09 0.00 0.00 57.88 58.05 2kks h LEU 13 Cb 0.38 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 2kks h LEU 13 CO 0.01 0.77 0.05 0.00 0.09 0.00 0.00 178.44 179.36 2kks h ALA 14 N 1.26 0.40 -0.22 1.53 0.00 -0.65 -1.63 119.26 119.95 2kks h ALA 14 Ca 0.29 -0.19 -0.08 0.00 0.00 0.00 0.00 54.91 54.93 2kks h ALA 14 Cb -0.02 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 2kks h ALA 14 CO -0.05 0.09 -0.21 1.25 0.00 0.00 0.00 179.25 180.33 2kks h HIS 15 N 0.33 0.43 0.14 0.00 -0.00 -1.16 -0.76 115.15 114.12 2kks h HIS 15 Ca 0.09 -0.08 0.00 0.00 -0.00 0.00 0.00 60.37 60.39 2kks h HIS 15 Cb 0.34 -0.11 -0.01 0.00 -0.00 0.00 0.00 27.41 27.62 2kks h HIS 15 CO 0.02 0.58 -0.13 0.00 -0.00 0.00 0.00 177.93 178.40 2kks h ALA 16 N 1.43 -0.26 -0.64 5.26 0.00 -0.33 -0.90 119.26 123.83 2kks h ALA 16 Ca 0.06 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 54.88 2kks h ALA 16 Cb 0.57 0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.52 2kks h ALA 16 CO 0.04 -0.66 0.22 0.00 0.00 0.00 0.00 179.25 178.84 2kks h ARG 17 N -0.29 0.96 -0.91 0.00 3.08 -1.06 -0.71 114.38 115.45 2kks h ARG 17 Ca 0.00 -0.18 0.07 0.00 0.07 0.00 0.00 59.98 59.94 2kks h ARG 17 Cb 0.27 -0.15 -0.06 0.00 0.08 0.00 0.00 29.97 30.11 2kks h ARG 17 CO -0.03 0.81 0.59 0.37 -1.07 0.00 0.00 179.97 180.65 2kks h GLN 18 N 0.94 1.00 -0.02 0.04 4.15 -0.83 -2.83 115.11 117.55 2kks h GLN 18 Ca 0.21 -0.06 0.00 0.00 0.77 0.00 0.00 58.65 59.57 2kks h GLN 18 Cb 0.24 -0.22 0.00 0.00 0.21 0.00 0.00 27.48 27.71 2kks h GLN 18 CO -0.01 0.66 -0.34 0.00 -1.93 0.00 0.00 178.83 177.21 2kks n ALA 19 N -2.39 3.24 -1.70 3.38 0.00 -0.37 -4.98 120.51 117.69 2kks n ALA 19 Ca 0.14 -0.62 -0.41 0.00 0.00 0.00 0.00 53.44 52.55 2kks n ALA 19 Cb 0.21 -0.85 0.01 0.00 0.00 0.00 0.00 19.45 18.82 2kks n ALA 19 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 2kks n LEU 20 N 0.19 4.08 -1.95 0.00 4.77 -0.33 -0.11 117.00 123.66 2kks n LEU 20 Ca 0.11 1.09 -0.19 0.00 -0.03 0.00 0.00 56.01 56.99 2kks n LEU 20 Cb 0.48 -1.50 0.12 0.00 -2.33 0.00 0.00 43.42 40.19 2kks n LEU 20 CO 0.25 -0.69 1.13 -0.81 -1.33 0.00 0.00 177.39 175.94 2kks n PRO 21 N -0.04 1.98 -2.37 3.23 -0.04 -1.26 -5.06 135.00 131.45 2kks n PRO 21 Ca 0.07 -2.26 -0.30 0.00 -0.04 0.00 0.00 63.50 60.97 2kks n PRO 21 Cb 0.40 -1.89 -0.01 0.00 -0.04 0.00 0.00 33.50 31.97 2kks n PRO 21 CO 0.00 0.00 0.00 -0.80 -0.04 0.00 0.00 175.50 174.66 2kks s ASN 22 N -0.72 6.35 -0.35 3.54 0.02 0.85 -4.71 114.94 119.90 2kks s ASN 22 Ca 0.43 1.23 -0.28 0.00 -1.02 0.00 0.00 52.86 53.22 2kks s ASN 22 Cb 0.36 -2.38 -0.01 0.00 0.02 0.00 0.00 41.25 39.24 2kks s ASN 22 CO 0.07 -0.65 1.73 -1.61 0.02 0.00 0.00 177.10 176.66 2kks s GLU 23 N -4.65 3.36 -0.25 -0.60 2.02 -1.26 -4.86 118.70 112.46 2kks s GLU 23 Ca 0.52 1.32 -0.29 0.00 0.02 0.00 0.00 54.97 56.54 2kks s GLU 23 Cb -0.10 -4.17 -0.01 0.00 0.10 0.00 0.00 34.13 29.94 2kks s GLU 23 CO 0.44 -1.83 1.42 0.00 0.02 0.00 0.00 175.26 175.30 2kks s ALA 24 N 6.70 3.38 0.26 5.21 0.00 -1.25 -4.61 121.76 131.45 2kks s ALA 24 Ca 0.76 0.31 0.11 0.00 0.00 0.00 0.00 51.96 53.13 2kks s ALA 24 Cb -0.21 -3.78 -0.05 0.00 0.00 0.00 0.00 23.12 19.09 2kks s ALA 24 CO 0.33 -1.74 -0.12 0.00 0.00 0.00 0.00 175.76 174.24 2kks n GLY 26 N -0.58 0.79 3.38 0.00 0.00 -0.52 -0.86 105.19 107.40 2kks n GLY 26 Ca -0.07 -0.95 -0.23 0.00 0.00 0.00 0.00 46.02 44.77 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 2.47 -0.08 0.99 1.43 0.99 -1.26 118.68 123.21 2kks s LEU 27 Ca 0.09 -0.90 0.01 0.00 -1.03 0.00 0.00 54.13 52.29 2kks s LEU 27 Cb -0.01 -0.94 -0.03 0.00 0.03 0.00 0.00 46.19 45.24 2kks s LEU 27 CO 0.01 0.01 -0.10 -0.76 0.23 0.00 0.00 176.35 175.74 2kks s LEU 28 N -2.85 2.99 0.03 1.79 1.43 0.79 -0.66 118.68 122.20 2kks s LEU 28 Ca 0.20 -0.13 0.08 0.00 -1.03 0.00 0.00 54.13 53.24 2kks s LEU 28 Cb -0.06 -1.65 -0.02 0.00 0.03 0.00 0.00 46.19 44.49 2kks s LEU 28 CO 0.09 0.30 -0.23 -0.83 0.23 0.00 0.00 176.35 175.91 2kks s GLY 29 N -0.46 1.18 0.00 -3.19 0.00 0.40 -0.10 107.32 105.15 2kks s GLY 29 Ca 0.06 -1.08 0.00 0.00 0.00 0.00 0.00 44.72 43.70 2kks s GLY 29 CO 0.02 -0.97 0.00 0.61 0.00 0.00 0.00 173.10 172.76 2kks n GLY 30 N 2.04 -0.63 3.06 0.20 0.00 0.70 -0.04 105.19 110.52 2kks n GLY 30 Ca -0.17 -0.29 -0.16 0.00 0.00 0.00 0.00 46.02 45.40 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 -1.44 0.65 -0.21 1.61 0.52 0.24 -0.28 118.95 120.04 2kks s ARG 31 Ca 0.00 -0.58 -0.03 0.00 -0.52 0.00 0.00 55.73 54.60 2kks s ARG 31 Cb 0.00 -0.57 -0.01 0.00 0.52 0.00 0.00 34.95 34.89 2kks s ARG 31 CO 0.00 0.14 -0.07 -0.98 0.02 0.00 0.00 175.30 174.41 2kks s ARG 32 N -0.96 3.34 0.00 3.54 1.70 -1.26 0.05 118.95 125.37 2kks s ARG 32 Ca -0.02 -0.65 0.29 0.00 -0.47 0.00 0.00 55.73 54.88 2kks s ARG 32 Cb -0.07 -2.92 1.25 0.00 -0.57 0.00 0.00 34.95 32.64 2kks s ARG 32 CO 0.00 -0.15 1.86 -3.47 -1.08 0.00 0.00 175.30 172.46 2kks n ASP 33 N 4.63 1.01 0.00 -2.89 2.03 -0.61 -4.86 116.55 115.85 2kks n ASP 33 Ca -0.18 -1.24 0.00 0.00 0.52 0.00 0.00 54.79 53.88 2kks n ASP 33 Cb 0.51 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.91 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 1.16 3.70 0.00 0.27 0.00 -1.26 -4.84 105.19 104.22 2kks n GLY 34 Ca 0.19 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.63 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 0.00 4.26 -4.92 1.61 2.03 -1.26 -5.08 116.55 113.19 2kks n ASP 35 Ca 0.00 0.00 -0.21 0.00 0.52 0.00 0.00 54.79 55.10 2kks n ASP 35 Cb 0.00 0.41 -0.02 0.00 -0.72 0.00 0.00 41.12 40.79 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 -2.75 5.86 -0.06 1.67 1.01 -1.26 -4.69 116.67 116.45 2kks s ASP 36 Ca 0.00 -0.17 0.03 0.00 0.71 0.00 0.00 52.55 53.11 2kks s ASP 36 Cb 0.00 -1.44 0.01 0.00 1.01 0.00 0.00 42.92 42.50 2kks s ASP 36 CO 0.00 -0.20 -0.12 -0.13 0.21 0.00 0.00 175.17 174.93 2kks s ARG 37 N -3.99 1.58 -0.19 8.23 3.00 -1.07 -1.57 118.95 124.93 2kks s ARG 37 Ca 0.38 -0.41 0.01 0.00 0.00 0.00 0.00 55.73 55.70 2kks s ARG 37 Cb -0.08 -1.34 0.03 0.00 0.00 0.00 0.00 34.95 33.56 2kks s ARG 37 CO 0.28 0.07 -0.18 -1.58 0.00 0.00 0.00 175.30 173.88 2kks s TRP 38 N 0.52 2.79 -0.05 -0.53 0.51 0.11 -0.83 118.94 121.45 2kks s TRP 38 Ca -0.11 -1.70 -0.19 0.00 -2.12 0.00 0.00 56.10 51.98 2kks s TRP 38 Cb -0.14 -1.89 -0.05 0.00 -0.81 0.00 0.00 33.47 30.58 2kks s TRP 38 CO 0.03 -0.81 0.52 0.08 -0.51 0.00 0.00 176.95 176.26 2kks s VAL 39 N 1.28 5.03 -0.06 4.03 1.01 0.73 -0.59 120.40 131.83 2kks s VAL 39 Ca 0.03 1.07 0.08 0.00 0.00 0.00 0.00 61.98 63.16 2kks s VAL 39 Cb -0.14 -3.85 -0.12 0.00 0.00 0.00 0.00 36.38 32.27 2kks s VAL 39 CO -0.12 0.41 0.08 -1.84 0.00 0.00 0.00 175.10 173.63 2kks n GLU 40 N 2.94 1.93 -3.71 2.72 -0.00 0.94 -3.95 120.64 121.51 2kks n GLU 40 Ca -0.08 -0.03 -0.14 0.00 -0.00 0.00 0.00 57.16 56.91 2kks n GLU 40 Cb 0.51 -1.22 -0.09 0.00 -0.00 0.00 0.00 31.44 30.64 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 -2.34 0.62 -0.10 3.44 3.52 -0.95 -4.86 118.95 118.28 2kks s ARG 41 Ca -0.04 0.35 0.02 0.00 -0.13 0.00 0.00 55.73 55.92 2kks s ARG 41 Cb 0.04 0.29 -0.02 0.00 -1.56 0.00 0.00 34.95 33.70 2kks s ARG 41 CO 0.36 -0.13 -0.15 0.08 -0.81 0.00 0.00 175.30 174.66 2kks s VAL 42 N -0.37 2.91 -0.63 7.11 1.01 -1.26 -0.45 120.40 128.72 2kks s VAL 42 Ca -0.05 -0.73 0.01 0.00 0.00 0.00 0.00 61.98 61.21 2kks s VAL 42 Cb -0.03 -2.19 0.16 0.00 0.00 0.00 0.00 36.38 34.32 2kks s VAL 42 CO 0.03 0.55 0.43 -0.31 0.00 0.00 0.00 175.10 175.79 2kks s TYR 43 N 0.03 3.41 -0.03 5.22 2.02 0.17 -4.99 117.35 123.17 2kks s TYR 43 Ca -0.05 -3.03 -0.30 0.00 -0.37 0.00 0.00 57.07 53.32 2kks s TYR 43 Cb -0.15 -2.98 -0.04 0.00 -0.40 0.00 0.00 41.96 38.39 2kks s TYR 43 CO 0.04 -0.74 1.24 -2.14 -1.57 0.00 0.00 175.55 172.38 2kks s PRO 44 N -0.55 4.35 0.71 -1.71 0.02 -1.26 -0.01 135.00 136.55 2kks s PRO 44 Ca 0.20 1.73 0.02 0.00 0.02 0.00 0.00 61.00 62.97 2kks s PRO 44 Cb -0.18 -3.54 0.13 0.00 0.02 0.00 0.00 34.50 30.93 2kks s PRO 44 CO -0.05 -0.45 0.98 -0.51 -0.33 0.00 0.00 177.00 176.64 2kks s LEU 45 N 2.14 2.95 0.23 -5.54 2.01 -0.03 -4.91 118.68 115.54 2kks s LEU 45 Ca 0.58 -0.56 -0.01 0.00 0.01 0.00 0.00 54.13 54.15 2kks s LEU 45 Cb -0.26 -1.71 -0.04 0.00 0.01 0.00 0.00 46.19 44.18 2kks s LEU 45 CO 0.23 -1.86 0.43 0.21 1.01 0.00 0.00 176.35 176.37 2kks s ASN 46 N -4.78 6.37 -0.64 2.29 2.47 -1.26 -4.51 114.94 114.89 2kks s ASN 46 Ca 0.67 0.41 -0.18 0.00 0.42 0.00 0.00 52.86 54.18 2kks s ASN 46 Cb -0.04 -2.01 0.13 0.00 -1.45 0.00 0.00 41.25 37.87 2kks s ASN 46 CO 0.44 -0.09 0.72 0.21 -3.72 0.00 0.00 177.10 174.65 2kks s ASN 47 N -3.33 6.30 0.33 -4.21 2.47 -1.26 -4.11 114.94 111.12 2kks s ASN 47 Ca 0.39 -1.71 0.26 0.00 0.42 0.00 0.00 52.86 52.22 2kks s ASN 47 Cb -0.11 -2.28 1.08 0.00 -1.45 0.00 0.00 41.25 38.49 2kks s ASN 47 CO 0.30 -1.00 1.78 -0.07 -3.72 0.00 0.00 177.10 174.39 2kks h LEU 48 N 9.55 0.00 -0.53 3.21 -0.00 -1.90 -3.01 115.31 122.63 2kks h LEU 48 Ca -0.20 0.00 -0.16 0.00 -0.00 0.00 0.00 57.88 57.51 2kks h LEU 48 Cb 1.08 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.73 2kks h LEU 48 CO 1.05 0.00 -0.69 -0.78 -0.00 0.00 0.00 178.44 178.02 2kks h ASP 49 N 0.00 0.29 -0.76 -0.43 1.82 -1.89 -3.47 116.42 111.98 2kks h ASP 49 Ca 0.00 -0.18 -0.33 0.00 -0.39 0.00 0.00 57.03 56.13 2kks h ASP 49 Cb 0.40 -0.08 -0.13 0.00 0.68 0.00 0.00 39.33 40.20 2kks h ASP 49 CO 0.00 0.89 -0.30 0.00 -1.61 0.00 0.00 179.24 178.22 2kks n GLN 50 N -3.81 -1.34 -3.81 0.28 6.02 -1.14 -4.98 117.38 108.60 2kks n GLN 50 Ca -0.03 1.05 -0.37 0.00 -0.01 0.00 0.00 57.00 57.65 2kks n GLN 50 Cb 0.68 -5.34 -0.06 0.00 1.02 0.00 0.00 30.24 26.54 2kks n GLN 50 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 177.06 174.93 2kks s SER 51 N -2.70 6.47 0.40 1.08 0.01 -1.26 -4.99 113.70 112.71 2kks s SER 51 Ca 0.00 0.55 0.28 0.00 1.31 0.00 0.00 55.95 58.09 2kks s SER 51 Cb 0.00 -2.10 0.96 0.00 0.21 0.00 0.00 66.02 65.10 2kks s SER 51 CO 0.00 0.36 1.80 1.55 0.41 0.00 0.00 173.24 177.37 2kks h PRO 52 N 4.71 0.00 0.00 12.44 0.13 -1.94 -3.32 132.00 144.03 2kks h PRO 52 Ca -0.53 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.57 2kks h PRO 52 Cb 1.22 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.35 2kks h PRO 52 CO 0.60 0.00 -0.17 1.05 -0.23 0.00 0.00 178.00 179.25 2kks h GLU 53 N 0.00 0.00 -4.45 0.86 9.09 -1.94 -3.40 114.58 114.74 2kks h GLU 53 Ca 0.00 0.00 -0.25 0.00 0.05 0.00 0.00 59.36 59.16 2kks h GLU 53 Cb 0.62 0.00 -0.13 0.00 -1.65 0.00 0.00 28.75 27.58 2kks h GLU 53 CO 0.00 0.53 -0.48 -1.01 0.05 0.00 0.00 179.01 178.09 2kks s HIS 54 N -1.98 1.12 0.39 2.06 3.76 -1.25 -4.56 115.29 114.83 2kks s HIS 54 Ca -0.12 -1.32 0.08 0.00 -0.15 0.00 0.00 55.06 53.55 2kks s HIS 54 Cb -0.01 -0.43 -0.03 0.00 1.11 0.00 0.00 32.58 33.22 2kks s HIS 54 CO 0.37 -0.77 0.28 -0.59 -0.85 0.00 0.00 174.74 173.18 2kks s PHE 55 N -3.93 2.71 0.00 1.40 -0.71 -1.26 -4.25 117.98 111.94 2kks s PHE 55 Ca 0.36 -0.47 0.00 0.00 -1.04 0.00 0.00 56.93 55.78 2kks s PHE 55 Cb 0.04 -1.98 0.00 0.00 -1.21 0.00 0.00 43.02 39.88 2kks s PHE 55 CO 0.15 0.07 0.09 0.43 -1.34 0.00 0.00 175.22 174.62 2kks n SER 56 N -1.38 0.00 -0.08 1.98 7.64 -1.26 -4.95 113.62 115.57 2kks n SER 56 Ca 0.01 -1.00 0.00 0.00 1.01 0.00 0.00 58.87 58.89 2kks n SER 56 Cb 0.62 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.82 2kks n SER 56 CO 0.00 0.00 0.00 1.15 -3.01 0.00 0.00 175.04 173.18 2kks n MET 57 N 0.00 0.00 -4.20 1.43 0.00 -1.26 -4.84 117.12 108.26 2kks n MET 57 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 57.70 57.54 2kks n MET 57 Cb 0.30 0.00 -0.14 0.00 0.00 0.00 0.00 33.22 33.38 2kks n MET 57 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 175.97 176.31 2kks s ASP 58 N -4.00 0.76 0.37 3.17 2.15 -1.26 -4.04 116.67 113.82 2kks s ASP 58 Ca 0.00 -0.17 0.18 0.00 0.43 0.00 0.00 52.55 52.99 2kks s ASP 58 Cb 0.00 -0.07 0.67 0.00 -0.30 0.00 0.00 42.92 43.22 2kks s ASP 58 CO 0.00 0.04 1.73 1.55 -0.17 0.00 0.00 175.17 178.32 2kks h PRO 59 N 5.79 0.00 -0.05 4.34 0.13 -1.98 -2.31 132.00 137.91 2kks h PRO 59 Ca -0.30 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.77 2kks h PRO 59 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 2kks h PRO 59 CO 0.49 0.39 -0.22 0.00 -0.23 0.00 0.00 178.00 178.42 2kks h ARG 60 N 0.00 0.24 -0.07 0.86 3.08 -1.99 -0.10 114.38 116.40 2kks h ARG 60 Ca -0.00 -0.19 -0.14 0.00 0.07 0.00 0.00 59.98 59.71 2kks h ARG 60 Cb 0.90 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.98 2kks h ARG 60 CO 0.05 0.84 -0.58 1.05 -1.07 0.00 0.00 179.97 180.25 2kks h GLU 61 N -0.29 0.21 -0.03 0.04 4.11 -1.99 -1.92 114.58 114.70 2kks h GLU 61 Ca -0.01 -0.14 0.01 0.00 0.07 0.00 0.00 59.36 59.29 2kks h GLU 61 Cb 0.87 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.13 2kks h GLU 61 CO 0.05 0.74 -0.04 0.37 0.07 0.00 0.00 179.01 180.19 2kks h GLN 62 N 0.16 -0.06 -0.57 1.06 4.15 -1.34 -0.18 115.11 118.33 2kks h GLN 62 Ca -0.00 0.00 -0.05 0.00 0.77 0.00 0.00 58.65 59.37 2kks h GLN 62 Cb 1.07 0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.75 2kks h GLN 62 CO 0.09 -0.04 0.18 1.25 -1.93 0.00 0.00 178.83 178.37 2kks h LEU 63 N -0.06 0.83 -0.85 -2.39 5.85 -0.89 -2.04 115.31 115.76 2kks h LEU 63 Ca 0.03 -0.21 -0.03 0.00 0.84 0.00 0.00 57.88 58.51 2kks h LEU 63 Cb 0.10 -0.22 -0.04 0.00 0.37 0.00 0.00 40.66 40.88 2kks h LEU 63 CO -0.07 0.82 0.41 0.74 -0.34 0.00 0.00 178.44 180.00 2kks h THR 64 N 0.80 1.26 -0.71 1.05 2.02 -1.22 -1.07 112.91 115.05 2kks h THR 64 Ca 0.18 -0.73 -0.05 0.00 0.77 0.00 0.00 66.41 66.58 2kks h THR 64 Cb 0.29 0.17 -0.03 0.00 -1.74 0.00 0.00 68.15 66.84 2kks h THR 64 CO -0.01 0.31 0.25 0.00 0.37 0.00 0.00 175.52 176.44 2kks h ALA 65 N 1.22 0.92 -0.57 6.16 0.00 -0.66 0.22 119.26 126.55 2kks h ALA 65 Ca 0.29 -0.21 -0.09 0.00 0.00 0.00 0.00 54.91 54.91 2kks h ALA 65 Cb 0.12 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 2kks h ALA 65 CO -0.04 0.58 0.02 0.28 0.00 0.00 0.00 179.25 180.09 2kks h VAL 66 N 1.03 1.26 -0.27 0.00 2.07 -1.02 -1.08 116.25 118.24 2kks h VAL 66 Ca 0.23 -1.10 -0.07 0.00 0.82 0.00 0.00 66.70 66.59 2kks h VAL 66 Cb 0.27 0.85 -0.01 0.00 -1.52 0.00 0.00 31.29 30.88 2kks h VAL 66 CO -0.01 0.40 -0.10 0.50 0.02 0.00 0.00 177.57 178.37 2kks h LYS 67 N 0.88 0.54 -0.45 1.57 3.64 -0.84 -2.89 116.57 119.01 2kks h LYS 67 Ca 0.16 -0.22 -0.00 0.00 -1.27 0.00 0.00 60.65 59.32 2kks h LYS 67 Cb 0.52 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 32.29 2kks h LYS 67 CO 0.03 0.77 0.27 0.22 -2.27 0.00 0.00 179.45 178.47 2kks h ASP 68 N 0.28 0.54 -0.26 4.20 1.82 -0.49 -1.13 116.42 121.38 2kks h ASP 68 Ca 0.06 -0.02 0.03 0.00 -0.39 0.00 0.00 57.03 56.71 2kks h ASP 68 Cb 0.59 -0.13 -0.03 0.00 0.68 0.00 0.00 39.33 40.44 2kks h ASP 68 CO 0.03 0.42 0.05 -0.03 -1.61 0.00 0.00 179.24 178.10 2kks h MET 69 N 0.62 0.14 0.00 0.28 4.05 -0.99 -0.66 114.93 118.38 2kks h MET 69 Ca 0.16 -0.01 -0.07 0.00 -0.28 0.00 0.00 59.70 59.50 2kks h MET 69 Cb -0.02 -0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 30.74 2kks h MET 69 CO -0.03 0.09 -0.35 -0.09 0.23 0.00 0.00 176.91 176.76 2kks h ARG 70 N 0.14 0.00 -0.88 0.39 2.43 -0.95 -0.37 114.38 115.15 2kks h ARG 70 Ca 0.12 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.27 2kks h ARG 70 Cb 0.12 0.00 -0.04 0.00 -0.42 0.00 0.00 29.97 29.63 2kks h ARG 70 CO -0.16 0.35 0.49 -0.22 -1.51 0.00 0.00 179.97 178.92 2kks h LYS 71 N 0.00 1.22 0.00 0.20 3.64 -0.46 -2.14 116.57 119.03 2kks h LYS 71 Ca -0.00 -0.14 0.00 0.00 -1.27 0.00 0.00 60.65 59.24 2kks h LYS 71 Cb 1.00 -0.24 0.00 0.00 -0.41 0.00 0.00 32.23 32.58 2kks h LYS 71 CO 0.05 0.89 0.00 -0.97 -2.27 0.00 0.00 179.45 177.14 2kks h ASN 72 N 1.23 0.00 0.00 4.20 -1.24 -0.68 -3.47 115.58 115.62 2kks h ASN 72 Ca 0.31 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.32 2kks h ASN 72 Cb 0.02 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.07 2kks h ASN 72 CO -0.05 0.00 0.00 0.61 -1.29 0.00 0.00 177.43 176.70 2kks n GLY 73 N 0.94 1.49 3.35 1.57 0.00 -0.80 -5.11 105.19 106.63 2kks n GLY 73 Ca 0.04 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.87 2kks n GLY 73 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 2kks s TRP 74 N -2.00 1.62 0.30 1.61 0.51 -0.20 -4.98 118.94 115.80 2kks s TRP 74 Ca 0.00 -1.30 0.11 0.00 -2.12 0.00 0.00 56.10 52.78 2kks s TRP 74 Cb 0.00 -0.91 -0.05 0.00 -0.81 0.00 0.00 33.47 31.69 2kks s TRP 74 CO 0.00 -0.44 -0.13 0.14 -0.51 0.00 0.00 176.95 176.02 2kks s VAL 75 N -3.59 2.58 -0.16 4.03 -7.23 0.61 -2.23 120.40 114.41 2kks s VAL 75 Ca 0.35 -2.25 -0.19 0.00 -1.81 0.00 0.00 61.98 58.09 2kks s VAL 75 Cb 0.06 -2.51 -0.04 0.00 0.56 0.00 0.00 36.38 34.45 2kks s VAL 75 CO 0.16 -0.33 0.51 -0.32 -0.31 0.00 0.00 175.10 174.81 2kks s MET 76 N -3.58 4.26 0.03 4.82 1.75 -1.26 -0.21 119.30 125.11 2kks s MET 76 Ca 0.31 0.45 0.22 0.00 -1.25 0.00 0.00 55.69 55.42 2kks s MET 76 Cb -0.03 -3.51 -0.10 0.00 2.84 0.00 0.00 34.83 34.03 2kks s MET 76 CO 0.16 -0.02 0.87 1.28 -0.65 0.00 0.00 175.02 176.66 2kks n LEU 77 N 4.32 0.55 0.00 4.11 4.77 0.86 -4.97 117.00 126.64 2kks n LEU 77 Ca -0.05 -0.08 0.00 0.00 -0.03 0.00 0.00 56.01 55.84 2kks n LEU 77 Cb 0.51 -0.05 0.00 0.00 -2.33 0.00 0.00 43.42 41.54 2kks n LEU 77 CO 0.43 0.06 0.00 0.61 -1.33 0.00 0.00 177.39 177.15 2kks n GLY 78 N 1.35 0.25 3.49 -0.72 0.00 -1.25 -1.06 105.19 107.25 2kks n GLY 78 Ca 0.01 -1.56 -0.23 0.00 0.00 0.00 0.00 46.02 44.24 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 2.91 0.07 1.61 2.20 -0.98 -0.14 114.94 116.61 2kks s ASN 79 Ca 0.00 -1.32 0.02 0.00 -0.94 0.00 0.00 52.86 50.62 2kks s ASN 79 Cb 0.00 -0.20 -0.03 0.00 -2.00 0.00 0.00 41.25 39.02 2kks s ASN 79 CO 0.00 -0.48 -0.08 0.72 -2.94 0.00 0.00 177.10 174.32 2kks s PHE 80 N -3.04 0.80 -0.19 1.54 -0.12 -0.39 -1.26 117.98 115.31 2kks s PHE 80 Ca 0.34 -0.66 -0.25 0.00 -0.05 0.00 0.00 56.93 56.31 2kks s PHE 80 Cb 0.07 -0.47 0.07 0.00 -0.63 0.00 0.00 43.02 42.06 2kks s PHE 80 CO 0.15 -0.10 0.66 -3.38 -0.05 0.00 0.00 175.22 172.51 2kks s HIS 81 N -2.28 -0.70 0.10 3.49 -3.43 0.40 -1.44 115.29 111.43 2kks s HIS 81 Ca -0.01 1.58 0.07 0.00 -0.80 0.00 0.00 55.06 55.90 2kks s HIS 81 Cb -0.04 0.29 -0.04 0.00 -1.43 0.00 0.00 32.58 31.36 2kks s HIS 81 CO -0.01 -0.42 -0.11 -1.54 -2.00 0.00 0.00 174.74 170.65 2kks s SER 82 N -0.11 4.31 -0.04 7.38 1.04 -0.86 -2.14 113.70 123.28 2kks s SER 82 Ca -0.03 -0.41 -0.00 0.00 0.48 0.00 0.00 55.95 55.98 2kks s SER 82 Cb -0.03 -0.79 -0.03 0.00 0.10 0.00 0.00 66.02 65.26 2kks s SER 82 CO 0.03 0.18 0.01 -1.00 0.98 0.00 0.00 173.24 173.45 2kks s HIS 83 N -1.19 3.14 0.02 5.02 3.76 0.63 -3.89 115.29 122.78 2kks s HIS 83 Ca 0.21 0.15 -0.02 0.00 -0.15 0.00 0.00 55.06 55.25 2kks s HIS 83 Cb -0.11 -1.73 -0.27 0.00 1.11 0.00 0.00 32.58 31.58 2kks s HIS 83 CO 0.13 0.48 0.90 -1.00 -0.85 0.00 0.00 174.74 174.40 2kks h PRO 84 N 4.69 0.22 0.00 8.40 0.13 -1.88 0.57 132.00 144.13 2kks h PRO 84 Ca -0.50 -0.38 -0.12 0.00 -0.87 0.00 0.00 66.00 64.13 2kks h PRO 84 Cb 1.18 0.14 -0.26 0.00 0.13 0.00 0.00 31.00 32.19 2kks h PRO 84 CO 0.56 1.09 -0.86 0.00 -0.23 0.00 0.00 178.00 178.56 2kks n ALA 85 N -2.63 2.33 -2.49 -0.56 0.00 -1.26 -4.08 120.51 111.82 2kks n ALA 85 Ca -0.15 -2.06 -0.08 0.00 0.00 0.00 0.00 53.44 51.16 2kks n ALA 85 Cb 1.03 -0.65 -0.10 0.00 0.00 0.00 0.00 19.45 19.73 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 -0.21 0.17 1.14 0.00 -4.23 -1.26 -4.98 115.64 106.26 2kks s THR 86 Ca 0.26 -1.39 -0.13 0.00 -1.18 0.00 0.00 61.69 59.25 2kks s THR 86 Cb 0.29 -0.99 0.27 0.00 1.34 0.00 0.00 72.50 73.41 2kks s THR 86 CO -0.12 -0.77 1.04 -2.84 -0.54 0.00 0.00 174.62 171.39 2kks s PRO 87 N -2.88 -0.75 -1.41 3.99 0.02 -1.26 -4.49 135.00 128.22 2kks s PRO 87 Ca -0.03 0.85 -0.11 0.00 0.02 0.00 0.00 61.00 61.74 2kks s PRO 87 Cb 0.00 -1.57 0.07 0.00 0.02 0.00 0.00 34.50 33.02 2kks s PRO 87 CO -0.06 -3.62 2.25 0.00 -0.33 0.00 0.00 177.00 175.24 2kks n ALA 88 N -4.84 5.97 -3.44 -1.55 0.00 -1.26 -4.82 120.51 110.56 2kks n ALA 88 Ca 0.04 -3.99 -0.16 0.00 0.00 0.00 0.00 53.44 49.33 2kks n ALA 88 Cb 0.54 -3.24 -0.07 0.00 0.00 0.00 0.00 19.45 16.68 2kks n ALA 88 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 2kks s ARG 89 N 1.61 0.87 -0.08 0.00 0.52 -1.26 -4.93 118.95 115.68 2kks s ARG 89 Ca 0.49 0.26 -0.32 0.00 -0.52 0.00 0.00 55.73 55.64 2kks s ARG 89 Cb 0.14 0.41 -0.10 0.00 0.52 0.00 0.00 34.95 35.92 2kks s ARG 89 CO -0.06 -0.24 1.98 -0.35 0.02 0.00 0.00 175.30 176.66 2kks n PRO 90 N 1.41 2.30 -1.76 3.54 -0.04 -1.26 -4.99 135.00 134.21 2kks n PRO 90 Ca -0.19 0.81 -0.29 0.00 -0.04 0.00 0.00 63.50 63.79 2kks n PRO 90 Cb 0.56 -2.83 0.16 0.00 -0.04 0.00 0.00 33.50 31.35 2kks n PRO 90 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 2kks s SER 91 N 4.98 3.33 0.20 3.54 0.01 -1.26 -4.77 113.70 119.73 2kks s SER 91 Ca 0.94 0.58 -0.11 0.00 1.31 0.00 0.00 55.95 58.67 2kks s SER 91 Cb -0.57 -0.86 0.15 0.00 0.21 0.00 0.00 66.02 64.94 2kks s SER 91 CO 0.46 -2.63 1.86 0.00 0.41 0.00 0.00 173.24 173.34 2kks h ALA 92 N -1.56 0.88 -0.24 1.44 0.00 -1.99 0.14 119.26 117.92 2kks h ALA 92 Ca -0.46 -0.04 -0.14 0.00 0.00 0.00 0.00 54.91 54.27 2kks h ALA 92 Cb 1.29 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.82 2kks h ALA 92 CO 0.50 0.25 -0.43 0.93 0.00 0.00 0.00 179.25 180.49 2kks h GLU 93 N 0.88 0.59 -0.23 0.00 5.08 -2.01 -3.02 114.58 115.88 2kks h GLU 93 Ca 0.26 -0.32 -0.11 0.00 -1.00 0.00 0.00 59.36 58.19 2kks h GLU 93 Cb -0.05 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.20 2kks h GLU 93 CO -0.08 0.91 -0.34 0.22 -1.00 0.00 0.00 179.01 178.73 2kks h ASP 94 N 0.48 0.49 -0.43 1.42 3.58 -1.75 -2.51 116.42 117.70 2kks h ASP 94 Ca 0.04 -0.19 0.06 0.00 0.42 0.00 0.00 57.03 57.36 2kks h ASP 94 Cb 0.95 -0.14 -0.02 0.00 1.72 0.00 0.00 39.33 41.84 2kks h ASP 94 CO 0.09 0.80 0.29 0.50 -2.88 0.00 0.00 179.24 178.03 2kks h LYS 95 N 0.41 0.30 0.00 0.28 3.64 -0.62 -0.82 116.57 119.76 2kks h LYS 95 Ca 0.05 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.41 2kks h LYS 95 Cb 0.79 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 32.54 2kks h LYS 95 CO 0.06 0.20 0.00 0.00 -2.27 0.00 0.00 179.45 177.44 2kks h ARG 96 N 0.31 0.00 -0.31 1.90 2.47 -1.44 -3.09 114.38 114.22 2kks h ARG 96 Ca 0.19 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.91 2kks h ARG 96 Cb 0.36 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.68 2kks h ARG 96 CO -0.04 0.00 0.00 1.28 0.56 0.00 0.00 179.97 181.77 2kks n LEU 97 N -2.72 1.47 -4.53 3.04 4.77 -0.31 -4.74 117.00 113.98 2kks n LEU 97 Ca 0.03 -0.74 -0.42 0.00 -0.03 0.00 0.00 56.01 54.86 2kks n LEU 97 Cb 0.39 -0.20 -0.03 0.00 -2.33 0.00 0.00 43.42 41.24 2kks n LEU 97 CO 0.29 0.34 1.23 0.00 -1.33 0.00 0.00 177.39 177.91 2kks s ALA 98 N -1.65 2.86 -0.54 -1.18 0.00 -1.17 -4.71 121.76 115.36 2kks s ALA 98 Ca 0.17 -2.01 0.13 0.00 0.00 0.00 0.00 51.96 50.25 2kks s ALA 98 Cb 0.09 -4.30 -0.14 0.00 0.00 0.00 0.00 23.12 18.77 2kks s ALA 98 CO 0.11 -3.33 0.51 1.19 0.00 0.00 0.00 175.76 174.25 2kks n PHE 99 N 8.57 0.00 -2.84 0.00 3.72 -1.26 -5.01 117.46 120.63 2kks n PHE 99 Ca 0.18 0.00 -0.38 0.00 -0.05 0.00 0.00 57.45 57.20 2kks n PHE 99 Cb 0.49 -0.03 -0.06 0.00 -0.94 0.00 0.00 39.48 38.94 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 -2.32 7.35 -0.13 4.37 1.11 -1.26 -5.01 116.67 120.78 2kks s ASP 100 Ca 0.04 1.77 -0.11 0.00 0.18 0.00 0.00 52.55 54.43 2kks s ASP 100 Cb 0.09 -2.55 -0.09 0.00 1.07 0.00 0.00 42.92 41.44 2kks s ASP 100 CO 0.52 0.01 0.19 1.55 1.18 0.00 0.00 175.17 178.62 2kks h PRO 101 N 3.48 0.00 0.00 8.23 0.14 -1.95 -3.43 132.00 138.47 2kks h PRO 101 Ca -0.47 0.00 0.00 0.00 0.14 0.00 0.00 66.00 65.67 2kks h PRO 101 Cb 1.19 0.00 0.00 0.00 0.14 0.00 0.00 31.00 32.33 2kks h PRO 101 CO 0.66 0.36 -0.35 0.45 0.14 0.00 0.00 178.00 179.26 2kks n SER 102 N -4.67 0.51 -4.90 1.44 2.88 -1.26 -4.97 113.62 102.65 2kks n SER 102 Ca -0.07 -2.13 -0.28 0.00 -1.33 0.00 0.00 58.87 55.05 2kks n SER 102 Cb 0.24 -0.22 -0.01 0.00 -0.75 0.00 0.00 64.21 63.47 2kks n SER 102 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 2kks s LEU 103 N -0.59 3.73 -0.15 2.46 1.43 -1.26 -5.03 118.68 119.26 2kks s LEU 103 Ca 0.06 0.95 -0.12 0.00 -1.03 0.00 0.00 54.13 54.00 2kks s LEU 103 Cb 0.06 -3.87 -0.05 0.00 0.03 0.00 0.00 46.19 42.35 2kks s LEU 103 CO 0.01 -0.49 0.24 -0.44 0.23 0.00 0.00 176.35 175.90 2kks s SER 104 N -3.77 6.41 -0.11 2.29 0.01 -0.23 -4.69 113.70 113.61 2kks s SER 104 Ca 0.48 0.47 -0.13 0.00 1.31 0.00 0.00 55.95 58.09 2kks s SER 104 Cb -0.10 -2.15 -0.05 0.00 0.21 0.00 0.00 66.02 63.93 2kks s SER 104 CO 0.40 0.18 0.29 -0.31 0.41 0.00 0.00 173.24 174.21 2kks s TYR 105 N 0.10 3.56 -0.22 2.43 1.51 -0.92 -2.31 117.35 121.50 2kks s TYR 105 Ca 0.15 0.68 -0.05 0.00 -1.01 0.00 0.00 57.07 56.84 2kks s TYR 105 Cb -0.13 -2.25 -0.02 0.00 -0.11 0.00 0.00 41.96 39.46 2kks s TYR 105 CO 0.03 0.44 -0.00 -0.51 -1.11 0.00 0.00 175.55 174.40 2kks s LEU 106 N -0.23 3.15 -0.20 -1.29 1.02 -0.39 -0.13 118.68 120.62 2kks s LEU 106 Ca 0.18 -0.28 -0.02 0.00 0.02 0.00 0.00 54.13 54.03 2kks s LEU 106 Cb -0.14 -1.81 -0.01 0.00 0.02 0.00 0.00 46.19 44.26 2kks s LEU 106 CO 0.06 0.01 -0.08 -0.63 0.02 0.00 0.00 176.35 175.73 2kks s ILE 107 N 1.31 3.14 -0.12 -0.59 1.01 0.57 -0.45 121.20 126.06 2kks s ILE 107 Ca 0.04 -0.58 -0.02 0.00 0.00 0.00 0.00 60.65 60.09 2kks s ILE 107 Cb -0.15 -2.40 -0.03 0.00 0.01 0.00 0.00 42.46 39.90 2kks s ILE 107 CO 0.00 0.46 -0.05 -0.63 0.00 0.00 0.00 174.94 174.72 2kks s ILE 108 N 1.23 3.78 -0.30 2.92 1.01 -0.91 -1.61 121.20 127.33 2kks s ILE 108 Ca 0.03 -0.41 -0.12 0.00 0.00 0.00 0.00 60.65 60.15 2kks s ILE 108 Cb -0.14 -2.62 -0.04 0.00 0.01 0.00 0.00 42.46 39.67 2kks s ILE 108 CO -0.03 0.53 0.21 -0.55 0.00 0.00 0.00 174.94 175.11 2kks s SER 109 N -0.03 6.04 -0.29 3.58 0.15 0.50 -0.27 113.70 123.38 2kks s SER 109 Ca 0.01 -0.11 0.06 0.00 0.70 0.00 0.00 55.95 56.60 2kks s SER 109 Cb -0.13 -2.13 0.57 0.00 -1.71 0.00 0.00 66.02 62.62 2kks s SER 109 CO 0.03 -0.11 1.64 -0.11 1.20 0.00 0.00 173.24 175.88 2kks n LEU 110 N 5.09 5.50 0.08 3.45 -0.00 0.19 -3.10 117.00 128.21 2kks n LEU 110 Ca -0.13 -2.88 0.04 0.00 -0.00 0.00 0.00 56.01 53.04 2kks n LEU 110 Cb 0.51 -0.72 0.46 0.00 -0.00 0.00 0.00 43.42 43.67 2kks n LEU 110 CO 0.34 0.79 1.09 0.00 -0.00 0.00 0.00 177.39 179.61 2kks h ALA 111 N 2.10 1.73 -3.99 1.96 0.00 -1.76 -3.42 119.26 115.88 2kks h ALA 111 Ca 0.32 -0.06 -0.39 0.00 0.00 0.00 0.00 54.91 54.78 2kks h ALA 111 Cb 2.18 -0.11 -0.29 0.00 0.00 0.00 0.00 17.79 19.57 2kks h ALA 111 CO 0.69 0.23 -0.78 -2.00 0.00 0.00 0.00 179.25 177.40 2kks s GLU 112 N -5.25 0.72 0.04 0.00 2.56 -1.26 -5.04 118.70 110.47 2kks s GLU 112 Ca -0.07 -0.30 0.23 0.00 0.00 0.00 0.00 54.97 54.83 2kks s GLU 112 Cb 0.17 -0.69 0.14 0.00 2.00 0.00 0.00 34.13 35.74 2kks s GLU 112 CO 0.72 0.17 1.12 -0.35 -0.56 0.00 0.00 175.26 176.36 2kks n PRO 113 N 2.92 0.19 0.08 4.30 -0.04 -1.26 -3.25 135.00 137.95 2kks n PRO 113 Ca -0.14 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.25 2kks n PRO 113 Cb 0.57 -1.57 -0.06 0.00 -0.04 0.00 0.00 33.50 32.40 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 0.08 -1.57 0.54 4.20 -1.98 -3.40 115.11 112.97 2kks h GLN 114 Ca 0.00 -0.11 -0.33 0.00 0.06 0.00 0.00 58.65 58.27 2kks h GLN 114 Cb 0.65 0.04 -0.25 0.00 0.30 0.00 0.00 27.48 28.22 2kks h GLN 114 CO 0.00 0.97 -0.69 0.15 -0.67 0.00 0.00 178.83 178.59 2kks s LYS 115 N -2.93 0.99 0.06 1.46 -0.14 -1.26 -5.13 119.74 112.79 2kks s LYS 115 Ca -0.01 -1.46 -0.31 0.00 -1.36 0.00 0.00 55.97 52.83 2kks s LYS 115 Cb 0.10 -0.61 -0.06 0.00 -1.68 0.00 0.00 37.83 35.58 2kks s LYS 115 CO 0.82 -1.35 1.29 -1.25 -0.76 0.00 0.00 175.35 174.11 2kks s PRO 116 N 0.58 4.37 -0.23 -1.68 0.04 -1.20 -4.68 135.00 132.19 2kks s PRO 116 Ca 0.31 1.89 -0.22 0.00 0.04 0.00 0.00 61.00 63.02 2kks s PRO 116 Cb 0.01 -3.37 -0.02 0.00 0.04 0.00 0.00 34.50 31.17 2kks s PRO 116 CO -0.11 -0.38 0.69 0.08 0.04 0.00 0.00 177.00 177.32 2kks s VAL 117 N 1.37 4.95 -0.21 -0.36 1.01 -1.18 -4.89 120.40 121.10 2kks s VAL 117 Ca 0.61 1.29 -0.01 0.00 0.00 0.00 0.00 61.98 63.87 2kks s VAL 117 Cb -0.32 -4.00 0.01 0.00 0.00 0.00 0.00 36.38 32.07 2kks s VAL 117 CO 0.29 0.03 -0.11 0.00 0.00 0.00 0.00 175.10 175.30 2kks s LYS 119 N 1.38 1.27 -0.08 0.00 1.02 -0.63 -4.77 119.74 117.93 2kks s LYS 119 Ca 0.05 -1.64 0.01 0.00 0.02 0.00 0.00 55.97 54.41 2kks s LYS 119 Cb -0.14 -0.42 -0.03 0.00 -0.52 0.00 0.00 37.83 36.73 2kks s LYS 119 CO -0.08 -0.15 -0.11 0.45 -0.92 0.00 0.00 175.35 174.55 2kks s SER 120 N -3.26 4.30 -0.04 2.83 0.15 -1.05 -0.31 113.70 116.32 2kks s SER 120 Ca 0.29 -0.15 0.01 0.00 0.70 0.00 0.00 55.95 56.80 2kks s SER 120 Cb 0.06 -1.17 0.02 0.00 -1.71 0.00 0.00 66.02 63.22 2kks s SER 120 CO 0.08 0.31 -0.04 -0.36 1.20 0.00 0.00 173.24 174.43 2kks s PHE 121 N -0.48 0.65 -0.54 3.44 0.08 0.82 -0.12 117.98 121.82 2kks s PHE 121 Ca 0.07 -0.16 -0.24 0.00 0.12 0.00 0.00 56.93 56.72 2kks s PHE 121 Cb -0.12 -0.58 0.04 0.00 -0.57 0.00 0.00 43.02 41.80 2kks s PHE 121 CO 0.02 -0.15 0.91 -0.51 -0.10 0.00 0.00 175.22 175.39 2kks s LEU 122 N 0.78 4.18 -0.44 -0.37 1.43 0.15 -2.16 118.68 122.25 2kks s LEU 122 Ca -0.10 -0.39 -0.17 0.00 -1.03 0.00 0.00 54.13 52.44 2kks s LEU 122 Cb -0.13 -2.80 0.04 0.00 0.03 0.00 0.00 46.19 43.32 2kks s LEU 122 CO -0.00 -1.19 0.46 -0.63 0.23 0.00 0.00 176.35 175.22 2kks s ILE 123 N 3.82 5.07 0.12 -0.59 1.01 -1.26 -0.81 121.20 128.56 2kks s ILE 123 Ca 0.29 -0.48 0.01 0.00 0.00 0.00 0.00 60.65 60.48 2kks s ILE 123 Cb -0.13 -4.10 0.01 0.00 0.01 0.00 0.00 42.46 38.26 2kks s ILE 123 CO 0.19 -0.51 0.11 0.29 0.00 0.00 0.00 174.94 175.02 2kks n LYS 124 N 5.64 1.20 -0.08 2.79 4.76 -0.13 -4.87 118.16 127.47 2kks n LYS 124 Ca -0.08 -0.72 -0.15 0.00 -2.87 0.00 0.00 58.31 54.49 2kks n LYS 124 Cb 0.46 0.04 -0.11 0.00 -1.84 0.00 0.00 35.03 33.59 2kks n LYS 124 CO 0.00 0.00 0.00 -0.22 -1.37 0.00 0.00 177.40 175.81 2kks h LYS 125 N 0.00 0.00 -0.01 1.97 3.11 -1.95 -3.37 116.57 116.32 2kks h LYS 125 Ca -0.07 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.77 2kks h LYS 125 Cb 0.27 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.50 2kks h LYS 125 CO 0.11 0.86 0.00 -0.25 -2.81 0.00 0.00 179.45 177.35 2kks n ASP 126 N -4.56 0.24 0.00 4.20 9.92 -1.26 -4.93 116.55 120.15 2kks n ASP 126 Ca -0.17 -1.20 0.00 0.00 -0.53 0.00 0.00 54.79 52.89 2kks n ASP 126 Cb 0.50 -0.01 0.00 0.00 -0.64 0.00 0.00 41.12 40.97 2kks n ASP 126 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 2kks n GLY 127 N 0.97 0.86 3.18 0.44 0.00 -1.26 -5.15 105.19 104.22 2kks n GLY 127 Ca 0.20 -1.07 -0.23 0.00 0.00 0.00 0.00 46.02 44.92 2kks n GLY 127 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kks s VAL 128 N -2.00 1.35 0.00 1.61 0.11 -1.26 -0.96 120.40 119.25 2kks s VAL 128 Ca 0.00 -0.98 0.08 0.00 -2.93 0.00 0.00 61.98 58.15 2kks s VAL 128 Cb 0.00 -1.17 -0.02 0.00 -1.53 0.00 0.00 36.38 33.65 2kks s VAL 128 CO 0.00 0.17 -0.24 -0.62 -3.33 0.00 0.00 175.10 171.08 2kks s ASP 129 N -0.94 2.83 -0.16 3.54 2.15 0.01 -4.95 116.67 119.15 2kks s ASP 129 Ca 0.05 -0.47 -0.13 0.00 0.43 0.00 0.00 52.55 52.43 2kks s ASP 129 Cb -0.08 -0.29 -0.05 0.00 -0.30 0.00 0.00 42.92 42.20 2kks s ASP 129 CO 0.01 0.27 0.26 -1.61 -0.17 0.00 0.00 175.17 173.93 2kks s GLU 130 N -0.77 4.20 0.06 4.34 2.02 -1.26 0.29 118.70 127.58 2kks s GLU 130 Ca 0.09 0.05 0.08 0.00 0.02 0.00 0.00 54.97 55.21 2kks s GLU 130 Cb -0.09 -3.41 -0.03 0.00 0.10 0.00 0.00 34.13 30.70 2kks s GLU 130 CO 0.00 0.29 -0.23 -2.00 0.02 0.00 0.00 175.26 173.34 2kks s GLU 131 N 0.34 1.44 0.04 1.61 2.56 0.83 -4.96 118.70 120.55 2kks s GLU 131 Ca 0.15 -1.07 -0.04 0.00 0.00 0.00 0.00 54.97 54.01 2kks s GLU 131 Cb -0.13 -1.64 -0.05 0.00 2.00 0.00 0.00 34.13 34.32 2kks s GLU 131 CO 0.03 0.41 0.27 -2.00 -0.56 0.00 0.00 175.26 173.41 2kks s GLU 132 N -1.43 3.54 -0.16 4.30 2.12 -1.26 -2.54 118.70 123.27 2kks s GLU 132 Ca 0.09 -0.18 -0.08 0.00 0.36 0.00 0.00 54.97 55.16 2kks s GLU 132 Cb -0.09 -3.03 -0.05 0.00 0.26 0.00 0.00 34.13 31.22 2kks s GLU 132 CO 0.03 0.61 0.13 0.42 -0.54 0.00 0.00 175.26 175.91 2kks s ILE 133 N -1.41 5.42 -0.18 -3.70 1.01 -1.26 -1.91 121.20 119.16 2kks s ILE 133 Ca 0.31 0.18 -0.04 0.00 0.00 0.00 0.00 60.65 61.11 2kks s ILE 133 Cb -0.13 -3.42 -0.02 0.00 0.01 0.00 0.00 42.46 38.90 2kks s ILE 133 CO 0.20 0.52 -0.04 -0.63 0.00 0.00 0.00 174.94 175.00 2kks s ILE 134 N -0.27 3.70 -0.27 2.92 -1.09 0.66 -4.97 121.20 121.89 2kks s ILE 134 Ca 0.11 -0.41 -0.12 0.00 -2.23 0.00 0.00 60.65 58.00 2kks s ILE 134 Cb -0.11 -2.65 -0.05 0.00 -1.58 0.00 0.00 42.46 38.07 2kks s ILE 134 CO 0.01 0.46 0.26 -0.76 -1.23 0.00 0.00 174.94 173.67 2kks s LEU 135 N 0.80 4.04 0.52 2.97 1.43 -1.26 -1.34 118.68 125.84 2kks s LEU 135 Ca -0.01 0.12 0.05 0.00 -1.03 0.00 0.00 54.13 53.26 2kks s LEU 135 Cb -0.15 -2.24 0.02 0.00 0.03 0.00 0.00 46.19 43.86 2kks s LEU 135 CO 0.02 -0.09 0.33 -0.54 0.23 0.00 0.00 176.35 176.30 2kks s LYS 136 N 1.79 2.26 -0.10 1.70 1.02 -0.25 -4.88 119.74 121.28 2kks s LYS 136 Ca 0.10 -2.04 0.17 0.00 0.02 0.00 0.00 55.97 54.21 2kks s LYS 136 Cb -0.16 -2.02 -0.24 0.00 -0.52 0.00 0.00 37.83 34.89 2kks s LYS 136 CO 0.10 -0.52 0.22 -1.91 -0.92 0.00 0.00 175.35 172.32 2kks n GLU 137 N -1.64 0.91 -3.58 1.68 4.07 -1.26 -0.22 120.64 120.61 2kks n GLU 137 Ca -0.04 -0.08 -0.33 0.00 -0.06 0.00 0.00 57.16 56.65 2kks n GLU 137 Cb 0.65 -1.43 -0.05 0.00 -0.06 0.00 0.00 31.44 30.54 2kks n GLU 137 CO 0.00 0.00 0.00 -1.83 -0.06 0.00 0.00 177.13 175.24 2kks s GLU 138 N -2.82 3.72 0.00 5.31 -1.05 -1.26 -4.80 118.70 117.80 2kks s GLU 138 Ca -0.08 0.10 0.00 0.00 -0.15 0.00 0.00 54.97 54.85 2kks s GLU 138 Cb 0.08 -2.88 0.00 0.00 -0.44 0.00 0.00 34.13 30.89 2kks s GLU 138 CO 0.72 0.48 0.00 1.28 0.95 0.00 0.00 175.26 178.69 2kks n LEU 139 N 0.41 0.00 -4.22 1.83 4.77 -1.26 -4.64 117.00 113.89 2kks n LEU 139 Ca -0.04 0.00 -0.41 0.00 -0.03 0.00 0.00 56.01 55.53 2kks n LEU 139 Cb 0.52 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.60 2kks n LEU 139 CO 0.45 -0.05 2.17 1.21 -1.33 0.00 0.00 177.39 179.84 2kks n GLU 140 N 0.00 2.75 -3.62 3.23 0.00 -1.25 -4.84 120.64 116.91 2kks n GLU 140 Ca 0.00 -2.84 -0.18 0.00 0.00 0.00 0.00 57.16 54.14 2kks n GLU 140 Cb 0.00 -3.41 -0.15 0.00 0.00 0.00 0.00 31.44 27.88 2kks n GLU 140 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.13 175.55 2kks s HIS 141 N 4.76 -0.17 -0.55 4.31 2.46 -1.26 -5.02 115.29 119.82 2kks s HIS 141 Ca 0.54 0.43 -0.28 0.00 0.47 0.00 0.00 55.06 56.22 2kks s HIS 141 Cb 0.08 -0.33 0.02 0.00 -0.13 0.00 0.00 32.58 32.22 2kks s HIS 141 CO 0.04 -0.38 1.37 -1.01 -2.47 0.00 0.00 174.74 172.28 2kks s HIS 142 N 2.29 2.37 0.26 3.88 3.76 -1.26 -4.73 115.29 121.85 2kks s HIS 142 Ca 0.04 0.48 0.00 0.00 -0.15 0.00 0.00 55.06 55.43 2kks s HIS 142 Cb -0.13 -4.41 0.00 0.00 1.11 0.00 0.00 32.58 29.15 2kks s HIS 142 CO -0.08 -1.89 0.00 1.58 -0.85 0.00 0.00 174.74 173.51 2kks n HIS 143 N 9.25 -1.82 -2.41 1.40 -0.00 -1.26 -5.03 115.22 115.36 2kks n HIS 143 Ca 0.12 0.98 -0.04 0.00 0.46 0.00 0.00 57.72 59.24 2kks n HIS 143 Cb 0.49 -1.65 0.01 0.00 -0.12 0.00 0.00 29.99 28.71 2kks n HIS 143 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2kks n HIS 144 N -3.25 -2.23 -3.18 1.57 -0.00 -1.26 -4.96 115.22 101.92 2kks n HIS 144 Ca -0.03 0.89 -0.40 0.00 -0.00 0.00 0.00 57.72 58.18 2kks n HIS 144 Cb 0.32 -3.20 -0.01 0.00 -0.00 0.00 0.00 29.99 27.10 2kks n HIS 144 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 2kks n HIS 145 N -0.58 3.11 0.00 1.57 1.44 -1.26 -4.95 115.22 114.55 2kks n HIS 145 Ca 0.06 -3.17 0.00 0.00 -2.01 0.00 0.00 57.72 52.61 2kks n HIS 145 Cb 0.34 -1.21 0.00 0.00 0.12 0.00 0.00 29.99 29.24 2kks n HIS 145 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11