#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 4.14 -0.06 1.61 0.04 -1.26 -4.93 135.00 134.54 1xsa s PRO 2 Ca 0.00 1.73 0.07 0.00 0.04 0.00 0.00 61.00 62.84 1xsa s PRO 2 Cb 0.00 -2.68 0.31 0.00 0.04 0.00 0.00 34.50 32.18 1xsa s PRO 2 CO 0.00 -0.22 1.10 1.28 0.04 0.00 0.00 177.00 179.20 1xsa n LEU 3 N 0.12 2.42 0.00 -3.56 4.77 -1.26 -4.98 117.00 114.52 1xsa n LEU 3 Ca 0.04 -1.22 0.00 0.00 -0.03 0.00 0.00 56.01 54.80 1xsa n LEU 3 Cb 0.47 -0.43 0.00 0.00 -2.33 0.00 0.00 43.42 41.14 1xsa n LEU 3 CO 0.49 0.41 0.00 0.61 -1.33 0.00 0.00 177.39 177.57 1xsa n GLY 4 N 0.55 -1.11 3.30 -0.72 0.00 -1.26 -3.84 105.19 102.11 1xsa n GLY 4 Ca 0.11 -2.12 -0.31 0.00 0.00 0.00 0.00 46.02 43.70 1xsa n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1xsa s SER 5 N -4.00 -1.18 0.55 1.61 0.01 -1.26 -4.95 113.70 104.48 1xsa s SER 5 Ca 0.00 0.79 -0.04 0.00 1.31 0.00 0.00 55.95 58.01 1xsa s SER 5 Cb 0.00 -1.09 0.06 0.00 0.21 0.00 0.00 66.02 65.20 1xsa s SER 5 CO 0.00 -5.43 0.13 0.23 0.41 0.00 0.00 173.24 168.58 1xsa n MET 6 N -5.67 0.40 -2.92 12.44 0.00 -1.26 -4.80 117.12 115.30 1xsa n MET 6 Ca 0.14 -0.22 -0.42 0.00 0.00 0.00 0.00 57.70 57.20 1xsa n MET 6 Cb 0.60 -0.66 -0.05 0.00 0.00 0.00 0.00 33.22 33.12 1xsa n MET 6 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1xsa s ALA 7 N -2.02 3.62 0.00 3.04 0.00 -1.26 -4.93 121.76 120.22 1xsa s ALA 7 Ca 0.10 -0.22 0.00 0.00 0.00 0.00 0.00 51.96 51.85 1xsa s ALA 7 Cb -0.02 -3.26 0.00 0.00 0.00 0.00 0.00 23.12 19.84 1xsa s ALA 7 CO 0.09 -0.96 0.00 1.28 0.00 0.00 0.00 175.76 176.16 1xsa n LEU 8 N 6.02 0.01 -4.26 0.00 4.77 -1.26 -4.84 117.00 117.44 1xsa n LEU 8 Ca 0.05 0.01 -0.33 0.00 -0.03 0.00 0.00 56.01 55.70 1xsa n LEU 8 Cb 0.48 -0.37 -0.16 0.00 -2.33 0.00 0.00 43.42 41.05 1xsa n LEU 8 CO 0.47 -0.37 -0.49 0.00 -1.33 0.00 0.00 177.39 175.67 1xsa s ARG 9 N -0.73 3.19 0.42 3.23 1.70 -1.26 -0.71 118.95 124.79 1xsa s ARG 9 Ca 0.00 -0.77 0.06 0.00 -0.47 0.00 0.00 55.73 54.55 1xsa s ARG 9 Cb 0.00 -2.55 -0.07 0.00 -0.57 0.00 0.00 34.95 31.76 1xsa s ARG 9 CO 0.00 0.07 0.01 0.00 -1.08 0.00 0.00 175.30 174.30 1xsa s ALA 10 N 0.66 3.30 -0.01 7.88 0.00 0.61 -2.66 121.76 131.54 1xsa s ALA 10 Ca -0.09 -1.97 -0.05 0.00 0.00 0.00 0.00 51.96 49.85 1xsa s ALA 10 Cb -0.16 0.17 0.00 0.00 0.00 0.00 0.00 23.12 23.13 1xsa s ALA 10 CO 0.02 -0.11 0.11 0.00 0.00 0.00 0.00 175.76 175.78 1xsa s GLY 12 N -0.97 1.57 -0.15 0.00 0.00 0.70 -2.60 107.32 105.88 1xsa s GLY 12 Ca -0.11 -1.70 0.00 0.00 0.00 0.00 0.00 44.72 42.92 1xsa s GLY 12 CO 0.01 -1.32 -0.16 1.08 0.00 0.00 0.00 173.10 172.71 1xsa s LEU 13 N -3.20 2.46 -0.97 0.66 1.43 -0.96 -1.40 118.68 116.71 1xsa s LEU 13 Ca 0.37 -0.47 -0.24 0.00 -1.03 0.00 0.00 54.13 52.76 1xsa s LEU 13 Cb 0.05 -1.56 -0.05 0.00 0.03 0.00 0.00 46.19 44.66 1xsa s LEU 13 CO 0.16 0.09 1.93 -0.63 0.23 0.00 0.00 176.35 178.13 1xsa s ILE 14 N 0.77 3.49 0.14 -0.59 -1.09 1.44 -4.57 121.20 120.80 1xsa s ILE 14 Ca -0.06 -0.52 -0.28 0.00 -2.23 0.00 0.00 60.65 57.56 1xsa s ILE 14 Cb -0.15 -4.18 -0.07 0.00 -1.58 0.00 0.00 42.46 36.48 1xsa s ILE 14 CO 0.00 -1.00 0.86 -0.63 -1.23 0.00 0.00 174.94 172.95 1xsa s ILE 15 N 10.07 4.43 0.13 2.92 1.01 -1.26 -1.53 121.20 136.96 1xsa s ILE 15 Ca 0.69 1.87 -0.13 0.00 0.00 0.00 0.00 60.65 63.08 1xsa s ILE 15 Cb -0.05 -4.23 0.02 0.00 0.01 0.00 0.00 42.46 38.21 1xsa s ILE 15 CO 0.02 0.42 0.33 0.72 0.00 0.00 0.00 174.94 176.43 1xsa s PHE 16 N -0.57 0.01 -0.22 3.97 -0.12 -0.85 -2.28 117.98 117.92 1xsa s PHE 16 Ca 0.41 -0.37 -0.01 0.00 -0.05 0.00 0.00 56.93 56.90 1xsa s PHE 16 Cb -0.23 0.12 0.02 0.00 -0.63 0.00 0.00 43.02 42.30 1xsa s PHE 16 CO 0.28 -0.68 -0.10 0.50 -0.05 0.00 0.00 175.22 175.17 1xsa s ARG 17 N -3.85 2.98 -0.35 1.99 3.52 -0.54 -2.77 118.95 119.93 1xsa s ARG 17 Ca 0.06 -0.87 -0.21 0.00 -0.13 0.00 0.00 55.73 54.58 1xsa s ARG 17 Cb 0.03 -2.87 0.00 0.00 -1.56 0.00 0.00 34.95 30.55 1xsa s ARG 17 CO -0.09 -0.31 0.67 0.50 -0.81 0.00 0.00 175.30 175.27 1xsa s ARG 18 N 1.34 3.73 0.76 5.12 3.52 -1.21 -2.51 118.95 129.70 1xsa s ARG 18 Ca 0.02 0.15 -0.03 0.00 -0.13 0.00 0.00 55.73 55.75 1xsa s ARG 18 Cb -0.15 -3.80 0.15 0.00 -1.56 0.00 0.00 34.95 29.60 1xsa s ARG 18 CO -0.07 -0.74 1.04 0.00 -0.81 0.00 0.00 175.30 174.72 1xsa h LEU 20 N 0.00 0.75 -7.28 0.00 3.38 -1.97 -3.46 115.31 106.74 1xsa h LEU 20 Ca -0.34 -0.20 0.15 0.00 0.09 0.00 0.00 57.88 57.58 1xsa h LEU 20 Cb 1.20 -0.20 -0.12 0.00 0.09 0.00 0.00 40.66 41.63 1xsa h LEU 20 CO 0.34 0.76 0.51 -0.51 0.09 0.00 0.00 178.44 179.63 1xsa s ILE 21 N -5.42 0.00 0.48 1.22 2.07 -1.26 -5.02 121.20 113.26 1xsa s ILE 21 Ca -0.13 -0.28 -0.23 0.00 -1.41 0.00 0.00 60.65 58.60 1xsa s ILE 21 Cb 0.12 -1.44 -0.07 0.00 0.13 0.00 0.00 42.46 41.20 1xsa s ILE 21 CO 0.79 0.00 1.30 -2.84 -1.91 0.00 0.00 174.94 172.28 1xsa s PRO 22 N -3.14 3.56 0.00 3.50 0.02 -1.26 -4.30 135.00 133.38 1xsa s PRO 22 Ca 0.08 2.11 0.00 0.00 0.02 0.00 0.00 61.00 63.21 1xsa s PRO 22 Cb -0.01 -2.46 0.00 0.00 0.02 0.00 0.00 34.50 32.06 1xsa s PRO 22 CO -0.04 -0.81 0.00 1.63 -0.33 0.00 0.00 177.00 177.45 1xsa n LYS 23 N -0.52 0.00 -0.04 5.54 5.02 -1.26 -4.93 118.16 121.97 1xsa n LYS 23 Ca 0.07 0.00 -0.11 0.00 -2.02 0.00 0.00 58.31 56.25 1xsa n LYS 23 Cb 0.45 0.00 -0.14 0.00 -0.02 0.00 0.00 35.03 35.32 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 1.59 0.00 -0.18 0.24 -1.26 -4.83 118.33 113.89 1xsa n VAL 24 Ca 0.00 -0.78 0.00 0.00 -2.04 0.00 0.00 64.34 61.52 1xsa n VAL 24 Cb 0.00 -1.06 0.00 0.00 -1.47 0.00 0.00 33.84 31.31 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 -3.07 0.00 -0.03 -1.34 4.64 -1.26 -4.96 116.55 110.53 1xsa n ASP 25 Ca -0.23 0.00 0.14 0.00 -1.38 0.00 0.00 54.79 53.32 1xsa n ASP 25 Cb 1.07 0.00 0.61 0.00 -1.04 0.00 0.00 41.12 41.76 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 0.19 -1.30 1.67 3.02 -1.26 -4.96 115.26 112.62 1xsa n ASN 26 Ca 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 54.58 54.50 1xsa n ASN 26 Cb 0.00 -0.23 0.00 0.00 -0.61 0.00 0.00 39.78 38.94 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 -1.30 -4.08 0.25 6.41 5.03 -1.26 -4.34 115.26 115.97 1xsa n ASN 27 Ca 0.11 0.82 0.17 0.00 0.87 0.00 0.00 54.58 56.55 1xsa n ASN 27 Cb 0.30 -3.24 0.78 0.00 -1.02 0.00 0.00 39.78 36.59 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 0.40 1.00 -3.30 5.41 0.00 -1.88 -3.41 119.26 117.47 1xsa h ALA 28 Ca 0.00 0.00 -0.65 0.00 0.00 0.00 0.00 54.91 54.26 1xsa h ALA 28 Cb 0.34 0.00 -0.25 0.00 0.00 0.00 0.00 17.79 17.89 1xsa h ALA 28 CO 0.00 0.00 -0.72 0.42 0.00 0.00 0.00 179.25 178.95 1xsa s ILE 29 N -3.71 3.39 0.10 0.00 1.01 -1.24 0.31 121.20 121.07 1xsa s ILE 29 Ca -0.00 -0.54 0.03 0.00 0.00 0.00 0.00 60.65 60.14 1xsa s ILE 29 Cb 0.10 -2.46 -0.04 0.00 0.01 0.00 0.00 42.46 40.07 1xsa s ILE 29 CO 0.44 0.51 -0.09 -1.61 0.00 0.00 0.00 174.94 174.19 1xsa s GLU 30 N 0.38 0.87 -0.02 2.79 2.02 -1.04 -4.65 118.70 119.05 1xsa s GLU 30 Ca -0.08 -1.25 0.02 0.00 0.02 0.00 0.00 54.97 53.68 1xsa s GLU 30 Cb -0.15 -0.44 -0.03 0.00 0.10 0.00 0.00 34.13 33.60 1xsa s GLU 30 CO 0.04 0.05 -0.03 -0.06 0.02 0.00 0.00 175.26 175.28 1xsa s PHE 31 N -2.91 2.99 -0.35 1.61 0.08 1.49 -1.46 117.98 119.43 1xsa s PHE 31 Ca 0.09 0.04 -0.06 0.00 0.12 0.00 0.00 56.93 57.11 1xsa s PHE 31 Cb 0.00 -1.66 0.05 0.00 -0.57 0.00 0.00 43.02 40.84 1xsa s PHE 31 CO -0.01 0.41 0.12 -1.17 -0.10 0.00 0.00 175.22 174.47 1xsa s LEU 32 N -1.33 4.46 0.40 -0.37 2.96 -0.97 0.00 118.68 123.83 1xsa s LEU 32 Ca 0.17 -1.26 0.08 0.00 -0.22 0.00 0.00 54.13 52.89 1xsa s LEU 32 Cb -0.11 -1.87 -0.03 0.00 0.50 0.00 0.00 46.19 44.68 1xsa s LEU 32 CO 0.07 -0.36 0.34 -0.76 -1.32 0.00 0.00 176.35 174.32 1xsa s LEU 33 N 1.37 3.39 -0.03 -0.68 1.43 -1.10 -4.67 118.68 118.39 1xsa s LEU 33 Ca -0.01 -0.74 0.04 0.00 -1.03 0.00 0.00 54.13 52.39 1xsa s LEU 33 Cb -0.20 -2.02 -0.00 0.00 0.03 0.00 0.00 46.19 44.00 1xsa s LEU 33 CO 0.02 -0.59 -0.14 -0.76 0.23 0.00 0.00 176.35 175.11 1xsa s LEU 34 N -4.08 1.89 -0.42 1.79 1.43 0.11 -2.64 118.68 116.75 1xsa s LEU 34 Ca 0.46 -0.29 -0.11 0.00 -1.03 0.00 0.00 54.13 53.16 1xsa s LEU 34 Cb -0.03 -0.81 0.07 0.00 0.03 0.00 0.00 46.19 45.45 1xsa s LEU 34 CO 0.27 0.13 0.28 -1.58 0.23 0.00 0.00 176.35 175.68 1xsa s GLN 35 N 0.04 2.74 0.20 1.70 0.74 0.17 -0.07 119.66 125.17 1xsa s GLN 35 Ca -0.02 -1.36 -0.31 0.00 0.05 0.00 0.00 55.36 53.71 1xsa s GLN 35 Cb -0.10 -3.86 -0.11 0.00 1.10 0.00 0.00 33.01 30.05 1xsa s GLN 35 CO 0.01 -0.93 1.59 0.00 -0.55 0.00 0.00 175.29 175.41 1xsa s ALA 36 N 1.50 3.79 -1.06 1.58 0.00 -0.86 -2.97 121.76 123.74 1xsa s ALA 36 Ca 0.03 1.43 0.20 0.00 0.00 0.00 0.00 51.96 53.62 1xsa s ALA 36 Cb -0.23 -3.63 -0.19 0.00 0.00 0.00 0.00 23.12 19.08 1xsa s ALA 36 CO 0.04 -0.82 0.86 0.45 0.00 0.00 0.00 175.76 176.29 1xsa n SER 37 N 3.60 1.07 -0.63 0.00 2.88 -1.26 -2.94 113.62 116.34 1xsa n SER 37 Ca 0.13 -1.03 0.08 0.00 -1.33 0.00 0.00 58.87 56.72 1xsa n SER 37 Cb 0.38 0.93 0.26 0.00 -0.75 0.00 0.00 64.21 65.03 1xsa n SER 37 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1xsa n ASP 38 N -1.27 1.86 0.00 -3.46 10.43 -1.26 -4.81 116.55 118.04 1xsa n ASP 38 Ca 0.04 -1.87 0.00 0.00 2.57 0.00 0.00 54.79 55.54 1xsa n ASP 38 Cb 0.33 -0.18 0.00 0.00 1.84 0.00 0.00 41.12 43.10 1xsa n ASP 38 CO 0.00 0.00 0.00 0.61 -1.07 0.00 0.00 177.20 176.74 1xsa n GLY 39 N 1.11 2.55 0.79 0.44 0.00 -1.26 -5.00 105.19 103.82 1xsa n GLY 39 Ca 0.14 -0.15 0.07 0.00 0.00 0.00 0.00 46.02 46.08 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 0.89 -1.68 -0.61 -0.00 -1.26 -5.00 119.36 111.70 1xsa n ILE 40 Ca 0.00 -0.95 -0.00 0.00 -0.00 0.00 0.00 62.75 61.80 1xsa n ILE 40 Cb 0.00 0.58 0.00 0.00 -0.00 0.00 0.00 39.64 40.22 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 0.79 -0.39 -4.62 4.28 8.25 -1.15 -5.08 115.22 117.30 1xsa n HIS 41 Ca 0.14 0.15 -0.29 0.00 -0.26 0.00 0.00 57.72 57.47 1xsa n HIS 41 Cb 0.46 -1.82 -0.14 0.00 1.12 0.00 0.00 29.99 29.61 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 -2.38 2.20 -0.03 4.41 -3.43 -1.25 -4.90 115.29 109.91 1xsa s HIS 42 Ca 0.01 -0.40 -0.17 0.00 -0.80 0.00 0.00 55.06 53.71 1xsa s HIS 42 Cb -0.00 -1.26 -0.05 0.00 -1.43 0.00 0.00 32.58 29.83 1xsa s HIS 42 CO 0.09 0.21 0.46 -1.58 -2.00 0.00 0.00 174.74 171.93 1xsa s TRP 43 N -0.94 3.67 -0.15 0.38 0.52 -1.26 -2.04 118.94 119.12 1xsa s TRP 43 Ca 0.12 1.01 -0.30 0.00 0.02 0.00 0.00 56.10 56.95 1xsa s TRP 43 Cb -0.10 -2.43 0.12 0.00 -1.15 0.00 0.00 33.47 29.92 1xsa s TRP 43 CO 0.04 0.46 0.97 -0.08 0.02 0.00 0.00 176.95 178.35 1xsa s THR 44 N -0.46 0.00 0.76 2.01 -1.32 0.89 -4.58 115.64 112.94 1xsa s THR 44 Ca 0.25 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.63 1xsa s THR 44 Cb -0.17 -1.00 0.05 0.00 -1.51 0.00 0.00 72.50 69.87 1xsa s THR 44 CO 0.13 0.00 1.08 -2.16 -2.21 0.00 0.00 174.62 171.46 1xsa s PRO 45 N -1.06 2.39 -0.23 7.08 0.04 -1.26 0.06 135.00 142.02 1xsa s PRO 45 Ca -0.02 1.02 -0.33 0.00 0.04 0.00 0.00 61.00 61.70 1xsa s PRO 45 Cb -0.01 -1.92 -0.10 0.00 0.04 0.00 0.00 34.50 32.51 1xsa s PRO 45 CO 0.02 -1.50 2.09 -0.35 0.04 0.00 0.00 177.00 177.30 1xsa n PRO 46 N -3.41 1.68 -3.63 0.56 -0.04 -1.26 -4.85 135.00 124.06 1xsa n PRO 46 Ca 0.08 0.53 -0.04 0.00 -0.04 0.00 0.00 63.50 64.02 1xsa n PRO 46 Cb 0.54 -2.73 -0.06 0.00 -0.04 0.00 0.00 33.50 31.20 1xsa n PRO 46 CO 0.00 0.00 0.00 -1.59 -0.04 0.00 0.00 175.50 173.87 1xsa s LYS 47 N 5.53 0.58 0.22 0.54 -2.85 -1.26 -2.26 119.74 120.25 1xsa s LYS 47 Ca 1.02 1.11 0.06 0.00 -1.00 0.00 0.00 55.97 57.16 1xsa s LYS 47 Cb -0.66 0.28 -0.05 0.00 -2.06 0.00 0.00 37.83 35.34 1xsa s LYS 47 CO 0.46 -0.14 -0.09 0.20 0.10 0.00 0.00 175.35 175.88 1xsa s GLY 48 N 1.86 1.51 1.10 0.59 0.00 -1.07 -4.89 107.32 106.41 1xsa s GLY 48 Ca -0.09 -1.72 -0.13 0.00 0.00 0.00 0.00 44.72 42.78 1xsa s GLY 48 CO -0.18 -1.74 1.06 -1.58 0.00 0.00 0.00 173.10 170.66 1xsa s HIS 49 N -3.11 1.65 -0.20 1.90 2.46 -1.26 -2.34 115.29 114.39 1xsa s HIS 49 Ca 0.25 0.99 -0.17 0.00 0.47 0.00 0.00 55.06 56.60 1xsa s HIS 49 Cb 0.02 -3.20 -0.04 0.00 -0.13 0.00 0.00 32.58 29.23 1xsa s HIS 49 CO 0.08 -3.43 0.45 0.54 -2.47 0.00 0.00 174.74 169.91 1xsa s VAL 50 N -2.76 5.16 0.41 0.89 0.11 -1.09 -4.80 120.40 118.32 1xsa s VAL 50 Ca 0.67 0.81 -0.15 0.00 -2.93 0.00 0.00 61.98 60.38 1xsa s VAL 50 Cb -0.20 -3.78 -0.08 0.00 -1.53 0.00 0.00 36.38 30.79 1xsa s VAL 50 CO 0.60 0.22 0.84 -1.61 -3.33 0.00 0.00 175.10 171.82 1xsa s GLU 51 N 1.48 3.96 0.00 1.54 2.02 -1.26 -4.88 118.70 121.55 1xsa s GLU 51 Ca 0.21 0.75 0.00 0.00 0.02 0.00 0.00 54.97 55.95 1xsa s GLU 51 Cb -0.15 -2.30 0.00 0.00 0.10 0.00 0.00 34.13 31.78 1xsa s GLU 51 CO 0.09 -0.04 0.21 -0.35 0.02 0.00 0.00 175.26 175.18 1xsa n PRO 52 N -1.01 0.00 -2.67 0.39 -0.04 -1.25 -1.79 135.00 128.62 1xsa n PRO 52 Ca 0.04 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.42 1xsa n PRO 52 Cb 0.54 -1.27 0.04 0.00 -0.04 0.00 0.00 33.50 32.77 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 -0.66 1.52 0.00 0.55 0.00 -1.26 -5.10 105.19 100.25 1xsa n GLY 53 Ca 0.00 -1.22 0.00 0.00 0.00 0.00 0.00 46.02 44.80 1xsa n GLY 53 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1xsa n GLU 54 N -0.12 0.00 -4.45 1.61 -0.58 -0.74 -5.13 120.64 111.23 1xsa n GLU 54 Ca 0.08 0.00 -0.24 0.00 -0.42 0.00 0.00 57.16 56.59 1xsa n GLU 54 Cb 0.82 0.00 -0.08 0.00 -0.57 0.00 0.00 31.44 31.61 1xsa n GLU 54 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 1xsa s ASP 55 N 0.17 2.42 -0.01 1.62 3.68 -1.26 -4.94 116.67 118.35 1xsa s ASP 55 Ca 0.00 -1.68 -0.12 0.00 2.13 0.00 0.00 52.55 52.88 1xsa s ASP 55 Cb 0.00 0.51 -0.06 0.00 -1.45 0.00 0.00 42.92 41.91 1xsa s ASP 55 CO 0.00 -0.96 0.73 0.44 0.13 0.00 0.00 175.17 175.51 1xsa h ASP 56 N 1.91 -0.36 -0.37 -0.34 3.32 -1.98 -1.51 116.42 117.09 1xsa h ASP 56 Ca -0.33 0.01 -0.09 0.00 0.02 0.00 0.00 57.03 56.64 1xsa h ASP 56 Cb 1.26 0.09 -0.01 0.00 0.22 0.00 0.00 39.33 40.89 1xsa h ASP 56 CO 0.52 -0.13 -0.12 0.25 -1.72 0.00 0.00 179.24 178.03 1xsa h LEU 57 N -0.67 0.74 -1.47 1.55 5.85 -1.97 -2.24 115.31 117.11 1xsa h LEU 57 Ca -0.04 -0.38 0.17 0.00 0.84 0.00 0.00 57.88 58.47 1xsa h LEU 57 Cb 0.32 -0.20 -0.06 0.00 0.37 0.00 0.00 40.66 41.09 1xsa h LEU 57 CO 0.07 0.95 0.56 -0.33 -0.34 0.00 0.00 178.44 179.36 1xsa h GLU 58 N 0.52 0.47 -0.48 1.25 4.39 -1.97 0.69 114.58 119.44 1xsa h GLU 58 Ca 0.09 -0.03 -0.06 0.00 0.34 0.00 0.00 59.36 59.71 1xsa h GLU 58 Cb 0.65 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 29.17 1xsa h GLU 58 CO 0.04 0.31 0.09 1.15 -1.16 0.00 0.00 179.01 179.44 1xsa h THR 59 N 0.48 1.25 -0.27 1.13 2.02 -0.70 1.65 112.91 118.47 1xsa h THR 59 Ca 0.44 -0.90 -0.02 0.00 0.77 0.00 0.00 66.41 66.70 1xsa h THR 59 Cb 0.96 0.90 -0.01 0.00 -1.74 0.00 0.00 68.15 68.26 1xsa h THR 59 CO -0.17 0.32 0.10 0.00 0.37 0.00 0.00 175.52 176.14 1xsa h ALA 60 N 0.97 0.35 -0.42 6.16 0.00 0.59 0.17 119.26 127.07 1xsa h ALA 60 Ca 0.15 -0.13 -0.03 0.00 0.00 0.00 0.00 54.91 54.90 1xsa h ALA 60 Cb 0.38 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 1xsa h ALA 60 CO 0.01 -0.04 0.15 -0.07 0.00 0.00 0.00 179.25 179.29 1xsa h LEU 61 N 0.27 0.55 0.01 0.00 3.38 0.39 0.79 115.31 120.69 1xsa h LEU 61 Ca 0.09 -0.06 -0.00 0.00 0.09 0.00 0.00 57.88 57.99 1xsa h LEU 61 Cb 0.21 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.82 1xsa h LEU 61 CO -0.01 0.51 -0.01 -0.09 0.09 0.00 0.00 178.44 178.94 1xsa h ARG 62 N 0.60 -0.01 -0.03 1.13 2.43 0.36 -2.63 114.38 116.23 1xsa h ARG 62 Ca 0.14 0.00 -0.16 0.00 -0.81 0.00 0.00 59.98 59.16 1xsa h ARG 62 Cb 0.15 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.69 1xsa h ARG 62 CO -0.01 0.09 -0.69 0.00 -1.51 0.00 0.00 179.97 177.84 1xsa h ALA 63 N 0.88 0.79 -0.38 2.80 0.00 -0.13 -1.93 119.26 121.29 1xsa h ALA 63 Ca -0.00 -0.61 0.07 0.00 0.00 0.00 0.00 54.91 54.37 1xsa h ALA 63 Cb 0.11 -0.09 -0.07 0.00 0.00 0.00 0.00 17.79 17.74 1xsa h ALA 63 CO 0.00 0.81 -0.05 1.15 0.00 0.00 0.00 179.25 181.17 1xsa h THR 64 N 0.10 0.67 0.04 0.00 2.02 0.85 2.88 112.91 119.47 1xsa h THR 64 Ca -0.02 -0.02 -0.17 0.00 0.77 0.00 0.00 66.41 66.98 1xsa h THR 64 Cb 1.23 0.61 0.02 0.00 -1.74 0.00 0.00 68.15 68.27 1xsa h THR 64 CO 0.10 0.01 -0.69 0.06 0.37 0.00 0.00 175.52 175.37 1xsa h GLN 65 N 0.05 0.39 -0.19 6.66 3.07 -0.08 -2.23 115.11 122.78 1xsa h GLN 65 Ca 0.18 -0.48 -0.09 0.00 0.09 0.00 0.00 58.65 58.36 1xsa h GLN 65 Cb 0.27 0.15 -0.00 0.00 0.08 0.00 0.00 27.48 27.98 1xsa h GLN 65 CO -0.35 1.15 -0.23 0.93 0.09 0.00 0.00 178.83 180.42 1xsa h GLU 66 N -0.16 0.49 0.06 0.06 4.39 -0.88 1.69 114.58 120.24 1xsa h GLU 66 Ca -0.10 -0.27 -0.25 0.00 0.34 0.00 0.00 59.36 59.08 1xsa h GLU 66 Cb 1.43 0.02 0.00 0.00 -0.10 0.00 0.00 28.75 30.10 1xsa h GLU 66 CO 0.13 0.86 -1.08 0.93 -1.16 0.00 0.00 179.01 178.69 1xsa h GLU 67 N 0.15 0.32 0.00 2.33 5.08 0.50 -2.73 114.58 120.24 1xsa h GLU 67 Ca 0.03 -0.43 -0.00 0.00 -1.00 0.00 0.00 59.36 57.95 1xsa h GLU 67 Cb 0.79 0.14 -0.00 0.00 0.50 0.00 0.00 28.75 30.18 1xsa h GLU 67 CO 0.05 1.15 -1.27 0.00 -1.00 0.00 0.00 179.01 177.94 1xsa n ALA 68 N -2.53 2.20 -0.17 3.43 0.00 -0.92 -4.43 120.51 118.09 1xsa n ALA 68 Ca -0.07 -0.15 0.00 0.00 0.00 0.00 0.00 53.44 53.22 1xsa n ALA 68 Cb 0.92 -0.19 0.00 0.00 0.00 0.00 0.00 19.45 20.19 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 2.19 0.68 3.69 0.00 0.00 0.58 0.14 105.19 112.47 1xsa n GLY 69 Ca -0.01 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.65 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 -2.24 5.37 0.32 -0.61 1.01 -0.89 -4.33 121.20 119.83 1xsa s ILE 70 Ca 0.00 0.21 0.04 0.00 0.00 0.00 0.00 60.65 60.90 1xsa s ILE 70 Cb 0.00 -3.50 -0.02 0.00 0.01 0.00 0.00 42.46 38.95 1xsa s ILE 70 CO 0.00 0.38 0.47 -1.83 0.00 0.00 0.00 174.94 173.96 1xsa s GLU 71 N 0.80 3.33 0.58 2.79 -1.05 -1.26 -0.01 118.70 123.88 1xsa s GLU 71 Ca 0.08 -0.67 0.31 0.00 -0.15 0.00 0.00 54.97 54.55 1xsa s GLU 71 Cb -0.13 -2.77 1.82 0.00 -0.44 0.00 0.00 34.13 32.61 1xsa s GLU 71 CO 0.02 0.19 2.23 0.00 0.95 0.00 0.00 175.26 178.64 1xsa h ALA 72 N 0.90 1.38 -0.83 -0.84 0.00 -1.87 -1.92 119.26 116.09 1xsa h ALA 72 Ca -0.49 -0.03 0.20 0.00 0.00 0.00 0.00 54.91 54.59 1xsa h ALA 72 Cb 1.24 -0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.97 1xsa h ALA 72 CO 0.59 0.04 0.56 0.78 0.00 0.00 0.00 179.25 181.22 1xsa h GLY 73 N 0.24 0.61 -1.43 0.00 0.00 -2.01 0.88 103.07 101.36 1xsa h GLY 73 Ca -0.00 -0.14 0.00 0.00 0.00 0.00 0.00 47.33 47.19 1xsa h GLY 73 CO 0.00 0.01 0.00 0.61 0.00 0.00 0.00 176.54 177.16 1xsa n GLN 74 N -4.45 1.48 -4.24 4.80 10.64 -0.74 -4.96 117.38 119.91 1xsa n GLN 74 Ca 0.17 -1.57 -0.30 0.00 -1.83 0.00 0.00 57.00 53.47 1xsa n GLN 74 Cb 0.69 -1.34 -0.10 0.00 -0.86 0.00 0.00 30.24 28.64 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 -1.46 3.12 -0.26 2.61 1.43 0.30 -1.41 118.68 123.02 1xsa s LEU 75 Ca 0.21 -0.32 -0.01 0.00 -1.03 0.00 0.00 54.13 52.97 1xsa s LEU 75 Cb 0.15 -1.89 0.03 0.00 0.03 0.00 0.00 46.19 44.51 1xsa s LEU 75 CO 0.22 0.19 -0.06 -0.89 0.23 0.00 0.00 176.35 176.05 1xsa s THR 76 N -1.20 2.85 -0.79 5.49 2.01 -0.41 -4.80 115.64 118.79 1xsa s THR 76 Ca 0.22 -1.10 -0.26 0.00 0.31 0.00 0.00 61.69 60.86 1xsa s THR 76 Cb -0.11 -2.48 -0.00 0.00 0.01 0.00 0.00 72.50 69.91 1xsa s THR 76 CO 0.14 0.15 1.66 -0.63 -0.69 0.00 0.00 174.62 175.25 1xsa s ILE 77 N 1.30 3.57 0.40 1.82 -1.09 -1.26 -2.07 121.20 123.87 1xsa s ILE 77 Ca -0.01 -0.06 0.06 0.00 -2.23 0.00 0.00 60.65 58.42 1xsa s ILE 77 Cb -0.17 -4.41 0.27 0.00 -1.58 0.00 0.00 42.46 36.57 1xsa s ILE 77 CO -0.04 -1.34 2.05 0.40 -1.23 0.00 0.00 174.94 174.77 1xsa h ILE 78 N 6.75 1.11 0.00 2.92 5.03 -1.66 -3.46 117.51 128.19 1xsa h ILE 78 Ca -0.10 -0.21 0.00 0.00 -0.12 0.00 0.00 64.86 64.44 1xsa h ILE 78 Cb 1.07 0.45 0.00 0.00 -3.03 0.00 0.00 36.82 35.31 1xsa h ILE 78 CO 1.27 0.11 0.00 -0.62 -0.68 0.00 0.00 178.15 178.23 1xsa n GLU 79 N -4.47 0.00 0.00 2.37 1.02 -1.22 -4.79 120.64 113.55 1xsa n GLU 79 Ca 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.18 1xsa n GLU 79 Cb 0.06 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.48 1xsa n GLU 79 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1xsa n GLY 80 N 0.00 0.26 3.38 0.62 0.00 -1.26 -4.45 105.19 103.75 1xsa n GLY 80 Ca 0.00 -0.01 -0.37 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 -0.13 1.61 2.19 -1.26 -5.05 117.98 118.47 1xsa s PHE 81 Ca 0.00 -0.81 -0.05 0.00 0.33 0.00 0.00 56.93 56.40 1xsa s PHE 81 Cb 0.00 -2.27 0.06 0.00 -1.31 0.00 0.00 43.02 39.51 1xsa s PHE 81 CO 0.00 -0.52 0.28 0.21 1.83 0.00 0.00 175.22 177.02 1xsa s LYS 82 N 1.54 0.17 0.14 10.12 2.36 -1.26 -4.15 119.74 128.65 1xsa s LYS 82 Ca 0.04 0.75 -0.11 0.00 -2.55 0.00 0.00 55.97 54.10 1xsa s LYS 82 Cb -0.17 -0.01 0.00 0.00 -1.05 0.00 0.00 37.83 36.60 1xsa s LYS 82 CO 0.03 -0.27 0.30 1.03 1.55 0.00 0.00 175.35 177.99 1xsa s ARG 83 N 2.29 1.07 -0.61 4.03 1.81 -1.26 -5.04 118.95 121.23 1xsa s ARG 83 Ca -0.00 -1.00 -0.28 0.00 -1.72 0.00 0.00 55.73 52.72 1xsa s ARG 83 Cb -0.12 0.39 0.03 0.00 -0.45 0.00 0.00 34.95 34.80 1xsa s ARG 83 CO -0.09 -0.39 1.25 -1.21 -0.68 0.00 0.00 175.30 174.18 1xsa s GLU 84 N -3.90 3.41 0.06 3.54 8.01 -1.26 -3.07 118.70 125.50 1xsa s GLU 84 Ca 0.10 0.17 -0.31 0.00 0.01 0.00 0.00 54.97 54.94 1xsa s GLU 84 Cb 0.03 -4.07 -0.06 0.00 -4.31 0.00 0.00 34.13 25.72 1xsa s GLU 84 CO -0.06 -1.83 1.31 -1.17 0.01 0.00 0.00 175.26 173.53 1xsa s LEU 85 N 5.30 4.36 -0.01 1.80 2.96 5.51 -4.65 118.68 133.95 1xsa s LEU 85 Ca 0.43 2.15 0.04 0.00 -0.22 0.00 0.00 54.13 56.52 1xsa s LEU 85 Cb -0.08 -3.58 -0.01 0.00 0.50 0.00 0.00 46.19 43.02 1xsa s LEU 85 CO 0.23 -0.60 -0.12 0.20 -1.32 0.00 0.00 176.35 174.74 1xsa s ASN 86 N 1.26 1.42 0.25 3.68 0.02 -1.26 0.34 114.94 120.64 1xsa s ASN 86 Ca 0.62 -0.22 -0.16 0.00 -1.02 0.00 0.00 52.86 52.08 1xsa s ASN 86 Cb -0.33 -0.19 0.01 0.00 0.02 0.00 0.00 41.25 40.77 1xsa s ASN 86 CO 0.29 0.14 0.56 -0.72 0.02 0.00 0.00 177.10 177.39 1xsa s TYR 87 N -0.23 0.10 -1.25 2.20 1.13 -1.22 -4.82 117.35 113.27 1xsa s TYR 87 Ca 0.04 -0.49 0.12 0.00 -1.41 0.00 0.00 57.07 55.33 1xsa s TYR 87 Cb -0.05 0.39 0.03 0.00 -1.10 0.00 0.00 41.96 41.22 1xsa s TYR 87 CO -0.00 -1.05 0.76 1.33 -2.51 0.00 0.00 175.55 174.08 1xsa n VAL 88 N -0.40 0.00 0.00 -3.49 0.24 -1.26 -2.40 118.33 111.02 1xsa n VAL 88 Ca -0.04 -0.41 0.00 0.00 -2.04 0.00 0.00 64.34 61.85 1xsa n VAL 88 Cb 0.61 1.18 0.00 0.00 -1.47 0.00 0.00 33.84 34.16 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 0.06 0.00 -0.27 2.33 0.00 -1.26 0.30 120.51 121.67 1xsa n ALA 89 Ca 0.06 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.43 1xsa n ALA 89 Cb 0.27 0.00 0.06 0.00 0.00 0.00 0.00 19.45 19.78 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 1.14 0.00 0.00 3.08 -2.06 -3.44 114.38 113.10 1xsa h ARG 90 Ca 0.00 -0.22 0.00 0.00 0.07 0.00 0.00 59.98 59.83 1xsa h ARG 90 Cb 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 29.97 29.87 1xsa h ARG 90 CO 0.00 0.95 0.00 0.27 -1.07 0.00 0.00 179.97 180.12 1xsa n ASN 91 N -4.29 0.00 -3.78 7.04 6.94 0.88 -5.10 115.26 116.95 1xsa n ASN 91 Ca 0.06 0.00 -0.28 0.00 -0.02 0.00 0.00 54.58 54.34 1xsa n ASN 91 Cb 0.20 0.00 -0.12 0.00 -2.36 0.00 0.00 39.78 37.50 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1xsa s LYS 92 N 0.00 1.90 -0.21 -3.83 1.02 0.14 -5.02 119.74 113.73 1xsa s LYS 92 Ca 0.00 -2.78 -0.37 0.00 0.02 0.00 0.00 55.97 52.83 1xsa s LYS 92 Cb 0.00 -2.84 -0.14 0.00 -0.52 0.00 0.00 37.83 34.34 1xsa s LYS 92 CO 0.00 -1.26 1.84 -2.30 -0.92 0.00 0.00 175.35 172.71 1xsa n PRO 93 N 2.56 1.56 -4.23 -1.68 -0.02 -1.25 -4.57 135.00 127.36 1xsa n PRO 93 Ca 0.18 0.56 -0.17 0.00 -2.02 0.00 0.00 63.50 62.05 1xsa n PRO 93 Cb 0.37 -2.35 -0.08 0.00 -0.02 0.00 0.00 33.50 31.42 1xsa n PRO 93 CO 0.00 0.00 0.00 -1.59 1.98 0.00 0.00 175.50 175.89 1xsa s LYS 94 N 3.99 1.62 -0.12 -0.52 -2.85 -1.01 -4.99 119.74 115.86 1xsa s LYS 94 Ca 0.97 -1.87 -0.06 0.00 -1.00 0.00 0.00 55.97 54.02 1xsa s LYS 94 Cb -0.91 0.33 -0.04 0.00 -2.06 0.00 0.00 37.83 35.15 1xsa s LYS 94 CO 0.59 -0.59 0.10 0.99 0.10 0.00 0.00 175.35 176.54 1xsa s THR 95 N -3.61 5.14 -0.02 3.79 2.01 0.11 -3.37 115.64 119.68 1xsa s THR 95 Ca 0.39 0.07 0.00 0.00 0.31 0.00 0.00 61.69 62.46 1xsa s THR 95 Cb 0.03 -3.23 0.03 0.00 0.01 0.00 0.00 72.50 69.34 1xsa s THR 95 CO 0.22 0.60 0.01 -0.69 -0.69 0.00 0.00 174.62 174.08 1xsa s VAL 96 N -0.88 0.06 -0.12 3.82 1.01 1.02 0.22 120.40 125.53 1xsa s VAL 96 Ca 0.14 0.13 -0.03 0.00 0.00 0.00 0.00 61.98 62.22 1xsa s VAL 96 Cb -0.12 -0.16 -0.03 0.00 0.00 0.00 0.00 36.38 36.07 1xsa s VAL 96 CO 0.03 0.11 -0.00 -0.63 0.00 0.00 0.00 175.10 174.60 1xsa s ILE 97 N 0.93 4.24 -0.13 2.22 1.01 0.16 0.91 121.20 130.53 1xsa s ILE 97 Ca -0.08 -0.26 0.02 0.00 0.00 0.00 0.00 60.65 60.32 1xsa s ILE 97 Cb -0.12 -2.82 -0.00 0.00 0.01 0.00 0.00 42.46 39.53 1xsa s ILE 97 CO -0.02 0.56 -0.19 -0.31 0.00 0.00 0.00 174.94 174.98 1xsa s TYR 98 N -0.39 2.70 0.24 3.97 1.51 -1.17 0.25 117.35 124.46 1xsa s TYR 98 Ca 0.07 -1.02 0.09 0.00 -1.01 0.00 0.00 57.07 55.20 1xsa s TYR 98 Cb -0.12 -1.81 -0.04 0.00 -0.11 0.00 0.00 41.96 39.88 1xsa s TYR 98 CO 0.02 -0.43 -0.02 -1.58 -1.11 0.00 0.00 175.55 172.43 1xsa s TRP 99 N 0.57 2.70 -0.03 2.71 0.51 -0.49 -4.11 118.94 120.80 1xsa s TRP 99 Ca -0.11 -0.21 -0.23 0.00 -2.12 0.00 0.00 56.10 53.43 1xsa s TRP 99 Cb -0.16 -1.23 -0.04 0.00 -0.81 0.00 0.00 33.47 31.22 1xsa s TRP 99 CO 0.04 0.59 0.69 -0.51 -0.51 0.00 0.00 176.95 177.24 1xsa s LEU 100 N -3.45 4.36 -0.02 2.99 1.43 -1.26 0.42 118.68 123.16 1xsa s LEU 100 Ca 0.30 1.23 -0.01 0.00 -1.03 0.00 0.00 54.13 54.61 1xsa s LEU 100 Cb -0.07 -3.07 0.01 0.00 0.03 0.00 0.00 46.19 43.09 1xsa s LEU 100 CO 0.19 -0.04 0.04 0.00 0.23 0.00 0.00 176.35 176.77 1xsa s ALA 101 N 0.42 -0.09 -0.08 4.21 0.00 -0.58 -1.58 121.76 124.05 1xsa s ALA 101 Ca 0.36 0.13 0.04 0.00 0.00 0.00 0.00 51.96 52.49 1xsa s ALA 101 Cb -0.18 -0.08 -0.01 0.00 0.00 0.00 0.00 23.12 22.84 1xsa s ALA 101 CO 0.19 -0.03 -0.21 -2.00 0.00 0.00 0.00 175.76 173.71 1xsa s GLU 102 N 0.10 2.84 -0.50 0.00 2.12 -0.88 -2.00 118.70 120.38 1xsa s GLU 102 Ca -0.01 -0.83 -0.25 0.00 0.36 0.00 0.00 54.97 54.24 1xsa s GLU 102 Cb -0.01 -2.32 0.03 0.00 0.26 0.00 0.00 34.13 32.09 1xsa s GLU 102 CO -0.00 0.33 0.95 0.14 -0.54 0.00 0.00 175.26 176.13 1xsa s VAL 103 N -0.00 4.41 -1.25 3.70 -7.23 -1.11 -1.29 120.40 117.63 1xsa s VAL 103 Ca -0.07 0.57 0.09 0.00 -1.81 0.00 0.00 61.98 60.76 1xsa s VAL 103 Cb -0.15 -4.49 0.12 0.00 0.56 0.00 0.00 36.38 32.42 1xsa s VAL 103 CO 0.05 -0.98 1.21 2.29 -0.31 0.00 0.00 175.10 177.36 1xsa n LYS 104 N 7.36 0.07 -3.41 4.82 2.85 -0.50 -4.03 118.16 125.32 1xsa n LYS 104 Ca 0.05 0.27 -0.44 0.00 -1.05 0.00 0.00 58.31 57.13 1xsa n LYS 104 Cb 0.48 -1.50 -0.06 0.00 -0.65 0.00 0.00 35.03 33.30 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 -2.75 6.08 0.55 -5.58 1.01 -1.26 -4.90 116.67 109.82 1xsa s ASP 105 Ca 0.07 -2.02 0.26 0.00 0.71 0.00 0.00 52.55 51.56 1xsa s ASP 105 Cb 0.06 -2.13 1.46 0.00 1.01 0.00 0.00 42.92 43.32 1xsa s ASP 105 CO 0.14 -0.74 2.01 0.22 0.21 0.00 0.00 175.17 177.02 1xsa h TYR 106 N 8.49 0.00 -0.61 4.23 5.03 -1.97 0.33 116.97 132.47 1xsa h TYR 106 Ca -0.19 0.00 -0.28 0.00 2.58 0.00 0.00 58.73 60.83 1xsa h TYR 106 Cb 1.07 0.00 -0.17 0.00 1.55 0.00 0.00 36.73 39.18 1xsa h TYR 106 CO 0.75 0.00 0.22 -0.25 -1.32 0.00 0.00 178.16 177.56 1xsa n ASP 107 N -4.18 3.31 -4.30 -2.11 10.43 -1.26 -5.03 116.55 113.41 1xsa n ASP 107 Ca 0.07 -3.59 -0.38 0.00 2.57 0.00 0.00 54.79 53.46 1xsa n ASP 107 Cb 0.52 -0.71 0.03 0.00 1.84 0.00 0.00 41.12 42.80 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -1.07 0.00 0.00 177.20 176.68 1xsa n VAL 108 N -0.96 0.75 -3.24 2.53 3.14 0.12 -4.85 118.33 115.82 1xsa n VAL 108 Ca 0.42 -0.48 -0.44 0.00 -2.96 0.00 0.00 64.34 60.88 1xsa n VAL 108 Cb 1.29 -0.26 -0.07 0.00 -1.06 0.00 0.00 33.84 33.74 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 -1.64 3.07 -0.87 1.45 2.56 -1.26 -4.99 118.70 117.02 1xsa s GLU 109 Ca 0.59 -1.09 -0.25 0.00 0.00 0.00 0.00 54.97 54.22 1xsa s GLU 109 Cb -0.42 -4.12 0.01 0.00 2.00 0.00 0.00 34.13 31.59 1xsa s GLU 109 CO 0.64 -1.17 1.63 0.42 -0.56 0.00 0.00 175.26 176.22 1xsa s ILE 110 N 2.27 3.66 -0.20 -3.70 -1.09 -1.26 -4.52 121.20 116.36 1xsa s ILE 110 Ca 0.11 -0.28 -0.13 0.00 -2.23 0.00 0.00 60.65 58.12 1xsa s ILE 110 Cb -0.21 -4.55 -0.05 0.00 -1.58 0.00 0.00 42.46 36.07 1xsa s ILE 110 CO 0.10 -1.47 0.25 -0.13 -1.23 0.00 0.00 174.94 172.45 1xsa s ARG 111 N 6.04 4.18 -0.40 2.79 0.52 0.37 -4.86 118.95 127.59 1xsa s ARG 111 Ca 0.54 -0.03 -0.11 0.00 -0.52 0.00 0.00 55.73 55.61 1xsa s ARG 111 Cb -0.05 -3.48 0.05 0.00 0.52 0.00 0.00 34.95 31.98 1xsa s ARG 111 CO 0.02 0.14 0.25 -0.51 0.02 0.00 0.00 175.30 175.22 1xsa s LEU 112 N 0.80 4.97 0.95 2.53 1.43 -1.25 0.10 118.68 128.22 1xsa s LEU 112 Ca 0.13 -1.19 -0.12 0.00 -1.03 0.00 0.00 54.13 51.92 1xsa s LEU 112 Cb -0.13 -2.03 0.16 0.00 0.03 0.00 0.00 46.19 44.22 1xsa s LEU 112 CO 0.04 -0.47 1.12 -0.44 0.23 0.00 0.00 176.35 176.83 1xsa s SER 113 N 1.85 3.08 -0.99 2.29 0.01 -1.03 -4.72 113.70 114.19 1xsa s SER 113 Ca 0.02 1.04 -0.27 0.00 1.31 0.00 0.00 55.95 58.06 1xsa s SER 113 Cb -0.21 -1.65 -0.24 0.00 0.21 0.00 0.00 66.02 64.13 1xsa s SER 113 CO 0.05 -2.83 2.59 1.57 0.41 0.00 0.00 173.24 175.04 1xsa n HIS 114 N -3.95 0.48 0.00 2.43 -0.00 -1.26 -3.03 115.22 109.88 1xsa n HIS 114 Ca 0.06 0.30 0.00 0.00 0.46 0.00 0.00 57.72 58.54 1xsa n HIS 114 Cb 0.59 -2.04 0.00 0.00 -0.12 0.00 0.00 29.99 28.42 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 7.96 0.00 -4.55 1.57 1.02 -1.26 -5.05 120.64 120.33 1xsa n GLU 115 Ca 0.66 0.00 -0.31 0.00 -0.02 0.00 0.00 57.16 57.49 1xsa n GLU 115 Cb 0.07 0.00 -0.12 0.00 -0.02 0.00 0.00 31.44 31.37 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 2.67 -0.00 -0.32 3.76 -1.17 -4.22 115.29 116.00 1xsa s HIS 116 Ca 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 55.06 54.72 1xsa s HIS 116 Cb 0.00 -1.50 0.00 0.00 1.11 0.00 0.00 32.58 32.20 1xsa s HIS 116 CO 0.00 0.31 0.81 1.04 -0.85 0.00 0.00 174.74 176.05 1xsa n GLN 117 N 1.43 1.84 -3.77 1.40 1.13 -1.24 -4.59 117.38 113.58 1xsa n GLN 117 Ca -0.16 -1.12 -0.13 0.00 -1.94 0.00 0.00 57.00 53.65 1xsa n GLN 117 Cb 0.52 -0.81 -0.14 0.00 0.11 0.00 0.00 30.24 29.93 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1xsa s ALA 118 N -0.62 -0.29 -0.13 -1.58 0.00 -1.16 -4.96 121.76 113.03 1xsa s ALA 118 Ca 0.00 0.62 -0.17 0.00 0.00 0.00 0.00 51.96 52.40 1xsa s ALA 118 Cb 0.00 -0.40 0.04 0.00 0.00 0.00 0.00 23.12 22.76 1xsa s ALA 118 CO 0.00 -0.13 0.46 1.52 0.00 0.00 0.00 175.76 177.60 1xsa s TYR 119 N 0.89 -0.46 0.03 0.00 1.13 -1.26 0.43 117.35 118.12 1xsa s TYR 119 Ca -0.07 1.02 -0.01 0.00 -1.41 0.00 0.00 57.07 56.61 1xsa s TYR 119 Cb -0.09 0.18 -0.02 0.00 -1.10 0.00 0.00 41.96 40.93 1xsa s TYR 119 CO -0.04 -0.32 -0.01 1.03 -2.51 0.00 0.00 175.55 173.69 1xsa s ARG 120 N -0.25 0.41 -0.48 -3.49 0.52 -1.08 -4.98 118.95 109.60 1xsa s ARG 120 Ca -0.04 -0.76 -0.13 0.00 -0.52 0.00 0.00 55.73 54.28 1xsa s ARG 120 Cb -0.03 0.15 0.10 0.00 0.52 0.00 0.00 34.95 35.68 1xsa s ARG 120 CO 0.02 -0.07 0.38 -1.58 0.02 0.00 0.00 175.30 174.07 1xsa s TRP 121 N -2.14 3.29 0.47 -0.53 0.52 -1.26 -2.72 118.94 116.58 1xsa s TRP 121 Ca -0.10 -1.30 0.02 0.00 0.02 0.00 0.00 56.10 54.75 1xsa s TRP 121 Cb -0.05 -3.34 -0.02 0.00 -1.15 0.00 0.00 33.47 28.92 1xsa s TRP 121 CO -0.03 -0.90 0.04 -0.51 0.02 0.00 0.00 176.95 175.57 1xsa s LEU 122 N 1.54 2.24 0.00 2.99 1.43 0.10 -4.84 118.68 122.14 1xsa s LEU 122 Ca 0.04 -1.64 -0.02 0.00 -1.03 0.00 0.00 54.13 51.48 1xsa s LEU 122 Cb -0.26 -0.56 0.11 0.00 0.03 0.00 0.00 46.19 45.52 1xsa s LEU 122 CO 0.04 -0.85 0.77 0.61 0.23 0.00 0.00 176.35 177.15 1xsa n GLY 123 N -1.14 0.40 0.09 -3.19 0.00 -1.26 0.43 105.19 100.52 1xsa n GLY 123 Ca -0.15 -1.97 -0.11 0.00 0.00 0.00 0.00 46.02 43.80 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 -0.14 0.01 0.99 5.85 -1.95 0.16 115.31 120.22 1xsa h LEU 124 Ca -0.25 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.50 1xsa h LEU 124 Cb 0.90 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 42.00 1xsa h LEU 124 CO 0.26 -0.06 -0.03 1.05 -0.34 0.00 0.00 178.44 179.32 1xsa h GLU 125 N -0.05 -0.05 -0.47 1.25 4.11 -1.99 0.44 114.58 117.83 1xsa h GLU 125 Ca 0.04 0.00 -0.04 0.00 0.07 0.00 0.00 59.36 59.44 1xsa h GLU 125 Cb 0.11 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.35 1xsa h GLU 125 CO -0.09 -0.03 0.13 1.49 0.07 0.00 0.00 179.01 180.58 1xsa h GLU 126 N -0.05 0.69 0.00 1.06 4.81 -1.90 -0.66 114.58 118.53 1xsa h GLU 126 Ca 0.01 -0.12 -0.09 0.00 -0.13 0.00 0.00 59.36 59.03 1xsa h GLU 126 Cb 0.06 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.31 1xsa h GLU 126 CO -0.02 0.62 -0.44 0.00 -0.73 0.00 0.00 179.01 178.44 1xsa h ALA 127 N 1.47 1.24 -0.53 2.92 0.00 0.04 -2.78 119.26 121.62 1xsa h ALA 127 Ca 0.16 -0.40 -0.10 0.00 0.00 0.00 0.00 54.91 54.57 1xsa h ALA 127 Cb 0.22 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.93 1xsa h ALA 127 CO -0.01 0.55 -0.07 0.00 0.00 0.00 0.00 179.25 179.73 1xsa h GLN 129 N 0.85 0.05 -0.53 0.00 -0.00 -1.28 -2.36 115.11 111.83 1xsa h GLN 129 Ca 0.14 -0.02 -0.01 0.00 -0.00 0.00 0.00 58.65 58.76 1xsa h GLN 129 Cb 0.62 0.00 -0.03 0.00 -0.00 0.00 0.00 27.48 28.07 1xsa h GLN 129 CO 0.04 0.50 0.30 -0.07 -0.00 0.00 0.00 178.83 179.59 1xsa h LEU 130 N -0.40 0.66 0.37 0.06 3.38 -1.50 -2.99 115.31 114.89 1xsa h LEU 130 Ca 0.00 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 57.87 1xsa h LEU 130 Cb 0.49 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 41.06 1xsa h LEU 130 CO 0.00 0.56 -0.22 0.00 0.09 0.00 0.00 178.44 178.87 1xsa h ALA 131 N 1.13 -0.56 0.00 1.53 0.00 -1.06 -3.38 119.26 116.92 1xsa h ALA 131 Ca 0.19 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1xsa h ALA 131 Cb 0.04 0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.11 1xsa h ALA 131 CO -0.03 -0.83 0.00 0.00 0.00 0.00 0.00 179.25 178.39 1xsa n GLN 132 N -5.35 0.00 -3.75 0.00 10.64 -0.89 -4.88 117.38 113.15 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 0.26 -3.62 -0.07 0.00 -0.86 0.00 0.00 30.24 25.95 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 -1.64 3.48 0.22 2.61 0.08 -1.26 -4.99 117.98 116.48 1xsa s PHE 133 Ca 0.00 0.44 -0.08 0.00 0.12 0.00 0.00 56.93 57.41 1xsa s PHE 133 Cb 0.00 -2.12 0.26 0.00 -0.57 0.00 0.00 43.02 40.60 1xsa s PHE 133 CO 0.00 0.44 1.82 1.57 -0.10 0.00 0.00 175.22 178.94 1xsa h LYS 134 N 6.08 0.73 -0.28 0.44 2.10 -1.96 0.12 116.57 123.79 1xsa h LYS 134 Ca -0.46 -0.04 -0.03 0.00 -2.00 0.00 0.00 60.65 58.12 1xsa h LYS 134 Cb 1.18 -0.16 -0.01 0.00 -0.90 0.00 0.00 32.23 32.33 1xsa h LYS 134 CO 0.70 0.48 0.06 0.93 -2.00 0.00 0.00 179.45 179.62 1xsa h GLU 135 N 0.75 0.45 -0.06 0.07 4.39 -1.94 -1.37 114.58 116.87 1xsa h GLU 135 Ca 0.32 -0.11 0.01 0.00 0.34 0.00 0.00 59.36 59.91 1xsa h GLU 135 Cb 0.19 -0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 28.77 1xsa h GLU 135 CO -0.18 0.55 0.02 0.52 -1.16 0.00 0.00 179.01 178.75 1xsa h MET 136 N 0.28 0.04 -0.48 2.33 2.86 -1.79 3.90 114.93 122.08 1xsa h MET 136 Ca 0.09 -0.00 0.07 0.00 -2.06 0.00 0.00 59.70 57.80 1xsa h MET 136 Cb 0.30 -0.01 -0.06 0.00 0.06 0.00 0.00 31.60 31.89 1xsa h MET 136 CO 0.00 0.03 0.13 0.87 1.06 0.00 0.00 176.91 179.00 1xsa h LYS 137 N 0.05 0.27 -0.24 1.72 1.57 -0.69 0.75 116.57 120.00 1xsa h LYS 137 Ca 0.02 -0.02 -0.17 0.00 -1.87 0.00 0.00 60.65 58.62 1xsa h LYS 137 Cb 0.01 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.26 1xsa h LYS 137 CO -0.03 0.18 -0.50 0.00 -0.57 0.00 0.00 179.45 178.53 1xsa h ALA 138 N 1.34 0.39 -0.93 3.86 0.00 -0.62 0.36 119.26 123.66 1xsa h ALA 138 Ca 0.23 -0.49 0.08 0.00 0.00 0.00 0.00 54.91 54.73 1xsa h ALA 138 Cb 0.28 -0.06 -0.07 0.00 0.00 0.00 0.00 17.79 17.93 1xsa h ALA 138 CO -0.27 0.57 0.58 0.00 0.00 0.00 0.00 179.25 180.12 1xsa h ALA 139 N 0.64 1.31 -0.12 0.00 0.00 0.87 3.19 119.26 125.14 1xsa h ALA 139 Ca 0.01 0.00 -0.19 0.00 0.00 0.00 0.00 54.91 54.73 1xsa h ALA 139 Cb 1.11 -0.23 0.01 0.00 0.00 0.00 0.00 17.79 18.68 1xsa h ALA 139 CO 0.11 0.28 -0.67 -0.07 0.00 0.00 0.00 179.25 178.91 1xsa h LEU 140 N 1.00 0.80 -0.03 0.00 3.38 0.67 -0.22 115.31 120.90 1xsa h LEU 140 Ca 0.42 -0.64 -0.02 0.00 0.09 0.00 0.00 57.88 57.73 1xsa h LEU 140 Cb 0.28 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 40.79 1xsa h LEU 140 CO -0.21 1.31 -0.04 -0.61 0.09 0.00 0.00 178.44 178.98 1xsa h GLN 141 N 0.34 0.09 -0.64 1.13 4.15 0.11 -0.61 115.11 119.68 1xsa h GLN 141 Ca -0.05 -0.05 -0.01 0.00 0.77 0.00 0.00 58.65 59.31 1xsa h GLN 141 Cb 1.31 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 28.97 1xsa h GLN 141 CO 0.14 0.58 0.36 0.93 -1.93 0.00 0.00 178.83 178.91 1xsa h GLU 142 N -0.40 0.88 -0.41 1.69 4.39 0.57 -0.63 114.58 120.67 1xsa h GLU 142 Ca 0.00 -0.09 -0.02 0.00 0.34 0.00 0.00 59.36 59.60 1xsa h GLU 142 Cb 0.57 -0.18 -0.02 0.00 -0.10 0.00 0.00 28.75 29.02 1xsa h GLU 142 CO 0.01 0.64 0.18 0.78 -1.16 0.00 0.00 179.01 179.46 1xsa h GLY 143 N 0.94 0.65 1.35 -3.84 0.00 -0.90 -2.08 103.07 99.19 1xsa h GLY 143 Ca 0.23 -0.34 0.01 0.00 0.00 0.00 0.00 47.33 47.22 1xsa h GLY 143 CO -0.04 0.32 0.44 0.45 0.00 0.00 0.00 176.54 177.72 1xsa h HIS 144 N 0.52 0.84 -0.29 5.60 3.86 -0.03 -1.81 115.15 123.84 1xsa h HIS 144 Ca 0.14 0.02 0.04 0.00 -1.16 0.00 0.00 60.37 59.41 1xsa h HIS 144 Cb 0.17 -0.28 -0.04 0.00 1.06 0.00 0.00 27.41 28.31 1xsa h HIS 144 CO -0.00 0.53 0.04 0.37 0.86 0.00 0.00 177.93 179.72 1xsa h GLN 145 N 0.90 0.14 -0.35 2.45 5.75 -0.45 -1.58 115.11 121.98 1xsa h GLN 145 Ca 0.24 -0.01 -0.06 0.00 -0.15 0.00 0.00 58.65 58.67 1xsa h GLN 145 Cb -0.10 -0.03 -0.01 0.00 1.07 0.00 0.00 27.48 28.40 1xsa h GLN 145 CO -0.05 0.09 -0.03 0.35 -2.65 0.00 0.00 178.83 176.54 1xsa h PHE 146 N 0.14 0.69 -0.64 3.99 3.04 -1.21 -2.46 116.94 120.50 1xsa h PHE 146 Ca 0.13 -0.13 0.12 0.00 3.98 0.00 0.00 57.97 62.08 1xsa h PHE 146 Cb 0.15 -0.18 -0.09 0.00 2.56 0.00 0.00 35.95 38.39 1xsa h PHE 146 CO -0.18 0.76 0.16 -0.07 -2.02 0.00 0.00 178.31 176.96 1xsa h LEU 147 N 0.43 0.04 -1.11 0.59 3.38 -0.88 0.37 115.31 118.12 1xsa h LEU 147 Ca 0.09 0.12 -0.05 0.00 0.09 0.00 0.00 57.88 58.13 1xsa h LEU 147 Cb 0.50 0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.38 1xsa h LEU 147 CO 0.02 0.02 0.09 0.00 0.09 0.00 0.00 178.44 178.66 1xsa h SER 149 N 0.69 0.37 0.00 0.00 0.02 0.15 -3.30 113.55 111.48 1xsa h SER 149 Ca 0.15 -0.05 0.00 0.00 -0.84 0.00 0.00 61.79 61.05 1xsa h SER 149 Cb 0.29 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 62.74 1xsa h SER 149 CO 0.00 0.42 0.00 -0.38 -1.14 0.00 0.00 176.83 175.73 1xsa n ILE 150 N -4.34 0.00 -0.74 3.27 5.41 -0.34 -4.81 119.36 117.82 1xsa n ILE 150 Ca 0.01 0.00 0.08 0.00 1.00 0.00 0.00 62.75 63.84 1xsa n ILE 150 Cb 0.20 0.00 0.38 0.00 -0.71 0.00 0.00 39.64 39.51 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 4.36 -0.14 0.38 2.13 -1.26 -4.33 120.64 121.78 1xsa n GLU 151 Ca 0.00 -2.99 -0.11 0.00 0.66 0.00 0.00 57.16 54.72 1xsa n GLU 151 Cb 0.00 -2.10 -0.01 0.00 0.27 0.00 0.00 31.44 29.59 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 4.06 0.57 0.00 4.31 0.00 -1.76 -3.52 119.26 122.92 1xsa h ALA 152 Ca 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.60 1xsa h ALA 152 Cb 1.74 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 19.38 1xsa h ALA 152 CO 0.38 0.44 0.00 1.28 0.00 0.00 0.00 179.25 181.35