#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsa n PRO 2 N 0.00 0.62 0.10 1.61 -0.04 -1.26 -3.41 135.00 132.61 1xsa n PRO 2 Ca 0.00 0.00 0.06 0.00 -0.04 0.00 0.00 63.50 63.52 1xsa n PRO 2 Cb 0.00 -1.43 0.51 0.00 -0.04 0.00 0.00 33.50 32.54 1xsa n PRO 2 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 1xsa h LEU 3 N 0.00 0.29 -2.27 1.53 3.38 -1.86 -0.84 115.31 115.54 1xsa h LEU 3 Ca 0.00 -0.01 -0.09 0.00 0.09 0.00 0.00 57.88 57.88 1xsa h LEU 3 Cb 0.00 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 40.63 1xsa h LEU 3 CO 0.00 0.21 0.11 0.61 0.09 0.00 0.00 178.44 179.46 1xsa n GLY 4 N -1.50 2.39 0.00 0.83 0.00 -1.22 -4.26 105.19 101.43 1xsa n GLY 4 Ca 0.01 -0.21 0.00 0.00 0.00 0.00 0.00 46.02 45.82 1xsa n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1xsa n SER 5 N 0.17 0.00 -4.43 1.61 7.64 -0.32 -5.04 113.62 113.25 1xsa n SER 5 Ca 0.11 0.00 -0.29 0.00 1.01 0.00 0.00 58.87 59.69 1xsa n SER 5 Cb 0.69 0.00 0.17 0.00 -1.01 0.00 0.00 64.21 64.06 1xsa n SER 5 CO 0.00 0.00 0.00 -0.04 -3.01 0.00 0.00 175.04 171.99 1xsa s MET 6 N 2.73 0.57 0.14 1.43 -1.94 -1.25 -5.02 119.30 115.95 1xsa s MET 6 Ca 0.00 0.04 -0.17 0.00 -1.71 0.00 0.00 55.69 53.85 1xsa s MET 6 Cb 0.00 -1.80 -0.07 0.00 2.01 0.00 0.00 34.83 34.97 1xsa s MET 6 CO 0.00 -2.54 0.59 0.00 -0.01 0.00 0.00 175.02 173.07 1xsa s ALA 7 N -3.38 3.55 0.00 3.03 0.00 -1.26 -4.78 121.76 118.91 1xsa s ALA 7 Ca 0.68 -0.01 0.00 0.00 0.00 0.00 0.00 51.96 52.63 1xsa s ALA 7 Cb -0.11 -2.63 0.00 0.00 0.00 0.00 0.00 23.12 20.38 1xsa s ALA 7 CO 0.54 0.41 0.00 1.28 0.00 0.00 0.00 175.76 177.98 1xsa n LEU 8 N 1.11 0.00 -4.36 0.00 4.77 -1.26 -4.89 117.00 112.37 1xsa n LEU 8 Ca -0.06 0.00 -0.35 0.00 -0.03 0.00 0.00 56.01 55.57 1xsa n LEU 8 Cb 0.51 0.00 -0.14 0.00 -2.33 0.00 0.00 43.42 41.47 1xsa n LEU 8 CO 0.42 -0.36 -0.37 0.00 -1.33 0.00 0.00 177.39 175.75 1xsa s ARG 9 N -0.73 3.46 0.42 3.23 1.70 -1.25 0.15 118.95 125.93 1xsa s ARG 9 Ca 0.00 -0.59 0.07 0.00 -0.47 0.00 0.00 55.73 54.74 1xsa s ARG 9 Cb 0.00 -3.01 -0.04 0.00 -0.57 0.00 0.00 34.95 31.34 1xsa s ARG 9 CO 0.00 -0.10 0.27 0.00 -1.08 0.00 0.00 175.30 174.39 1xsa s ALA 10 N 1.24 3.81 -0.02 7.88 0.00 1.27 -2.62 121.76 133.33 1xsa s ALA 10 Ca 0.03 -1.97 -0.03 0.00 0.00 0.00 0.00 51.96 49.99 1xsa s ALA 10 Cb -0.14 -0.64 0.00 0.00 0.00 0.00 0.00 23.12 22.34 1xsa s ALA 10 CO -0.01 -0.20 0.07 0.00 0.00 0.00 0.00 175.76 175.62 1xsa s GLY 12 N -0.17 1.48 -0.13 0.00 0.00 0.34 -2.19 107.32 106.65 1xsa s GLY 12 Ca -0.02 -1.55 0.00 0.00 0.00 0.00 0.00 44.72 43.16 1xsa s GLY 12 CO 0.00 -1.09 -0.15 1.08 0.00 0.00 0.00 173.10 172.94 1xsa s LEU 13 N -3.21 2.61 -0.95 0.66 1.43 -1.14 -2.15 118.68 115.93 1xsa s LEU 13 Ca 0.32 -0.38 -0.24 0.00 -1.03 0.00 0.00 54.13 52.80 1xsa s LEU 13 Cb 0.01 -1.58 -0.05 0.00 0.03 0.00 0.00 46.19 44.60 1xsa s LEU 13 CO 0.18 0.15 1.95 -0.63 0.23 0.00 0.00 176.35 178.23 1xsa s ILE 14 N 0.43 3.46 -0.01 -0.59 -1.09 1.35 -4.59 121.20 120.16 1xsa s ILE 14 Ca -0.11 -0.46 -0.29 0.00 -2.23 0.00 0.00 60.65 57.57 1xsa s ILE 14 Cb -0.16 -4.09 -0.03 0.00 -1.58 0.00 0.00 42.46 36.60 1xsa s ILE 14 CO 0.05 -0.94 0.93 -0.63 -1.23 0.00 0.00 174.94 173.12 1xsa s ILE 15 N 10.29 4.88 0.03 2.92 1.01 -1.26 -1.68 121.20 137.40 1xsa s ILE 15 Ca 0.70 1.96 -0.09 0.00 0.00 0.00 0.00 60.65 63.22 1xsa s ILE 15 Cb -0.06 -4.27 0.00 0.00 0.01 0.00 0.00 42.46 38.14 1xsa s ILE 15 CO 0.02 0.18 0.17 0.72 0.00 0.00 0.00 174.94 176.03 1xsa s PHE 16 N 0.93 0.07 -0.18 3.97 -0.12 -0.98 -1.37 117.98 120.30 1xsa s PHE 16 Ca 0.49 -0.28 -0.02 0.00 -0.05 0.00 0.00 56.93 57.07 1xsa s PHE 16 Cb -0.21 -0.05 -0.01 0.00 -0.63 0.00 0.00 43.02 42.12 1xsa s PHE 16 CO 0.26 -0.40 -0.09 0.50 -0.05 0.00 0.00 175.22 175.45 1xsa s ARG 17 N -2.37 3.38 -0.19 1.99 3.52 0.54 -3.29 118.95 122.53 1xsa s ARG 17 Ca -0.07 -0.65 -0.15 0.00 -0.13 0.00 0.00 55.73 54.73 1xsa s ARG 17 Cb -0.02 -2.83 -0.04 0.00 -1.56 0.00 0.00 34.95 30.50 1xsa s ARG 17 CO -0.03 -0.01 0.37 0.50 -0.81 0.00 0.00 175.30 175.32 1xsa s ARG 18 N 0.95 4.20 0.69 5.12 3.52 -1.24 -1.37 118.95 130.82 1xsa s ARG 18 Ca -0.01 0.18 0.02 0.00 -0.13 0.00 0.00 55.73 55.79 1xsa s ARG 18 Cb -0.15 -3.51 0.12 0.00 -1.56 0.00 0.00 34.95 29.86 1xsa s ARG 18 CO -0.00 0.04 0.95 0.00 -0.81 0.00 0.00 175.30 175.47 1xsa h LEU 20 N -0.35 -0.11 -7.21 0.00 3.38 -1.98 -3.46 115.31 105.59 1xsa h LEU 20 Ca -0.34 0.07 0.15 0.00 0.09 0.00 0.00 57.88 57.84 1xsa h LEU 20 Cb 1.27 0.12 -0.13 0.00 0.09 0.00 0.00 40.66 42.01 1xsa h LEU 20 CO 0.39 -0.02 0.52 -0.51 0.09 0.00 0.00 178.44 178.91 1xsa s ILE 21 N -6.18 0.00 0.39 1.22 1.10 -1.26 -5.04 121.20 111.43 1xsa s ILE 21 Ca -0.13 -0.21 -0.27 0.00 -0.51 0.00 0.00 60.65 59.53 1xsa s ILE 21 Cb 0.12 -1.34 -0.09 0.00 0.15 0.00 0.00 42.46 41.30 1xsa s ILE 21 CO 0.70 0.00 1.36 -2.84 -2.11 0.00 0.00 174.94 172.05 1xsa s PRO 22 N -3.11 4.01 0.00 3.50 0.02 -1.26 -4.23 135.00 133.94 1xsa s PRO 22 Ca 0.08 2.29 0.00 0.00 0.02 0.00 0.00 61.00 63.39 1xsa s PRO 22 Cb -0.01 -2.84 0.00 0.00 0.02 0.00 0.00 34.50 31.67 1xsa s PRO 22 CO -0.05 -0.50 0.00 1.63 -0.33 0.00 0.00 177.00 177.74 1xsa n LYS 23 N 0.26 0.00 -0.02 5.54 5.02 -1.26 -4.90 118.16 122.79 1xsa n LYS 23 Ca 0.03 0.00 -0.22 0.00 -2.02 0.00 0.00 58.31 56.10 1xsa n LYS 23 Cb 0.42 0.00 -0.13 0.00 -0.02 0.00 0.00 35.03 35.30 1xsa n LYS 23 CO 0.00 0.00 0.00 -0.24 -0.52 0.00 0.00 177.40 176.64 1xsa h VAL 24 N 0.00 0.71 0.00 -0.18 3.04 -1.99 -3.46 116.25 114.37 1xsa h VAL 24 Ca 0.00 -2.30 0.00 0.00 -1.01 0.00 0.00 66.70 63.39 1xsa h VAL 24 Cb 0.00 2.44 0.00 0.00 -2.01 0.00 0.00 31.29 31.72 1xsa h VAL 24 CO 0.00 0.75 0.00 -0.67 -1.01 0.00 0.00 177.57 176.64 1xsa n ASP 25 N -3.74 0.00 -0.00 3.17 4.64 -1.26 -4.93 116.55 114.43 1xsa n ASP 25 Ca -0.32 -0.31 0.14 0.00 -1.38 0.00 0.00 54.79 52.92 1xsa n ASP 25 Cb 0.95 0.00 0.63 0.00 -1.04 0.00 0.00 41.12 41.67 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -0.82 0.00 0.00 177.20 176.97 1xsa n ASN 26 N 0.00 0.04 -1.41 1.67 3.02 -1.26 -5.02 115.26 112.31 1xsa n ASN 26 Ca 0.00 0.27 0.00 0.00 -0.03 0.00 0.00 54.58 54.82 1xsa n ASN 26 Cb 0.15 -0.39 0.00 0.00 -0.61 0.00 0.00 39.78 38.92 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 -1.43 -5.19 0.00 6.41 5.03 -1.26 -4.46 115.26 114.36 1xsa n ASN 27 Ca 0.09 0.81 0.07 0.00 0.87 0.00 0.00 54.58 56.41 1xsa n ASN 27 Cb 0.31 -3.66 0.31 0.00 -1.02 0.00 0.00 39.78 35.72 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1xsa n ALA 28 N -1.11 1.66 -2.86 5.41 0.00 -1.26 -4.63 120.51 117.72 1xsa n ALA 28 Ca 0.00 -0.05 -0.34 0.00 0.00 0.00 0.00 53.44 53.05 1xsa n ALA 28 Cb 0.04 -1.23 -0.11 0.00 0.00 0.00 0.00 19.45 18.14 1xsa n ALA 28 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1xsa s ILE 29 N -3.00 4.09 0.10 0.00 1.01 -1.25 0.39 121.20 122.53 1xsa s ILE 29 Ca 0.07 -0.30 0.03 0.00 0.00 0.00 0.00 60.65 60.45 1xsa s ILE 29 Cb 0.09 -2.78 -0.04 0.00 0.01 0.00 0.00 42.46 39.75 1xsa s ILE 29 CO 0.26 0.52 -0.09 -1.61 0.00 0.00 0.00 174.94 174.02 1xsa s GLU 30 N 0.06 0.84 -0.02 2.79 2.02 -0.47 -4.61 118.70 119.31 1xsa s GLU 30 Ca 0.01 -1.18 0.02 0.00 0.02 0.00 0.00 54.97 53.84 1xsa s GLU 30 Cb -0.13 -0.46 -0.03 0.00 0.10 0.00 0.00 34.13 33.60 1xsa s GLU 30 CO 0.02 0.06 -0.05 -0.06 0.02 0.00 0.00 175.26 175.25 1xsa s PHE 31 N -2.66 2.95 -0.33 1.61 0.08 1.62 -0.34 117.98 120.91 1xsa s PHE 31 Ca 0.06 0.01 -0.10 0.00 0.12 0.00 0.00 56.93 57.02 1xsa s PHE 31 Cb -0.01 -1.65 0.01 0.00 -0.57 0.00 0.00 43.02 40.79 1xsa s PHE 31 CO -0.01 0.38 0.17 -1.17 -0.10 0.00 0.00 175.22 174.49 1xsa s LEU 32 N -1.29 4.32 0.23 -0.37 2.96 -0.47 -0.80 118.68 123.25 1xsa s LEU 32 Ca 0.16 -0.71 0.11 0.00 -0.22 0.00 0.00 54.13 53.47 1xsa s LEU 32 Cb -0.11 -2.00 -0.05 0.00 0.50 0.00 0.00 46.19 44.53 1xsa s LEU 32 CO 0.06 -0.26 -0.15 -0.76 -1.32 0.00 0.00 176.35 173.92 1xsa s LEU 33 N 1.58 2.74 -0.02 -0.68 1.43 -1.16 -4.60 118.68 117.97 1xsa s LEU 33 Ca 0.03 -0.81 0.07 0.00 -1.03 0.00 0.00 54.13 52.40 1xsa s LEU 33 Cb -0.18 -1.36 -0.02 0.00 0.03 0.00 0.00 46.19 44.66 1xsa s LEU 33 CO 0.06 0.07 -0.24 -0.76 0.23 0.00 0.00 176.35 175.71 1xsa s LEU 34 N -3.14 2.17 -0.30 1.79 1.43 0.47 -2.83 118.68 118.27 1xsa s LEU 34 Ca 0.26 -0.42 -0.08 0.00 -1.03 0.00 0.00 54.13 52.86 1xsa s LEU 34 Cb -0.07 -1.38 0.00 0.00 0.03 0.00 0.00 46.19 44.77 1xsa s LEU 34 CO 0.14 0.32 0.10 -1.58 0.23 0.00 0.00 176.35 175.57 1xsa s GLN 35 N -0.63 3.23 -0.29 1.70 0.74 -0.18 0.04 119.66 124.26 1xsa s GLN 35 Ca 0.10 -0.77 -0.29 0.00 0.05 0.00 0.00 55.36 54.45 1xsa s GLN 35 Cb -0.10 -3.43 -0.00 0.00 1.10 0.00 0.00 33.01 30.58 1xsa s GLN 35 CO -0.01 -0.41 1.34 0.00 -0.55 0.00 0.00 175.29 175.66 1xsa s ALA 36 N 1.55 3.36 0.41 1.58 0.00 -0.97 -3.07 121.76 124.61 1xsa s ALA 36 Ca 0.04 0.15 0.14 0.00 0.00 0.00 0.00 51.96 52.29 1xsa s ALA 36 Cb -0.17 -3.78 0.88 0.00 0.00 0.00 0.00 23.12 20.05 1xsa s ALA 36 CO 0.04 -1.79 1.91 1.03 0.00 0.00 0.00 175.76 176.96 1xsa h SER 37 N 9.46 0.00 -3.47 0.00 0.87 -1.90 -2.96 113.55 115.54 1xsa h SER 37 Ca -0.27 0.00 -0.61 0.00 -1.23 0.00 0.00 61.79 59.68 1xsa h SER 37 Cb 1.10 0.00 -0.11 0.00 -0.44 0.00 0.00 62.40 62.96 1xsa h SER 37 CO 1.03 0.27 0.39 -0.62 -0.53 0.00 0.00 176.83 177.37 1xsa s ASP 38 N -6.93 6.62 0.00 6.23 2.15 -1.26 -4.54 116.67 118.95 1xsa s ASP 38 Ca -0.03 0.56 0.00 0.00 0.43 0.00 0.00 52.55 53.50 1xsa s ASP 38 Cb 0.15 -2.40 0.00 0.00 -0.30 0.00 0.00 42.92 40.37 1xsa s ASP 38 CO 0.71 -0.66 0.00 0.61 -0.17 0.00 0.00 175.17 175.66 1xsa n GLY 39 N 4.32 1.17 0.00 2.66 0.00 -1.26 -4.69 105.19 107.39 1xsa n GLY 39 Ca 0.03 -0.79 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 0.19 -2.26 -0.61 -0.00 -1.26 -5.03 119.36 110.38 1xsa n ILE 40 Ca 0.00 -0.33 -0.05 0.00 -0.00 0.00 0.00 62.75 62.36 1xsa n ILE 40 Cb 0.00 1.23 0.03 0.00 -0.00 0.00 0.00 39.64 40.89 1xsa n ILE 40 CO 0.00 0.00 0.00 1.41 -0.00 0.00 0.00 176.55 177.96 1xsa n HIS 41 N -0.09 -0.80 -3.36 4.28 8.25 -1.12 -5.05 115.22 117.33 1xsa n HIS 41 Ca 0.00 0.31 -0.25 0.00 -0.26 0.00 0.00 57.72 57.52 1xsa n HIS 41 Cb 0.22 -3.06 -0.01 0.00 1.12 0.00 0.00 29.99 28.26 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 -3.13 3.50 -0.07 4.41 -3.43 -1.26 -4.79 115.29 110.52 1xsa s HIS 42 Ca 0.09 0.40 -0.05 0.00 -0.80 0.00 0.00 55.06 54.70 1xsa s HIS 42 Cb -0.01 -1.93 -0.04 0.00 -1.43 0.00 0.00 32.58 29.17 1xsa s HIS 42 CO 0.25 0.13 0.17 -1.58 -2.00 0.00 0.00 174.74 171.70 1xsa s TRP 43 N -2.28 3.58 -0.12 0.38 0.52 -1.26 -2.29 118.94 117.47 1xsa s TRP 43 Ca 0.41 0.47 -0.30 0.00 0.02 0.00 0.00 56.10 56.70 1xsa s TRP 43 Cb -0.10 -1.91 0.11 0.00 -1.15 0.00 0.00 33.47 30.43 1xsa s TRP 43 CO 0.35 0.70 0.92 -0.08 0.02 0.00 0.00 176.95 178.86 1xsa s THR 44 N -1.16 0.00 0.66 2.01 -1.32 0.11 -4.66 115.64 111.28 1xsa s THR 44 Ca 0.20 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.57 1xsa s THR 44 Cb -0.12 -1.00 -0.01 0.00 -1.51 0.00 0.00 72.50 69.85 1xsa s THR 44 CO 0.10 0.00 1.05 -2.16 -2.21 0.00 0.00 174.62 171.40 1xsa s PRO 45 N -1.35 3.24 -0.80 7.08 0.04 -1.26 0.18 135.00 142.13 1xsa s PRO 45 Ca -0.03 0.76 -0.23 0.00 0.04 0.00 0.00 61.00 61.55 1xsa s PRO 45 Cb -0.00 -2.04 -0.18 0.00 0.04 0.00 0.00 34.50 32.32 1xsa s PRO 45 CO 0.02 -0.83 2.38 -2.30 0.04 0.00 0.00 177.00 176.31 1xsa n PRO 46 N -2.92 0.48 -3.79 0.56 -0.02 -1.26 -4.82 135.00 123.21 1xsa n PRO 46 Ca 0.07 -0.44 -0.13 0.00 -2.02 0.00 0.00 63.50 60.97 1xsa n PRO 46 Cb 0.54 -2.87 -0.14 0.00 -0.02 0.00 0.00 33.50 31.01 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 0.06 0.21 -0.52 -2.85 -1.26 -2.88 119.74 120.89 1xsa s LYS 47 Ca 1.06 0.22 0.05 0.00 -1.00 0.00 0.00 55.97 56.31 1xsa s LYS 47 Cb -0.39 -0.10 -0.05 0.00 -2.06 0.00 0.00 37.83 35.23 1xsa s LYS 47 CO 0.26 -0.10 -0.08 0.20 0.10 0.00 0.00 175.35 175.73 1xsa s GLY 48 N 0.68 1.46 0.95 0.59 0.00 -0.93 -4.91 107.32 105.16 1xsa s GLY 48 Ca -0.05 -1.70 -0.12 0.00 0.00 0.00 0.00 44.72 42.85 1xsa s GLY 48 CO -0.03 -1.71 1.09 -1.58 0.00 0.00 0.00 173.10 170.87 1xsa s HIS 49 N -3.20 2.10 -0.15 1.90 2.46 -1.26 -1.54 115.29 115.60 1xsa s HIS 49 Ca 0.24 1.24 -0.10 0.00 0.47 0.00 0.00 55.06 56.91 1xsa s HIS 49 Cb 0.03 -3.18 -0.05 0.00 -0.13 0.00 0.00 32.58 29.25 1xsa s HIS 49 CO 0.07 -2.71 0.18 0.54 -2.47 0.00 0.00 174.74 170.35 1xsa s VAL 50 N -2.86 5.40 0.44 0.89 0.11 -1.08 -4.76 120.40 118.54 1xsa s VAL 50 Ca 0.65 0.31 0.08 0.00 -2.93 0.00 0.00 61.98 60.09 1xsa s VAL 50 Cb -0.19 -3.49 0.02 0.00 -1.53 0.00 0.00 36.38 31.18 1xsa s VAL 50 CO 0.58 0.50 0.58 -1.61 -3.33 0.00 0.00 175.10 171.82 1xsa s GLU 51 N -0.19 2.74 0.00 1.54 8.01 -1.26 -4.70 118.70 124.84 1xsa s GLU 51 Ca 0.13 -1.32 0.01 0.00 0.01 0.00 0.00 54.97 53.80 1xsa s GLU 51 Cb -0.12 -2.71 0.05 0.00 -4.31 0.00 0.00 34.13 27.04 1xsa s GLU 51 CO 0.02 -0.33 0.68 -0.35 0.01 0.00 0.00 175.26 175.29 1xsa n PRO 52 N -1.87 0.64 0.00 0.39 -0.04 -1.26 -2.87 135.00 129.99 1xsa n PRO 52 Ca 0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.54 1xsa n PRO 52 Cb 0.60 -1.02 0.00 0.00 -0.04 0.00 0.00 33.50 33.04 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 0.15 0.12 3.92 0.55 0.00 -1.26 -5.05 105.19 103.61 1xsa n GLY 53 Ca 0.01 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.80 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 -1.16 3.29 0.66 1.61 -1.05 -1.14 -5.12 118.70 115.80 1xsa s GLU 54 Ca 0.00 -0.79 0.01 0.00 -0.15 0.00 0.00 54.97 54.04 1xsa s GLU 54 Cb 0.00 -2.82 0.10 0.00 -0.44 0.00 0.00 34.13 30.97 1xsa s GLU 54 CO 0.00 0.45 0.92 0.34 0.95 0.00 0.00 175.26 177.92 1xsa s ASP 55 N -3.70 4.64 0.02 0.83 3.68 -1.26 -4.52 116.67 116.36 1xsa s ASP 55 Ca 0.34 -0.38 -0.21 0.00 2.13 0.00 0.00 52.55 54.43 1xsa s ASP 55 Cb -0.09 -0.13 -0.12 0.00 -1.45 0.00 0.00 42.92 41.13 1xsa s ASP 55 CO 0.28 -1.64 1.09 0.44 0.13 0.00 0.00 175.17 175.47 1xsa h ASP 56 N -0.30 -0.64 -0.55 -0.34 3.32 -1.98 0.41 116.42 116.35 1xsa h ASP 56 Ca -0.36 0.02 -0.08 0.00 0.02 0.00 0.00 57.03 56.62 1xsa h ASP 56 Cb 1.28 0.16 -0.02 0.00 0.22 0.00 0.00 39.33 40.97 1xsa h ASP 56 CO 0.42 -0.38 0.01 0.25 -1.72 0.00 0.00 179.24 177.83 1xsa h LEU 57 N -0.90 0.94 -1.57 1.55 5.85 -1.96 -1.26 115.31 117.95 1xsa h LEU 57 Ca -0.08 -0.30 0.08 0.00 0.84 0.00 0.00 57.88 58.43 1xsa h LEU 57 Cb 0.58 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.32 1xsa h LEU 57 CO 0.13 1.01 0.41 -0.33 -0.34 0.00 0.00 178.44 179.31 1xsa h GLU 58 N 0.84 0.48 -0.42 1.25 4.39 -1.95 0.78 114.58 119.95 1xsa h GLU 58 Ca 0.16 -0.03 -0.08 0.00 0.34 0.00 0.00 59.36 59.75 1xsa h GLU 58 Cb 0.52 -0.11 -0.01 0.00 -0.10 0.00 0.00 28.75 29.05 1xsa h GLU 58 CO 0.03 0.32 -0.05 1.15 -1.16 0.00 0.00 179.01 179.29 1xsa h THR 59 N 0.50 1.27 -0.25 1.13 2.02 0.81 1.05 112.91 119.44 1xsa h THR 59 Ca 0.28 -1.12 -0.02 0.00 0.77 0.00 0.00 66.41 66.32 1xsa h THR 59 Cb 0.44 1.14 -0.01 0.00 -1.74 0.00 0.00 68.15 67.98 1xsa h THR 59 CO -0.08 0.38 0.09 0.00 0.37 0.00 0.00 175.52 176.28 1xsa h ALA 60 N 0.87 0.32 -0.57 6.16 0.00 0.56 0.31 119.26 126.91 1xsa h ALA 60 Ca 0.11 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 1xsa h ALA 60 Cb 0.56 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.23 1xsa h ALA 60 CO 0.03 -0.08 0.27 -0.07 0.00 0.00 0.00 179.25 179.40 1xsa h LEU 61 N 0.25 0.72 -0.02 0.00 3.38 0.65 0.83 115.31 121.11 1xsa h LEU 61 Ca 0.08 -0.07 -0.00 0.00 0.09 0.00 0.00 57.88 57.98 1xsa h LEU 61 Cb 0.19 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.76 1xsa h LEU 61 CO -0.01 0.62 0.01 -0.09 0.09 0.00 0.00 178.44 179.06 1xsa h ARG 62 N 0.80 0.03 -0.01 1.13 2.43 0.22 -2.70 114.38 116.27 1xsa h ARG 62 Ca 0.20 -0.01 -0.12 0.00 -0.81 0.00 0.00 59.98 59.24 1xsa h ARG 62 Cb 0.09 -0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.62 1xsa h ARG 62 CO -0.03 0.20 -0.56 0.00 -1.51 0.00 0.00 179.97 178.07 1xsa h ALA 63 N 0.83 1.05 -0.21 2.80 0.00 0.10 -1.04 119.26 122.78 1xsa h ALA 63 Ca 0.01 -0.51 0.05 0.00 0.00 0.00 0.00 54.91 54.46 1xsa h ALA 63 Cb 0.18 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 17.83 1xsa h ALA 63 CO -0.00 0.70 -0.15 1.15 0.00 0.00 0.00 179.25 180.96 1xsa h THR 64 N 0.02 0.58 0.01 0.00 2.02 0.96 1.43 112.91 117.94 1xsa h THR 64 Ca -0.01 0.00 -0.06 0.00 0.77 0.00 0.00 66.41 67.12 1xsa h THR 64 Cb 1.00 0.58 0.01 0.00 -1.74 0.00 0.00 68.15 68.00 1xsa h THR 64 CO 0.07 0.00 -0.24 -0.61 0.37 0.00 0.00 175.52 175.12 1xsa h GLN 65 N -0.14 0.14 -0.70 6.66 4.15 0.32 -2.02 115.11 123.51 1xsa h GLN 65 Ca 0.12 -0.16 -0.05 0.00 0.77 0.00 0.00 58.65 59.33 1xsa h GLN 65 Cb 0.33 0.05 -0.03 0.00 0.21 0.00 0.00 27.48 28.04 1xsa h GLN 65 CO -0.30 0.95 0.25 0.93 -1.93 0.00 0.00 178.83 178.74 1xsa h GLU 66 N -0.61 1.07 0.19 1.69 5.08 -1.00 1.96 114.58 122.96 1xsa h GLU 66 Ca -0.03 -0.21 -0.32 0.00 -1.00 0.00 0.00 59.36 57.80 1xsa h GLU 66 Cb 1.05 -0.16 0.02 0.00 0.50 0.00 0.00 28.75 30.15 1xsa h GLU 66 CO 0.05 0.90 -1.53 0.93 -1.00 0.00 0.00 179.01 178.35 1xsa h GLU 67 N 1.01 0.40 0.00 2.33 5.08 0.18 -2.51 114.58 121.07 1xsa h GLU 67 Ca 0.23 -0.68 0.00 0.00 -1.00 0.00 0.00 59.36 57.91 1xsa h GLU 67 Cb 0.25 0.25 0.00 0.00 0.50 0.00 0.00 28.75 29.76 1xsa h GLU 67 CO -0.01 1.32 -0.64 0.00 -1.00 0.00 0.00 179.01 178.68 1xsa n ALA 68 N -2.83 3.23 -0.62 3.43 0.00 -0.80 -4.20 120.51 118.72 1xsa n ALA 68 Ca -0.22 -0.29 0.00 0.00 0.00 0.00 0.00 53.44 52.93 1xsa n ALA 68 Cb 1.03 -0.38 0.00 0.00 0.00 0.00 0.00 19.45 20.10 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 1.34 0.71 3.59 0.00 0.00 0.66 0.24 105.19 111.74 1xsa n GLY 69 Ca 0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.69 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 -2.26 4.64 0.34 -0.61 1.01 -0.95 -4.32 121.20 119.05 1xsa s ILE 70 Ca 0.00 -0.08 0.06 0.00 0.00 0.00 0.00 60.65 60.63 1xsa s ILE 70 Cb 0.00 -3.10 -0.01 0.00 0.01 0.00 0.00 42.46 39.36 1xsa s ILE 70 CO 0.00 0.44 0.48 -1.83 0.00 0.00 0.00 174.94 174.03 1xsa s GLU 71 N 0.56 3.11 0.52 2.79 -1.05 -1.26 0.46 118.70 123.84 1xsa s GLU 71 Ca 0.03 -1.00 0.26 0.00 -0.15 0.00 0.00 54.97 54.10 1xsa s GLU 71 Cb -0.13 -2.81 1.43 0.00 -0.44 0.00 0.00 34.13 32.18 1xsa s GLU 71 CO 0.01 0.05 2.08 0.00 0.95 0.00 0.00 175.26 178.36 1xsa h ALA 72 N 0.87 1.37 -0.86 -0.84 0.00 -1.85 -2.40 119.26 115.56 1xsa h ALA 72 Ca -0.46 -0.10 0.16 0.00 0.00 0.00 0.00 54.91 54.51 1xsa h ALA 72 Cb 1.26 -0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.96 1xsa h ALA 72 CO 0.53 0.14 0.56 0.78 0.00 0.00 0.00 179.25 181.26 1xsa h GLY 73 N 0.70 1.02 -1.51 0.00 0.00 -2.00 0.13 103.07 101.41 1xsa h GLY 73 Ca -0.00 -0.25 0.00 0.00 0.00 0.00 0.00 47.33 47.08 1xsa h GLY 73 CO 0.01 0.06 -0.17 0.61 0.00 0.00 0.00 176.54 177.05 1xsa n GLN 74 N -4.54 1.88 -4.44 4.80 10.64 -0.92 -4.91 117.38 119.89 1xsa n GLN 74 Ca 0.17 -1.54 -0.30 0.00 -1.83 0.00 0.00 57.00 53.50 1xsa n GLN 74 Cb 0.53 -1.47 -0.11 0.00 -0.86 0.00 0.00 30.24 28.33 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 -2.18 2.78 -0.23 2.61 1.43 0.46 -2.18 118.68 121.37 1xsa s LEU 75 Ca 0.25 -0.43 -0.02 0.00 -1.03 0.00 0.00 54.13 52.90 1xsa s LEU 75 Cb 0.19 -1.62 0.02 0.00 0.03 0.00 0.00 46.19 44.81 1xsa s LEU 75 CO 0.40 0.22 -0.09 0.28 0.23 0.00 0.00 176.35 177.40 1xsa s THR 76 N -1.06 2.81 -0.85 5.49 -1.32 -1.07 -4.75 115.64 114.89 1xsa s THR 76 Ca 0.17 -0.90 -0.25 0.00 -1.21 0.00 0.00 61.69 59.50 1xsa s THR 76 Cb -0.11 -2.35 -0.07 0.00 -1.51 0.00 0.00 72.50 68.46 1xsa s THR 76 CO 0.09 0.31 2.06 -0.63 -2.21 0.00 0.00 174.62 174.24 1xsa s ILE 77 N 1.35 3.33 0.30 5.08 -1.09 -1.26 -3.20 121.20 125.70 1xsa s ILE 77 Ca 0.02 -0.24 0.05 0.00 -2.23 0.00 0.00 60.65 58.25 1xsa s ILE 77 Cb -0.15 -3.74 0.29 0.00 -1.58 0.00 0.00 42.46 37.28 1xsa s ILE 77 CO -0.06 -0.70 1.79 0.40 -1.23 0.00 0.00 174.94 175.14 1xsa h ILE 78 N 7.35 0.75 0.00 2.92 5.03 -1.77 -3.45 117.51 128.34 1xsa h ILE 78 Ca 0.04 -0.28 0.00 0.00 -0.12 0.00 0.00 64.86 64.51 1xsa h ILE 78 Cb 1.02 -0.13 0.00 0.00 -3.03 0.00 0.00 36.82 34.68 1xsa h ILE 78 CO 1.16 0.15 0.00 1.21 -0.68 0.00 0.00 178.15 179.99 1xsa n GLU 79 N -4.74 0.00 0.00 2.37 2.13 -1.23 -4.80 120.64 114.37 1xsa n GLU 79 Ca 0.22 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.04 1xsa n GLU 79 Cb 0.52 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.23 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 0.38 3.38 8.31 0.00 -1.26 -4.44 105.19 111.55 1xsa n GLY 80 Ca 0.00 -0.01 -0.32 0.00 0.00 0.00 0.00 46.02 45.69 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 2.68 -0.30 1.61 2.19 -1.26 -5.09 117.98 117.82 1xsa s PHE 81 Ca 0.00 -0.52 -0.23 0.00 0.33 0.00 0.00 56.93 56.51 1xsa s PHE 81 Cb 0.00 -1.71 0.19 0.00 -1.31 0.00 0.00 43.02 40.19 1xsa s PHE 81 CO 0.00 -0.09 1.38 -1.59 1.83 0.00 0.00 175.22 176.75 1xsa s LYS 82 N -0.12 0.09 0.28 10.12 0.00 -1.26 -3.80 119.74 125.05 1xsa s LYS 82 Ca -0.02 0.11 -0.10 0.00 0.00 0.00 0.00 55.97 55.95 1xsa s LYS 82 Cb -0.14 0.04 0.00 0.00 0.00 0.00 0.00 37.83 37.73 1xsa s LYS 82 CO 0.04 -0.01 0.50 1.03 0.00 0.00 0.00 175.35 176.91 1xsa s ARG 83 N 0.27 1.70 -0.87 1.78 1.81 -1.24 -4.96 118.95 117.44 1xsa s ARG 83 Ca 0.04 -1.40 -0.25 0.00 -1.72 0.00 0.00 55.73 52.39 1xsa s ARG 83 Cb -0.04 0.48 0.03 0.00 -0.45 0.00 0.00 34.95 34.97 1xsa s ARG 83 CO -0.14 -0.71 1.40 -1.21 -0.68 0.00 0.00 175.30 173.96 1xsa s GLU 84 N -3.62 3.33 0.21 3.54 8.01 -1.26 -2.49 118.70 126.42 1xsa s GLU 84 Ca 0.24 -0.61 -0.31 0.00 0.01 0.00 0.00 54.97 54.30 1xsa s GLU 84 Cb -0.01 -4.75 -0.11 0.00 -4.31 0.00 0.00 34.13 24.96 1xsa s GLU 84 CO 0.12 -2.24 1.57 -1.17 0.01 0.00 0.00 175.26 173.56 1xsa s LEU 85 N 5.67 4.37 -0.03 1.80 2.96 5.15 -4.58 118.68 134.02 1xsa s LEU 85 Ca 0.42 2.72 0.01 0.00 -0.22 0.00 0.00 54.13 57.07 1xsa s LEU 85 Cb -0.05 -3.61 0.01 0.00 0.50 0.00 0.00 46.19 43.05 1xsa s LEU 85 CO 0.03 -0.84 -0.05 0.20 -1.32 0.00 0.00 176.35 174.38 1xsa s ASN 86 N 0.90 0.84 0.07 3.68 0.02 -1.26 0.28 114.94 119.47 1xsa s ASN 86 Ca 0.68 -0.12 -0.10 0.00 -1.02 0.00 0.00 52.86 52.29 1xsa s ASN 86 Cb -0.45 -0.32 0.01 0.00 0.02 0.00 0.00 41.25 40.50 1xsa s ASN 86 CO 0.36 -0.01 0.23 -0.72 0.02 0.00 0.00 177.10 176.98 1xsa s TYR 87 N 0.58 0.05 -1.03 2.20 1.13 -1.22 -4.60 117.35 114.46 1xsa s TYR 87 Ca -0.07 -0.37 0.08 0.00 -1.41 0.00 0.00 57.07 55.30 1xsa s TYR 87 Cb -0.11 0.00 0.06 0.00 -1.10 0.00 0.00 41.96 40.82 1xsa s TYR 87 CO 0.00 -0.52 0.75 1.33 -2.51 0.00 0.00 175.55 174.60 1xsa n VAL 88 N 0.22 0.00 0.00 -3.49 0.24 -1.26 -3.79 118.33 110.26 1xsa n VAL 88 Ca -0.17 -0.49 0.00 0.00 -2.04 0.00 0.00 64.34 61.64 1xsa n VAL 88 Cb 0.61 1.17 0.00 0.00 -1.47 0.00 0.00 33.84 34.15 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 0.42 0.00 -0.00 2.33 0.00 -1.26 0.29 120.51 122.29 1xsa n ALA 89 Ca 0.05 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.36 1xsa n ALA 89 Cb 0.21 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.57 1xsa n ALA 89 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xsa h ARG 90 N 0.00 0.05 0.00 0.00 2.47 -2.01 -3.45 114.38 111.44 1xsa h ARG 90 Ca 0.00 -0.02 0.00 0.00 -1.26 0.00 0.00 59.98 58.70 1xsa h ARG 90 Cb 0.00 -0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.32 1xsa h ARG 90 CO 0.00 0.33 0.00 -1.71 0.56 0.00 0.00 179.97 179.15 1xsa n ASN 91 N -4.91 0.00 -4.25 7.04 5.15 0.85 -5.11 115.26 114.03 1xsa n ASN 91 Ca -0.07 0.00 -0.39 0.00 -0.60 0.00 0.00 54.58 53.51 1xsa n ASN 91 Cb 0.17 0.00 -0.11 0.00 -0.53 0.00 0.00 39.78 39.32 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 1xsa s LYS 92 N 0.00 2.55 0.04 1.20 -0.14 -0.44 -4.95 119.74 118.00 1xsa s LYS 92 Ca 0.00 -1.43 -0.12 0.00 -1.36 0.00 0.00 55.97 53.06 1xsa s LYS 92 Cb 0.00 -3.69 -0.04 0.00 -1.68 0.00 0.00 37.83 32.42 1xsa s LYS 92 CO 0.00 -0.90 1.19 -1.35 -0.76 0.00 0.00 175.35 173.53 1xsa h PRO 93 N 8.33 -0.16 -4.24 -1.68 0.11 -1.81 -3.36 132.00 129.18 1xsa h PRO 93 Ca -0.22 0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.90 1xsa h PRO 93 Cb 1.08 0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.22 1xsa h PRO 93 CO 0.72 -0.10 -0.59 1.63 -0.21 0.00 0.00 178.00 179.44 1xsa n LYS 94 N -3.63 -3.26 -2.61 1.05 5.02 -1.26 -3.37 118.16 110.11 1xsa n LYS 94 Ca -0.02 2.34 -0.35 0.00 -2.02 0.00 0.00 58.31 58.26 1xsa n LYS 94 Cb 0.13 -2.98 -0.05 0.00 -0.02 0.00 0.00 35.03 32.11 1xsa n LYS 94 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1xsa s THR 95 N -0.35 3.91 -0.01 -0.18 2.01 0.40 -4.03 115.64 117.39 1xsa s THR 95 Ca 0.00 1.30 0.01 0.00 0.31 0.00 0.00 61.69 63.30 1xsa s THR 95 Cb 0.00 -3.59 0.01 0.00 0.01 0.00 0.00 72.50 68.93 1xsa s THR 95 CO 0.00 -0.15 -0.02 -0.69 -0.69 0.00 0.00 174.62 173.07 1xsa s VAL 96 N -1.89 0.18 -0.06 3.82 1.01 0.79 0.39 120.40 124.65 1xsa s VAL 96 Ca 0.62 -0.05 0.00 0.00 0.00 0.00 0.00 61.98 62.56 1xsa s VAL 96 Cb -0.17 -0.19 -0.03 0.00 0.00 0.00 0.00 36.38 35.99 1xsa s VAL 96 CO 0.21 0.08 -0.03 -0.63 0.00 0.00 0.00 175.10 174.73 1xsa s ILE 97 N 0.25 3.97 -0.07 2.22 1.01 0.22 0.88 121.20 129.68 1xsa s ILE 97 Ca -0.02 -0.44 0.02 0.00 0.00 0.00 0.00 60.65 60.21 1xsa s ILE 97 Cb -0.05 -2.67 0.01 0.00 0.01 0.00 0.00 42.46 39.77 1xsa s ILE 97 CO -0.01 0.55 -0.13 -0.31 0.00 0.00 0.00 174.94 175.05 1xsa s TYR 98 N -0.89 1.57 0.24 3.97 1.51 -1.04 0.12 117.35 122.84 1xsa s TYR 98 Ca 0.14 -0.61 0.11 0.00 -1.01 0.00 0.00 57.07 55.69 1xsa s TYR 98 Cb -0.11 -1.15 -0.05 0.00 -0.11 0.00 0.00 41.96 40.55 1xsa s TYR 98 CO 0.03 -0.32 -0.13 -1.58 -1.11 0.00 0.00 175.55 172.45 1xsa s TRP 99 N 0.73 2.48 0.17 2.71 0.51 -0.91 -3.64 118.94 120.99 1xsa s TRP 99 Ca -0.13 -0.28 -0.26 0.00 -2.12 0.00 0.00 56.10 53.31 1xsa s TRP 99 Cb -0.16 -1.14 -0.08 0.00 -0.81 0.00 0.00 33.47 31.29 1xsa s TRP 99 CO 0.03 0.61 0.79 -0.51 -0.51 0.00 0.00 176.95 177.36 1xsa s LEU 100 N -3.27 4.59 -0.05 2.99 1.43 -1.25 0.41 118.68 123.53 1xsa s LEU 100 Ca 0.28 1.66 -0.08 0.00 -1.03 0.00 0.00 54.13 54.95 1xsa s LEU 100 Cb -0.07 -3.31 0.02 0.00 0.03 0.00 0.00 46.19 42.86 1xsa s LEU 100 CO 0.16 0.20 0.21 0.00 0.23 0.00 0.00 176.35 177.14 1xsa s ALA 101 N -1.11 -0.50 -0.04 4.21 0.00 -0.67 -2.02 121.76 121.63 1xsa s ALA 101 Ca 0.36 0.36 0.05 0.00 0.00 0.00 0.00 51.96 52.73 1xsa s ALA 101 Cb -0.23 -0.17 -0.01 0.00 0.00 0.00 0.00 23.12 22.71 1xsa s ALA 101 CO 0.27 -0.15 -0.17 -2.00 0.00 0.00 0.00 175.76 173.70 1xsa s GLU 102 N -0.50 1.68 -0.33 0.00 2.12 -1.19 -2.31 118.70 118.16 1xsa s GLU 102 Ca -0.06 -0.61 -0.21 0.00 0.36 0.00 0.00 54.97 54.45 1xsa s GLU 102 Cb -0.04 -1.50 -0.00 0.00 0.26 0.00 0.00 34.13 32.85 1xsa s GLU 102 CO 0.01 0.28 0.65 0.14 -0.54 0.00 0.00 175.26 175.80 1xsa s VAL 103 N -0.08 4.89 -1.17 3.70 -7.23 -1.21 -2.61 120.40 116.70 1xsa s VAL 103 Ca -0.01 0.77 0.17 0.00 -1.81 0.00 0.00 61.98 61.10 1xsa s VAL 103 Cb -0.10 -4.05 0.21 0.00 0.56 0.00 0.00 36.38 32.99 1xsa s VAL 103 CO 0.01 -0.24 1.54 2.29 -0.31 0.00 0.00 175.10 178.40 1xsa n LYS 104 N 6.00 0.10 -3.46 4.82 2.85 -0.93 -4.27 118.16 123.28 1xsa n LYS 104 Ca -0.01 0.17 -0.43 0.00 -1.05 0.00 0.00 58.31 57.00 1xsa n LYS 104 Cb 0.49 -1.50 -0.07 0.00 -0.65 0.00 0.00 35.03 33.29 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 -2.83 5.91 0.52 -5.58 1.01 -1.26 -4.91 116.67 109.52 1xsa s ASP 105 Ca 0.12 -1.77 0.21 0.00 0.71 0.00 0.00 52.55 51.81 1xsa s ASP 105 Cb 0.12 -2.09 1.32 0.00 1.01 0.00 0.00 42.92 43.27 1xsa s ASP 105 CO 0.30 -0.73 2.04 0.22 0.21 0.00 0.00 175.17 177.20 1xsa h TYR 106 N 8.63 0.05 -0.65 4.23 3.20 -1.96 0.28 116.97 130.76 1xsa h TYR 106 Ca -0.25 0.00 -0.14 0.00 3.14 0.00 0.00 58.73 61.48 1xsa h TYR 106 Cb 1.09 -0.02 -0.08 0.00 1.54 0.00 0.00 36.73 39.25 1xsa h TYR 106 CO 0.67 0.03 0.17 -0.25 -1.64 0.00 0.00 178.16 177.13 1xsa n ASP 107 N -4.44 4.93 -4.33 -2.11 8.00 -1.26 -5.02 116.55 112.33 1xsa n ASP 107 Ca 0.06 -3.16 -0.41 0.00 0.71 0.00 0.00 54.79 52.00 1xsa n ASP 107 Cb 0.43 -0.71 0.01 0.00 -0.02 0.00 0.00 41.12 40.83 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -0.39 0.00 0.00 177.20 177.36 1xsa n VAL 108 N -0.02 0.85 -3.01 2.53 3.14 0.99 -4.83 118.33 117.98 1xsa n VAL 108 Ca 0.36 -0.50 -0.43 0.00 -2.96 0.00 0.00 64.34 60.81 1xsa n VAL 108 Cb 1.29 -0.17 -0.05 0.00 -1.06 0.00 0.00 33.84 33.85 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 -1.22 3.26 -1.13 1.45 2.12 -1.26 -4.97 118.70 116.95 1xsa s GLU 109 Ca 0.60 -0.49 -0.21 0.00 0.36 0.00 0.00 54.97 55.23 1xsa s GLU 109 Cb -0.58 -4.04 0.06 0.00 0.26 0.00 0.00 34.13 29.83 1xsa s GLU 109 CO 0.62 -1.26 1.56 0.42 -0.54 0.00 0.00 175.26 176.05 1xsa s ILE 110 N 3.20 4.01 0.22 -3.70 -1.09 -1.26 -4.39 121.20 118.19 1xsa s ILE 110 Ca 0.23 -1.22 -0.20 0.00 -2.23 0.00 0.00 60.65 57.23 1xsa s ILE 110 Cb -0.15 -5.11 -0.08 0.00 -1.58 0.00 0.00 42.46 35.53 1xsa s ILE 110 CO 0.17 -1.97 0.73 -0.13 -1.23 0.00 0.00 174.94 172.51 1xsa s ARG 111 N 4.66 4.28 -0.39 2.79 1.81 0.65 -4.79 118.95 127.96 1xsa s ARG 111 Ca 0.49 0.90 0.02 0.00 -1.72 0.00 0.00 55.73 55.42 1xsa s ARG 111 Cb 0.02 -2.90 0.11 0.00 -0.45 0.00 0.00 34.95 31.72 1xsa s ARG 111 CO -0.03 0.40 0.13 -0.51 -0.68 0.00 0.00 175.30 174.61 1xsa s LEU 112 N -1.92 4.85 1.17 2.53 1.43 -1.26 0.67 118.68 126.14 1xsa s LEU 112 Ca 0.43 -2.27 -0.13 0.00 -1.03 0.00 0.00 54.13 51.13 1xsa s LEU 112 Cb -0.17 -1.69 0.29 0.00 0.03 0.00 0.00 46.19 44.65 1xsa s LEU 112 CO 0.21 -0.40 1.03 -0.44 0.23 0.00 0.00 176.35 176.98 1xsa s SER 113 N 0.96 0.92 -0.32 2.29 0.01 -0.95 -4.57 113.70 112.04 1xsa s SER 113 Ca 0.11 1.54 -0.16 0.00 1.31 0.00 0.00 55.95 58.75 1xsa s SER 113 Cb -0.21 -2.32 -0.17 0.00 0.21 0.00 0.00 66.02 63.53 1xsa s SER 113 CO -0.06 -4.24 1.38 0.00 0.41 0.00 0.00 173.24 170.73 1xsa n HIS 114 N -4.95 0.26 0.00 2.43 1.44 -1.26 -2.51 115.22 110.64 1xsa n HIS 114 Ca 0.03 -0.18 0.00 0.00 -2.01 0.00 0.00 57.72 55.56 1xsa n HIS 114 Cb 0.54 -1.17 0.00 0.00 0.12 0.00 0.00 29.99 29.48 1xsa n HIS 114 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92 1xsa n GLU 115 N 6.30 0.00 -4.02 -1.40 1.02 -1.26 -5.13 120.64 116.14 1xsa n GLU 115 Ca 0.25 0.00 -0.10 0.00 -0.02 0.00 0.00 57.16 57.28 1xsa n GLU 115 Cb 0.42 0.00 -0.11 0.00 -0.02 0.00 0.00 31.44 31.73 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 -0.82 0.44 -0.04 -0.32 3.76 -1.04 -4.61 115.29 112.65 1xsa s HIS 116 Ca 0.00 -0.58 0.06 0.00 -0.15 0.00 0.00 55.06 54.39 1xsa s HIS 116 Cb 0.00 -0.29 0.09 0.00 1.11 0.00 0.00 32.58 33.49 1xsa s HIS 116 CO 0.00 -0.17 1.01 0.94 -0.85 0.00 0.00 174.74 175.67 1xsa n GLN 117 N 1.37 0.50 -3.71 1.40 7.27 -1.18 -4.61 117.38 118.42 1xsa n GLN 117 Ca -0.22 -1.46 -0.12 0.00 0.07 0.00 0.00 57.00 55.27 1xsa n GLN 117 Cb 0.56 -0.82 -0.10 0.00 2.41 0.00 0.00 30.24 32.29 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 -0.90 -1.11 -0.16 1.69 0.00 -1.19 -4.93 121.76 115.16 1xsa s ALA 118 Ca 0.10 1.41 -0.16 0.00 0.00 0.00 0.00 51.96 53.31 1xsa s ALA 118 Cb 0.08 -0.84 0.04 0.00 0.00 0.00 0.00 23.12 22.41 1xsa s ALA 118 CO 0.01 -0.24 0.44 1.52 0.00 0.00 0.00 175.76 177.49 1xsa s TYR 119 N 0.75 -0.47 0.02 0.00 1.13 -1.26 -1.01 117.35 116.51 1xsa s TYR 119 Ca -0.04 1.14 -0.05 0.00 -1.41 0.00 0.00 57.07 56.71 1xsa s TYR 119 Cb -0.05 0.17 -0.01 0.00 -1.10 0.00 0.00 41.96 40.97 1xsa s TYR 119 CO -0.06 -0.25 0.08 1.03 -2.51 0.00 0.00 175.55 173.85 1xsa s ARG 120 N 0.12 0.49 -0.45 -3.49 0.52 -1.13 -4.99 118.95 110.03 1xsa s ARG 120 Ca -0.01 -0.61 -0.12 0.00 -0.52 0.00 0.00 55.73 54.47 1xsa s ARG 120 Cb -0.03 0.19 0.08 0.00 0.52 0.00 0.00 34.95 35.71 1xsa s ARG 120 CO 0.01 -0.11 0.33 -1.58 0.02 0.00 0.00 175.30 173.97 1xsa s TRP 121 N -1.95 3.30 0.43 -0.53 0.52 -1.26 -2.99 118.94 116.46 1xsa s TRP 121 Ca -0.11 -1.26 0.03 0.00 0.02 0.00 0.00 56.10 54.78 1xsa s TRP 121 Cb -0.05 -3.10 -0.03 0.00 -1.15 0.00 0.00 33.47 29.14 1xsa s TRP 121 CO -0.02 -0.84 0.06 -0.51 0.02 0.00 0.00 176.95 175.66 1xsa s LEU 122 N 1.52 2.25 0.00 2.99 1.43 0.02 -4.79 118.68 122.10 1xsa s LEU 122 Ca 0.04 -1.58 -0.03 0.00 -1.03 0.00 0.00 54.13 51.52 1xsa s LEU 122 Cb -0.24 -0.48 0.10 0.00 0.03 0.00 0.00 46.19 45.60 1xsa s LEU 122 CO 0.04 -0.79 0.65 0.61 0.23 0.00 0.00 176.35 177.09 1xsa n GLY 123 N -1.01 0.01 0.10 -3.19 0.00 -1.26 0.46 105.19 100.29 1xsa n GLY 123 Ca -0.10 -1.90 -0.10 0.00 0.00 0.00 0.00 46.02 43.92 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 0.17 0.15 0.99 5.85 -1.96 0.24 115.31 120.76 1xsa h LEU 124 Ca -0.21 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.50 1xsa h LEU 124 Cb 0.71 -0.04 -0.00 0.00 0.37 0.00 0.00 40.66 41.70 1xsa h LEU 124 CO 0.20 0.13 -0.09 1.05 -0.34 0.00 0.00 178.44 179.39 1xsa h GLU 125 N 0.22 -0.23 -0.27 1.25 4.11 -1.99 0.50 114.58 118.18 1xsa h GLU 125 Ca 0.07 0.02 -0.06 0.00 0.07 0.00 0.00 59.36 59.45 1xsa h GLU 125 Cb -0.01 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.28 1xsa h GLU 125 CO -0.03 -0.15 -0.10 1.49 0.07 0.00 0.00 179.01 180.29 1xsa h GLU 126 N -0.23 0.44 0.00 1.06 4.81 -1.91 -1.39 114.58 117.36 1xsa h GLU 126 Ca -0.01 -0.11 -0.08 0.00 -0.13 0.00 0.00 59.36 59.02 1xsa h GLU 126 Cb 0.19 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.51 1xsa h GLU 126 CO 0.02 0.54 -0.40 0.00 -0.73 0.00 0.00 179.01 178.44 1xsa h ALA 127 N 1.49 1.05 -0.35 2.92 0.00 0.07 -2.95 119.26 121.49 1xsa h ALA 127 Ca 0.08 -0.37 -0.10 0.00 0.00 0.00 0.00 54.91 54.52 1xsa h ALA 127 Cb 0.43 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1xsa h ALA 127 CO 0.02 0.51 -0.17 0.00 0.00 0.00 0.00 179.25 179.61 1xsa h GLN 129 N 0.51 0.16 -0.72 0.00 -0.00 -1.42 -2.03 115.11 111.62 1xsa h GLN 129 Ca 0.08 -0.06 -0.02 0.00 -0.00 0.00 0.00 58.65 58.65 1xsa h GLN 129 Cb 0.70 -0.01 -0.03 0.00 -0.00 0.00 0.00 27.48 28.14 1xsa h GLN 129 CO 0.05 0.48 0.37 -0.07 -0.00 0.00 0.00 178.83 179.66 1xsa h LEU 130 N -0.17 0.92 0.22 0.06 3.38 -1.54 -2.96 115.31 115.21 1xsa h LEU 130 Ca 0.02 -0.12 -0.01 0.00 0.09 0.00 0.00 57.88 57.86 1xsa h LEU 130 Cb 0.42 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.94 1xsa h LEU 130 CO 0.01 0.77 -0.10 0.00 0.09 0.00 0.00 178.44 179.21 1xsa h ALA 131 N 1.18 -0.29 0.00 1.53 0.00 -1.06 -3.37 119.26 117.26 1xsa h ALA 131 Ca 0.25 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1xsa h ALA 131 Cb 0.08 0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.98 1xsa h ALA 131 CO -0.04 -0.66 0.00 0.00 0.00 0.00 0.00 179.25 178.55 1xsa n GLN 132 N -5.21 0.00 -3.83 0.00 10.64 -0.77 -4.89 117.38 113.31 1xsa n GLN 132 Ca -0.09 0.00 -0.37 0.00 -1.83 0.00 0.00 57.00 54.71 1xsa n GLN 132 Cb 0.14 -4.24 -0.06 0.00 -0.86 0.00 0.00 30.24 25.22 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 -1.01 3.57 0.06 2.61 0.08 -1.26 -5.00 117.98 117.03 1xsa s PHE 133 Ca 0.00 0.52 -0.27 0.00 0.12 0.00 0.00 56.93 57.30 1xsa s PHE 133 Cb 0.00 -2.00 -0.17 0.00 -0.57 0.00 0.00 43.02 40.28 1xsa s PHE 133 CO 0.00 0.65 1.57 -0.22 -0.10 0.00 0.00 175.22 177.12 1xsa h LYS 134 N 5.29 -0.36 -0.81 0.44 3.64 -1.92 0.33 116.57 123.19 1xsa h LYS 134 Ca -0.52 0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 58.87 1xsa h LYS 134 Cb 1.21 0.08 -0.04 0.00 -0.41 0.00 0.00 32.23 33.08 1xsa h LYS 134 CO 0.62 -0.17 0.45 0.93 -2.27 0.00 0.00 179.45 179.00 1xsa h GLU 135 N -0.48 1.12 -0.35 1.90 4.39 -1.95 -1.28 114.58 117.93 1xsa h GLU 135 Ca -0.04 -0.12 -0.06 0.00 0.34 0.00 0.00 59.36 59.48 1xsa h GLU 135 Cb 0.36 -0.22 -0.01 0.00 -0.10 0.00 0.00 28.75 28.77 1xsa h GLU 135 CO 0.06 0.82 -0.00 1.98 -1.16 0.00 0.00 179.01 180.71 1xsa h MET 136 N 1.13 0.61 -0.31 2.33 4.05 -1.85 0.29 114.93 121.17 1xsa h MET 136 Ca 0.29 -0.20 0.02 0.00 -0.28 0.00 0.00 59.70 59.53 1xsa h MET 136 Cb 0.02 -0.05 -0.03 0.00 -0.80 0.00 0.00 31.60 30.74 1xsa h MET 136 CO -0.05 0.73 0.15 -0.22 0.23 0.00 0.00 176.91 177.75 1xsa h LYS 137 N 0.42 0.30 -0.18 0.39 3.64 0.20 -0.39 116.57 120.95 1xsa h LYS 137 Ca 0.10 -0.02 -0.09 0.00 -1.27 0.00 0.00 60.65 59.37 1xsa h LYS 137 Cb 0.46 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.20 1xsa h LYS 137 CO 0.02 0.20 -0.28 0.00 -2.27 0.00 0.00 179.45 177.12 1xsa h ALA 138 N 1.17 1.19 -0.14 5.00 0.00 -1.10 -0.16 119.26 125.22 1xsa h ALA 138 Ca 0.13 -0.34 0.01 0.00 0.00 0.00 0.00 54.91 54.71 1xsa h ALA 138 Cb 0.06 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1xsa h ALA 138 CO -0.10 0.53 0.06 0.00 0.00 0.00 0.00 179.25 179.74 1xsa h ALA 139 N 1.40 0.16 -0.47 0.00 0.00 0.88 3.74 119.26 124.97 1xsa h ALA 139 Ca 0.04 0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.85 1xsa h ALA 139 Cb 0.66 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 1xsa h ALA 139 CO 0.05 -0.38 -0.13 -0.07 0.00 0.00 0.00 179.25 178.72 1xsa h LEU 140 N 0.14 0.92 -0.00 0.00 3.38 -0.89 0.89 115.31 119.75 1xsa h LEU 140 Ca 0.06 -0.37 -0.00 0.00 0.09 0.00 0.00 57.88 57.65 1xsa h LEU 140 Cb 0.01 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 40.51 1xsa h LEU 140 CO -0.04 1.08 -0.00 -0.61 0.09 0.00 0.00 178.44 178.96 1xsa h GLN 141 N 0.76 0.01 -0.53 1.13 4.15 -0.49 0.21 115.11 120.35 1xsa h GLN 141 Ca 0.11 -0.01 -0.07 0.00 0.77 0.00 0.00 58.65 59.46 1xsa h GLN 141 Cb 0.69 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.36 1xsa h GLN 141 CO 0.05 0.49 0.04 0.93 -1.93 0.00 0.00 178.83 178.41 1xsa h GLU 142 N -0.47 0.87 -0.58 1.69 4.39 0.71 -0.99 114.58 120.20 1xsa h GLU 142 Ca 0.00 -0.22 -0.04 0.00 0.34 0.00 0.00 59.36 59.44 1xsa h GLU 142 Cb 0.49 -0.11 -0.03 0.00 -0.10 0.00 0.00 28.75 29.01 1xsa h GLU 142 CO 0.00 0.84 0.23 0.78 -1.16 0.00 0.00 179.01 179.69 1xsa h GLY 143 N 0.99 0.94 1.41 -3.84 0.00 0.91 -1.90 103.07 101.58 1xsa h GLY 143 Ca 0.16 -0.52 -0.00 0.00 0.00 0.00 0.00 47.33 46.97 1xsa h GLY 143 CO 0.01 0.49 0.34 0.45 0.00 0.00 0.00 176.54 177.84 1xsa h HIS 144 N 0.81 0.76 -0.16 5.60 3.86 0.08 -2.07 115.15 124.03 1xsa h HIS 144 Ca 0.19 0.00 0.04 0.00 -1.16 0.00 0.00 60.37 59.45 1xsa h HIS 144 Cb 0.21 -0.25 -0.04 0.00 1.06 0.00 0.00 27.41 28.39 1xsa h HIS 144 CO 0.01 0.51 -0.10 0.37 0.86 0.00 0.00 177.93 179.58 1xsa h GLN 145 N 0.80 -0.10 -0.54 2.45 4.15 -0.37 -1.61 115.11 119.88 1xsa h GLN 145 Ca 0.21 0.01 -0.03 0.00 0.77 0.00 0.00 58.65 59.61 1xsa h GLN 145 Cb -0.03 0.02 -0.02 0.00 0.21 0.00 0.00 27.48 27.66 1xsa h GLN 145 CO -0.04 -0.07 0.24 0.35 -1.93 0.00 0.00 178.83 177.38 1xsa h PHE 146 N -0.10 0.80 -1.00 3.99 3.04 -1.26 -2.56 116.94 119.85 1xsa h PHE 146 Ca 0.09 -0.05 0.14 0.00 3.98 0.00 0.00 57.97 62.14 1xsa h PHE 146 Cb 0.24 -0.24 -0.09 0.00 2.56 0.00 0.00 35.95 38.41 1xsa h PHE 146 CO -0.24 0.64 0.62 -0.07 -2.02 0.00 0.00 178.31 177.24 1xsa h LEU 147 N 0.73 0.87 -1.71 0.59 3.38 -0.73 0.61 115.31 119.06 1xsa h LEU 147 Ca 0.18 0.07 -0.04 0.00 0.09 0.00 0.00 57.88 58.18 1xsa h LEU 147 Cb 0.16 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.81 1xsa h LEU 147 CO -0.02 0.41 -0.18 0.00 0.09 0.00 0.00 178.44 178.74 1xsa n SER 149 N -3.85 0.16 -0.31 0.00 7.64 0.21 -4.23 113.62 113.24 1xsa n SER 149 Ca -0.02 -0.36 0.00 0.00 1.01 0.00 0.00 58.87 59.50 1xsa n SER 149 Cb 0.27 -0.19 0.00 0.00 -1.01 0.00 0.00 64.21 63.29 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 -1.15 0.00 0.94 0.44 5.41 -0.49 -4.90 119.36 119.61 1xsa n ILE 150 Ca 0.15 0.00 0.04 0.00 1.00 0.00 0.00 62.75 63.94 1xsa n ILE 150 Cb 0.24 0.00 0.12 0.00 -0.71 0.00 0.00 39.64 39.29 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 1.81 -0.16 0.38 1.02 -1.26 -3.97 120.64 118.46 1xsa n GLU 151 Ca 0.00 -0.96 -0.02 0.00 -0.02 0.00 0.00 57.16 56.16 1xsa n GLU 151 Cb 0.00 -1.37 0.19 0.00 -0.02 0.00 0.00 31.44 30.24 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 3.22 1.25 0.00 0.62 0.00 -1.82 -3.52 119.26 119.01 1xsa h ALA 152 Ca 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.73 1xsa h ALA 152 Cb 0.54 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.09 1xsa h ALA 152 CO 0.05 0.54 0.00 -0.11 0.00 0.00 0.00 179.25 179.73