#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsa s PRO 2 N 0.00 3.85 0.35 1.61 0.04 -1.26 -4.94 135.00 134.65 1xsa s PRO 2 Ca 0.00 1.60 0.02 0.00 0.04 0.00 0.00 61.00 62.67 1xsa s PRO 2 Cb 0.00 -2.35 0.63 0.00 0.04 0.00 0.00 34.50 32.82 1xsa s PRO 2 CO 0.00 -0.43 2.00 -0.07 0.04 0.00 0.00 177.00 178.53 1xsa h LEU 3 N 2.02 0.71 -1.73 -3.56 3.38 -1.89 -1.58 115.31 112.66 1xsa h LEU 3 Ca -0.49 -0.03 0.09 0.00 0.09 0.00 0.00 57.88 57.54 1xsa h LEU 3 Cb 1.23 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 41.78 1xsa h LEU 3 CO 0.60 0.53 0.34 1.23 0.09 0.00 0.00 178.44 181.24 1xsa h GLY 4 N 0.85 0.43 0.00 0.83 0.00 -1.91 -3.41 103.07 99.85 1xsa h GLY 4 Ca 0.22 -0.13 0.00 0.00 0.00 0.00 0.00 47.33 47.42 1xsa h GLY 4 CO -0.04 0.09 0.00 1.44 0.00 0.00 0.00 176.54 178.02 1xsa n SER 5 N -4.46 0.00 -3.05 0.19 7.64 -0.60 -4.97 113.62 108.37 1xsa n SER 5 Ca 0.08 0.00 -0.02 0.00 1.01 0.00 0.00 58.87 59.94 1xsa n SER 5 Cb 0.35 0.00 0.02 0.00 -1.01 0.00 0.00 64.21 63.57 1xsa n SER 5 CO 0.00 0.00 0.00 0.23 -3.01 0.00 0.00 175.04 172.26 1xsa n MET 6 N 0.00 -0.49 -3.54 1.43 2.81 -1.26 -4.94 117.12 111.12 1xsa n MET 6 Ca 0.00 -0.10 -0.32 0.00 -1.81 0.00 0.00 57.70 55.47 1xsa n MET 6 Cb 0.00 -0.18 -0.05 0.00 -0.71 0.00 0.00 33.22 32.28 1xsa n MET 6 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1xsa s ALA 7 N -2.01 3.68 0.01 3.04 0.00 -1.26 -4.86 121.76 120.36 1xsa s ALA 7 Ca 0.05 -0.43 0.00 0.00 0.00 0.00 0.00 51.96 51.58 1xsa s ALA 7 Cb -0.01 -2.27 0.00 0.00 0.00 0.00 0.00 23.12 20.84 1xsa s ALA 7 CO 0.04 0.58 0.00 1.28 0.00 0.00 0.00 175.76 177.66 1xsa n LEU 8 N -0.07 0.01 -4.35 0.00 4.77 -1.26 -4.92 117.00 111.18 1xsa n LEU 8 Ca -0.01 0.01 -0.33 0.00 -0.03 0.00 0.00 56.01 55.65 1xsa n LEU 8 Cb 0.52 0.01 -0.15 0.00 -2.33 0.00 0.00 43.42 41.47 1xsa n LEU 8 CO 0.47 -0.51 -0.47 0.00 -1.33 0.00 0.00 177.39 175.56 1xsa s ARG 9 N -1.03 3.32 0.39 3.23 1.70 -1.26 0.58 118.95 125.88 1xsa s ARG 9 Ca 0.00 -0.72 0.08 0.00 -0.47 0.00 0.00 55.73 54.62 1xsa s ARG 9 Cb 0.00 -2.57 -0.06 0.00 -0.57 0.00 0.00 34.95 31.75 1xsa s ARG 9 CO 0.00 0.22 0.12 0.00 -1.08 0.00 0.00 175.30 174.56 1xsa s ALA 10 N 0.32 3.44 -0.05 7.88 0.00 1.45 -2.05 121.76 132.75 1xsa s ALA 10 Ca -0.12 -2.08 -0.05 0.00 0.00 0.00 0.00 51.96 49.71 1xsa s ALA 10 Cb -0.16 -0.34 0.01 0.00 0.00 0.00 0.00 23.12 22.63 1xsa s ALA 10 CO 0.06 -0.09 0.13 0.00 0.00 0.00 0.00 175.76 175.86 1xsa s GLY 12 N 0.05 1.62 -0.14 0.00 0.00 0.41 -2.30 107.32 106.95 1xsa s GLY 12 Ca -0.00 -1.68 -0.00 0.00 0.00 0.00 0.00 44.72 43.04 1xsa s GLY 12 CO 0.00 -1.25 -0.14 1.08 0.00 0.00 0.00 173.10 172.80 1xsa s LEU 13 N -3.22 2.63 -0.96 0.66 1.43 -1.13 -2.06 118.68 116.03 1xsa s LEU 13 Ca 0.36 -0.38 -0.24 0.00 -1.03 0.00 0.00 54.13 52.83 1xsa s LEU 13 Cb 0.03 -1.60 -0.05 0.00 0.03 0.00 0.00 46.19 44.60 1xsa s LEU 13 CO 0.18 0.13 1.94 -0.63 0.23 0.00 0.00 176.35 178.19 1xsa s ILE 14 N 0.57 3.48 -0.04 -0.59 -1.09 1.14 -4.52 121.20 120.14 1xsa s ILE 14 Ca -0.08 -0.49 -0.30 0.00 -2.23 0.00 0.00 60.65 57.55 1xsa s ILE 14 Cb -0.16 -4.13 -0.03 0.00 -1.58 0.00 0.00 42.46 36.56 1xsa s ILE 14 CO 0.03 -0.98 1.07 -0.63 -1.23 0.00 0.00 174.94 173.21 1xsa s ILE 15 N 10.15 4.58 0.02 2.92 1.01 -1.26 -2.06 121.20 136.56 1xsa s ILE 15 Ca 0.69 1.86 -0.11 0.00 0.00 0.00 0.00 60.65 63.09 1xsa s ILE 15 Cb -0.05 -4.20 0.01 0.00 0.01 0.00 0.00 42.46 38.23 1xsa s ILE 15 CO 0.02 0.06 0.24 0.72 0.00 0.00 0.00 174.94 175.98 1xsa s PHE 16 N 1.64 -0.04 -0.12 3.97 -0.12 -0.96 -0.86 117.98 121.49 1xsa s PHE 16 Ca 0.53 -0.07 0.02 0.00 -0.05 0.00 0.00 56.93 57.35 1xsa s PHE 16 Cb -0.22 0.03 0.01 0.00 -0.63 0.00 0.00 43.02 42.21 1xsa s PHE 16 CO 0.23 -0.42 -0.18 0.50 -0.05 0.00 0.00 175.22 175.31 1xsa s ARG 17 N -2.09 2.52 -0.14 1.99 3.52 -0.21 -3.32 118.95 121.22 1xsa s ARG 17 Ca -0.09 -0.67 -0.12 0.00 -0.13 0.00 0.00 55.73 54.72 1xsa s ARG 17 Cb -0.03 -2.11 -0.05 0.00 -1.56 0.00 0.00 34.95 31.21 1xsa s ARG 17 CO -0.01 -0.06 0.26 -0.98 -0.81 0.00 0.00 175.30 173.70 1xsa s ARG 18 N 0.97 4.09 0.66 5.12 1.70 -1.24 -1.52 118.95 128.72 1xsa s ARG 18 Ca -0.06 0.05 0.02 0.00 -0.47 0.00 0.00 55.73 55.27 1xsa s ARG 18 Cb -0.15 -3.37 0.11 0.00 -0.57 0.00 0.00 34.95 30.97 1xsa s ARG 18 CO -0.03 0.38 0.91 0.00 -1.08 0.00 0.00 175.30 175.49 1xsa h LEU 20 N -0.28 0.84 -7.20 0.00 -0.00 -1.98 -3.46 115.31 103.23 1xsa h LEU 20 Ca -0.36 0.02 0.13 0.00 -0.00 0.00 0.00 57.88 57.67 1xsa h LEU 20 Cb 1.28 -0.15 -0.13 0.00 -0.00 0.00 0.00 40.66 41.65 1xsa h LEU 20 CO 0.42 0.53 0.49 -0.51 -0.00 0.00 0.00 178.44 179.36 1xsa s ILE 21 N -6.06 0.00 0.42 0.15 1.10 -1.26 -5.05 121.20 110.51 1xsa s ILE 21 Ca -0.13 -0.20 -0.26 0.00 -0.51 0.00 0.00 60.65 59.56 1xsa s ILE 21 Cb 0.19 -1.30 -0.09 0.00 0.15 0.00 0.00 42.46 41.40 1xsa s ILE 21 CO 0.79 0.00 1.38 -2.84 -2.11 0.00 0.00 174.94 172.16 1xsa s PRO 22 N -3.18 3.85 0.00 3.50 0.02 -1.26 -4.26 135.00 133.67 1xsa s PRO 22 Ca 0.07 2.32 0.00 0.00 0.02 0.00 0.00 61.00 63.41 1xsa s PRO 22 Cb -0.01 -2.73 0.00 0.00 0.02 0.00 0.00 34.50 31.78 1xsa s PRO 22 CO -0.06 -0.65 0.00 1.63 -0.33 0.00 0.00 177.00 177.59 1xsa n LYS 23 N 0.01 0.00 -0.08 5.54 5.02 -1.26 -4.88 118.16 122.51 1xsa n LYS 23 Ca 0.04 0.00 -0.16 0.00 -2.02 0.00 0.00 58.31 56.17 1xsa n LYS 23 Cb 0.42 0.00 -0.14 0.00 -0.02 0.00 0.00 35.03 35.30 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 1.56 -0.32 -0.18 0.24 -1.26 -4.86 118.33 113.50 1xsa n VAL 24 Ca 0.00 -0.68 0.00 0.00 -2.04 0.00 0.00 64.34 61.62 1xsa n VAL 24 Cb 0.00 -1.24 0.00 0.00 -1.47 0.00 0.00 33.84 31.13 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 1xsa n ASP 25 N -3.18 0.00 -0.01 -1.34 2.03 -1.26 -4.93 116.55 107.86 1xsa n ASP 25 Ca -0.36 -0.16 0.14 0.00 0.52 0.00 0.00 54.79 54.93 1xsa n ASP 25 Cb 1.05 0.00 0.70 0.00 -0.72 0.00 0.00 41.12 42.14 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1xsa n ASN 26 N 0.00 0.05 -1.43 1.67 3.02 -1.26 -4.91 115.26 112.40 1xsa n ASN 26 Ca 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 54.58 54.56 1xsa n ASN 26 Cb 0.06 -0.32 0.00 0.00 -0.61 0.00 0.00 39.78 38.91 1xsa n ASN 26 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1xsa n ASN 27 N -1.33 -5.76 0.24 6.41 5.03 -1.26 -4.46 115.26 114.13 1xsa n ASN 27 Ca 0.12 1.12 0.09 0.00 0.87 0.00 0.00 54.58 56.78 1xsa n ASN 27 Cb 0.28 -3.95 0.63 0.00 -1.02 0.00 0.00 39.78 35.71 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1xsa h ALA 28 N 0.61 1.49 -3.19 5.41 0.00 -1.89 -3.42 119.26 118.28 1xsa h ALA 28 Ca 0.00 -0.14 -0.63 0.00 0.00 0.00 0.00 54.91 54.14 1xsa h ALA 28 Cb 0.42 -0.02 -0.14 0.00 0.00 0.00 0.00 17.79 18.04 1xsa h ALA 28 CO 0.00 0.19 -0.56 0.42 0.00 0.00 0.00 179.25 179.30 1xsa s ILE 29 N -4.43 4.86 0.09 0.00 1.01 -1.26 0.37 121.20 121.84 1xsa s ILE 29 Ca -0.03 -0.02 0.02 0.00 0.00 0.00 0.00 60.65 60.62 1xsa s ILE 29 Cb 0.14 -3.15 -0.04 0.00 0.01 0.00 0.00 42.46 39.42 1xsa s ILE 29 CO 0.64 0.51 -0.08 -1.61 0.00 0.00 0.00 174.94 174.40 1xsa s GLU 30 N -0.07 0.77 -0.04 2.79 2.02 -0.58 -4.50 118.70 119.10 1xsa s GLU 30 Ca 0.07 -1.16 0.01 0.00 0.02 0.00 0.00 54.97 53.90 1xsa s GLU 30 Cb -0.12 -0.31 -0.03 0.00 0.10 0.00 0.00 34.13 33.76 1xsa s GLU 30 CO 0.01 0.02 -0.03 -0.06 0.02 0.00 0.00 175.26 175.23 1xsa s PHE 31 N -2.81 3.04 -0.40 1.61 0.08 1.15 -1.05 117.98 119.60 1xsa s PHE 31 Ca 0.05 0.08 -0.14 0.00 0.12 0.00 0.00 56.93 57.04 1xsa s PHE 31 Cb -0.00 -1.71 0.02 0.00 -0.57 0.00 0.00 43.02 40.76 1xsa s PHE 31 CO -0.02 0.42 0.28 -1.17 -0.10 0.00 0.00 175.22 174.62 1xsa s LEU 32 N -1.15 5.01 0.21 -0.37 2.96 -0.04 -1.45 118.68 123.84 1xsa s LEU 32 Ca 0.16 -0.91 0.08 0.00 -0.22 0.00 0.00 54.13 53.24 1xsa s LEU 32 Cb -0.11 -2.13 -0.04 0.00 0.50 0.00 0.00 46.19 44.41 1xsa s LEU 32 CO 0.05 -0.43 -0.02 -0.76 -1.32 0.00 0.00 176.35 173.87 1xsa s LEU 33 N 1.65 3.20 -0.04 -0.68 1.43 -1.14 -4.54 118.68 118.56 1xsa s LEU 33 Ca 0.04 -0.53 0.06 0.00 -1.03 0.00 0.00 54.13 52.68 1xsa s LEU 33 Cb -0.19 -1.81 -0.02 0.00 0.03 0.00 0.00 46.19 44.20 1xsa s LEU 33 CO 0.09 0.06 -0.22 -0.76 0.23 0.00 0.00 176.35 175.75 1xsa s LEU 34 N -3.21 2.27 -0.56 1.79 1.43 0.19 -2.66 118.68 117.94 1xsa s LEU 34 Ca 0.28 -0.39 -0.10 0.00 -1.03 0.00 0.00 54.13 52.89 1xsa s LEU 34 Cb -0.08 -1.42 0.14 0.00 0.03 0.00 0.00 46.19 44.87 1xsa s LEU 34 CO 0.18 0.31 0.44 -1.58 0.23 0.00 0.00 176.35 175.94 1xsa s GLN 35 N -0.54 2.72 0.31 1.70 0.74 0.15 -0.44 119.66 124.30 1xsa s GLN 35 Ca 0.07 -1.98 -0.29 0.00 0.05 0.00 0.00 55.36 53.21 1xsa s GLN 35 Cb -0.11 -4.02 -0.13 0.00 1.10 0.00 0.00 33.01 29.85 1xsa s GLN 35 CO 0.00 -1.22 1.29 0.00 -0.55 0.00 0.00 175.29 174.81 1xsa n ALA 36 N 4.59 1.05 0.20 1.58 0.00 -1.05 -3.45 120.51 123.44 1xsa n ALA 36 Ca -0.03 0.38 0.11 0.00 0.00 0.00 0.00 53.44 53.91 1xsa n ALA 36 Cb 0.41 -2.23 -0.00 0.00 0.00 0.00 0.00 19.45 17.63 1xsa n ALA 36 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1xsa n SER 37 N 1.22 0.68 -4.52 0.00 2.88 -1.26 -3.63 113.62 109.00 1xsa n SER 37 Ca 0.07 0.18 -0.40 0.00 -1.33 0.00 0.00 58.87 57.39 1xsa n SER 37 Cb 0.34 0.68 -0.11 0.00 -0.75 0.00 0.00 64.21 64.38 1xsa n SER 37 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1xsa s ASP 38 N -4.92 6.05 0.00 -3.46 2.15 -1.26 -4.72 116.67 110.50 1xsa s ASP 38 Ca -0.00 -0.46 0.00 0.00 0.43 0.00 0.00 52.55 52.52 1xsa s ASP 38 Cb 0.11 -2.13 0.00 0.00 -0.30 0.00 0.00 42.92 40.60 1xsa s ASP 38 CO 0.80 -0.25 0.00 0.61 -0.17 0.00 0.00 175.17 176.16 1xsa n GLY 39 N 5.10 1.01 0.00 2.66 0.00 -1.26 -4.74 105.19 107.95 1xsa n GLY 39 Ca -0.13 -0.63 0.00 0.00 0.00 0.00 0.00 46.02 45.27 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 0.14 -2.08 -0.61 -6.64 -1.26 -5.04 119.36 103.87 1xsa n ILE 40 Ca 0.00 -0.33 -0.03 0.00 -1.77 0.00 0.00 62.75 60.62 1xsa n ILE 40 Cb 0.00 1.29 0.01 0.00 -1.44 0.00 0.00 39.64 39.50 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 -0.07 -0.92 -4.11 4.28 8.25 -1.24 -5.06 115.22 116.35 1xsa n HIS 41 Ca 0.00 0.33 -0.27 0.00 -0.26 0.00 0.00 57.72 57.53 1xsa n HIS 41 Cb 0.19 -2.81 -0.06 0.00 1.12 0.00 0.00 29.99 28.43 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 -3.08 3.07 -0.10 4.41 -3.43 -1.26 -4.88 115.29 110.01 1xsa s HIS 42 Ca 0.10 -0.04 -0.11 0.00 -0.80 0.00 0.00 55.06 54.21 1xsa s HIS 42 Cb -0.01 -1.48 -0.05 0.00 -1.43 0.00 0.00 32.58 29.61 1xsa s HIS 42 CO 0.26 0.52 0.24 -1.58 -2.00 0.00 0.00 174.74 172.17 1xsa s TRP 43 N -1.71 3.59 -0.18 0.38 0.52 -1.26 -2.52 118.94 117.77 1xsa s TRP 43 Ca 0.30 0.64 -0.29 0.00 0.02 0.00 0.00 56.10 56.77 1xsa s TRP 43 Cb -0.10 -2.13 0.12 0.00 -1.15 0.00 0.00 33.47 30.22 1xsa s TRP 43 CO 0.22 0.58 0.98 -0.08 0.02 0.00 0.00 176.95 178.67 1xsa s THR 44 N -0.64 0.00 0.81 2.01 -1.32 0.41 -4.53 115.64 112.38 1xsa s THR 44 Ca 0.17 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.54 1xsa s THR 44 Cb -0.13 -1.00 0.08 0.00 -1.51 0.00 0.00 72.50 69.93 1xsa s THR 44 CO 0.06 0.00 1.09 -2.16 -2.21 0.00 0.00 174.62 171.40 1xsa s PRO 45 N -0.86 1.99 -0.78 7.08 0.04 -1.26 0.56 135.00 141.77 1xsa s PRO 45 Ca -0.01 0.94 -0.23 0.00 0.04 0.00 0.00 61.00 61.73 1xsa s PRO 45 Cb -0.01 -1.88 -0.17 0.00 0.04 0.00 0.00 34.50 32.47 1xsa s PRO 45 CO 0.01 -1.76 2.40 -2.30 0.04 0.00 0.00 177.00 175.38 1xsa n PRO 46 N -3.57 0.50 -4.00 0.56 -0.02 -1.26 -4.81 135.00 122.40 1xsa n PRO 46 Ca 0.08 -0.38 -0.14 0.00 -2.02 0.00 0.00 63.50 61.04 1xsa n PRO 46 Cb 0.54 -2.85 -0.14 0.00 -0.02 0.00 0.00 33.50 31.03 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 8.39 0.19 0.12 -0.52 -2.85 -1.26 -2.84 119.74 120.98 1xsa s LYS 47 Ca 1.07 -0.10 0.01 0.00 -1.00 0.00 0.00 55.97 55.95 1xsa s LYS 47 Cb -0.41 -0.18 -0.04 0.00 -2.06 0.00 0.00 37.83 35.14 1xsa s LYS 47 CO 0.27 0.05 -0.02 0.20 0.10 0.00 0.00 175.35 175.95 1xsa s GLY 48 N -0.11 0.92 0.97 0.59 0.00 -0.97 -4.94 107.32 103.77 1xsa s GLY 48 Ca 0.00 -1.43 -0.12 0.00 0.00 0.00 0.00 44.72 43.18 1xsa s GLY 48 CO -0.00 -1.45 1.09 -1.58 0.00 0.00 0.00 173.10 171.16 1xsa s HIS 49 N -3.74 1.95 -0.18 1.90 2.46 -1.26 -1.57 115.29 114.85 1xsa s HIS 49 Ca 0.17 1.33 -0.15 0.00 0.47 0.00 0.00 55.06 56.89 1xsa s HIS 49 Cb 0.06 -3.18 -0.04 0.00 -0.13 0.00 0.00 32.58 29.29 1xsa s HIS 49 CO -0.02 -2.84 0.34 0.54 -2.47 0.00 0.00 174.74 170.30 1xsa s VAL 50 N -2.77 5.25 0.30 0.89 0.11 -0.87 -4.73 120.40 118.58 1xsa s VAL 50 Ca 0.65 0.62 0.05 0.00 -2.93 0.00 0.00 61.98 60.37 1xsa s VAL 50 Cb -0.21 -3.68 -0.02 0.00 -1.53 0.00 0.00 36.38 30.94 1xsa s VAL 50 CO 0.59 0.31 0.44 -1.61 -3.33 0.00 0.00 175.10 171.51 1xsa s GLU 51 N 0.94 3.31 0.00 1.54 2.02 -1.26 -4.78 118.70 120.47 1xsa s GLU 51 Ca 0.18 -0.77 0.03 0.00 0.02 0.00 0.00 54.97 54.42 1xsa s GLU 51 Cb -0.14 -2.82 0.20 0.00 0.10 0.00 0.00 34.13 31.47 1xsa s GLU 51 CO 0.06 0.22 0.55 -0.35 0.02 0.00 0.00 175.26 175.76 1xsa n PRO 52 N -1.58 0.17 -0.00 0.39 -0.04 -1.26 -1.90 135.00 130.77 1xsa n PRO 52 Ca -0.05 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.42 1xsa n PRO 52 Cb 0.57 -1.30 -0.01 0.00 -0.04 0.00 0.00 33.50 32.72 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 -0.53 -0.05 3.85 0.55 0.00 -1.26 -5.03 105.19 102.72 1xsa n GLY 53 Ca 0.02 -0.03 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.07 3.13 0.80 1.61 -1.05 -0.80 -5.09 118.70 115.24 1xsa s GLU 54 Ca -0.00 -0.67 -0.06 0.00 -0.15 0.00 0.00 54.97 54.08 1xsa s GLU 54 Cb 0.01 -2.82 0.15 0.00 -0.44 0.00 0.00 34.13 31.02 1xsa s GLU 54 CO 0.05 0.54 1.10 0.34 0.95 0.00 0.00 175.26 178.24 1xsa s ASP 55 N -2.85 3.97 0.05 0.83 3.68 -1.26 -4.41 116.67 116.68 1xsa s ASP 55 Ca 0.32 -0.11 -0.35 0.00 2.13 0.00 0.00 52.55 54.55 1xsa s ASP 55 Cb -0.11 -0.18 -0.19 0.00 -1.45 0.00 0.00 42.92 40.98 1xsa s ASP 55 CO 0.25 -2.14 1.49 0.44 0.13 0.00 0.00 175.17 175.35 1xsa h ASP 56 N -0.90 -1.02 -0.28 -0.34 3.32 -1.98 0.76 116.42 115.98 1xsa h ASP 56 Ca -0.39 0.03 -0.16 0.00 0.02 0.00 0.00 57.03 56.52 1xsa h ASP 56 Cb 1.26 0.26 -0.00 0.00 0.22 0.00 0.00 39.33 41.07 1xsa h ASP 56 CO 0.41 -0.69 -0.46 0.25 -1.72 0.00 0.00 179.24 177.02 1xsa h LEU 57 N -1.26 0.89 -1.54 1.55 5.85 -1.96 -2.39 115.31 116.45 1xsa h LEU 57 Ca -0.12 -0.52 0.11 0.00 0.84 0.00 0.00 57.88 58.18 1xsa h LEU 57 Cb 0.92 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.65 1xsa h LEU 57 CO 0.20 1.24 0.45 -0.33 -0.34 0.00 0.00 178.44 179.66 1xsa h GLU 58 N 0.57 0.49 -0.59 1.25 4.39 -1.92 0.60 114.58 119.37 1xsa h GLU 58 Ca 0.02 -0.03 -0.05 0.00 0.34 0.00 0.00 59.36 59.65 1xsa h GLU 58 Cb 1.06 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 29.58 1xsa h GLU 58 CO 0.10 0.32 0.18 1.15 -1.16 0.00 0.00 179.01 179.61 1xsa h THR 59 N 0.50 1.24 -0.24 1.13 2.02 0.97 1.52 112.91 120.06 1xsa h THR 59 Ca 0.32 -0.83 -0.02 0.00 0.77 0.00 0.00 66.41 66.65 1xsa h THR 59 Cb 0.56 0.67 -0.01 0.00 -1.74 0.00 0.00 68.15 67.63 1xsa h THR 59 CO -0.10 0.31 0.07 0.00 0.37 0.00 0.00 175.52 176.17 1xsa h ALA 60 N 1.05 0.31 -0.36 6.16 0.00 0.33 0.83 119.26 127.58 1xsa h ALA 60 Ca 0.19 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 1xsa h ALA 60 Cb 0.29 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 1xsa h ALA 60 CO -0.01 -0.05 0.05 -0.07 0.00 0.00 0.00 179.25 179.17 1xsa h LEU 61 N 0.22 0.50 -0.04 0.00 3.38 0.40 0.51 115.31 120.28 1xsa h LEU 61 Ca 0.08 -0.08 -0.00 0.00 0.09 0.00 0.00 57.88 57.96 1xsa h LEU 61 Cb 0.24 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 40.86 1xsa h LEU 61 CO -0.00 0.54 0.02 -0.09 0.09 0.00 0.00 178.44 178.99 1xsa h ARG 62 N 0.53 0.06 -0.07 1.13 2.43 0.30 -2.25 114.38 116.50 1xsa h ARG 62 Ca 0.12 -0.01 -0.15 0.00 -0.81 0.00 0.00 59.98 59.13 1xsa h ARG 62 Cb 0.26 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.79 1xsa h ARG 62 CO 0.00 0.17 -0.63 0.00 -1.51 0.00 0.00 179.97 178.01 1xsa h ALA 63 N 0.88 0.79 -0.26 2.80 0.00 -0.44 -1.40 119.26 121.64 1xsa h ALA 63 Ca 0.01 -0.56 0.05 0.00 0.00 0.00 0.00 54.91 54.42 1xsa h ALA 63 Cb 0.14 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 17.79 1xsa h ALA 63 CO -0.00 0.74 -0.08 1.15 0.00 0.00 0.00 179.25 181.07 1xsa h THR 64 N 0.20 0.72 0.02 0.00 2.02 0.28 2.00 112.91 118.15 1xsa h THR 64 Ca -0.01 0.00 -0.22 0.00 0.77 0.00 0.00 66.41 66.95 1xsa h THR 64 Cb 1.15 0.72 -0.00 0.00 -1.74 0.00 0.00 68.15 68.28 1xsa h THR 64 CO 0.10 0.00 -0.97 0.06 0.37 0.00 0.00 175.52 175.08 1xsa h GLN 65 N -0.02 0.30 0.00 6.66 3.07 -0.43 -2.20 115.11 122.49 1xsa h GLN 65 Ca 0.13 -0.35 -0.01 0.00 0.09 0.00 0.00 58.65 58.51 1xsa h GLN 65 Cb 0.21 0.11 -0.00 0.00 0.08 0.00 0.00 27.48 27.87 1xsa h GLN 65 CO -0.27 1.06 -0.06 0.93 0.09 0.00 0.00 178.83 180.58 1xsa h GLU 66 N 0.15 0.00 -0.16 0.06 5.08 -0.63 0.16 114.58 119.25 1xsa h GLU 66 Ca -0.07 0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 58.18 1xsa h GLU 66 Cb 1.62 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.85 1xsa h GLU 66 CO 0.16 0.57 -0.38 0.93 -1.00 0.00 0.00 179.01 179.29 1xsa h GLU 67 N -1.00 0.35 0.00 2.33 5.08 0.30 -1.41 114.58 120.23 1xsa h GLU 67 Ca -0.01 -0.16 -0.03 0.00 -1.00 0.00 0.00 59.36 58.16 1xsa h GLU 67 Cb 0.60 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.83 1xsa h GLU 67 CO -0.01 0.68 -1.34 0.00 -1.00 0.00 0.00 179.01 177.34 1xsa n ALA 68 N -2.48 2.16 -0.30 3.43 0.00 -1.02 -4.33 120.51 117.96 1xsa n ALA 68 Ca -0.01 -0.22 0.00 0.00 0.00 0.00 0.00 53.44 53.20 1xsa n ALA 68 Cb 0.47 -0.15 0.00 0.00 0.00 0.00 0.00 19.45 19.77 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 2.23 0.82 3.56 0.00 0.00 0.34 0.17 105.19 112.32 1xsa n GLY 69 Ca -0.03 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.62 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 -2.08 4.81 0.49 -0.61 1.01 -0.87 -4.18 121.20 119.78 1xsa s ILE 70 Ca 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 60.65 60.59 1xsa s ILE 70 Cb 0.00 -3.24 -0.03 0.00 0.01 0.00 0.00 42.46 39.20 1xsa s ILE 70 CO 0.00 0.35 0.79 -1.83 0.00 0.00 0.00 174.94 174.25 1xsa s GLU 71 N 1.26 3.46 0.50 2.79 -1.05 -1.26 -0.92 118.70 123.46 1xsa s GLU 71 Ca 0.06 0.13 0.23 0.00 -0.15 0.00 0.00 54.97 55.24 1xsa s GLU 71 Cb -0.14 -2.38 1.30 0.00 -0.44 0.00 0.00 34.13 32.46 1xsa s GLU 71 CO 0.05 -0.25 2.04 0.00 0.95 0.00 0.00 175.26 178.05 1xsa h ALA 72 N 0.21 1.40 -0.75 -0.84 0.00 -1.88 -2.26 119.26 115.13 1xsa h ALA 72 Ca -0.47 -0.13 0.14 0.00 0.00 0.00 0.00 54.91 54.44 1xsa h ALA 72 Cb 1.21 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.93 1xsa h ALA 72 CO 0.61 0.18 0.50 0.78 0.00 0.00 0.00 179.25 181.33 1xsa h GLY 73 N 0.77 0.77 -2.03 0.00 0.00 -2.01 0.17 103.07 100.74 1xsa h GLY 73 Ca -0.00 -0.20 0.00 0.00 0.00 0.00 0.00 47.33 47.13 1xsa h GLY 73 CO 0.02 0.08 0.00 0.61 0.00 0.00 0.00 176.54 177.25 1xsa n GLN 74 N -4.49 2.38 -4.40 4.80 10.64 -0.86 -4.92 117.38 120.52 1xsa n GLN 74 Ca 0.14 -2.06 -0.30 0.00 -1.83 0.00 0.00 57.00 52.96 1xsa n GLN 74 Cb 0.48 -1.49 -0.12 0.00 -0.86 0.00 0.00 30.24 28.25 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 -1.66 2.57 -0.24 2.61 1.43 0.58 -2.88 118.68 121.09 1xsa s LEU 75 Ca 0.35 -0.59 -0.02 0.00 -1.03 0.00 0.00 54.13 52.85 1xsa s LEU 75 Cb 0.22 -1.45 0.02 0.00 0.03 0.00 0.00 46.19 45.01 1xsa s LEU 75 CO 0.31 0.19 -0.07 -0.89 0.23 0.00 0.00 176.35 176.12 1xsa s THR 76 N -1.08 2.85 -0.94 5.49 2.01 -0.92 -4.83 115.64 118.21 1xsa s THR 76 Ca 0.16 -0.99 -0.24 0.00 0.31 0.00 0.00 61.69 60.93 1xsa s THR 76 Cb -0.10 -2.42 -0.04 0.00 0.01 0.00 0.00 72.50 69.94 1xsa s THR 76 CO 0.08 0.24 1.90 -0.63 -0.69 0.00 0.00 174.62 175.52 1xsa s ILE 77 N 1.33 3.51 0.37 1.82 -1.09 -1.26 -2.72 121.20 123.16 1xsa s ILE 77 Ca 0.01 -0.48 0.15 0.00 -2.23 0.00 0.00 60.65 58.11 1xsa s ILE 77 Cb -0.16 -4.17 0.37 0.00 -1.58 0.00 0.00 42.46 36.92 1xsa s ILE 77 CO -0.05 -1.05 1.77 0.40 -1.23 0.00 0.00 174.94 174.78 1xsa h ILE 78 N 7.09 0.55 0.00 2.92 5.03 -1.63 -3.45 117.51 128.02 1xsa h ILE 78 Ca 0.12 -0.16 0.00 0.00 -0.12 0.00 0.00 64.86 64.70 1xsa h ILE 78 Cb 1.00 0.04 0.00 0.00 -3.03 0.00 0.00 36.82 34.83 1xsa h ILE 78 CO 1.23 0.09 0.00 1.21 -0.68 0.00 0.00 178.15 180.00 1xsa n GLU 79 N -4.69 0.00 0.00 2.37 2.13 -1.22 -4.80 120.64 114.44 1xsa n GLU 79 Ca 0.25 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.07 1xsa n GLU 79 Cb 0.81 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.52 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 0.24 3.47 8.31 0.00 -1.26 -4.41 105.19 111.54 1xsa n GLY 80 Ca 0.00 -0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 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 3.14 -0.25 1.61 2.19 -1.26 -5.03 117.98 118.38 1xsa s PHE 81 Ca 0.00 -0.39 -0.03 0.00 0.33 0.00 0.00 56.93 56.85 1xsa s PHE 81 Cb 0.00 -2.31 0.14 0.00 -1.31 0.00 0.00 43.02 39.54 1xsa s PHE 81 CO 0.00 -0.36 0.40 0.21 1.83 0.00 0.00 175.22 177.29 1xsa s LYS 82 N 1.64 0.37 0.17 10.12 2.36 -1.26 -3.91 119.74 129.22 1xsa s LYS 82 Ca 0.06 0.58 -0.05 0.00 -2.55 0.00 0.00 55.97 54.01 1xsa s LYS 82 Cb -0.16 -0.39 -0.03 0.00 -1.05 0.00 0.00 37.83 36.21 1xsa s LYS 82 CO 0.06 -0.64 0.19 1.03 1.55 0.00 0.00 175.35 177.54 1xsa s ARG 83 N 2.57 1.14 -0.62 4.03 1.81 -1.25 -5.01 118.95 121.63 1xsa s ARG 83 Ca 0.13 -1.39 -0.23 0.00 -1.72 0.00 0.00 55.73 52.52 1xsa s ARG 83 Cb -0.15 0.32 0.06 0.00 -0.45 0.00 0.00 34.95 34.72 1xsa s ARG 83 CO -0.16 -0.39 0.97 -1.21 -0.68 0.00 0.00 175.30 173.83 1xsa s GLU 84 N -4.05 3.20 0.08 3.54 8.01 -1.26 -2.61 118.70 125.61 1xsa s GLU 84 Ca 0.26 -0.56 -0.31 0.00 0.01 0.00 0.00 54.97 54.37 1xsa s GLU 84 Cb 0.05 -4.15 -0.06 0.00 -4.31 0.00 0.00 34.13 25.66 1xsa s GLU 84 CO 0.05 -1.69 1.24 -1.17 0.01 0.00 0.00 175.26 173.70 1xsa s LEU 85 N 4.09 4.37 -0.08 1.80 2.96 5.26 -4.67 118.68 132.41 1xsa s LEU 85 Ca 0.26 2.09 0.01 0.00 -0.22 0.00 0.00 54.13 56.27 1xsa s LEU 85 Cb -0.15 -3.58 0.02 0.00 0.50 0.00 0.00 46.19 42.98 1xsa s LEU 85 CO 0.14 -0.51 -0.09 0.20 -1.32 0.00 0.00 176.35 174.77 1xsa s ASN 86 N 1.05 1.78 0.10 3.68 0.02 -1.26 0.29 114.94 120.59 1xsa s ASN 86 Ca 0.60 -0.27 -0.08 0.00 -1.02 0.00 0.00 52.86 52.10 1xsa s ASN 86 Cb -0.31 -0.76 -0.01 0.00 0.02 0.00 0.00 41.25 40.19 1xsa s ASN 86 CO 0.30 -0.04 0.18 -0.72 0.02 0.00 0.00 177.10 176.83 1xsa s TYR 87 N 1.10 0.26 -0.88 2.20 -0.85 -1.25 -4.92 117.35 113.01 1xsa s TYR 87 Ca -0.07 -0.69 0.14 0.00 -0.52 0.00 0.00 57.07 55.93 1xsa s TYR 87 Cb -0.14 -0.11 -0.10 0.00 0.38 0.00 0.00 41.96 41.99 1xsa s TYR 87 CO -0.01 -0.56 0.65 1.33 -1.52 0.00 0.00 175.55 175.44 1xsa n VAL 88 N -0.07 0.00 0.00 -3.49 0.24 -1.26 -3.69 118.33 110.06 1xsa n VAL 88 Ca -0.13 -0.24 0.00 0.00 -2.04 0.00 0.00 64.34 61.93 1xsa n VAL 88 Cb 0.62 1.06 0.00 0.00 -1.47 0.00 0.00 33.84 34.05 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 -0.91 0.00 -2.22 2.33 0.00 -1.26 0.32 120.51 118.78 1xsa n ALA 89 Ca 0.04 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.08 1xsa n ALA 89 Cb 0.24 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.72 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 3.78 -3.48 0.00 1.74 -1.26 -4.76 116.66 112.68 1xsa n ARG 90 Ca 0.00 -3.99 -0.21 0.00 -0.77 0.00 0.00 57.85 52.88 1xsa n ARG 90 Cb 0.00 -2.34 0.07 0.00 -1.02 0.00 0.00 32.46 29.17 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 -0.36 -5.51 -3.71 0.55 5.03 0.96 -4.96 115.26 107.28 1xsa n ASN 91 Ca 0.51 -0.51 -0.28 0.00 0.87 0.00 0.00 54.58 55.18 1xsa n ASN 91 Cb 0.25 -4.68 -0.11 0.00 -1.02 0.00 0.00 39.78 34.22 1xsa n ASN 91 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72 1xsa n LYS 92 N -4.55 1.40 0.00 3.52 4.76 0.22 -4.93 118.16 118.58 1xsa n LYS 92 Ca -0.03 -4.11 0.00 0.00 -2.87 0.00 0.00 58.31 51.30 1xsa n LYS 92 Cb 0.57 -2.09 0.00 0.00 -1.84 0.00 0.00 35.03 31.67 1xsa n LYS 92 CO 0.00 0.00 0.00 -2.30 -1.37 0.00 0.00 177.40 173.73 1xsa n PRO 93 N 2.10 0.00 -0.82 1.97 -0.02 -1.24 -3.98 135.00 133.00 1xsa n PRO 93 Ca 0.23 0.14 -0.27 0.00 -2.02 0.00 0.00 63.50 61.58 1xsa n PRO 93 Cb 0.39 -1.53 0.02 0.00 -0.02 0.00 0.00 33.50 32.36 1xsa n PRO 93 CO 0.00 0.00 0.00 0.36 1.98 0.00 0.00 175.50 177.84 1xsa n LYS 94 N -1.07 0.00 -3.52 -0.52 2.85 -1.26 -4.49 118.16 110.14 1xsa n LYS 94 Ca 0.00 0.00 -0.32 0.00 -1.05 0.00 0.00 58.31 56.94 1xsa n LYS 94 Cb 0.03 -0.73 -0.05 0.00 -0.65 0.00 0.00 35.03 33.64 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 -1.45 5.04 -0.02 0.58 2.01 0.20 -3.97 115.64 118.02 1xsa s THR 95 Ca 0.36 0.25 0.01 0.00 0.31 0.00 0.00 61.69 62.63 1xsa s THR 95 Cb -0.26 -3.63 0.01 0.00 0.01 0.00 0.00 72.50 68.63 1xsa s THR 95 CO 0.54 -0.04 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.69 1xsa s VAL 96 N -1.76 0.45 -0.11 3.82 1.01 0.84 0.43 120.40 125.07 1xsa s VAL 96 Ca 0.44 -0.18 -0.01 0.00 0.00 0.00 0.00 61.98 62.24 1xsa s VAL 96 Cb -0.12 -0.42 -0.03 0.00 0.00 0.00 0.00 36.38 35.82 1xsa s VAL 96 CO 0.23 0.16 -0.07 -0.63 0.00 0.00 0.00 175.10 174.79 1xsa s ILE 97 N 0.26 3.65 -0.13 2.22 1.01 0.18 0.89 121.20 129.27 1xsa s ILE 97 Ca -0.03 -0.47 0.03 0.00 0.00 0.00 0.00 60.65 60.18 1xsa s ILE 97 Cb -0.07 -2.53 0.00 0.00 0.01 0.00 0.00 42.46 39.87 1xsa s ILE 97 CO -0.00 0.55 -0.22 -0.31 0.00 0.00 0.00 174.94 174.96 1xsa s TYR 98 N -0.21 2.64 0.26 3.97 1.51 -1.07 0.16 117.35 124.60 1xsa s TYR 98 Ca 0.03 -1.20 0.10 0.00 -1.01 0.00 0.00 57.07 54.99 1xsa s TYR 98 Cb -0.13 -1.78 -0.04 0.00 -0.11 0.00 0.00 41.96 39.89 1xsa s TYR 98 CO 0.03 -0.52 -0.04 -1.58 -1.11 0.00 0.00 175.55 172.33 1xsa s TRP 99 N 0.63 2.64 0.04 2.71 0.51 -0.87 -3.90 118.94 120.69 1xsa s TRP 99 Ca -0.11 -0.24 -0.20 0.00 -2.12 0.00 0.00 56.10 53.43 1xsa s TRP 99 Cb -0.16 -1.18 -0.06 0.00 -0.81 0.00 0.00 33.47 31.26 1xsa s TRP 99 CO 0.02 0.62 0.57 -0.51 -0.51 0.00 0.00 176.95 177.15 1xsa s LEU 100 N -3.57 4.48 -0.01 2.99 1.43 -1.25 0.36 118.68 123.11 1xsa s LEU 100 Ca 0.31 1.20 -0.07 0.00 -1.03 0.00 0.00 54.13 54.54 1xsa s LEU 100 Cb -0.06 -2.89 0.01 0.00 0.03 0.00 0.00 46.19 43.27 1xsa s LEU 100 CO 0.19 0.20 0.15 0.00 0.23 0.00 0.00 176.35 177.12 1xsa s ALA 101 N -0.70 -0.35 -0.01 4.21 0.00 -0.87 -1.52 121.76 122.51 1xsa s ALA 101 Ca 0.30 0.02 0.05 0.00 0.00 0.00 0.00 51.96 52.33 1xsa s ALA 101 Cb -0.19 0.01 -0.01 0.00 0.00 0.00 0.00 23.12 22.93 1xsa s ALA 101 CO 0.18 -0.18 -0.17 -2.00 0.00 0.00 0.00 175.76 173.59 1xsa s GLU 102 N -1.02 1.37 -0.45 0.00 2.12 -1.10 -2.26 118.70 117.36 1xsa s GLU 102 Ca -0.11 -0.60 -0.19 0.00 0.36 0.00 0.00 54.97 54.43 1xsa s GLU 102 Cb -0.06 -1.32 0.03 0.00 0.26 0.00 0.00 34.13 33.04 1xsa s GLU 102 CO 0.01 0.36 0.57 0.14 -0.54 0.00 0.00 175.26 175.81 1xsa s VAL 103 N -0.38 4.92 -1.10 3.70 -7.23 -1.21 -2.17 120.40 116.92 1xsa s VAL 103 Ca 0.06 -0.18 0.11 0.00 -1.81 0.00 0.00 61.98 60.16 1xsa s VAL 103 Cb -0.07 -4.18 0.11 0.00 0.56 0.00 0.00 36.38 32.81 1xsa s VAL 103 CO -0.01 -0.60 1.32 2.29 -0.31 0.00 0.00 175.10 177.80 1xsa n LYS 104 N 6.04 0.04 -3.30 4.82 0.00 -1.14 -4.11 118.16 120.50 1xsa n LYS 104 Ca -0.05 0.28 -0.46 0.00 -0.00 0.00 0.00 58.31 58.09 1xsa n LYS 104 Cb 0.47 -1.50 -0.05 0.00 -0.00 0.00 0.00 35.03 33.96 1xsa n LYS 104 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1xsa s ASP 105 N -2.90 6.27 0.51 -5.58 -0.00 -1.26 -4.89 116.67 108.83 1xsa s ASP 105 Ca 0.06 -1.90 0.22 0.00 -0.00 0.00 0.00 52.55 50.94 1xsa s ASP 105 Cb 0.07 -2.22 1.32 0.00 -0.00 0.00 0.00 42.92 42.09 1xsa s ASP 105 CO 0.19 -0.84 2.02 0.22 -0.00 0.00 0.00 175.17 176.76 1xsa h TYR 106 N 8.75 0.07 -0.67 4.23 5.03 -1.98 0.29 116.97 132.68 1xsa h TYR 106 Ca -0.24 0.00 -0.17 0.00 2.58 0.00 0.00 58.73 60.90 1xsa h TYR 106 Cb 1.09 -0.02 -0.10 0.00 1.55 0.00 0.00 36.73 39.25 1xsa h TYR 106 CO 0.78 0.03 0.20 -0.40 -1.32 0.00 0.00 178.16 177.45 1xsa n ASP 107 N -4.42 4.85 -4.30 -2.11 3.85 -1.26 -5.01 116.55 108.15 1xsa n ASP 107 Ca 0.08 -3.19 -0.40 0.00 -0.71 0.00 0.00 54.79 50.56 1xsa n ASP 107 Cb 0.48 -0.72 0.01 0.00 -1.35 0.00 0.00 41.12 39.54 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 -0.10 0.56 -3.19 2.12 3.14 0.10 -4.83 118.33 116.14 1xsa n VAL 108 Ca 0.38 -0.50 -0.43 0.00 -2.96 0.00 0.00 64.34 60.82 1xsa n VAL 108 Cb 1.32 -0.10 -0.07 0.00 -1.06 0.00 0.00 33.84 33.93 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 -1.14 3.17 -0.96 1.45 2.56 -1.26 -4.99 118.70 117.53 1xsa s GLU 109 Ca 0.59 -0.66 -0.24 0.00 0.00 0.00 0.00 54.97 54.67 1xsa s GLU 109 Cb -0.55 -4.00 0.03 0.00 2.00 0.00 0.00 34.13 31.61 1xsa s GLU 109 CO 0.63 -1.02 1.49 0.42 -0.56 0.00 0.00 175.26 176.22 1xsa s ILE 110 N 2.53 3.83 -0.25 -3.70 -1.09 -1.26 -4.43 121.20 116.82 1xsa s ILE 110 Ca 0.17 -0.54 -0.13 0.00 -2.23 0.00 0.00 60.65 57.92 1xsa s ILE 110 Cb -0.17 -4.90 -0.04 0.00 -1.58 0.00 0.00 42.46 35.77 1xsa s ILE 110 CO 0.15 -1.80 0.30 -0.13 -1.23 0.00 0.00 174.94 172.24 1xsa s ARG 111 N 5.35 4.04 -0.44 2.79 0.52 0.45 -4.84 118.95 126.83 1xsa s ARG 111 Ca 0.48 -0.06 -0.16 0.00 -0.52 0.00 0.00 55.73 55.47 1xsa s ARG 111 Cb -0.02 -3.61 0.04 0.00 0.52 0.00 0.00 34.95 31.87 1xsa s ARG 111 CO -0.05 -0.15 0.39 -0.51 0.02 0.00 0.00 175.30 175.00 1xsa s LEU 112 N 1.68 5.17 0.89 2.53 1.43 -1.24 0.13 118.68 129.27 1xsa s LEU 112 Ca 0.13 -0.96 -0.12 0.00 -1.03 0.00 0.00 54.13 52.16 1xsa s LEU 112 Cb -0.15 -2.25 0.13 0.00 0.03 0.00 0.00 46.19 43.94 1xsa s LEU 112 CO 0.09 -0.58 1.10 -0.44 0.23 0.00 0.00 176.35 176.75 1xsa s SER 113 N 2.05 3.57 -0.95 2.29 0.01 -0.53 -4.69 113.70 115.45 1xsa s SER 113 Ca 0.08 1.39 -0.21 0.00 1.31 0.00 0.00 55.95 58.51 1xsa s SER 113 Cb -0.20 -2.07 -0.25 0.00 0.21 0.00 0.00 66.02 63.71 1xsa s SER 113 CO 0.10 -2.57 2.36 1.57 0.41 0.00 0.00 173.24 175.12 1xsa n HIS 114 N -3.83 0.33 0.00 2.43 -0.00 -1.26 -3.00 115.22 109.89 1xsa n HIS 114 Ca 0.07 0.22 0.00 0.00 0.46 0.00 0.00 57.72 58.47 1xsa n HIS 114 Cb 0.56 -1.57 0.00 0.00 -0.12 0.00 0.00 29.99 28.86 1xsa n HIS 114 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89 1xsa n GLU 115 N 6.97 0.00 -5.03 1.57 2.13 -1.26 -5.06 120.64 119.96 1xsa n GLU 115 Ca 0.63 0.00 -0.32 0.00 0.66 0.00 0.00 57.16 58.14 1xsa n GLU 115 Cb 0.07 0.00 -0.14 0.00 0.27 0.00 0.00 31.44 31.64 1xsa n GLU 115 CO 0.00 0.00 0.00 -1.01 -0.41 0.00 0.00 177.13 175.71 1xsa s HIS 116 N 0.00 2.53 -0.04 4.31 3.76 -1.16 -4.17 115.29 120.51 1xsa s HIS 116 Ca 0.00 -0.29 0.06 0.00 -0.15 0.00 0.00 55.06 54.68 1xsa s HIS 116 Cb 0.00 -1.55 0.10 0.00 1.11 0.00 0.00 32.58 32.23 1xsa s HIS 116 CO 0.00 0.10 1.00 0.94 -0.85 0.00 0.00 174.74 175.94 1xsa n GLN 117 N 2.26 1.98 -3.77 1.40 7.27 -1.25 -4.60 117.38 120.67 1xsa n GLN 117 Ca -0.17 -1.73 -0.13 0.00 0.07 0.00 0.00 57.00 55.04 1xsa n GLN 117 Cb 0.52 -1.09 -0.14 0.00 2.41 0.00 0.00 30.24 31.94 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 -1.47 -0.33 -0.16 1.69 0.00 -1.22 -4.98 121.76 115.29 1xsa s ALA 118 Ca 0.11 0.62 -0.16 0.00 0.00 0.00 0.00 51.96 52.53 1xsa s ALA 118 Cb 0.09 -0.40 0.04 0.00 0.00 0.00 0.00 23.12 22.85 1xsa s ALA 118 CO 0.01 -0.13 0.44 1.52 0.00 0.00 0.00 175.76 177.60 1xsa s TYR 119 N 0.81 -0.47 0.02 0.00 1.13 -1.26 -0.68 117.35 116.90 1xsa s TYR 119 Ca -0.06 1.14 -0.08 0.00 -1.41 0.00 0.00 57.07 56.66 1xsa s TYR 119 Cb -0.08 0.17 -0.00 0.00 -1.10 0.00 0.00 41.96 40.95 1xsa s TYR 119 CO -0.04 -0.25 0.15 1.03 -2.51 0.00 0.00 175.55 173.93 1xsa s ARG 120 N 0.12 0.58 -0.39 -3.49 0.52 -1.09 -5.00 118.95 110.20 1xsa s ARG 120 Ca -0.01 -0.55 -0.11 0.00 -0.52 0.00 0.00 55.73 54.54 1xsa s ARG 120 Cb -0.03 0.24 0.04 0.00 0.52 0.00 0.00 34.95 35.72 1xsa s ARG 120 CO 0.01 -0.15 0.23 -1.58 0.02 0.00 0.00 175.30 173.83 1xsa s TRP 121 N -2.03 3.26 0.34 -0.53 0.52 -1.26 -2.87 118.94 116.37 1xsa s TRP 121 Ca -0.10 -1.09 0.03 0.00 0.02 0.00 0.00 56.10 54.97 1xsa s TRP 121 Cb -0.04 -2.60 -0.05 0.00 -1.15 0.00 0.00 33.47 29.63 1xsa s TRP 121 CO -0.01 -0.71 0.09 -0.51 0.02 0.00 0.00 176.95 175.84 1xsa s LEU 122 N 1.53 1.99 0.00 2.99 1.02 -0.53 -4.85 118.68 120.84 1xsa s LEU 122 Ca 0.02 -1.49 -0.12 0.00 0.02 0.00 0.00 54.13 52.56 1xsa s LEU 122 Cb -0.20 -0.19 0.21 0.00 0.02 0.00 0.00 46.19 46.03 1xsa s LEU 122 CO 0.06 -0.76 1.26 0.61 0.02 0.00 0.00 176.35 177.54 1xsa n GLY 123 N -0.72 -0.94 0.16 -3.19 0.00 -1.26 0.36 105.19 99.60 1xsa n GLY 123 Ca -0.03 -1.80 -0.07 0.00 0.00 0.00 0.00 46.02 44.13 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 0.23 0.27 0.99 5.85 -1.93 0.54 115.31 121.26 1xsa h LEU 124 Ca -0.41 0.03 -0.00 0.00 0.84 0.00 0.00 57.88 58.33 1xsa h LEU 124 Cb 1.21 -0.02 -0.01 0.00 0.37 0.00 0.00 40.66 42.22 1xsa h LEU 124 CO 0.32 0.17 -0.19 1.05 -0.34 0.00 0.00 178.44 179.45 1xsa h GLU 125 N 0.35 -0.44 -0.24 1.25 4.11 -1.98 0.86 114.58 118.49 1xsa h GLU 125 Ca 0.16 0.03 -0.06 0.00 0.07 0.00 0.00 59.36 59.56 1xsa h GLU 125 Cb 0.09 0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 1xsa h GLU 125 CO -0.13 -0.29 -0.13 1.49 0.07 0.00 0.00 179.01 180.02 1xsa h GLU 126 N -0.46 0.40 0.00 1.06 4.81 -1.88 -1.17 114.58 117.35 1xsa h GLU 126 Ca -0.02 -0.11 -0.08 0.00 -0.13 0.00 0.00 59.36 59.02 1xsa h GLU 126 Cb 0.40 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.72 1xsa h GLU 126 CO 0.00 0.53 -0.38 0.00 -0.73 0.00 0.00 179.01 178.43 1xsa h ALA 127 N 1.49 1.10 -0.25 2.92 0.00 0.78 -2.90 119.26 122.40 1xsa h ALA 127 Ca 0.07 -0.35 -0.12 0.00 0.00 0.00 0.00 54.91 54.51 1xsa h ALA 127 Cb 0.46 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.18 1xsa h ALA 127 CO 0.03 0.48 -0.30 0.00 0.00 0.00 0.00 179.25 179.46 1xsa h GLN 129 N 0.37 0.39 -0.32 0.00 -0.00 -1.38 -1.53 115.11 112.64 1xsa h GLN 129 Ca 0.03 -0.13 -0.01 0.00 -0.00 0.00 0.00 58.65 58.54 1xsa h GLN 129 Cb 0.87 -0.03 -0.02 0.00 -0.00 0.00 0.00 27.48 28.31 1xsa h GLN 129 CO 0.07 0.60 0.17 -0.07 -0.00 0.00 0.00 178.83 179.60 1xsa h LEU 130 N 0.14 0.41 0.31 0.06 3.38 -1.55 -3.04 115.31 115.02 1xsa h LEU 130 Ca 0.06 -0.10 -0.02 0.00 0.09 0.00 0.00 57.88 57.91 1xsa h LEU 130 Cb 0.44 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.09 1xsa h LEU 130 CO 0.01 0.39 -0.15 0.00 0.09 0.00 0.00 178.44 178.79 1xsa h ALA 131 N 1.03 -0.42 0.00 1.53 0.00 -1.30 -3.36 119.26 116.75 1xsa h ALA 131 Ca 0.11 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1xsa h ALA 131 Cb 0.08 0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1xsa h ALA 131 CO -0.02 -0.72 0.00 0.00 0.00 0.00 0.00 179.25 178.51 1xsa n GLN 132 N -5.26 0.00 -3.76 0.00 10.64 -0.58 -4.85 117.38 113.57 1xsa n GLN 132 Ca -0.10 0.00 -0.36 0.00 -1.83 0.00 0.00 57.00 54.71 1xsa n GLN 132 Cb 0.20 -4.01 -0.07 0.00 -0.86 0.00 0.00 30.24 25.49 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 -1.43 3.52 0.21 2.61 0.08 -1.26 -4.99 117.98 116.73 1xsa s PHE 133 Ca 0.00 0.49 -0.09 0.00 0.12 0.00 0.00 56.93 57.45 1xsa s PHE 133 Cb 0.00 -2.09 0.25 0.00 -0.57 0.00 0.00 43.02 40.61 1xsa s PHE 133 CO 0.00 0.51 1.80 -0.22 -0.10 0.00 0.00 175.22 177.21 1xsa h LYS 134 N 5.80 0.63 -0.36 0.44 3.64 -1.98 0.31 116.57 125.05 1xsa h LYS 134 Ca -0.48 -0.04 -0.06 0.00 -1.27 0.00 0.00 60.65 58.81 1xsa h LYS 134 Cb 1.19 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 32.86 1xsa h LYS 134 CO 0.67 0.42 0.01 0.93 -2.27 0.00 0.00 179.45 179.21 1xsa h GLU 135 N 0.65 0.63 -0.34 1.90 5.08 -1.94 0.17 114.58 120.72 1xsa h GLU 135 Ca 0.30 -0.20 -0.02 0.00 -1.00 0.00 0.00 59.36 58.45 1xsa h GLU 135 Cb 0.21 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.39 1xsa h GLU 135 CO -0.20 0.73 0.14 0.52 -1.00 0.00 0.00 179.01 179.20 1xsa h MET 136 N 0.44 0.52 -0.65 2.33 2.86 -1.81 3.20 114.93 121.82 1xsa h MET 136 Ca 0.10 -0.10 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 1xsa h MET 136 Cb 0.45 -0.08 -0.03 0.00 0.06 0.00 0.00 31.60 31.99 1xsa h MET 136 CO 0.02 0.51 0.41 0.87 1.06 0.00 0.00 176.91 179.78 1xsa h LYS 137 N 0.41 0.87 -0.05 1.72 1.57 -0.26 0.67 116.57 121.50 1xsa h LYS 137 Ca 0.11 -0.06 -0.05 0.00 -1.87 0.00 0.00 60.65 58.78 1xsa h LYS 137 Cb 0.19 -0.19 0.00 0.00 0.08 0.00 0.00 32.23 32.31 1xsa h LYS 137 CO -0.01 0.60 -0.16 0.00 -0.57 0.00 0.00 179.45 179.31 1xsa h ALA 138 N 1.22 0.08 -0.76 3.86 0.00 -0.11 0.31 119.26 123.87 1xsa h ALA 138 Ca 0.24 -0.37 0.07 0.00 0.00 0.00 0.00 54.91 54.84 1xsa h ALA 138 Cb -0.07 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.65 1xsa h ALA 138 CO -0.05 0.01 0.44 0.00 0.00 0.00 0.00 179.25 179.65 1xsa h ALA 139 N 0.42 1.04 -0.51 0.00 0.00 0.61 3.72 119.26 124.55 1xsa h ALA 139 Ca -0.01 0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.80 1xsa h ALA 139 Cb 0.79 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 1xsa h ALA 139 CO 0.03 0.12 -0.15 -0.07 0.00 0.00 0.00 179.25 179.18 1xsa h LEU 140 N 0.79 0.99 -0.01 0.00 3.38 0.41 0.81 115.31 121.68 1xsa h LEU 140 Ca 0.34 -0.34 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1xsa h LEU 140 Cb 0.23 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.71 1xsa h LEU 140 CO -0.20 1.13 -0.03 -0.61 0.09 0.00 0.00 178.44 178.82 1xsa h GLN 141 N 0.86 0.03 -0.61 1.13 4.15 0.17 -1.29 115.11 119.56 1xsa h GLN 141 Ca 0.13 -0.03 -0.07 0.00 0.77 0.00 0.00 58.65 59.45 1xsa h GLN 141 Cb 0.71 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 28.38 1xsa h GLN 141 CO 0.05 0.67 0.11 0.93 -1.93 0.00 0.00 178.83 178.66 1xsa h GLU 142 N -0.59 0.97 -0.80 1.69 5.08 0.70 -1.34 114.58 120.28 1xsa h GLU 142 Ca -0.00 -0.23 -0.00 0.00 -1.00 0.00 0.00 59.36 58.12 1xsa h GLU 142 Cb 0.67 -0.13 -0.04 0.00 0.50 0.00 0.00 28.75 29.75 1xsa h GLU 142 CO 0.01 0.89 0.50 0.78 -1.00 0.00 0.00 179.01 180.18 1xsa h GLY 143 N 1.03 1.14 1.25 -3.84 0.00 0.65 -1.42 103.07 101.88 1xsa h GLY 143 Ca 0.19 -0.46 -0.03 0.00 0.00 0.00 0.00 47.33 47.03 1xsa h GLY 143 CO 0.01 0.45 0.32 0.45 0.00 0.00 0.00 176.54 177.76 1xsa h HIS 144 N 1.09 0.96 -0.55 5.60 3.86 -0.49 -2.56 115.15 123.06 1xsa h HIS 144 Ca 0.29 -0.04 0.08 0.00 -1.16 0.00 0.00 60.37 59.54 1xsa h HIS 144 Cb -0.07 -0.30 -0.07 0.00 1.06 0.00 0.00 27.41 28.03 1xsa h HIS 144 CO -0.01 0.71 0.18 0.37 0.86 0.00 0.00 177.93 180.04 1xsa h GLN 145 N 0.96 0.34 -0.39 2.45 5.75 -0.17 -1.60 115.11 122.45 1xsa h GLN 145 Ca 0.23 -0.02 -0.04 0.00 -0.15 0.00 0.00 58.65 58.68 1xsa h GLN 145 Cb 0.11 -0.08 -0.02 0.00 1.07 0.00 0.00 27.48 28.57 1xsa h GLN 145 CO -0.03 0.22 0.10 0.35 -2.65 0.00 0.00 178.83 176.83 1xsa h PHE 146 N 0.35 0.64 -0.80 3.99 3.04 -1.28 -2.78 116.94 120.10 1xsa h PHE 146 Ca 0.27 -0.07 0.12 0.00 3.98 0.00 0.00 57.97 62.27 1xsa h PHE 146 Cb 0.33 -0.18 -0.08 0.00 2.56 0.00 0.00 35.95 38.57 1xsa h PHE 146 CO -0.18 0.62 0.41 -0.07 -2.02 0.00 0.00 178.31 177.06 1xsa h LEU 147 N 0.48 0.51 -2.00 0.59 3.38 -1.03 0.64 115.31 117.88 1xsa h LEU 147 Ca 0.12 0.08 -0.02 0.00 0.09 0.00 0.00 57.88 58.15 1xsa h LEU 147 Cb 0.29 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.03 1xsa h LEU 147 CO -0.00 0.25 -0.09 0.00 0.09 0.00 0.00 178.44 178.69 1xsa n SER 149 N -3.95 0.00 -0.48 0.00 7.64 0.22 -4.07 113.62 112.97 1xsa n SER 149 Ca -0.02 0.43 0.00 0.00 1.01 0.00 0.00 58.87 60.28 1xsa n SER 149 Cb 0.19 -0.48 0.00 0.00 -1.01 0.00 0.00 64.21 62.91 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 -1.48 0.00 0.67 0.44 5.41 0.07 -4.91 119.36 119.57 1xsa n ILE 150 Ca 0.07 0.00 0.06 0.00 1.00 0.00 0.00 62.75 63.88 1xsa n ILE 150 Cb 0.31 0.00 0.17 0.00 -0.71 0.00 0.00 39.64 39.42 1xsa n ILE 150 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1xsa n GLU 151 N 0.00 2.07 -0.13 0.38 1.02 -1.26 -4.08 120.64 118.64 1xsa n GLU 151 Ca 0.00 -1.39 -0.10 0.00 -0.02 0.00 0.00 57.16 55.65 1xsa n GLU 151 Cb 0.00 -1.40 -0.01 0.00 -0.02 0.00 0.00 31.44 30.01 1xsa n GLU 151 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1xsa h ALA 152 N 3.57 0.50 0.00 0.62 0.00 -1.82 -3.51 119.26 118.61 1xsa h ALA 152 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1xsa h ALA 152 Cb 0.64 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1xsa h ALA 152 CO 0.05 0.18 0.00 1.28 0.00 0.00 0.00 179.25 180.75