#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsa h PRO 2 N 0.00 0.21 -5.69 1.61 0.13 -2.04 -3.43 132.00 122.79 1xsa h PRO 2 Ca 0.00 -0.15 -0.59 0.00 -0.87 0.00 0.00 66.00 64.39 1xsa h PRO 2 Cb 0.00 0.02 -0.09 0.00 0.13 0.00 0.00 31.00 31.06 1xsa h PRO 2 CO 0.00 0.76 0.07 -0.51 -0.23 0.00 0.00 178.00 178.09 1xsa s LEU 3 N -7.85 4.18 0.00 1.56 1.02 -1.26 -4.91 118.68 111.42 1xsa s LEU 3 Ca -0.04 0.85 0.00 0.00 0.02 0.00 0.00 54.13 54.96 1xsa s LEU 3 Cb 0.12 -2.87 0.00 0.00 0.02 0.00 0.00 46.19 43.46 1xsa s LEU 3 CO 0.80 -0.22 0.00 0.61 0.02 0.00 0.00 176.35 177.56 1xsa n GLY 4 N 3.68 1.29 0.00 -3.19 0.00 -1.26 -4.55 105.19 101.16 1xsa n GLY 4 Ca -0.02 0.40 0.00 0.00 0.00 0.00 0.00 46.02 46.40 1xsa n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1xsa n SER 5 N 2.69 0.00 -4.90 1.61 2.88 -1.26 -5.02 113.62 109.62 1xsa n SER 5 Ca 0.00 0.00 -0.28 0.00 -1.33 0.00 0.00 58.87 57.26 1xsa n SER 5 Cb 0.00 0.00 0.04 0.00 -0.75 0.00 0.00 64.21 63.50 1xsa n SER 5 CO 0.00 0.00 0.00 -0.04 -1.23 0.00 0.00 175.04 173.77 1xsa s MET 6 N 0.93 2.84 0.05 -1.46 1.00 -1.26 -4.81 119.30 116.59 1xsa s MET 6 Ca 0.00 0.16 -0.17 0.00 0.00 0.00 0.00 55.69 55.67 1xsa s MET 6 Cb 0.00 -2.17 -0.06 0.00 0.00 0.00 0.00 34.83 32.60 1xsa s MET 6 CO 0.00 -0.87 0.51 0.00 0.00 0.00 0.00 175.02 174.66 1xsa s ALA 7 N -3.15 3.63 0.00 3.03 0.00 -1.26 -4.98 121.76 119.03 1xsa s ALA 7 Ca 0.56 -0.07 0.00 0.00 0.00 0.00 0.00 51.96 52.45 1xsa s ALA 7 Cb -0.11 -2.54 0.00 0.00 0.00 0.00 0.00 23.12 20.48 1xsa s ALA 7 CO 0.48 0.43 0.00 1.28 0.00 0.00 0.00 175.76 177.95 1xsa n LEU 8 N 1.74 0.00 -4.22 0.00 4.77 -1.26 -5.02 117.00 113.02 1xsa n LEU 8 Ca -0.12 0.00 -0.32 0.00 -0.03 0.00 0.00 56.01 55.55 1xsa n LEU 8 Cb 0.51 -0.01 -0.17 0.00 -2.33 0.00 0.00 43.42 41.42 1xsa n LEU 8 CO 0.40 -0.44 -0.56 0.00 -1.33 0.00 0.00 177.39 175.46 1xsa s ARG 9 N -0.88 2.90 0.39 3.23 1.70 -1.26 -2.93 118.95 122.09 1xsa s ARG 9 Ca 0.00 -0.86 0.08 0.00 -0.47 0.00 0.00 55.73 54.48 1xsa s ARG 9 Cb 0.00 -2.23 -0.05 0.00 -0.57 0.00 0.00 34.95 32.10 1xsa s ARG 9 CO 0.00 0.20 0.15 0.00 -1.08 0.00 0.00 175.30 174.57 1xsa s ALA 10 N 0.28 3.52 0.01 7.88 0.00 0.51 -2.18 121.76 131.76 1xsa s ALA 10 Ca -0.16 -2.03 -0.01 0.00 0.00 0.00 0.00 51.96 49.76 1xsa s ALA 10 Cb -0.17 -0.46 -0.01 0.00 0.00 0.00 0.00 23.12 22.47 1xsa s ALA 10 CO 0.08 -0.09 0.01 0.00 0.00 0.00 0.00 175.76 175.76 1xsa s GLY 12 N -0.92 1.47 -0.12 0.00 0.00 0.81 -2.57 107.32 106.00 1xsa s GLY 12 Ca -0.10 -1.62 0.02 0.00 0.00 0.00 0.00 44.72 43.02 1xsa s GLY 12 CO -0.00 -1.24 -0.20 1.08 0.00 0.00 0.00 173.10 172.74 1xsa s LEU 13 N -3.19 2.33 -0.98 0.66 1.43 -0.94 -1.79 118.68 116.21 1xsa s LEU 13 Ca 0.36 -0.48 -0.24 0.00 -1.03 0.00 0.00 54.13 52.74 1xsa s LEU 13 Cb 0.04 -1.49 -0.01 0.00 0.03 0.00 0.00 46.19 44.76 1xsa s LEU 13 CO 0.16 0.15 1.74 -0.63 0.23 0.00 0.00 176.35 178.00 1xsa s ILE 14 N 0.40 3.67 0.06 -0.59 -1.09 0.81 -4.49 121.20 119.97 1xsa s ILE 14 Ca -0.15 -0.62 -0.30 0.00 -2.23 0.00 0.00 60.65 57.36 1xsa s ILE 14 Cb -0.17 -4.50 -0.05 0.00 -1.58 0.00 0.00 42.46 36.16 1xsa s ILE 14 CO 0.07 -1.39 0.95 -0.63 -1.23 0.00 0.00 174.94 172.71 1xsa s ILE 15 N 7.88 4.66 0.04 2.92 1.01 -1.26 -1.86 121.20 134.58 1xsa s ILE 15 Ca 0.60 2.03 -0.19 0.00 0.00 0.00 0.00 60.65 63.09 1xsa s ILE 15 Cb -0.03 -4.31 0.04 0.00 0.01 0.00 0.00 42.46 38.17 1xsa s ILE 15 CO -0.03 0.26 0.44 0.72 0.00 0.00 0.00 174.94 176.32 1xsa s PHE 16 N 0.39 -0.31 -0.06 3.97 -0.12 -0.96 -2.22 117.98 118.68 1xsa s PHE 16 Ca 0.48 0.31 0.03 0.00 -0.05 0.00 0.00 56.93 57.70 1xsa s PHE 16 Cb -0.22 0.24 0.01 0.00 -0.63 0.00 0.00 43.02 42.42 1xsa s PHE 16 CO 0.29 -0.58 -0.13 -0.98 -0.05 0.00 0.00 175.22 173.77 1xsa s ARG 17 N -2.35 1.71 -0.19 1.99 1.70 -0.88 -2.91 118.95 118.02 1xsa s ARG 17 Ca -0.06 -0.46 -0.09 0.00 -0.47 0.00 0.00 55.73 54.65 1xsa s ARG 17 Cb -0.01 -1.42 -0.05 0.00 -0.57 0.00 0.00 34.95 32.90 1xsa s ARG 17 CO -0.01 0.08 0.13 -0.98 -1.08 0.00 0.00 175.30 173.43 1xsa s ARG 18 N 0.50 4.08 0.67 3.89 1.70 -1.25 -1.98 118.95 126.56 1xsa s ARG 18 Ca -0.12 -0.22 0.02 0.00 -0.47 0.00 0.00 55.73 54.94 1xsa s ARG 18 Cb -0.15 -3.37 0.13 0.00 -0.57 0.00 0.00 34.95 30.99 1xsa s ARG 18 CO 0.03 0.36 0.92 0.00 -1.08 0.00 0.00 175.30 175.54 1xsa h LEU 20 N 0.00 -0.13 -7.23 0.00 3.38 -1.98 -3.46 115.31 105.89 1xsa h LEU 20 Ca -0.31 0.09 0.14 0.00 0.09 0.00 0.00 57.88 57.89 1xsa h LEU 20 Cb 1.19 0.15 -0.13 0.00 0.09 0.00 0.00 40.66 41.96 1xsa h LEU 20 CO 0.35 -0.03 0.51 -0.51 0.09 0.00 0.00 178.44 178.86 1xsa s ILE 21 N -6.18 0.00 0.30 1.22 2.07 -1.26 -5.02 121.20 112.34 1xsa s ILE 21 Ca -0.13 -0.23 -0.29 0.00 -1.41 0.00 0.00 60.65 58.59 1xsa s ILE 21 Cb 0.14 -1.37 -0.11 0.00 0.13 0.00 0.00 42.46 41.26 1xsa s ILE 21 CO 0.71 0.00 1.44 -2.84 -1.91 0.00 0.00 174.94 172.34 1xsa s PRO 22 N -3.13 4.23 0.00 3.50 0.02 -1.26 -4.18 135.00 134.18 1xsa s PRO 22 Ca 0.08 2.38 0.00 0.00 0.02 0.00 0.00 61.00 63.48 1xsa s PRO 22 Cb -0.01 -3.06 0.00 0.00 0.02 0.00 0.00 34.50 31.46 1xsa s PRO 22 CO -0.05 -0.42 0.00 1.63 -0.33 0.00 0.00 177.00 177.83 1xsa n LYS 23 N 1.52 0.00 -0.02 5.54 5.02 -1.26 -4.89 118.16 124.08 1xsa n LYS 23 Ca 0.04 0.00 -0.06 0.00 -2.02 0.00 0.00 58.31 56.27 1xsa n LYS 23 Cb 0.40 0.00 -0.13 0.00 -0.02 0.00 0.00 35.03 35.28 1xsa n LYS 23 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 1xsa n VAL 24 N 0.00 1.44 0.00 -0.18 0.24 -1.26 -4.82 118.33 113.75 1xsa n VAL 24 Ca 0.00 -0.77 0.00 0.00 -2.04 0.00 0.00 64.34 61.53 1xsa n VAL 24 Cb 0.00 -0.87 0.00 0.00 -1.47 0.00 0.00 33.84 31.50 1xsa n VAL 24 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 1xsa n ASP 25 N -2.95 0.00 -0.01 -1.34 8.00 -1.26 -4.96 116.55 114.03 1xsa n ASP 25 Ca -0.16 0.00 0.14 0.00 0.71 0.00 0.00 54.79 55.48 1xsa n ASP 25 Cb 1.00 0.00 0.69 0.00 -0.02 0.00 0.00 41.12 42.79 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 1xsa n ASN 26 N 0.00 0.04 -1.61 -2.24 5.03 -1.26 -4.97 115.26 110.25 1xsa n ASN 26 Ca 0.00 0.06 0.00 0.00 0.87 0.00 0.00 54.58 55.51 1xsa n ASN 26 Cb 0.00 -0.34 0.00 0.00 -1.02 0.00 0.00 39.78 38.42 1xsa n ASN 26 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 1xsa n ASN 27 N -1.35 -5.78 0.29 6.41 3.02 -1.26 -4.52 115.26 112.07 1xsa n ASN 27 Ca 0.11 1.03 0.15 0.00 -0.03 0.00 0.00 54.58 55.85 1xsa n ASN 27 Cb 0.28 -3.82 0.89 0.00 -0.61 0.00 0.00 39.78 36.52 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1xsa h ALA 28 N 2.09 1.37 -3.25 5.41 0.00 -1.88 -3.41 119.26 119.59 1xsa h ALA 28 Ca 0.00 -0.03 -0.65 0.00 0.00 0.00 0.00 54.91 54.23 1xsa h ALA 28 Cb 0.00 -0.01 -0.16 0.00 0.00 0.00 0.00 17.79 17.62 1xsa h ALA 28 CO 0.00 0.05 -0.60 0.42 0.00 0.00 0.00 179.25 179.12 1xsa s ILE 29 N -4.41 4.48 0.09 0.00 -1.09 -1.26 0.35 121.20 119.37 1xsa s ILE 29 Ca -0.04 -0.16 0.02 0.00 -2.23 0.00 0.00 60.65 58.24 1xsa s ILE 29 Cb 0.14 -2.95 -0.04 0.00 -1.58 0.00 0.00 42.46 38.03 1xsa s ILE 29 CO 0.54 0.53 -0.07 -1.61 -1.23 0.00 0.00 174.94 173.10 1xsa s GLU 30 N -0.18 0.82 0.00 2.79 2.02 -0.84 -4.58 118.70 118.72 1xsa s GLU 30 Ca 0.06 -1.26 0.03 0.00 0.02 0.00 0.00 54.97 53.82 1xsa s GLU 30 Cb -0.12 -0.27 -0.03 0.00 0.10 0.00 0.00 34.13 33.81 1xsa s GLU 30 CO 0.02 0.00 -0.06 -0.06 0.02 0.00 0.00 175.26 175.18 1xsa s PHE 31 N -3.26 2.90 -0.34 1.61 0.08 1.15 -2.07 117.98 118.05 1xsa s PHE 31 Ca 0.09 -0.03 -0.09 0.00 0.12 0.00 0.00 56.93 57.03 1xsa s PHE 31 Cb 0.03 -1.62 0.02 0.00 -0.57 0.00 0.00 43.02 40.89 1xsa s PHE 31 CO -0.03 0.38 0.14 -1.17 -0.10 0.00 0.00 175.22 174.44 1xsa s LEU 32 N -1.40 4.34 0.37 -0.37 2.96 -0.94 -0.52 118.68 123.12 1xsa s LEU 32 Ca 0.17 -0.92 0.08 0.00 -0.22 0.00 0.00 54.13 53.24 1xsa s LEU 32 Cb -0.11 -1.94 -0.05 0.00 0.50 0.00 0.00 46.19 44.59 1xsa s LEU 32 CO 0.07 -0.30 0.14 -0.76 -1.32 0.00 0.00 176.35 174.18 1xsa s LEU 33 N 1.50 3.16 -0.03 -0.68 1.43 -1.10 -4.69 118.68 118.27 1xsa s LEU 33 Ca 0.01 -0.92 0.04 0.00 -1.03 0.00 0.00 54.13 52.24 1xsa s LEU 33 Cb -0.19 -1.57 -0.01 0.00 0.03 0.00 0.00 46.19 44.46 1xsa s LEU 33 CO 0.05 -0.38 -0.16 -0.76 0.23 0.00 0.00 176.35 175.32 1xsa s LEU 34 N -3.85 1.95 -0.46 1.79 1.43 0.87 -2.67 118.68 117.75 1xsa s LEU 34 Ca 0.39 -0.32 -0.10 0.00 -1.03 0.00 0.00 54.13 53.06 1xsa s LEU 34 Cb 0.00 -0.90 0.10 0.00 0.03 0.00 0.00 46.19 45.43 1xsa s LEU 34 CO 0.22 0.17 0.33 -1.58 0.23 0.00 0.00 176.35 175.71 1xsa s GLN 35 N -0.11 2.60 0.34 1.70 0.74 0.66 -0.28 119.66 125.32 1xsa s GLN 35 Ca 0.00 -1.61 -0.29 0.00 0.05 0.00 0.00 55.36 53.51 1xsa s GLN 35 Cb -0.09 -3.91 -0.12 0.00 1.10 0.00 0.00 33.01 29.99 1xsa s GLN 35 CO 0.01 -1.10 1.47 0.00 -0.55 0.00 0.00 175.29 175.12 1xsa n ALA 36 N 4.96 2.09 0.47 1.58 0.00 -1.03 -3.03 120.51 125.54 1xsa n ALA 36 Ca -0.10 0.36 0.12 0.00 0.00 0.00 0.00 53.44 53.82 1xsa n ALA 36 Cb 0.42 -2.38 0.11 0.00 0.00 0.00 0.00 19.45 17.59 1xsa n ALA 36 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 1xsa h SER 37 N 3.46 0.00 -3.73 0.00 0.87 -1.91 -3.26 113.55 108.98 1xsa h SER 37 Ca -0.48 -0.20 -0.67 0.00 -1.23 0.00 0.00 61.79 59.20 1xsa h SER 37 Cb 1.25 0.00 -0.19 0.00 -0.44 0.00 0.00 62.40 63.02 1xsa h SER 37 CO 0.69 0.10 -0.50 -0.62 -0.53 0.00 0.00 176.83 175.97 1xsa s ASP 38 N -4.40 5.96 0.00 6.23 2.15 -1.26 -4.71 116.67 120.64 1xsa s ASP 38 Ca 0.04 -0.38 0.00 0.00 0.43 0.00 0.00 52.55 52.64 1xsa s ASP 38 Cb 0.13 -2.11 0.00 0.00 -0.30 0.00 0.00 42.92 40.64 1xsa s ASP 38 CO 0.75 -0.20 0.00 0.61 -0.17 0.00 0.00 175.17 176.16 1xsa n GLY 39 N 5.08 1.13 0.00 2.66 0.00 -1.26 -4.73 105.19 108.07 1xsa n GLY 39 Ca -0.13 -0.60 0.00 0.00 0.00 0.00 0.00 46.02 45.29 1xsa n GLY 39 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1xsa n ILE 40 N 0.00 0.09 -2.20 -0.61 -6.64 -1.26 -5.03 119.36 103.70 1xsa n ILE 40 Ca 0.00 -0.17 -0.05 0.00 -1.77 0.00 0.00 62.75 60.76 1xsa n ILE 40 Cb 0.00 1.44 0.02 0.00 -1.44 0.00 0.00 39.64 39.67 1xsa n ILE 40 CO 0.00 0.00 0.00 1.41 -1.77 0.00 0.00 176.55 176.19 1xsa n HIS 41 N -0.04 -0.77 -3.97 4.28 8.25 -1.23 -5.05 115.22 116.69 1xsa n HIS 41 Ca 0.00 0.29 -0.22 0.00 -0.26 0.00 0.00 57.72 57.52 1xsa n HIS 41 Cb 0.28 -3.02 -0.02 0.00 1.12 0.00 0.00 29.99 28.35 1xsa n HIS 41 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 1xsa s HIS 42 N -3.12 3.45 -0.01 4.41 -3.43 -1.26 -4.86 115.29 110.48 1xsa s HIS 42 Ca 0.10 0.02 -0.07 0.00 -0.80 0.00 0.00 55.06 54.30 1xsa s HIS 42 Cb -0.01 -1.59 -0.05 0.00 -1.43 0.00 0.00 32.58 29.50 1xsa s HIS 42 CO 0.24 0.46 0.26 -1.58 -2.00 0.00 0.00 174.74 172.13 1xsa s TRP 43 N -1.91 3.59 -0.13 0.38 0.52 -1.26 -2.48 118.94 117.65 1xsa s TRP 43 Ca 0.34 0.61 -0.30 0.00 0.02 0.00 0.00 56.10 56.77 1xsa s TRP 43 Cb -0.10 -2.01 0.12 0.00 -1.15 0.00 0.00 33.47 30.33 1xsa s TRP 43 CO 0.29 0.63 0.94 -0.08 0.02 0.00 0.00 176.95 178.75 1xsa s THR 44 N -1.24 0.00 0.75 2.01 -1.32 0.62 -4.67 115.64 111.79 1xsa s THR 44 Ca 0.25 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.62 1xsa s THR 44 Cb -0.13 -1.00 0.04 0.00 -1.51 0.00 0.00 72.50 69.89 1xsa s THR 44 CO 0.14 0.00 1.08 -2.16 -2.21 0.00 0.00 174.62 171.47 1xsa s PRO 45 N -1.26 2.52 -0.22 7.08 0.04 -1.26 -0.09 135.00 141.81 1xsa s PRO 45 Ca -0.03 0.78 -0.29 0.00 0.04 0.00 0.00 61.00 61.50 1xsa s PRO 45 Cb -0.00 -1.96 -0.06 0.00 0.04 0.00 0.00 34.50 32.52 1xsa s PRO 45 CO 0.02 -1.35 2.22 -2.30 0.04 0.00 0.00 177.00 175.63 1xsa n PRO 46 N -3.27 1.93 -3.64 0.56 -0.02 -1.26 -4.86 135.00 124.44 1xsa n PRO 46 Ca 0.07 0.53 -0.09 0.00 -2.02 0.00 0.00 63.50 62.00 1xsa n PRO 46 Cb 0.55 -3.18 -0.07 0.00 -0.02 0.00 0.00 33.50 30.78 1xsa n PRO 46 CO 0.00 0.00 0.00 -1.59 1.98 0.00 0.00 175.50 175.89 1xsa s LYS 47 N 6.30 0.66 0.22 -0.52 -2.85 -1.26 -2.21 119.74 120.07 1xsa s LYS 47 Ca 1.01 0.94 0.03 0.00 -1.00 0.00 0.00 55.97 56.95 1xsa s LYS 47 Cb -0.37 0.24 -0.05 0.00 -2.06 0.00 0.00 37.83 35.59 1xsa s LYS 47 CO 0.36 -0.11 -0.00 0.20 0.10 0.00 0.00 175.35 175.91 1xsa s GLY 48 N 0.91 1.49 0.86 0.59 0.00 -1.06 -4.93 107.32 105.18 1xsa s GLY 48 Ca -0.04 -1.73 -0.11 0.00 0.00 0.00 0.00 44.72 42.84 1xsa s GLY 48 CO -0.10 -1.64 1.11 -1.58 0.00 0.00 0.00 173.10 170.89 1xsa s HIS 49 N -3.47 2.16 -0.10 1.90 2.46 -1.26 -2.25 115.29 114.73 1xsa s HIS 49 Ca 0.28 1.57 -0.19 0.00 0.47 0.00 0.00 55.06 57.19 1xsa s HIS 49 Cb 0.06 -3.16 -0.04 0.00 -0.13 0.00 0.00 32.58 29.30 1xsa s HIS 49 CO 0.08 -2.33 0.51 0.54 -2.47 0.00 0.00 174.74 171.07 1xsa s VAL 50 N -2.80 5.15 0.21 0.89 0.11 -0.93 -4.80 120.40 118.24 1xsa s VAL 50 Ca 0.64 1.02 -0.04 0.00 -2.93 0.00 0.00 61.98 60.67 1xsa s VAL 50 Cb -0.20 -3.85 -0.05 0.00 -1.53 0.00 0.00 36.38 30.76 1xsa s VAL 50 CO 0.57 0.33 0.44 -0.70 -3.33 0.00 0.00 175.10 172.42 1xsa s GLU 51 N 0.55 3.60 0.00 1.54 2.12 -1.26 -4.84 118.70 120.41 1xsa s GLU 51 Ca 0.27 -0.13 0.00 0.00 0.36 0.00 0.00 54.97 55.48 1xsa s GLU 51 Cb -0.16 -2.77 0.00 0.00 0.26 0.00 0.00 34.13 31.46 1xsa s GLU 51 CO 0.12 0.36 0.13 -0.35 -0.54 0.00 0.00 175.26 174.97 1xsa n PRO 52 N -0.49 0.00 0.00 4.30 -0.04 -1.26 -1.34 135.00 136.16 1xsa n PRO 52 Ca -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.43 1xsa n PRO 52 Cb 0.53 -1.17 0.00 0.00 -0.04 0.00 0.00 33.50 32.83 1xsa n PRO 52 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1xsa n GLY 53 N -0.55 0.00 3.92 0.55 0.00 -1.26 -5.06 105.19 102.79 1xsa n GLY 53 Ca 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.76 1xsa n GLY 53 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1xsa s GLU 54 N -1.89 3.39 0.73 1.61 -1.05 -0.45 -5.10 118.70 115.94 1xsa s GLU 54 Ca 0.00 -0.08 -0.02 0.00 -0.15 0.00 0.00 54.97 54.72 1xsa s GLU 54 Cb 0.00 -2.48 0.13 0.00 -0.44 0.00 0.00 34.13 31.34 1xsa s GLU 54 CO 0.00 -0.16 1.00 0.34 0.95 0.00 0.00 175.26 177.39 1xsa s ASP 55 N -4.12 4.33 0.03 0.83 3.68 -1.26 -4.51 116.67 115.64 1xsa s ASP 55 Ca 0.46 -0.30 -0.27 0.00 2.13 0.00 0.00 52.55 54.57 1xsa s ASP 55 Cb -0.10 -0.09 -0.15 0.00 -1.45 0.00 0.00 42.92 41.13 1xsa s ASP 55 CO 0.41 -1.87 1.26 0.44 0.13 0.00 0.00 175.17 175.54 1xsa h ASP 56 N -0.56 -0.82 -0.51 -0.34 3.32 -1.98 0.36 116.42 115.89 1xsa h ASP 56 Ca -0.37 0.03 -0.11 0.00 0.02 0.00 0.00 57.03 56.60 1xsa h ASP 56 Cb 1.27 0.21 -0.02 0.00 0.22 0.00 0.00 39.33 41.01 1xsa h ASP 56 CO 0.41 -0.53 -0.11 0.25 -1.72 0.00 0.00 179.24 177.54 1xsa h LEU 57 N -1.09 0.98 -1.63 1.55 5.85 -1.97 -1.64 115.31 117.36 1xsa h LEU 57 Ca -0.10 -0.35 0.10 0.00 0.84 0.00 0.00 57.88 58.37 1xsa h LEU 57 Cb 0.74 -0.27 -0.04 0.00 0.37 0.00 0.00 40.66 41.47 1xsa h LEU 57 CO 0.16 1.11 0.41 -0.33 -0.34 0.00 0.00 178.44 179.45 1xsa h GLU 58 N 0.84 0.40 -0.36 1.25 4.39 -1.93 0.66 114.58 119.84 1xsa h GLU 58 Ca 0.13 -0.02 -0.10 0.00 0.34 0.00 0.00 59.36 59.71 1xsa h GLU 58 Cb 0.67 -0.09 -0.01 0.00 -0.10 0.00 0.00 28.75 29.22 1xsa h GLU 58 CO 0.05 0.27 -0.16 1.15 -1.16 0.00 0.00 179.01 179.15 1xsa h THR 59 N 0.41 1.28 -0.46 1.13 2.02 0.59 0.70 112.91 118.59 1xsa h THR 59 Ca 0.28 -1.28 -0.02 0.00 0.77 0.00 0.00 66.41 66.17 1xsa h THR 59 Cb 0.56 1.35 -0.02 0.00 -1.74 0.00 0.00 68.15 68.30 1xsa h THR 59 CO -0.08 0.42 0.22 0.00 0.37 0.00 0.00 175.52 176.45 1xsa h ALA 60 N 0.79 0.59 -0.43 6.16 0.00 0.36 -0.27 119.26 126.46 1xsa h ALA 60 Ca 0.08 -0.12 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 1xsa h ALA 60 Cb 0.70 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 1xsa h ALA 60 CO 0.05 0.16 0.07 -0.07 0.00 0.00 0.00 179.25 179.46 1xsa h LEU 61 N 0.60 0.61 -0.04 0.00 3.38 0.42 0.28 115.31 120.56 1xsa h LEU 61 Ca 0.16 -0.11 -0.00 0.00 0.09 0.00 0.00 57.88 58.02 1xsa h LEU 61 Cb 0.13 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.72 1xsa h LEU 61 CO -0.02 0.63 0.02 -0.09 0.09 0.00 0.00 178.44 179.07 1xsa h ARG 62 N 0.63 0.05 -0.03 1.13 2.43 0.16 -2.50 114.38 116.26 1xsa h ARG 62 Ca 0.14 -0.01 -0.14 0.00 -0.81 0.00 0.00 59.98 59.16 1xsa h ARG 62 Cb 0.29 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 29.82 1xsa h ARG 62 CO 0.00 0.09 -0.63 0.00 -1.51 0.00 0.00 179.97 177.92 1xsa h ALA 63 N 0.95 0.89 -0.23 2.80 0.00 -0.76 -1.79 119.26 121.12 1xsa h ALA 63 Ca 0.01 -0.57 0.05 0.00 0.00 0.00 0.00 54.91 54.41 1xsa h ALA 63 Cb 0.06 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 17.70 1xsa h ALA 63 CO -0.00 0.77 -0.13 1.15 0.00 0.00 0.00 179.25 181.04 1xsa h THR 64 N 0.08 0.61 0.03 0.00 2.02 -0.08 1.73 112.91 117.30 1xsa h THR 64 Ca -0.01 0.00 -0.19 0.00 0.77 0.00 0.00 66.41 66.98 1xsa h THR 64 Cb 1.13 0.61 0.02 0.00 -1.74 0.00 0.00 68.15 68.17 1xsa h THR 64 CO 0.09 0.00 -0.77 0.06 0.37 0.00 0.00 175.52 175.27 1xsa h GLN 65 N -0.11 0.47 -0.10 6.66 3.07 -0.51 -2.43 115.11 122.16 1xsa h GLN 65 Ca 0.13 -0.55 -0.04 0.00 0.09 0.00 0.00 58.65 58.28 1xsa h GLN 65 Cb 0.30 0.17 -0.00 0.00 0.08 0.00 0.00 27.48 28.02 1xsa h GLN 65 CO -0.30 1.19 -0.10 0.93 0.09 0.00 0.00 178.83 180.64 1xsa h GLU 66 N -0.02 0.25 -0.01 0.06 5.08 -1.01 1.81 114.58 120.75 1xsa h GLU 66 Ca -0.11 -0.13 -0.19 0.00 -1.00 0.00 0.00 59.36 57.93 1xsa h GLU 66 Cb 1.49 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.73 1xsa h GLU 66 CO 0.15 0.67 -0.83 0.93 -1.00 0.00 0.00 179.01 178.93 1xsa h GLU 67 N -0.15 0.24 0.00 2.33 5.08 0.25 -2.46 114.58 119.87 1xsa h GLU 67 Ca 0.02 -0.24 0.00 0.00 -1.00 0.00 0.00 59.36 58.14 1xsa h GLU 67 Cb 0.62 0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.93 1xsa h GLU 67 CO 0.03 0.94 -0.98 0.00 -1.00 0.00 0.00 179.01 177.99 1xsa n ALA 68 N -2.47 2.14 -0.36 3.43 0.00 -0.95 -4.41 120.51 117.89 1xsa n ALA 68 Ca -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.33 1xsa n ALA 68 Cb 0.77 -0.10 0.00 0.00 0.00 0.00 0.00 19.45 20.12 1xsa n ALA 68 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1xsa n GLY 69 N 2.15 0.80 3.65 0.00 0.00 0.62 0.15 105.19 112.54 1xsa n GLY 69 Ca -0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 1xsa n GLY 69 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1xsa s ILE 70 N -2.11 5.21 0.42 -0.61 1.01 -1.01 -4.23 121.20 119.87 1xsa s ILE 70 Ca 0.00 0.12 -0.02 0.00 0.00 0.00 0.00 60.65 60.76 1xsa s ILE 70 Cb 0.00 -3.41 -0.03 0.00 0.01 0.00 0.00 42.46 39.03 1xsa s ILE 70 CO 0.00 0.37 0.66 -1.83 0.00 0.00 0.00 174.94 174.14 1xsa s GLU 71 N 0.94 3.42 0.52 2.79 -1.05 -1.26 -0.73 118.70 123.33 1xsa s GLU 71 Ca 0.07 -0.17 0.26 0.00 -0.15 0.00 0.00 54.97 54.98 1xsa s GLU 71 Cb -0.13 -2.54 1.43 0.00 -0.44 0.00 0.00 34.13 32.46 1xsa s GLU 71 CO 0.03 -0.06 2.08 0.00 0.95 0.00 0.00 175.26 178.26 1xsa h ALA 72 N 0.49 1.34 -0.76 -0.84 0.00 -1.88 -2.34 119.26 115.27 1xsa h ALA 72 Ca -0.48 -0.11 0.15 0.00 0.00 0.00 0.00 54.91 54.47 1xsa h ALA 72 Cb 1.22 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.94 1xsa h ALA 72 CO 0.61 0.15 0.51 0.78 0.00 0.00 0.00 179.25 181.29 1xsa h GLY 73 N 0.76 0.73 -2.18 0.00 0.00 -2.01 0.14 103.07 100.50 1xsa h GLY 73 Ca -0.00 -0.18 0.00 0.00 0.00 0.00 0.00 47.33 47.14 1xsa h GLY 73 CO 0.02 0.06 0.00 0.61 0.00 0.00 0.00 176.54 177.23 1xsa n GLN 74 N -4.48 2.43 -4.76 4.80 10.64 -0.89 -4.92 117.38 120.21 1xsa n GLN 74 Ca 0.14 -2.18 -0.31 0.00 -1.83 0.00 0.00 57.00 52.83 1xsa n GLN 74 Cb 0.52 -1.49 -0.13 0.00 -0.86 0.00 0.00 30.24 28.28 1xsa n GLN 74 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.06 174.72 1xsa s LEU 75 N -1.62 2.63 -0.31 2.61 1.43 0.50 -2.13 118.68 121.78 1xsa s LEU 75 Ca 0.35 -0.36 -0.06 0.00 -1.03 0.00 0.00 54.13 53.03 1xsa s LEU 75 Cb 0.22 -1.53 0.02 0.00 0.03 0.00 0.00 46.19 44.93 1xsa s LEU 75 CO 0.31 0.28 0.08 -0.89 0.23 0.00 0.00 176.35 176.36 1xsa s THR 76 N -0.86 3.76 -0.93 5.49 2.01 -0.57 -4.83 115.64 119.71 1xsa s THR 76 Ca 0.14 -0.93 -0.24 0.00 0.31 0.00 0.00 61.69 60.96 1xsa s THR 76 Cb -0.11 -3.03 -0.04 0.00 0.01 0.00 0.00 72.50 69.34 1xsa s THR 76 CO 0.04 -0.03 1.89 -0.63 -0.69 0.00 0.00 174.62 175.20 1xsa s ILE 77 N 1.43 3.51 0.33 1.82 -1.09 -1.26 -2.23 121.20 123.72 1xsa s ILE 77 Ca 0.00 -0.45 0.09 0.00 -2.23 0.00 0.00 60.65 58.06 1xsa s ILE 77 Cb -0.18 -4.16 0.32 0.00 -1.58 0.00 0.00 42.46 36.86 1xsa s ILE 77 CO 0.02 -1.06 1.78 0.40 -1.23 0.00 0.00 174.94 174.84 1xsa h ILE 78 N 7.14 0.65 0.00 2.92 5.03 -1.35 -3.45 117.51 128.45 1xsa h ILE 78 Ca 0.12 -0.22 0.00 0.00 -0.12 0.00 0.00 64.86 64.63 1xsa h ILE 78 Cb 1.00 -0.06 0.00 0.00 -3.03 0.00 0.00 36.82 34.74 1xsa h ILE 78 CO 1.24 0.12 0.00 1.21 -0.68 0.00 0.00 178.15 180.04 1xsa n GLU 79 N -4.74 0.00 0.00 2.37 2.13 -1.19 -4.78 120.64 114.44 1xsa n GLU 79 Ca 0.24 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.06 1xsa n GLU 79 Cb 0.65 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.36 1xsa n GLU 79 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1xsa n GLY 80 N 0.00 0.27 3.40 8.31 0.00 -1.26 -4.49 105.19 111.42 1xsa n GLY 80 Ca 0.00 -0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 1xsa n GLY 80 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1xsa s PHE 81 N 0.00 3.24 -0.13 1.61 5.36 -1.26 -5.03 117.98 121.76 1xsa s PHE 81 Ca 0.00 -0.84 -0.05 0.00 -0.96 0.00 0.00 56.93 55.08 1xsa s PHE 81 Cb 0.00 -2.46 0.06 0.00 -0.34 0.00 0.00 43.02 40.28 1xsa s PHE 81 CO 0.00 -0.61 0.26 0.21 -1.46 0.00 0.00 175.22 173.62 1xsa s LYS 82 N 1.59 0.15 0.15 10.12 2.36 -1.26 -3.94 119.74 128.90 1xsa s LYS 82 Ca 0.03 0.74 -0.12 0.00 -2.55 0.00 0.00 55.97 54.07 1xsa s LYS 82 Cb -0.19 -0.04 0.01 0.00 -1.05 0.00 0.00 37.83 36.56 1xsa s LYS 82 CO 0.07 -0.28 0.34 1.03 1.55 0.00 0.00 175.35 178.06 1xsa s ARG 83 N 2.37 1.12 -0.92 4.03 1.81 -1.26 -5.03 118.95 121.06 1xsa s ARG 83 Ca 0.01 -0.97 -0.24 0.00 -1.72 0.00 0.00 55.73 52.80 1xsa s ARG 83 Cb -0.12 0.42 0.04 0.00 -0.45 0.00 0.00 34.95 34.84 1xsa s ARG 83 CO -0.09 -0.42 1.41 -1.21 -0.68 0.00 0.00 175.30 174.31 1xsa s GLU 84 N -3.89 3.44 0.15 3.54 2.02 -1.26 -2.82 118.70 119.87 1xsa s GLU 84 Ca 0.10 -0.81 -0.31 0.00 0.02 0.00 0.00 54.97 53.97 1xsa s GLU 84 Cb 0.02 -4.97 -0.11 0.00 0.10 0.00 0.00 34.13 29.18 1xsa s GLU 84 CO -0.05 -2.22 1.74 -1.17 0.02 0.00 0.00 175.26 173.58 1xsa s LEU 85 N 5.35 4.38 -0.08 1.80 2.96 6.07 -4.49 118.68 134.67 1xsa s LEU 85 Ca 0.43 2.76 0.01 0.00 -0.22 0.00 0.00 54.13 57.11 1xsa s LEU 85 Cb -0.03 -3.58 0.02 0.00 0.50 0.00 0.00 46.19 43.10 1xsa s LEU 85 CO -0.02 -0.96 -0.11 0.20 -1.32 0.00 0.00 176.35 174.14 1xsa s ASN 86 N 1.94 1.96 0.15 3.68 0.02 -1.26 0.31 114.94 121.74 1xsa s ASN 86 Ca 0.77 -0.31 -0.07 0.00 -1.02 0.00 0.00 52.86 52.23 1xsa s ASN 86 Cb -0.46 -0.86 -0.02 0.00 0.02 0.00 0.00 41.25 39.93 1xsa s ASN 86 CO 0.34 -0.02 0.21 -0.72 0.02 0.00 0.00 177.10 176.93 1xsa s TYR 87 N 1.02 0.52 -1.29 2.20 1.13 -1.24 -4.84 117.35 114.85 1xsa s TYR 87 Ca -0.08 -0.89 0.14 0.00 -1.41 0.00 0.00 57.07 54.83 1xsa s TYR 87 Cb -0.15 -0.18 0.01 0.00 -1.10 0.00 0.00 41.96 40.54 1xsa s TYR 87 CO -0.01 -0.65 0.78 1.33 -2.51 0.00 0.00 175.55 174.49 1xsa n VAL 88 N -0.17 0.00 0.00 -3.49 0.24 -1.26 -3.10 118.33 110.55 1xsa n VAL 88 Ca -0.07 -0.37 0.00 0.00 -2.04 0.00 0.00 64.34 61.86 1xsa n VAL 88 Cb 0.63 1.17 0.00 0.00 -1.47 0.00 0.00 33.84 34.17 1xsa n VAL 88 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1xsa n ALA 89 N -0.10 0.00 -3.10 2.33 0.00 -1.26 0.67 120.51 119.05 1xsa n ALA 89 Ca 0.06 0.00 -0.33 0.00 0.00 0.00 0.00 53.44 53.17 1xsa n ALA 89 Cb 0.29 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.71 1xsa n ALA 89 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1xsa n ARG 90 N 0.00 3.58 -3.42 0.00 1.74 -1.26 -4.78 116.66 112.52 1xsa n ARG 90 Ca 0.00 -4.70 -0.24 0.00 -0.77 0.00 0.00 57.85 52.14 1xsa n ARG 90 Cb 0.00 -2.34 0.06 0.00 -1.02 0.00 0.00 32.46 29.15 1xsa n ARG 90 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 1xsa n ASN 91 N 0.56 -6.09 -3.50 0.55 3.02 0.33 -4.94 115.26 105.19 1xsa n ASN 91 Ca 0.32 -0.47 -0.27 0.00 -0.03 0.00 0.00 54.58 54.13 1xsa n ASN 91 Cb 0.37 -4.84 -0.10 0.00 -0.61 0.00 0.00 39.78 34.59 1xsa n ASN 91 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 1xsa n LYS 92 N -4.60 0.97 -1.85 3.52 4.81 0.21 -5.05 118.16 116.18 1xsa n LYS 92 Ca -0.03 -3.71 -0.39 0.00 -0.87 0.00 0.00 58.31 53.31 1xsa n LYS 92 Cb 0.58 -1.83 0.02 0.00 0.02 0.00 0.00 35.03 33.82 1xsa n LYS 92 CO 0.00 0.00 0.00 -2.14 1.17 0.00 0.00 177.40 176.43 1xsa s PRO 93 N -0.83 3.51 0.06 1.64 0.02 -1.26 -4.23 135.00 133.91 1xsa s PRO 93 Ca 0.32 2.28 -0.24 0.00 0.02 0.00 0.00 61.00 63.37 1xsa s PRO 93 Cb 0.05 -2.50 0.08 0.00 0.02 0.00 0.00 34.50 32.15 1xsa s PRO 93 CO -0.16 -0.91 1.13 0.36 -0.33 0.00 0.00 177.00 177.10 1xsa n LYS 94 N -0.49 0.35 -4.39 5.54 2.85 -1.18 -4.97 118.16 115.87 1xsa n LYS 94 Ca 0.07 -1.00 -0.34 0.00 -1.05 0.00 0.00 58.31 55.98 1xsa n LYS 94 Cb 0.44 1.50 -0.11 0.00 -0.65 0.00 0.00 35.03 36.20 1xsa n LYS 94 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 177.40 178.34 1xsa s THR 95 N -2.04 4.13 -0.03 0.58 2.01 -1.15 -3.67 115.64 115.46 1xsa s THR 95 Ca 0.26 -0.30 0.01 0.00 0.31 0.00 0.00 61.69 61.98 1xsa s THR 95 Cb -0.02 -2.77 0.01 0.00 0.01 0.00 0.00 72.50 69.74 1xsa s THR 95 CO 0.02 0.55 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.77 1xsa s VAL 96 N -0.33 0.44 -0.14 3.82 1.01 0.92 0.19 120.40 126.31 1xsa s VAL 96 Ca 0.06 -0.13 -0.03 0.00 0.00 0.00 0.00 61.98 61.88 1xsa s VAL 96 Cb -0.12 -0.44 -0.03 0.00 0.00 0.00 0.00 36.38 35.78 1xsa s VAL 96 CO 0.02 0.18 -0.02 -0.63 0.00 0.00 0.00 175.10 174.65 1xsa s ILE 97 N 0.56 4.08 -0.12 2.22 1.01 0.17 0.95 121.20 130.07 1xsa s ILE 97 Ca -0.07 -0.30 0.02 0.00 0.00 0.00 0.00 60.65 60.29 1xsa s ILE 97 Cb -0.10 -2.77 -0.01 0.00 0.01 0.00 0.00 42.46 39.59 1xsa s ILE 97 CO -0.00 0.52 -0.18 -0.31 0.00 0.00 0.00 174.94 174.97 1xsa s TYR 98 N 0.02 2.71 0.23 3.97 1.51 -1.13 0.28 117.35 124.95 1xsa s TYR 98 Ca 0.01 -0.88 0.09 0.00 -1.01 0.00 0.00 57.07 55.29 1xsa s TYR 98 Cb -0.13 -1.80 -0.04 0.00 -0.11 0.00 0.00 41.96 39.88 1xsa s TYR 98 CO 0.02 -0.34 -0.04 -1.58 -1.11 0.00 0.00 175.55 172.50 1xsa s TRP 99 N 0.44 2.67 -0.06 2.71 0.51 -0.74 -3.98 118.94 120.48 1xsa s TRP 99 Ca -0.13 -0.22 -0.22 0.00 -2.12 0.00 0.00 56.10 53.41 1xsa s TRP 99 Cb -0.17 -1.23 -0.04 0.00 -0.81 0.00 0.00 33.47 31.23 1xsa s TRP 99 CO 0.06 0.59 0.66 -0.51 -0.51 0.00 0.00 176.95 177.23 1xsa s LEU 100 N -3.35 4.33 0.01 2.99 1.43 -1.25 0.28 118.68 123.11 1xsa s LEU 100 Ca 0.29 1.15 0.00 0.00 -1.03 0.00 0.00 54.13 54.54 1xsa s LEU 100 Cb -0.07 -3.02 -0.01 0.00 0.03 0.00 0.00 46.19 43.12 1xsa s LEU 100 CO 0.18 -0.07 -0.02 0.00 0.23 0.00 0.00 176.35 176.68 1xsa s ALA 101 N 0.62 0.10 -0.05 4.21 0.00 -0.78 -0.84 121.76 125.02 1xsa s ALA 101 Ca 0.35 -0.21 0.06 0.00 0.00 0.00 0.00 51.96 52.16 1xsa s ALA 101 Cb -0.18 0.03 -0.01 0.00 0.00 0.00 0.00 23.12 22.97 1xsa s ALA 101 CO 0.17 -0.03 -0.23 -2.00 0.00 0.00 0.00 175.76 173.67 1xsa s GLU 102 N -0.46 2.25 -0.59 0.00 2.12 -0.94 -2.28 118.70 118.80 1xsa s GLU 102 Ca -0.04 -0.82 -0.24 0.00 0.36 0.00 0.00 54.97 54.23 1xsa s GLU 102 Cb -0.03 -1.95 0.05 0.00 0.26 0.00 0.00 34.13 32.45 1xsa s GLU 102 CO -0.00 0.37 0.97 0.14 -0.54 0.00 0.00 175.26 176.20 1xsa s VAL 103 N -0.18 4.32 -1.21 3.70 -7.23 -1.15 -1.51 120.40 117.15 1xsa s VAL 103 Ca -0.01 0.16 0.02 0.00 -1.81 0.00 0.00 61.98 60.34 1xsa s VAL 103 Cb -0.12 -4.60 0.03 0.00 0.56 0.00 0.00 36.38 32.25 1xsa s VAL 103 CO 0.03 -1.24 0.99 2.29 -0.31 0.00 0.00 175.10 176.85 1xsa n LYS 104 N 7.66 0.02 -3.56 4.82 2.85 -0.91 -3.76 118.16 125.28 1xsa n LYS 104 Ca 0.01 0.36 -0.41 0.00 -1.05 0.00 0.00 58.31 57.22 1xsa n LYS 104 Cb 0.47 -1.50 -0.08 0.00 -0.65 0.00 0.00 35.03 33.27 1xsa n LYS 104 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1xsa s ASP 105 N -2.79 5.77 0.54 -5.58 1.01 -1.26 -4.91 116.67 109.45 1xsa s ASP 105 Ca 0.02 -2.25 0.24 0.00 0.71 0.00 0.00 52.55 51.27 1xsa s ASP 105 Cb 0.02 -2.01 1.42 0.00 1.01 0.00 0.00 42.92 43.36 1xsa s ASP 105 CO 0.04 -0.60 2.03 0.22 0.21 0.00 0.00 175.17 177.07 1xsa h TYR 106 N 8.03 0.00 -0.63 4.23 3.20 -1.98 0.40 116.97 130.23 1xsa h TYR 106 Ca -0.12 0.00 -0.13 0.00 3.14 0.00 0.00 58.73 61.63 1xsa h TYR 106 Cb 1.04 0.00 -0.08 0.00 1.54 0.00 0.00 36.73 39.24 1xsa h TYR 106 CO 0.72 0.00 0.15 -0.40 -1.64 0.00 0.00 178.16 176.99 1xsa n ASP 107 N -4.29 4.96 -4.25 -2.11 3.85 -1.26 -5.02 116.55 108.43 1xsa n ASP 107 Ca 0.07 -3.14 -0.38 0.00 -0.71 0.00 0.00 54.79 50.62 1xsa n ASP 107 Cb 0.49 -0.71 0.02 0.00 -1.35 0.00 0.00 41.12 39.57 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -1.01 0.00 0.00 177.20 176.74 1xsa n VAL 108 N 0.01 0.30 -3.17 2.12 3.14 0.14 -4.83 118.33 116.04 1xsa n VAL 108 Ca 0.35 -0.49 -0.43 0.00 -2.96 0.00 0.00 64.34 60.80 1xsa n VAL 108 Cb 1.27 -0.10 -0.07 0.00 -1.06 0.00 0.00 33.84 33.89 1xsa n VAL 108 CO 0.00 0.00 0.00 -0.70 -6.46 0.00 0.00 176.83 169.67 1xsa s GLU 109 N -1.33 3.18 -0.93 1.45 2.56 -1.26 -4.99 118.70 117.39 1xsa s GLU 109 Ca 0.56 -0.66 -0.24 0.00 0.00 0.00 0.00 54.97 54.63 1xsa s GLU 109 Cb -0.44 -4.01 0.04 0.00 2.00 0.00 0.00 34.13 31.71 1xsa s GLU 109 CO 0.67 -1.07 1.44 0.42 -0.56 0.00 0.00 175.26 176.16 1xsa s ILE 110 N 2.62 3.82 -0.22 -3.70 -1.09 -1.26 -4.50 121.20 116.88 1xsa s ILE 110 Ca 0.18 -0.39 -0.14 0.00 -2.23 0.00 0.00 60.65 58.06 1xsa s ILE 110 Cb -0.17 -4.94 -0.04 0.00 -1.58 0.00 0.00 42.46 35.73 1xsa s ILE 110 CO 0.15 -1.84 0.32 -0.13 -1.23 0.00 0.00 174.94 172.22 1xsa s ARG 111 N 5.35 4.13 -0.41 2.79 0.52 0.39 -4.85 118.95 126.86 1xsa s ARG 111 Ca 0.45 0.04 -0.15 0.00 -0.52 0.00 0.00 55.73 55.55 1xsa s ARG 111 Cb -0.03 -3.55 0.02 0.00 0.52 0.00 0.00 34.95 31.91 1xsa s ARG 111 CO -0.02 -0.03 0.32 -0.51 0.02 0.00 0.00 175.30 175.08 1xsa s LEU 112 N 1.31 5.10 0.98 2.53 1.43 -1.25 0.11 118.68 128.90 1xsa s LEU 112 Ca 0.15 -0.89 -0.14 0.00 -1.03 0.00 0.00 54.13 52.23 1xsa s LEU 112 Cb -0.14 -2.19 0.18 0.00 0.03 0.00 0.00 46.19 44.07 1xsa s LEU 112 CO 0.07 -0.47 1.14 -0.55 0.23 0.00 0.00 176.35 176.78 1xsa s SER 113 N 1.72 2.88 -0.89 2.29 0.15 -0.92 -4.74 113.70 114.18 1xsa s SER 113 Ca 0.06 0.87 -0.25 0.00 0.70 0.00 0.00 55.95 57.32 1xsa s SER 113 Cb -0.19 -1.35 -0.21 0.00 -1.71 0.00 0.00 66.02 62.56 1xsa s SER 113 CO 0.10 -2.94 2.52 1.57 1.20 0.00 0.00 173.24 175.70 1xsa n HIS 114 N -4.00 0.65 0.00 3.44 -0.00 -1.26 -2.92 115.22 111.13 1xsa n HIS 114 Ca 0.08 0.23 0.00 0.00 0.46 0.00 0.00 57.72 58.49 1xsa n HIS 114 Cb 0.59 -2.08 0.00 0.00 -0.12 0.00 0.00 29.99 28.38 1xsa n HIS 114 CO 0.00 0.00 0.00 0.39 0.46 0.00 0.00 176.34 177.19 1xsa n GLU 115 N 8.03 0.00 -4.91 1.57 1.02 -1.26 -5.05 120.64 120.04 1xsa n GLU 115 Ca 0.60 0.00 -0.32 0.00 -0.02 0.00 0.00 57.16 57.42 1xsa n GLU 115 Cb 0.18 0.00 -0.14 0.00 -0.02 0.00 0.00 31.44 31.46 1xsa n GLU 115 CO 0.00 0.00 0.00 -1.01 1.18 0.00 0.00 177.13 177.30 1xsa s HIS 116 N 0.00 2.55 0.00 -0.32 3.76 -1.15 -4.19 115.29 115.94 1xsa s HIS 116 Ca 0.00 -0.27 0.00 0.00 -0.15 0.00 0.00 55.06 54.64 1xsa s HIS 116 Cb 0.00 -1.53 0.00 0.00 1.11 0.00 0.00 32.58 32.16 1xsa s HIS 116 CO 0.00 0.15 0.68 0.94 -0.85 0.00 0.00 174.74 175.66 1xsa n GLN 117 N 2.05 0.88 -3.82 1.40 7.27 -1.24 -4.60 117.38 119.32 1xsa n GLN 117 Ca -0.17 -0.90 -0.14 0.00 0.07 0.00 0.00 57.00 55.87 1xsa n GLN 117 Cb 0.52 -0.93 -0.15 0.00 2.41 0.00 0.00 30.24 32.09 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1xsa s ALA 118 N -0.43 0.04 -0.17 1.69 0.00 -1.17 -4.97 121.76 116.74 1xsa s ALA 118 Ca 0.00 0.17 -0.15 0.00 0.00 0.00 0.00 51.96 51.98 1xsa s ALA 118 Cb 0.00 -0.13 0.05 0.00 0.00 0.00 0.00 23.12 23.03 1xsa s ALA 118 CO 0.00 -0.06 0.45 1.52 0.00 0.00 0.00 175.76 177.67 1xsa s TYR 119 N 0.57 -0.52 0.01 0.00 1.13 -1.26 -0.25 117.35 117.04 1xsa s TYR 119 Ca -0.05 1.23 -0.05 0.00 -1.41 0.00 0.00 57.07 56.80 1xsa s TYR 119 Cb -0.07 0.19 -0.01 0.00 -1.10 0.00 0.00 41.96 40.98 1xsa s TYR 119 CO -0.02 -0.26 0.08 1.03 -2.51 0.00 0.00 175.55 173.87 1xsa s ARG 120 N 0.45 0.45 -0.38 -3.49 0.52 -1.09 -4.99 118.95 110.42 1xsa s ARG 120 Ca -0.02 -0.54 -0.13 0.00 -0.52 0.00 0.00 55.73 54.52 1xsa s ARG 120 Cb -0.04 0.18 0.02 0.00 0.52 0.00 0.00 34.95 35.62 1xsa s ARG 120 CO -0.02 -0.10 0.26 -1.58 0.02 0.00 0.00 175.30 173.88 1xsa s TRP 121 N -1.65 3.24 0.39 -0.53 0.52 -1.26 -2.73 118.94 116.92 1xsa s TRP 121 Ca -0.13 -0.63 0.04 0.00 0.02 0.00 0.00 56.10 55.39 1xsa s TRP 121 Cb -0.07 -2.52 -0.03 0.00 -1.15 0.00 0.00 33.47 29.70 1xsa s TRP 121 CO -0.00 -0.56 0.11 -0.51 0.02 0.00 0.00 176.95 176.00 1xsa s LEU 122 N 1.65 2.02 0.00 2.99 1.02 0.32 -4.84 118.68 121.84 1xsa s LEU 122 Ca 0.04 -1.61 -0.07 0.00 0.02 0.00 0.00 54.13 52.51 1xsa s LEU 122 Cb -0.19 -0.17 0.15 0.00 0.02 0.00 0.00 46.19 46.00 1xsa s LEU 122 CO 0.09 -0.86 0.91 0.61 0.02 0.00 0.00 176.35 177.11 1xsa n GLY 123 N -0.86 -0.53 0.15 -3.19 0.00 -1.26 0.37 105.19 99.86 1xsa n GLY 123 Ca -0.05 -1.83 -0.09 0.00 0.00 0.00 0.00 46.02 44.05 1xsa n GLY 123 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1xsa h LEU 124 N 0.00 0.36 0.07 0.99 5.85 -1.95 0.18 115.31 120.80 1xsa h LEU 124 Ca -0.30 -0.01 -0.00 0.00 0.84 0.00 0.00 57.88 58.41 1xsa h LEU 124 Cb 0.91 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 41.86 1xsa h LEU 124 CO 0.25 0.26 -0.03 1.05 -0.34 0.00 0.00 178.44 179.63 1xsa h GLU 125 N 0.43 -0.08 -0.27 1.25 4.11 -1.99 0.33 114.58 118.36 1xsa h GLU 125 Ca 0.12 0.01 -0.06 0.00 0.07 0.00 0.00 59.36 59.50 1xsa h GLU 125 Cb -0.04 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.21 1xsa h GLU 125 CO -0.03 0.03 -0.07 1.49 0.07 0.00 0.00 179.01 180.49 1xsa h GLU 126 N -0.18 0.43 0.00 1.06 4.81 -1.90 -1.05 114.58 117.75 1xsa h GLU 126 Ca -0.01 -0.10 -0.08 0.00 -0.13 0.00 0.00 59.36 59.04 1xsa h GLU 126 Cb 0.15 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 29.46 1xsa h GLU 126 CO 0.01 0.52 -0.40 0.00 -0.73 0.00 0.00 179.01 178.41 1xsa h ALA 127 N 1.52 1.04 -0.29 2.92 0.00 -0.20 -2.94 119.26 121.31 1xsa h ALA 127 Ca 0.08 -0.36 -0.11 0.00 0.00 0.00 0.00 54.91 54.51 1xsa h ALA 127 Cb 0.39 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 1xsa h ALA 127 CO 0.02 0.50 -0.27 0.00 0.00 0.00 0.00 179.25 179.50 1xsa h GLN 129 N 0.44 0.13 -0.50 0.00 -0.00 -1.39 -0.67 115.11 113.12 1xsa h GLN 129 Ca 0.05 -0.04 -0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1xsa h GLN 129 Cb 0.83 -0.01 -0.02 0.00 -0.00 0.00 0.00 27.48 28.28 1xsa h GLN 129 CO 0.07 0.42 0.30 -0.07 -0.00 0.00 0.00 178.83 179.54 1xsa h LEU 130 N -0.18 0.61 -0.99 0.06 3.38 -1.56 -2.38 115.31 114.25 1xsa h LEU 130 Ca 0.02 -0.06 -0.04 0.00 0.09 0.00 0.00 57.88 57.88 1xsa h LEU 130 Cb 0.36 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 1xsa h LEU 130 CO 0.00 0.49 0.22 0.00 0.09 0.00 0.00 178.44 179.25 1xsa h ALA 131 N 1.14 1.20 0.00 1.53 0.00 -1.12 -3.37 119.26 118.63 1xsa h ALA 131 Ca 0.18 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1xsa h ALA 131 Cb -0.00 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.53 1xsa h ALA 131 CO -0.03 0.57 0.00 0.00 0.00 0.00 0.00 179.25 179.79 1xsa n GLN 132 N -4.29 0.00 -3.52 0.00 10.64 -0.27 -4.82 117.38 115.12 1xsa n GLN 132 Ca 0.05 0.00 -0.37 0.00 -1.83 0.00 0.00 57.00 54.85 1xsa n GLN 132 Cb 0.19 -1.71 -0.06 0.00 -0.86 0.00 0.00 30.24 27.80 1xsa n GLN 132 CO 0.00 0.00 0.00 -0.06 -1.83 0.00 0.00 177.06 175.17 1xsa s PHE 133 N -0.24 3.62 0.22 2.61 0.08 -1.26 -4.98 117.98 118.02 1xsa s PHE 133 Ca 0.00 0.83 -0.09 0.00 0.12 0.00 0.00 56.93 57.79 1xsa s PHE 133 Cb 0.00 -2.30 0.20 0.00 -0.57 0.00 0.00 43.02 40.35 1xsa s PHE 133 CO 0.00 0.49 1.87 -0.22 -0.10 0.00 0.00 175.22 177.26 1xsa h LYS 134 N 5.51 0.95 -0.02 0.44 3.64 -1.97 0.33 116.57 125.45 1xsa h LYS 134 Ca -0.48 -0.06 -0.00 0.00 -1.27 0.00 0.00 60.65 58.84 1xsa h LYS 134 Cb 1.20 -0.21 -0.00 0.00 -0.41 0.00 0.00 32.23 32.81 1xsa h LYS 134 CO 0.67 0.63 -0.00 0.93 -2.27 0.00 0.00 179.45 179.40 1xsa h GLU 135 N 0.98 0.03 -0.48 1.90 4.39 -1.93 -1.94 114.58 117.53 1xsa h GLU 135 Ca 0.30 -0.01 0.02 0.00 0.34 0.00 0.00 59.36 60.01 1xsa h GLU 135 Cb -0.03 -0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 28.58 1xsa h GLU 135 CO -0.09 0.35 0.29 0.52 -1.16 0.00 0.00 179.01 178.91 1xsa h MET 136 N -0.29 0.56 -0.55 2.33 2.86 -1.87 3.16 114.93 121.13 1xsa h MET 136 Ca 0.00 -0.03 0.07 0.00 -2.06 0.00 0.00 59.70 57.68 1xsa h MET 136 Cb 0.33 -0.13 -0.06 0.00 0.06 0.00 0.00 31.60 31.81 1xsa h MET 136 CO 0.00 0.37 0.23 -0.22 1.06 0.00 0.00 176.91 178.36 1xsa h LYS 137 N 0.58 0.43 -0.13 1.72 3.64 -0.88 1.03 116.57 122.96 1xsa h LYS 137 Ca 0.19 -0.03 -0.16 0.00 -1.27 0.00 0.00 60.65 59.38 1xsa h LYS 137 Cb 0.00 -0.10 0.01 0.00 -0.41 0.00 0.00 32.23 31.73 1xsa h LYS 137 CO -0.08 0.28 -0.56 0.00 -2.27 0.00 0.00 179.45 176.82 1xsa h ALA 138 N 1.35 0.24 -0.70 5.00 0.00 -0.46 0.12 119.26 124.80 1xsa h ALA 138 Ca 0.26 -0.52 0.06 0.00 0.00 0.00 0.00 54.91 54.71 1xsa h ALA 138 Cb 0.26 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.97 1xsa h ALA 138 CO -0.23 0.46 0.39 0.00 0.00 0.00 0.00 179.25 179.87 1xsa h ALA 139 N 0.50 0.95 -0.31 0.00 0.00 0.67 3.39 119.26 124.46 1xsa h ALA 139 Ca -0.03 0.02 -0.14 0.00 0.00 0.00 0.00 54.91 54.75 1xsa h ALA 139 Cb 1.20 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.86 1xsa h ALA 139 CO 0.12 0.07 -0.36 -0.07 0.00 0.00 0.00 179.25 179.01 1xsa h LEU 140 N 0.72 0.86 -0.14 0.00 3.38 0.11 0.97 115.31 121.20 1xsa h LEU 140 Ca 0.32 -0.48 -0.06 0.00 0.09 0.00 0.00 57.88 57.74 1xsa h LEU 140 Cb 0.21 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 40.71 1xsa h LEU 140 CO -0.19 1.17 -0.15 -0.61 0.09 0.00 0.00 178.44 178.75 1xsa h GLN 141 N 0.57 0.35 -0.39 1.13 4.15 0.50 -1.21 115.11 120.22 1xsa h GLN 141 Ca 0.04 -0.19 -0.04 0.00 0.77 0.00 0.00 58.65 59.24 1xsa h GLN 141 Cb 0.95 0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.62 1xsa h GLN 141 CO 0.09 0.74 0.07 0.93 -1.93 0.00 0.00 178.83 178.73 1xsa h GLU 142 N -0.02 0.58 0.07 1.69 5.08 0.63 -1.62 114.58 120.99 1xsa h GLU 142 Ca 0.02 -0.10 -0.00 0.00 -1.00 0.00 0.00 59.36 58.28 1xsa h GLU 142 Cb 0.68 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.84 1xsa h GLU 142 CO 0.04 0.55 -0.03 0.78 -1.00 0.00 0.00 179.01 179.34 1xsa h GLY 143 N 0.81 -0.10 0.56 -3.84 0.00 -0.62 -2.35 103.07 97.54 1xsa h GLY 143 Ca 0.13 0.04 0.13 0.00 0.00 0.00 0.00 47.33 47.62 1xsa h GLY 143 CO -0.00 -0.04 0.58 0.45 0.00 0.00 0.00 176.54 177.53 1xsa h HIS 144 N -0.31 0.89 -0.45 5.60 3.86 -0.82 0.54 115.15 124.46 1xsa h HIS 144 Ca -0.01 0.03 0.04 0.00 -1.16 0.00 0.00 60.37 59.26 1xsa h HIS 144 Cb 0.27 -0.28 -0.04 0.00 1.06 0.00 0.00 27.41 28.42 1xsa h HIS 144 CO -0.00 0.35 0.23 0.37 0.86 0.00 0.00 177.93 179.74 1xsa h GLN 145 N 0.77 0.45 -0.17 2.45 5.75 -0.84 -1.19 115.11 122.32 1xsa h GLN 145 Ca 0.45 -0.03 -0.03 0.00 -0.15 0.00 0.00 58.65 58.89 1xsa h GLN 145 Cb 0.62 -0.10 -0.01 0.00 1.07 0.00 0.00 27.48 29.06 1xsa h GLN 145 CO -0.21 0.29 -0.03 0.35 -2.65 0.00 0.00 178.83 176.59 1xsa h PHE 146 N 0.46 0.35 -0.95 3.99 3.04 -0.48 -2.99 116.94 120.36 1xsa h PHE 146 Ca 0.19 -0.07 0.14 0.00 3.98 0.00 0.00 57.97 62.21 1xsa h PHE 146 Cb 0.09 -0.09 -0.09 0.00 2.56 0.00 0.00 35.95 38.42 1xsa h PHE 146 CO -0.10 0.57 0.57 -0.07 -2.02 0.00 0.00 178.31 177.26 1xsa h LEU 147 N 0.04 0.78 -2.14 0.59 3.38 -0.65 0.68 115.31 117.98 1xsa h LEU 147 Ca 0.04 0.07 -0.01 0.00 0.09 0.00 0.00 57.88 58.08 1xsa h LEU 147 Cb 0.45 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.12 1xsa h LEU 147 CO 0.01 0.36 -0.05 0.00 0.09 0.00 0.00 178.44 178.86 1xsa n SER 149 N -4.04 0.63 0.00 0.00 7.64 0.23 -4.27 113.62 113.81 1xsa n SER 149 Ca -0.03 -1.20 0.00 0.00 1.01 0.00 0.00 58.87 58.65 1xsa n SER 149 Cb 0.13 -0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.33 1xsa n SER 149 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 1xsa n ILE 150 N -0.51 0.00 1.59 0.44 5.41 0.14 -4.92 119.36 121.51 1xsa n ILE 150 Ca 0.22 0.00 0.01 0.00 1.00 0.00 0.00 62.75 63.98 1xsa n ILE 150 Cb 0.21 0.00 0.04 0.00 -0.71 0.00 0.00 39.64 39.18 1xsa n ILE 150 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 176.55 177.76 1xsa n GLU 151 N 0.00 1.23 -0.27 0.38 2.13 -1.26 -3.79 120.64 119.06 1xsa n GLU 151 Ca 0.00 -0.30 -0.07 0.00 0.66 0.00 0.00 57.16 57.45 1xsa n GLU 151 Cb 0.00 -1.15 0.05 0.00 0.27 0.00 0.00 31.44 30.62 1xsa n GLU 151 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1xsa h ALA 152 N 3.00 0.97 0.00 4.31 0.00 -1.83 -3.52 119.26 122.19 1xsa h ALA 152 Ca 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.69 1xsa h ALA 152 Cb 0.20 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.70 1xsa h ALA 152 CO 0.01 0.65 0.00 -0.11 0.00 0.00 0.00 179.25 179.80