#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 4.24 0.12 1.61 0.04 -1.26 -5.03 135.00 134.72 1xsa s PRO 2 Ca 0.00 1.77 -0.18 0.00 0.04 0.00 0.00 61.00 62.63 1xsa s PRO 2 Cb 0.00 -2.79 -0.07 0.00 0.04 0.00 0.00 34.50 31.68 1xsa s PRO 2 CO 0.00 -0.14 0.59 -0.51 0.04 0.00 0.00 177.00 176.99 1xsa s LEU 3 N -2.24 4.46 0.00 -3.56 1.43 -1.26 -5.02 118.68 112.49 1xsa s LEU 3 Ca 0.54 1.25 0.00 0.00 -1.03 0.00 0.00 54.13 54.89 1xsa s LEU 3 Cb -0.29 -3.10 0.00 0.00 0.03 0.00 0.00 46.19 42.83 1xsa s LEU 3 CO 0.37 0.20 0.00 0.61 0.23 0.00 0.00 176.35 177.76 1xsa n GLY 4 N 1.35 1.65 3.26 -3.19 0.00 -1.26 -4.37 105.19 102.63 1xsa n GLY 4 Ca -0.08 -0.66 -0.28 0.00 0.00 0.00 0.00 46.02 45.00 1xsa n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1xsa n SER 5 N -0.00 -3.08 -1.51 1.61 2.88 -1.26 -4.77 113.62 107.49 1xsa n SER 5 Ca 0.00 -0.50 0.14 0.00 -1.33 0.00 0.00 58.87 57.19 1xsa n SER 5 Cb 0.00 -1.02 -0.08 0.00 -0.75 0.00 0.00 64.21 62.36 1xsa n SER 5 CO 0.00 0.00 0.00 0.23 -1.23 0.00 0.00 175.04 174.04 1xsa n MET 6 N -4.34 -3.59 -3.50 -1.46 2.81 -1.26 -4.82 117.12 100.96 1xsa n MET 6 Ca 0.07 2.91 -0.37 0.00 -1.81 0.00 0.00 57.70 58.50 1xsa n MET 6 Cb 0.54 -4.03 -0.06 0.00 -0.71 0.00 0.00 33.22 28.96 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 -4.60 3.69 0.02 3.04 0.00 -1.26 -4.96 121.76 117.70 1xsa s ALA 7 Ca 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 51.96 51.72 1xsa s ALA 7 Cb 0.00 -2.38 0.00 0.00 0.00 0.00 0.00 23.12 20.74 1xsa s ALA 7 CO 0.00 0.50 0.00 1.28 0.00 0.00 0.00 175.76 177.54 1xsa n LEU 8 N 1.47 0.03 -4.18 0.00 4.77 -1.26 -5.00 117.00 112.82 1xsa n LEU 8 Ca -0.11 0.04 -0.34 0.00 -0.03 0.00 0.00 56.01 55.57 1xsa n LEU 8 Cb 0.52 0.02 -0.15 0.00 -2.33 0.00 0.00 43.42 41.48 1xsa n LEU 8 CO 0.39 -0.53 -0.48 -0.60 -1.33 0.00 0.00 177.39 174.85 1xsa s ARG 9 N -1.10 3.10 0.44 3.23 3.52 -1.26 -0.53 118.95 126.34 1xsa s ARG 9 Ca 0.00 -0.78 0.07 0.00 -0.13 0.00 0.00 55.73 54.89 1xsa s ARG 9 Cb 0.00 -2.74 -0.03 0.00 -1.56 0.00 0.00 34.95 30.62 1xsa s ARG 9 CO 0.00 -0.22 0.26 0.00 -0.81 0.00 0.00 175.30 174.53 1xsa s ALA 10 N 1.35 3.85 -0.01 6.12 0.00 0.59 -1.89 121.76 131.77 1xsa s ALA 10 Ca 0.05 -1.88 -0.02 0.00 0.00 0.00 0.00 51.96 50.11 1xsa s ALA 10 Cb -0.14 -0.59 -0.00 0.00 0.00 0.00 0.00 23.12 22.39 1xsa s ALA 10 CO -0.09 -0.22 0.05 0.00 0.00 0.00 0.00 175.76 175.49 1xsa s GLY 12 N -0.42 1.41 -0.14 0.00 0.00 1.00 -1.80 107.32 107.37 1xsa s GLY 12 Ca -0.05 -1.59 -0.00 0.00 0.00 0.00 0.00 44.72 43.08 1xsa s GLY 12 CO 0.00 -1.24 -0.14 1.08 0.00 0.00 0.00 173.10 172.80 1xsa s LEU 13 N -3.17 2.63 -0.98 0.66 1.43 -0.64 -1.14 118.68 117.47 1xsa s LEU 13 Ca 0.36 -0.38 -0.24 0.00 -1.03 0.00 0.00 54.13 52.84 1xsa s LEU 13 Cb 0.04 -1.59 -0.03 0.00 0.03 0.00 0.00 46.19 44.64 1xsa s LEU 13 CO 0.14 0.14 1.83 -0.63 0.23 0.00 0.00 176.35 178.06 1xsa s ILE 14 N 0.52 3.59 0.15 -0.59 -1.09 1.56 -4.39 121.20 120.95 1xsa s ILE 14 Ca -0.09 -0.59 -0.30 0.00 -2.23 0.00 0.00 60.65 57.43 1xsa s ILE 14 Cb -0.16 -4.36 -0.07 0.00 -1.58 0.00 0.00 42.46 36.30 1xsa s ILE 14 CO 0.04 -1.21 1.07 -0.63 -1.23 0.00 0.00 174.94 172.98 1xsa s ILE 15 N 8.86 4.07 0.02 2.92 1.01 -1.26 -1.50 121.20 135.33 1xsa s ILE 15 Ca 0.64 1.74 -0.20 0.00 0.00 0.00 0.00 60.65 62.83 1xsa s ILE 15 Cb -0.04 -4.11 0.04 0.00 0.01 0.00 0.00 42.46 38.36 1xsa s ILE 15 CO -0.01 0.27 0.45 0.72 0.00 0.00 0.00 174.94 176.38 1xsa s PHE 16 N -0.04 -0.33 -0.05 3.97 -0.12 -0.77 -1.49 117.98 119.14 1xsa s PHE 16 Ca 0.50 0.39 0.02 0.00 -0.05 0.00 0.00 56.93 57.79 1xsa s PHE 16 Cb -0.28 0.25 0.01 0.00 -0.63 0.00 0.00 43.02 42.37 1xsa s PHE 16 CO 0.33 -0.56 -0.10 -0.98 -0.05 0.00 0.00 175.22 173.86 1xsa s ARG 17 N -2.12 1.33 -0.07 1.99 1.70 -0.91 -2.88 118.95 118.00 1xsa s ARG 17 Ca -0.07 -0.34 -0.12 0.00 -0.47 0.00 0.00 55.73 54.73 1xsa s ARG 17 Cb -0.01 -1.17 -0.05 0.00 -0.57 0.00 0.00 34.95 33.15 1xsa s ARG 17 CO 0.00 0.05 0.29 -0.98 -1.08 0.00 0.00 175.30 173.58 1xsa s ARG 18 N 0.53 3.80 0.83 3.89 1.70 -1.25 -2.18 118.95 126.28 1xsa s ARG 18 Ca -0.10 0.16 -0.08 0.00 -0.47 0.00 0.00 55.73 55.24 1xsa s ARG 18 Cb -0.13 -3.24 0.18 0.00 -0.57 0.00 0.00 34.95 31.18 1xsa s ARG 18 CO 0.02 0.65 1.14 0.00 -1.08 0.00 0.00 175.30 176.02 1xsa h LEU 20 N 0.00 0.75 -7.41 0.00 3.38 -1.98 -3.46 115.31 106.59 1xsa h LEU 20 Ca -0.37 -0.00 0.15 0.00 0.09 0.00 0.00 57.88 57.75 1xsa h LEU 20 Cb 1.17 -0.16 -0.11 0.00 0.09 0.00 0.00 40.66 41.65 1xsa h LEU 20 CO 0.32 0.50 0.49 -0.51 0.09 0.00 0.00 178.44 179.33 1xsa s ILE 21 N -5.75 0.00 0.72 1.22 1.10 -1.26 -5.09 121.20 112.14 1xsa s ILE 21 Ca -0.10 -0.41 -0.16 0.00 -0.51 0.00 0.00 60.65 59.47 1xsa s ILE 21 Cb 0.19 -1.62 0.02 0.00 0.15 0.00 0.00 42.46 41.20 1xsa s ILE 21 CO 0.78 0.00 1.13 -2.65 -2.11 0.00 0.00 174.94 172.09 1xsa n PRO 22 N -0.39 0.62 0.00 3.50 -0.02 -1.26 -4.01 135.00 133.44 1xsa n PRO 22 Ca -0.07 0.27 0.00 0.00 -2.02 0.00 0.00 63.50 61.68 1xsa n PRO 22 Cb 0.61 -2.37 0.00 0.00 -0.02 0.00 0.00 33.50 31.72 1xsa n PRO 22 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1xsa n LYS 23 N -2.23 0.00 0.01 -0.52 5.02 -1.26 -4.78 118.16 114.40 1xsa n LYS 23 Ca 0.14 0.00 -0.22 0.00 -2.02 0.00 0.00 58.31 56.21 1xsa n LYS 23 Cb 0.49 0.00 -0.14 0.00 -0.02 0.00 0.00 35.03 35.36 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 0.80 0.00 -0.18 3.04 -2.03 -3.45 116.25 114.43 1xsa h VAL 24 Ca 0.00 -2.38 0.00 0.00 -1.01 0.00 0.00 66.70 63.31 1xsa h VAL 24 Cb 0.00 2.59 0.00 0.00 -2.01 0.00 0.00 31.29 31.87 1xsa h VAL 24 CO 0.00 0.81 0.00 -0.67 -1.01 0.00 0.00 177.57 176.70 1xsa n ASP 25 N -3.67 0.00 -0.01 3.17 4.64 -1.26 -4.93 116.55 114.49 1xsa n ASP 25 Ca -0.29 -0.29 0.14 0.00 -1.38 0.00 0.00 54.79 52.97 1xsa n ASP 25 Cb 1.00 0.00 0.65 0.00 -1.04 0.00 0.00 41.12 41.73 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 0.06 -2.67 1.67 3.02 -1.26 -4.80 115.26 111.28 1xsa n ASN 26 Ca 0.00 0.15 -0.14 0.00 -0.03 0.00 0.00 54.58 54.56 1xsa n ASN 26 Cb 0.14 -0.35 -0.00 0.00 -0.61 0.00 0.00 39.78 38.96 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 -1.39 -3.80 0.00 6.41 5.03 -1.26 -0.39 115.26 119.86 1xsa n ASN 27 Ca 0.10 0.06 0.00 0.00 0.87 0.00 0.00 54.58 55.61 1xsa n ASN 27 Cb 0.30 -3.21 0.00 0.00 -1.02 0.00 0.00 39.78 35.85 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 -2.57 0.00 -2.78 5.41 0.00 -1.26 -4.59 120.51 114.72 1xsa n ALA 28 Ca -0.11 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 52.98 1xsa n ALA 28 Cb 0.59 -0.04 -0.09 0.00 0.00 0.00 0.00 19.45 19.91 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 -0.28 4.65 0.10 0.00 1.01 0.48 0.41 121.20 127.57 1xsa s ILE 29 Ca 0.00 -0.11 0.03 0.00 0.00 0.00 0.00 60.65 60.57 1xsa s ILE 29 Cb 0.00 -3.02 -0.04 0.00 0.01 0.00 0.00 42.46 39.41 1xsa s ILE 29 CO 0.00 0.56 -0.08 -1.61 0.00 0.00 0.00 174.94 173.81 1xsa s GLU 30 N -0.48 0.82 0.03 2.79 2.02 -0.93 -4.58 118.70 118.38 1xsa s GLU 30 Ca 0.10 -1.23 0.04 0.00 0.02 0.00 0.00 54.97 53.89 1xsa s GLU 30 Cb -0.12 -0.34 -0.04 0.00 0.10 0.00 0.00 34.13 33.74 1xsa s GLU 30 CO 0.02 0.02 -0.04 -0.06 0.02 0.00 0.00 175.26 175.22 1xsa s PHE 31 N -3.04 2.93 -0.31 1.61 0.08 0.76 -2.14 117.98 117.86 1xsa s PHE 31 Ca 0.08 -0.02 -0.08 0.00 0.12 0.00 0.00 56.93 57.03 1xsa s PHE 31 Cb 0.01 -1.59 0.01 0.00 -0.57 0.00 0.00 43.02 40.88 1xsa s PHE 31 CO -0.02 0.42 0.12 -1.17 -0.10 0.00 0.00 175.22 174.47 1xsa s LEU 32 N -1.72 4.07 0.32 -0.37 2.96 -0.56 -1.64 118.68 121.74 1xsa s LEU 32 Ca 0.20 -0.69 0.09 0.00 -0.22 0.00 0.00 54.13 53.51 1xsa s LEU 32 Cb -0.11 -1.94 -0.05 0.00 0.50 0.00 0.00 46.19 44.59 1xsa s LEU 32 CO 0.11 -0.22 0.07 -0.76 -1.32 0.00 0.00 176.35 174.23 1xsa s LEU 33 N 1.54 3.16 -0.05 -0.68 1.43 -1.21 -4.60 118.68 118.27 1xsa s LEU 33 Ca 0.03 -0.80 0.05 0.00 -1.03 0.00 0.00 54.13 52.38 1xsa s LEU 33 Cb -0.17 -1.62 -0.01 0.00 0.03 0.00 0.00 46.19 44.42 1xsa s LEU 33 CO 0.04 -0.20 -0.22 -0.76 0.23 0.00 0.00 176.35 175.45 1xsa s LEU 34 N -3.76 2.01 -0.33 1.79 1.43 0.61 -3.27 118.68 117.16 1xsa s LEU 34 Ca 0.35 -0.44 -0.08 0.00 -1.03 0.00 0.00 54.13 52.92 1xsa s LEU 34 Cb -0.03 -1.20 0.02 0.00 0.03 0.00 0.00 46.19 45.01 1xsa s LEU 34 CO 0.21 0.21 0.13 -1.58 0.23 0.00 0.00 176.35 175.55 1xsa s GLN 35 N -0.09 2.98 0.16 1.70 0.74 -0.29 0.86 119.66 125.71 1xsa s GLN 35 Ca -0.03 -0.95 -0.31 0.00 0.05 0.00 0.00 55.36 54.12 1xsa s GLN 35 Cb -0.13 -3.52 -0.08 0.00 1.10 0.00 0.00 33.01 30.38 1xsa s GLN 35 CO 0.03 -0.55 1.36 0.00 -0.55 0.00 0.00 175.29 175.58 1xsa s ALA 36 N 1.52 3.56 -1.12 1.58 0.00 -1.02 -3.03 121.76 123.26 1xsa s ALA 36 Ca 0.02 1.12 0.27 0.00 0.00 0.00 0.00 51.96 53.37 1xsa s ALA 36 Cb -0.18 -3.51 0.86 0.00 0.00 0.00 0.00 23.12 20.29 1xsa s ALA 36 CO 0.04 -0.59 1.66 0.45 0.00 0.00 0.00 175.76 177.32 1xsa n SER 37 N 3.32 0.35 -4.33 0.00 2.88 -1.26 -3.42 113.62 111.15 1xsa n SER 37 Ca 0.09 -0.06 -0.37 0.00 -1.33 0.00 0.00 58.87 57.19 1xsa n SER 37 Cb 0.42 -0.05 -0.13 0.00 -0.75 0.00 0.00 64.21 63.71 1xsa n SER 37 CO 0.00 0.00 0.00 -1.81 -1.23 0.00 0.00 175.04 172.00 1xsa s ASP 38 N -2.91 5.13 0.00 -3.46 -0.00 -1.26 -4.76 116.67 109.41 1xsa s ASP 38 Ca 0.15 -0.78 0.00 0.00 -0.00 0.00 0.00 52.55 51.92 1xsa s ASP 38 Cb 0.18 -1.87 0.00 0.00 -0.00 0.00 0.00 42.92 41.23 1xsa s ASP 38 CO 0.60 -0.21 0.00 0.61 -0.00 0.00 0.00 175.17 176.17 1xsa n GLY 39 N 4.85 1.17 0.00 0.21 0.00 -1.26 -4.75 105.19 105.41 1xsa n GLY 39 Ca -0.14 -0.46 0.00 0.00 0.00 0.00 0.00 46.02 45.42 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 0.01 -2.17 -0.61 -6.64 -1.26 -5.04 119.36 103.65 1xsa n ILE 40 Ca 0.00 -0.04 -0.04 0.00 -1.77 0.00 0.00 62.75 60.90 1xsa n ILE 40 Cb 0.00 1.80 0.02 0.00 -1.44 0.00 0.00 39.64 40.02 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 -0.00 -0.64 -3.66 4.28 8.25 -1.22 -5.05 115.22 117.17 1xsa n HIS 41 Ca 0.00 0.25 -0.25 0.00 -0.26 0.00 0.00 57.72 57.46 1xsa n HIS 41 Cb 0.27 -2.90 -0.02 0.00 1.12 0.00 0.00 29.99 28.45 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 -3.10 3.48 -0.02 4.41 -3.43 -1.26 -4.85 115.29 110.52 1xsa s HIS 42 Ca 0.07 0.27 -0.04 0.00 -0.80 0.00 0.00 55.06 54.56 1xsa s HIS 42 Cb -0.01 -1.81 -0.04 0.00 -1.43 0.00 0.00 32.58 29.29 1xsa s HIS 42 CO 0.20 0.32 0.19 -1.58 -2.00 0.00 0.00 174.74 171.87 1xsa s TRP 43 N -2.02 3.56 -0.17 0.38 0.52 -1.26 -2.44 118.94 117.52 1xsa s TRP 43 Ca 0.38 0.41 -0.29 0.00 0.02 0.00 0.00 56.10 56.63 1xsa s TRP 43 Cb -0.10 -1.87 0.11 0.00 -1.15 0.00 0.00 33.47 30.46 1xsa s TRP 43 CO 0.31 0.65 0.92 -0.08 0.02 0.00 0.00 176.95 178.77 1xsa s THR 44 N -1.29 0.00 0.70 2.01 -1.32 0.25 -4.67 115.64 111.32 1xsa s THR 44 Ca 0.26 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.63 1xsa s THR 44 Cb -0.13 -1.00 0.01 0.00 -1.51 0.00 0.00 72.50 69.87 1xsa s THR 44 CO 0.17 0.00 1.07 -2.16 -2.21 0.00 0.00 174.62 171.49 1xsa s PRO 45 N -0.74 2.90 -0.17 7.08 0.04 -1.26 0.22 135.00 143.06 1xsa s PRO 45 Ca -0.02 0.67 -0.35 0.00 0.04 0.00 0.00 61.00 61.33 1xsa s PRO 45 Cb -0.02 -2.01 -0.12 0.00 0.04 0.00 0.00 34.50 32.40 1xsa s PRO 45 CO 0.02 -1.05 1.94 -2.30 0.04 0.00 0.00 177.00 175.64 1xsa n PRO 46 N -3.06 1.82 -3.63 0.56 -0.02 -1.26 -4.83 135.00 124.59 1xsa n PRO 46 Ca 0.07 0.64 -0.04 0.00 -2.02 0.00 0.00 63.50 62.14 1xsa n PRO 46 Cb 0.55 -2.57 -0.06 0.00 -0.02 0.00 0.00 33.50 31.40 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 4.54 0.56 0.20 -0.52 -2.85 -1.26 -1.62 119.74 118.80 1xsa s LYS 47 Ca 0.97 1.06 0.08 0.00 -1.00 0.00 0.00 55.97 57.08 1xsa s LYS 47 Cb -0.76 0.24 -0.05 0.00 -2.06 0.00 0.00 37.83 35.21 1xsa s LYS 47 CO 0.52 -0.13 -0.16 0.20 0.10 0.00 0.00 175.35 175.88 1xsa s GLY 48 N 1.78 1.47 0.81 0.59 0.00 -0.75 -4.89 107.32 106.34 1xsa s GLY 48 Ca -0.09 -1.64 -0.11 0.00 0.00 0.00 0.00 44.72 42.88 1xsa s GLY 48 CO -0.18 -1.73 1.12 -1.58 0.00 0.00 0.00 173.10 170.72 1xsa s HIS 49 N -2.70 2.26 -0.17 1.90 2.46 -1.26 -1.44 115.29 116.34 1xsa s HIS 49 Ca 0.22 1.63 -0.09 0.00 0.47 0.00 0.00 55.06 57.29 1xsa s HIS 49 Cb -0.02 -3.17 -0.05 0.00 -0.13 0.00 0.00 32.58 29.21 1xsa s HIS 49 CO 0.08 -2.14 0.13 0.54 -2.47 0.00 0.00 174.74 170.88 1xsa s VAL 50 N -2.74 5.39 0.29 0.89 0.11 -0.79 -4.78 120.40 118.76 1xsa s VAL 50 Ca 0.64 0.18 0.08 0.00 -2.93 0.00 0.00 61.98 59.95 1xsa s VAL 50 Cb -0.20 -3.42 -0.04 0.00 -1.53 0.00 0.00 36.38 31.19 1xsa s VAL 50 CO 0.55 0.50 0.12 -1.61 -3.33 0.00 0.00 175.10 171.33 1xsa s GLU 51 N -0.08 2.52 0.00 1.54 2.02 -1.26 -4.56 118.70 118.88 1xsa s GLU 51 Ca 0.10 -1.35 0.01 0.00 0.02 0.00 0.00 54.97 53.74 1xsa s GLU 51 Cb -0.11 -2.30 0.03 0.00 0.10 0.00 0.00 34.13 31.85 1xsa s GLU 51 CO -0.00 0.27 0.22 -0.35 0.02 0.00 0.00 175.26 175.42 1xsa n PRO 52 N -1.09 0.06 -0.01 0.39 -0.04 -1.26 -1.44 135.00 131.61 1xsa n PRO 52 Ca -0.05 0.00 -0.01 0.00 -0.04 0.00 0.00 63.50 63.40 1xsa n PRO 52 Cb 0.59 -1.14 -0.02 0.00 -0.04 0.00 0.00 33.50 32.89 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 -0.56 -0.12 3.93 0.55 0.00 -1.26 -5.04 105.19 102.68 1xsa n GLY 53 Ca 0.00 -0.05 -0.22 0.00 0.00 0.00 0.00 46.02 45.75 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 -2.10 3.31 0.74 1.61 -1.05 -0.52 -5.12 118.70 115.57 1xsa s GLU 54 Ca -0.01 -0.80 -0.02 0.00 -0.15 0.00 0.00 54.97 53.99 1xsa s GLU 54 Cb 0.01 -2.82 0.13 0.00 -0.44 0.00 0.00 34.13 31.01 1xsa s GLU 54 CO 0.11 0.44 1.02 0.34 0.95 0.00 0.00 175.26 178.11 1xsa s ASP 55 N -3.80 4.26 0.00 0.83 3.68 -1.26 -4.44 116.67 115.95 1xsa s ASP 55 Ca 0.34 -0.34 -0.25 0.00 2.13 0.00 0.00 52.55 54.43 1xsa s ASP 55 Cb -0.09 -0.01 -0.14 0.00 -1.45 0.00 0.00 42.92 41.23 1xsa s ASP 55 CO 0.28 -1.93 1.02 0.44 0.13 0.00 0.00 175.17 175.11 1xsa h ASP 56 N -0.60 -0.75 -0.27 -0.34 3.32 -1.98 0.88 116.42 116.68 1xsa h ASP 56 Ca -0.37 0.03 -0.15 0.00 0.02 0.00 0.00 57.03 56.56 1xsa h ASP 56 Cb 1.26 0.19 -0.00 0.00 0.22 0.00 0.00 39.33 41.01 1xsa h ASP 56 CO 0.40 -0.36 -0.41 0.25 -1.72 0.00 0.00 179.24 177.40 1xsa h LEU 57 N -1.24 0.83 -1.48 1.55 5.85 -1.96 -1.97 115.31 116.90 1xsa h LEU 57 Ca -0.09 -0.51 0.15 0.00 0.84 0.00 0.00 57.88 58.27 1xsa h LEU 57 Cb 0.68 -0.24 -0.06 0.00 0.37 0.00 0.00 40.66 41.42 1xsa h LEU 57 CO 0.15 1.18 0.53 -0.33 -0.34 0.00 0.00 178.44 179.63 1xsa h GLU 58 N 0.51 0.49 -0.36 1.25 5.08 -1.95 0.94 114.58 120.54 1xsa h GLU 58 Ca 0.03 -0.03 -0.04 0.00 -1.00 0.00 0.00 59.36 58.32 1xsa h GLU 58 Cb 1.00 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 30.13 1xsa h GLU 58 CO 0.09 0.33 0.08 1.15 -1.00 0.00 0.00 179.01 179.66 1xsa h THR 59 N 0.51 1.23 -0.24 1.13 2.02 -0.31 1.60 112.91 118.85 1xsa h THR 59 Ca 0.40 -0.79 -0.01 0.00 0.77 0.00 0.00 66.41 66.79 1xsa h THR 59 Cb 0.81 1.06 -0.01 0.00 -1.74 0.00 0.00 68.15 68.27 1xsa h THR 59 CO -0.15 0.27 0.12 0.00 0.37 0.00 0.00 175.52 176.13 1xsa h ALA 60 N 0.92 0.31 -0.72 6.16 0.00 0.74 1.16 119.26 127.84 1xsa h ALA 60 Ca 0.11 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1xsa h ALA 60 Cb 0.32 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 1xsa h ALA 60 CO 0.00 -0.14 0.41 -0.07 0.00 0.00 0.00 179.25 179.45 1xsa h LEU 61 N 0.26 0.87 -0.11 0.00 3.38 0.95 2.89 115.31 123.55 1xsa h LEU 61 Ca 0.08 -0.06 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 1xsa h LEU 61 Cb 0.11 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 40.63 1xsa h LEU 61 CO -0.01 0.69 0.03 -0.09 0.09 0.00 0.00 178.44 179.15 1xsa h ARG 62 N 0.99 0.17 -0.19 1.13 2.43 0.36 -2.27 114.38 117.01 1xsa h ARG 62 Ca 0.26 -0.04 -0.15 0.00 -0.81 0.00 0.00 59.98 59.24 1xsa h ARG 62 Cb -0.00 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.51 1xsa h ARG 62 CO -0.04 0.33 -0.50 0.00 -1.51 0.00 0.00 179.97 178.24 1xsa h ALA 63 N 0.83 0.77 -0.60 2.80 0.00 0.23 -0.31 119.26 122.98 1xsa h ALA 63 Ca 0.03 -0.49 0.11 0.00 0.00 0.00 0.00 54.91 54.56 1xsa h ALA 63 Cb 0.23 -0.09 -0.08 0.00 0.00 0.00 0.00 17.79 17.85 1xsa h ALA 63 CO -0.00 0.67 0.17 1.15 0.00 0.00 0.00 179.25 181.24 1xsa h THR 64 N 0.41 0.69 0.10 0.00 2.02 0.54 3.14 112.91 119.82 1xsa h THR 64 Ca 0.02 -0.11 -0.01 0.00 0.77 0.00 0.00 66.41 67.08 1xsa h THR 64 Cb 1.02 0.35 0.00 0.00 -1.74 0.00 0.00 68.15 67.78 1xsa h THR 64 CO 0.09 0.06 -0.05 -0.61 0.37 0.00 0.00 175.52 175.38 1xsa h GLN 65 N 0.32 -0.14 -0.37 6.66 4.15 0.04 -2.49 115.11 123.28 1xsa h GLN 65 Ca 0.31 0.01 0.11 0.00 0.77 0.00 0.00 58.65 59.85 1xsa h GLN 65 Cb 0.44 0.03 -0.01 0.00 0.21 0.00 0.00 27.48 28.14 1xsa h GLN 65 CO -0.36 0.31 0.28 0.93 -1.93 0.00 0.00 178.83 178.06 1xsa h GLU 66 N -0.93 0.00 0.00 1.69 5.08 -0.68 2.40 114.58 122.14 1xsa h GLU 66 Ca -0.01 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 1xsa h GLU 66 Cb 0.51 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.76 1xsa h GLU 66 CO 0.02 0.00 0.00 0.39 -1.00 0.00 0.00 179.01 178.42 1xsa n GLU 67 N -4.30 0.00 0.00 2.33 -0.58 1.04 -3.50 120.64 115.63 1xsa n GLU 67 Ca 0.06 0.00 0.15 0.00 -0.42 0.00 0.00 57.16 56.96 1xsa n GLU 67 Cb 0.47 -0.25 0.85 0.00 -0.57 0.00 0.00 31.44 31.94 1xsa n GLU 67 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1xsa n ALA 68 N -1.99 2.66 -0.93 0.62 0.00 -0.97 -3.30 120.51 116.59 1xsa n ALA 68 Ca 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 53.44 53.21 1xsa n ALA 68 Cb 0.00 -1.46 0.00 0.00 0.00 0.00 0.00 19.45 17.99 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 1.07 0.46 3.67 0.00 0.00 0.81 0.48 105.19 111.68 1xsa n GLY 69 Ca 0.22 -0.63 -0.36 0.00 0.00 0.00 0.00 46.02 45.25 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 -2.00 5.21 0.33 -0.61 1.01 -0.99 -4.50 121.20 119.65 1xsa s ILE 70 Ca 0.00 0.12 0.05 0.00 0.00 0.00 0.00 60.65 60.82 1xsa s ILE 70 Cb 0.00 -3.40 -0.01 0.00 0.01 0.00 0.00 42.46 39.06 1xsa s ILE 70 CO 0.00 0.40 0.48 -1.83 0.00 0.00 0.00 174.94 173.99 1xsa s GLU 71 N 0.71 3.20 0.60 2.79 -1.05 -1.26 -0.15 118.70 123.53 1xsa s GLU 71 Ca 0.07 -0.84 0.34 0.00 -0.15 0.00 0.00 54.97 54.39 1xsa s GLU 71 Cb -0.12 -2.79 1.90 0.00 -0.44 0.00 0.00 34.13 32.68 1xsa s GLU 71 CO 0.01 0.10 2.24 0.00 0.95 0.00 0.00 175.26 178.56 1xsa h ALA 72 N 0.87 1.29 -0.91 -0.84 0.00 -1.85 -2.05 119.26 115.77 1xsa h ALA 72 Ca -0.47 -0.02 0.21 0.00 0.00 0.00 0.00 54.91 54.62 1xsa h ALA 72 Cb 1.25 -0.00 -0.07 0.00 0.00 0.00 0.00 17.79 18.97 1xsa h ALA 72 CO 0.56 0.03 0.60 0.78 0.00 0.00 0.00 179.25 181.22 1xsa h GLY 73 N 0.29 0.83 -1.41 0.00 0.00 -2.00 0.18 103.07 100.96 1xsa h GLY 73 Ca -0.00 -0.18 0.00 0.00 0.00 0.00 0.00 47.33 47.15 1xsa h GLY 73 CO 0.00 -0.01 -0.08 0.61 0.00 0.00 0.00 176.54 177.07 1xsa n GLN 74 N -4.50 1.66 -4.29 4.80 10.64 -0.78 -4.95 117.38 119.95 1xsa n GLN 74 Ca 0.19 -1.50 -0.29 0.00 -1.83 0.00 0.00 57.00 53.58 1xsa n GLN 74 Cb 0.72 -1.37 -0.11 0.00 -0.86 0.00 0.00 30.24 28.63 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 -1.73 2.81 -0.11 2.61 1.43 0.63 -1.58 118.68 122.74 1xsa s LEU 75 Ca 0.21 -0.56 0.03 0.00 -1.03 0.00 0.00 54.13 52.79 1xsa s LEU 75 Cb 0.16 -1.60 0.01 0.00 0.03 0.00 0.00 46.19 44.79 1xsa s LEU 75 CO 0.29 0.16 -0.21 0.28 0.23 0.00 0.00 176.35 177.09 1xsa s THR 76 N -1.33 1.87 -0.46 5.49 -1.32 -0.84 -4.75 115.64 114.29 1xsa s THR 76 Ca 0.20 -0.89 -0.26 0.00 -1.21 0.00 0.00 61.69 59.53 1xsa s THR 76 Cb -0.10 -1.64 0.03 0.00 -1.51 0.00 0.00 72.50 69.28 1xsa s THR 76 CO 0.12 0.52 0.99 -0.63 -2.21 0.00 0.00 174.62 173.40 1xsa s ILE 77 N 0.58 4.40 0.48 5.08 -1.09 -1.26 -2.09 121.20 127.29 1xsa s ILE 77 Ca -0.14 0.89 0.16 0.00 -2.23 0.00 0.00 60.65 59.32 1xsa s ILE 77 Cb -0.17 -4.48 0.22 0.00 -1.58 0.00 0.00 42.46 36.45 1xsa s ILE 77 CO 0.04 -0.88 2.06 0.40 -1.23 0.00 0.00 174.94 175.33 1xsa h ILE 78 N 6.12 1.06 0.00 2.92 5.03 -1.75 -3.46 117.51 127.42 1xsa h ILE 78 Ca -0.24 -0.37 0.00 0.00 -0.12 0.00 0.00 64.86 64.13 1xsa h ILE 78 Cb 1.07 1.20 0.00 0.00 -3.03 0.00 0.00 36.82 36.06 1xsa h ILE 78 CO 1.05 0.10 0.00 -0.62 -0.68 0.00 0.00 178.15 178.01 1xsa n GLU 79 N -4.39 0.00 0.00 2.37 1.02 -1.24 -4.74 120.64 113.66 1xsa n GLU 79 Ca -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.11 1xsa n GLU 79 Cb 0.18 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.60 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 0.00 3.53 0.62 0.00 -1.26 -4.45 105.19 103.63 1xsa n GLY 80 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 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 3.16 -0.25 1.61 2.19 -1.26 -5.04 117.98 118.39 1xsa s PHE 81 Ca 0.00 -0.12 -0.04 0.00 0.33 0.00 0.00 56.93 57.10 1xsa s PHE 81 Cb 0.00 -2.29 0.13 0.00 -1.31 0.00 0.00 43.02 39.55 1xsa s PHE 81 CO 0.00 -0.22 0.47 0.21 1.83 0.00 0.00 175.22 177.51 1xsa s LYS 82 N 1.58 0.41 0.20 10.12 2.36 -1.26 -3.92 119.74 129.24 1xsa s LYS 82 Ca 0.06 0.87 -0.09 0.00 -2.55 0.00 0.00 55.97 54.26 1xsa s LYS 82 Cb -0.15 0.10 -0.01 0.00 -1.05 0.00 0.00 37.83 36.72 1xsa s LYS 82 CO 0.07 -0.49 0.34 1.03 1.55 0.00 0.00 175.35 177.84 1xsa s ARG 83 N 2.67 1.32 -0.95 4.03 1.81 -1.26 -5.03 118.95 121.54 1xsa s ARG 83 Ca 0.09 -1.28 -0.22 0.00 -1.72 0.00 0.00 55.73 52.60 1xsa s ARG 83 Cb -0.14 0.40 0.07 0.00 -0.45 0.00 0.00 34.95 34.83 1xsa s ARG 83 CO -0.16 -0.51 1.31 -1.21 -0.68 0.00 0.00 175.30 174.05 1xsa s GLU 84 N -4.02 3.53 0.12 3.54 2.02 -1.26 -2.81 118.70 119.82 1xsa s GLU 84 Ca 0.23 -1.22 -0.32 0.00 0.02 0.00 0.00 54.97 53.68 1xsa s GLU 84 Cb 0.02 -5.06 -0.12 0.00 0.10 0.00 0.00 34.13 29.08 1xsa s GLU 84 CO 0.06 -2.05 1.78 -0.11 0.02 0.00 0.00 175.26 174.96 1xsa n LEU 85 N 8.15 3.81 -4.08 1.80 7.94 5.50 -4.48 117.00 135.64 1xsa n LEU 85 Ca 0.25 1.02 -0.25 0.00 -1.11 0.00 0.00 56.01 55.92 1xsa n LEU 85 Cb 0.50 -1.51 -0.16 0.00 0.53 0.00 0.00 43.42 42.78 1xsa n LEU 85 CO 0.62 0.07 -0.48 0.20 -1.11 0.00 0.00 177.39 176.69 1xsa s ASN 86 N 2.27 1.87 0.18 1.96 0.02 -1.26 0.20 114.94 120.19 1xsa s ASN 86 Ca 0.81 -0.31 -0.08 0.00 -1.02 0.00 0.00 52.86 52.26 1xsa s ASN 86 Cb -0.54 -0.62 -0.01 0.00 0.02 0.00 0.00 41.25 40.10 1xsa s ASN 86 CO 0.38 0.10 0.29 -0.72 0.02 0.00 0.00 177.10 177.17 1xsa s TYR 87 N 0.24 0.52 -0.99 2.20 1.13 -1.23 -4.81 117.35 114.43 1xsa s TYR 87 Ca -0.07 -0.87 0.12 0.00 -1.41 0.00 0.00 57.07 54.84 1xsa s TYR 87 Cb -0.12 -0.10 -0.03 0.00 -1.10 0.00 0.00 41.96 40.61 1xsa s TYR 87 CO 0.02 -0.75 0.66 1.33 -2.51 0.00 0.00 175.55 174.30 1xsa n VAL 88 N -0.25 0.00 0.00 -3.49 0.24 -1.26 -2.94 118.33 110.63 1xsa n VAL 88 Ca -0.05 -0.35 0.00 0.00 -2.04 0.00 0.00 64.34 61.90 1xsa n VAL 88 Cb 0.63 1.11 0.00 0.00 -1.47 0.00 0.00 33.84 34.12 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 -0.40 0.00 -1.68 2.33 0.00 -1.26 0.34 120.51 119.84 1xsa n ALA 89 Ca 0.04 0.00 -0.34 0.00 0.00 0.00 0.00 53.44 53.15 1xsa n ALA 89 Cb 0.24 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.69 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 2.57 -3.48 0.00 5.12 -1.26 -4.75 116.66 114.86 1xsa n ARG 90 Ca 0.00 -2.96 -0.22 0.00 -1.93 0.00 0.00 57.85 52.74 1xsa n ARG 90 Cb 0.00 -2.20 0.07 0.00 -1.16 0.00 0.00 32.46 29.18 1xsa n ARG 90 CO 0.00 0.00 0.00 0.09 -1.93 0.00 0.00 177.63 175.79 1xsa n ASN 91 N 0.05 -6.10 -3.63 0.55 3.02 1.03 -4.96 115.26 105.22 1xsa n ASN 91 Ca 0.52 -0.49 -0.28 0.00 -0.03 0.00 0.00 54.58 54.30 1xsa n ASN 91 Cb 0.40 -4.74 -0.12 0.00 -0.61 0.00 0.00 39.78 34.71 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 1xsa s LYS 92 N -6.18 1.31 0.00 3.52 1.02 0.20 -5.02 119.74 114.59 1xsa s LYS 92 Ca 0.53 -2.20 -0.10 0.00 0.02 0.00 0.00 55.97 54.22 1xsa s LYS 92 Cb -0.23 -2.16 -0.12 0.00 -0.52 0.00 0.00 37.83 34.79 1xsa s LYS 92 CO 0.66 -1.25 1.16 -2.30 -0.92 0.00 0.00 175.35 172.70 1xsa n PRO 93 N 3.12 0.00 -2.90 -1.68 -0.02 -1.25 -4.21 135.00 128.07 1xsa n PRO 93 Ca 0.17 -0.65 -0.27 0.00 -2.02 0.00 0.00 63.50 60.73 1xsa n PRO 93 Cb 0.39 -2.13 -0.01 0.00 -0.02 0.00 0.00 33.50 31.73 1xsa n PRO 93 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 1xsa s LYS 94 N 5.53 3.56 0.16 -0.52 -0.14 -1.15 -4.90 119.74 122.29 1xsa s LYS 94 Ca 0.22 0.08 -0.15 0.00 -1.36 0.00 0.00 55.97 54.77 1xsa s LYS 94 Cb 0.05 -2.47 -0.07 0.00 -1.68 0.00 0.00 37.83 33.66 1xsa s LYS 94 CO 0.11 -0.06 0.58 0.99 -0.76 0.00 0.00 175.35 176.21 1xsa s THR 95 N -2.54 4.80 -0.05 2.17 2.01 0.31 -3.50 115.64 118.84 1xsa s THR 95 Ca 0.46 0.91 -0.03 0.00 0.31 0.00 0.00 61.69 63.34 1xsa s THR 95 Cb -0.10 -3.76 0.03 0.00 0.01 0.00 0.00 72.50 68.68 1xsa s THR 95 CO 0.40 0.24 0.11 -0.69 -0.69 0.00 0.00 174.62 173.99 1xsa s VAL 96 N -1.47 -0.03 -0.14 3.82 1.01 0.54 0.22 120.40 124.35 1xsa s VAL 96 Ca 0.39 0.12 -0.03 0.00 0.00 0.00 0.00 61.98 62.46 1xsa s VAL 96 Cb -0.15 -0.18 -0.03 0.00 0.00 0.00 0.00 36.38 36.02 1xsa s VAL 96 CO 0.19 0.05 -0.03 -0.63 0.00 0.00 0.00 175.10 174.68 1xsa s ILE 97 N 0.75 3.95 -0.15 2.22 1.01 0.23 0.91 121.20 130.11 1xsa s ILE 97 Ca -0.06 -0.35 -0.00 0.00 0.00 0.00 0.00 60.65 60.24 1xsa s ILE 97 Cb -0.08 -2.71 -0.01 0.00 0.01 0.00 0.00 42.46 39.68 1xsa s ILE 97 CO -0.03 0.52 -0.13 -0.31 0.00 0.00 0.00 174.94 174.98 1xsa s TYR 98 N 0.07 2.81 0.23 3.97 1.51 -1.12 0.33 117.35 125.15 1xsa s TYR 98 Ca 0.00 -0.85 0.09 0.00 -1.01 0.00 0.00 57.07 55.30 1xsa s TYR 98 Cb -0.13 -1.88 -0.04 0.00 -0.11 0.00 0.00 41.96 39.79 1xsa s TYR 98 CO 0.03 -0.36 -0.03 -1.58 -1.11 0.00 0.00 175.55 172.50 1xsa s TRP 99 N 0.65 2.69 -0.02 2.71 0.51 -0.29 -4.06 118.94 121.13 1xsa s TRP 99 Ca -0.07 -0.21 -0.25 0.00 -2.12 0.00 0.00 56.10 53.44 1xsa s TRP 99 Cb -0.16 -1.23 -0.04 0.00 -0.81 0.00 0.00 33.47 31.23 1xsa s TRP 99 CO 0.02 0.58 0.79 -0.51 -0.51 0.00 0.00 176.95 177.32 1xsa s LEU 100 N -3.38 4.37 0.01 2.99 1.43 -1.25 0.45 118.68 123.29 1xsa s LEU 100 Ca 0.29 1.37 0.01 0.00 -1.03 0.00 0.00 54.13 54.77 1xsa s LEU 100 Cb -0.07 -3.24 -0.01 0.00 0.03 0.00 0.00 46.19 42.90 1xsa s LEU 100 CO 0.18 -0.11 -0.03 0.00 0.23 0.00 0.00 176.35 176.62 1xsa s ALA 101 N 0.62 0.19 -0.07 4.21 0.00 -0.56 -1.93 121.76 124.22 1xsa s ALA 101 Ca 0.41 -0.23 0.05 0.00 0.00 0.00 0.00 51.96 52.19 1xsa s ALA 101 Cb -0.19 -0.00 -0.01 0.00 0.00 0.00 0.00 23.12 22.92 1xsa s ALA 101 CO 0.22 0.00 -0.24 -2.00 0.00 0.00 0.00 175.76 173.74 1xsa s GLU 102 N -0.43 2.61 -0.39 0.00 2.12 -0.89 -1.85 118.70 119.88 1xsa s GLU 102 Ca -0.03 -0.85 -0.23 0.00 0.36 0.00 0.00 54.97 54.21 1xsa s GLU 102 Cb -0.03 -2.12 0.01 0.00 0.26 0.00 0.00 34.13 32.25 1xsa s GLU 102 CO -0.00 0.29 0.78 0.14 -0.54 0.00 0.00 175.26 175.93 1xsa s VAL 103 N 0.05 4.71 -1.05 3.70 -7.23 -1.14 -1.99 120.40 117.45 1xsa s VAL 103 Ca -0.09 0.74 0.12 0.00 -1.81 0.00 0.00 61.98 60.94 1xsa s VAL 103 Cb -0.15 -4.24 0.12 0.00 0.56 0.00 0.00 36.38 32.66 1xsa s VAL 103 CO 0.05 -0.52 1.38 2.29 -0.31 0.00 0.00 175.10 177.99 1xsa n LYS 104 N 6.52 0.02 -3.44 4.82 2.85 -0.62 -3.96 118.16 124.35 1xsa n LYS 104 Ca 0.03 0.28 -0.44 0.00 -1.05 0.00 0.00 58.31 57.13 1xsa n LYS 104 Cb 0.48 -1.50 -0.05 0.00 -0.65 0.00 0.00 35.03 33.31 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 -2.95 6.18 0.57 -5.58 1.01 -1.26 -4.88 116.67 109.76 1xsa s ASP 105 Ca 0.07 -2.42 0.28 0.00 0.71 0.00 0.00 52.55 51.19 1xsa s ASP 105 Cb 0.08 -2.11 1.50 0.00 1.01 0.00 0.00 42.92 43.40 1xsa s ASP 105 CO 0.22 -0.61 1.96 0.22 0.21 0.00 0.00 175.17 177.17 1xsa h TYR 106 N 7.96 0.00 -0.57 4.23 5.03 -1.97 0.85 116.97 132.50 1xsa h TYR 106 Ca -0.05 0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.26 1xsa h TYR 106 Cb 1.04 0.00 0.00 0.00 1.55 0.00 0.00 36.73 39.32 1xsa h TYR 106 CO 0.85 0.00 0.00 -0.40 -1.32 0.00 0.00 178.16 177.29 1xsa n ASP 107 N -3.91 5.19 -4.32 -2.11 3.85 -1.26 -5.01 116.55 108.98 1xsa n ASP 107 Ca 0.08 -2.75 -0.40 0.00 -0.71 0.00 0.00 54.79 51.00 1xsa n ASP 107 Cb 0.59 -0.63 0.01 0.00 -1.35 0.00 0.00 41.12 39.74 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 0.70 0.70 -3.49 2.12 3.14 0.30 -4.86 118.33 116.94 1xsa n VAL 108 Ca 0.26 -0.50 -0.42 0.00 -2.96 0.00 0.00 64.34 60.72 1xsa n VAL 108 Cb 1.05 -0.14 -0.09 0.00 -1.06 0.00 0.00 33.84 33.60 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 -1.19 2.88 -1.17 1.45 2.56 -1.26 -4.99 118.70 116.98 1xsa s GLU 109 Ca 0.60 -1.21 -0.22 0.00 0.00 0.00 0.00 54.97 54.14 1xsa s GLU 109 Cb -0.55 -3.94 -0.02 0.00 2.00 0.00 0.00 34.13 31.61 1xsa s GLU 109 CO 0.63 -0.86 1.83 0.42 -0.56 0.00 0.00 175.26 176.72 1xsa s ILE 110 N 1.60 3.74 -0.06 -3.70 1.09 -1.25 -4.61 121.20 118.00 1xsa s ILE 110 Ca 0.04 -1.13 -0.30 0.00 -1.10 0.00 0.00 60.65 58.16 1xsa s ILE 110 Cb -0.21 -4.73 -0.03 0.00 -1.06 0.00 0.00 42.46 36.42 1xsa s ILE 110 CO 0.07 -1.38 1.23 -0.13 -0.10 0.00 0.00 174.94 174.63 1xsa s ARG 111 N 5.73 4.33 -0.45 2.79 0.52 1.74 -4.76 118.95 128.86 1xsa s ARG 111 Ca 0.62 1.71 -0.19 0.00 -0.52 0.00 0.00 55.73 57.35 1xsa s ARG 111 Cb -0.00 -3.57 0.03 0.00 0.52 0.00 0.00 34.95 31.93 1xsa s ARG 111 CO 0.08 -0.48 0.56 -0.51 0.02 0.00 0.00 175.30 174.96 1xsa s LEU 112 N 2.32 4.79 1.04 2.53 1.43 -1.26 -0.21 118.68 129.32 1xsa s LEU 112 Ca 0.57 -0.64 -0.14 0.00 -1.03 0.00 0.00 54.13 52.89 1xsa s LEU 112 Cb -0.25 -2.51 0.21 0.00 0.03 0.00 0.00 46.19 43.66 1xsa s LEU 112 CO 0.22 -0.73 1.10 -0.44 0.23 0.00 0.00 176.35 176.73 1xsa s SER 113 N 2.13 2.27 -0.30 2.29 0.01 -1.21 -4.65 113.70 114.24 1xsa s SER 113 Ca 0.16 1.04 -0.16 0.00 1.31 0.00 0.00 55.95 58.31 1xsa s SER 113 Cb -0.17 -1.62 -0.17 0.00 0.21 0.00 0.00 66.02 64.27 1xsa s SER 113 CO 0.15 -3.33 1.36 0.00 0.41 0.00 0.00 173.24 171.82 1xsa n HIS 114 N -4.29 0.25 0.00 2.43 1.44 -1.26 -2.43 115.22 111.36 1xsa n HIS 114 Ca 0.07 -0.18 0.00 0.00 -2.01 0.00 0.00 57.72 55.60 1xsa n HIS 114 Cb 0.58 -1.13 0.00 0.00 0.12 0.00 0.00 29.99 29.56 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 6.22 0.00 -4.21 -1.40 1.02 -1.26 -5.15 120.64 115.86 1xsa n GLU 115 Ca 0.24 0.00 -0.12 0.00 -0.02 0.00 0.00 57.16 57.26 1xsa n GLU 115 Cb 0.41 0.00 -0.10 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 -0.95 1.08 -0.01 -0.32 3.76 -1.02 -4.56 115.29 113.26 1xsa s HIS 116 Ca 0.00 -1.08 0.19 0.00 -0.15 0.00 0.00 55.06 54.02 1xsa s HIS 116 Cb 0.00 -0.62 0.33 0.00 1.11 0.00 0.00 32.58 33.40 1xsa s HIS 116 CO 0.00 -0.30 1.13 0.94 -0.85 0.00 0.00 174.74 175.66 1xsa n GLN 117 N -0.18 0.07 -3.64 1.40 -0.06 -1.17 -4.60 117.38 109.21 1xsa n GLN 117 Ca -0.07 -1.80 -0.07 0.00 -2.00 0.00 0.00 57.00 53.06 1xsa n GLN 117 Cb 0.63 0.07 -0.07 0.00 -4.06 0.00 0.00 30.24 26.82 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1xsa s ALA 118 N -0.13 -1.95 -0.18 1.69 0.00 -1.21 -4.90 121.76 115.08 1xsa s ALA 118 Ca 0.25 2.28 -0.10 0.00 0.00 0.00 0.00 51.96 54.38 1xsa s ALA 118 Cb 0.29 -1.45 0.06 0.00 0.00 0.00 0.00 23.12 22.03 1xsa s ALA 118 CO -0.12 -0.36 0.45 1.52 0.00 0.00 0.00 175.76 177.25 1xsa s TYR 119 N 1.27 -0.66 0.12 0.00 1.13 -1.26 -1.14 117.35 116.81 1xsa s TYR 119 Ca -0.07 1.39 0.05 0.00 -1.41 0.00 0.00 57.07 57.03 1xsa s TYR 119 Cb -0.05 0.31 -0.04 0.00 -1.10 0.00 0.00 41.96 41.08 1xsa s TYR 119 CO -0.14 -0.36 -0.11 1.03 -2.51 0.00 0.00 175.55 173.45 1xsa s ARG 120 N 1.37 0.99 -0.46 -3.49 0.52 -1.20 -4.99 118.95 111.68 1xsa s ARG 120 Ca -0.09 -1.30 -0.09 0.00 -0.52 0.00 0.00 55.73 53.73 1xsa s ARG 120 Cb -0.08 -0.69 0.11 0.00 0.52 0.00 0.00 34.95 34.82 1xsa s ARG 120 CO -0.13 0.11 0.33 -1.58 0.02 0.00 0.00 175.30 174.05 1xsa s TRP 121 N -2.69 3.41 0.42 -0.53 0.52 -1.26 -3.36 118.94 115.45 1xsa s TRP 121 Ca 0.11 -1.80 0.04 0.00 0.02 0.00 0.00 56.10 54.48 1xsa s TRP 121 Cb -0.01 -3.40 -0.05 0.00 -1.15 0.00 0.00 33.47 28.86 1xsa s TRP 121 CO 0.01 -0.97 0.03 -0.51 0.02 0.00 0.00 176.95 175.54 1xsa s LEU 122 N 1.38 2.49 0.00 2.99 1.43 -0.65 -4.84 118.68 121.48 1xsa s LEU 122 Ca 0.05 -1.48 -0.08 0.00 -1.03 0.00 0.00 54.13 51.59 1xsa s LEU 122 Cb -0.26 -0.67 0.14 0.00 0.03 0.00 0.00 46.19 45.44 1xsa s LEU 122 CO -0.00 -0.64 0.88 0.61 0.23 0.00 0.00 176.35 177.43 1xsa n GLY 123 N -0.98 -0.66 0.15 -3.19 0.00 -1.26 0.27 105.19 99.52 1xsa n GLY 123 Ca -0.08 -1.81 -0.12 0.00 0.00 0.00 0.00 46.02 44.01 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 -0.31 0.12 0.99 5.85 -1.87 0.15 115.31 120.24 1xsa h LEU 124 Ca -0.29 0.04 0.01 0.00 0.84 0.00 0.00 57.88 58.48 1xsa h LEU 124 Cb 0.87 0.13 -0.02 0.00 0.37 0.00 0.00 40.66 42.01 1xsa h LEU 124 CO 0.23 -0.16 -0.14 1.05 -0.34 0.00 0.00 178.44 179.08 1xsa h GLU 125 N -0.20 -0.29 -0.44 1.25 4.11 -1.94 0.41 114.58 117.48 1xsa h GLU 125 Ca 0.03 0.02 -0.02 0.00 0.07 0.00 0.00 59.36 59.46 1xsa h GLU 125 Cb 0.24 0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.53 1xsa h GLU 125 CO -0.09 -0.20 0.21 1.49 0.07 0.00 0.00 179.01 180.49 1xsa h GLU 126 N -0.30 0.61 0.00 1.06 4.81 -1.90 0.82 114.58 119.67 1xsa h GLU 126 Ca 0.01 -0.07 -0.07 0.00 -0.13 0.00 0.00 59.36 59.10 1xsa h GLU 126 Cb 0.30 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.55 1xsa h GLU 126 CO -0.05 0.48 -0.35 0.00 -0.73 0.00 0.00 179.01 178.35 1xsa h ALA 127 N 1.62 1.13 -0.26 2.92 0.00 0.17 -2.83 119.26 122.01 1xsa h ALA 127 Ca 0.15 -0.32 -0.19 0.00 0.00 0.00 0.00 54.91 54.56 1xsa h ALA 127 Cb 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1xsa h ALA 127 CO -0.02 0.44 -0.56 0.00 0.00 0.00 0.00 179.25 179.11 1xsa h GLN 129 N 0.61 -0.03 -0.80 0.00 -0.00 -1.24 -1.77 115.11 111.88 1xsa h GLN 129 Ca 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 58.65 58.68 1xsa h GLN 129 Cb 1.17 0.01 -0.04 0.00 -0.00 0.00 0.00 27.48 28.61 1xsa h GLN 129 CO 0.12 0.33 0.52 -0.07 -0.00 0.00 0.00 178.83 179.74 1xsa h LEU 130 N -0.40 0.88 0.86 0.06 3.38 -1.57 -2.97 115.31 115.56 1xsa h LEU 130 Ca -0.00 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.91 1xsa h LEU 130 Cb 0.38 -0.21 0.01 0.00 0.09 0.00 0.00 40.66 40.93 1xsa h LEU 130 CO 0.01 0.62 -0.41 0.00 0.09 0.00 0.00 178.44 178.74 1xsa h ALA 131 N 1.32 -1.16 0.00 1.53 0.00 -1.25 -3.35 119.26 116.35 1xsa h ALA 131 Ca 0.31 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1xsa h ALA 131 Cb -0.05 0.45 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1xsa h ALA 131 CO -0.09 -1.12 0.00 0.00 0.00 0.00 0.00 179.25 178.04 1xsa n GLN 132 N -5.57 0.00 -3.90 0.00 10.64 -0.67 -4.84 117.38 113.03 1xsa n GLN 132 Ca -0.15 0.00 -0.36 0.00 -1.83 0.00 0.00 57.00 54.66 1xsa n GLN 132 Cb 0.46 -3.51 -0.07 0.00 -0.86 0.00 0.00 30.24 26.25 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 -1.97 3.46 0.21 2.61 0.08 -1.26 -4.99 117.98 116.11 1xsa s PHE 133 Ca 0.00 0.38 -0.09 0.00 0.12 0.00 0.00 56.93 57.34 1xsa s PHE 133 Cb 0.00 -2.01 0.24 0.00 -0.57 0.00 0.00 43.02 40.69 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 5.71 0.63 -0.33 0.44 1.63 -1.96 -0.17 116.57 122.52 1xsa h LYS 134 Ca -0.48 -0.04 -0.05 0.00 -0.85 0.00 0.00 60.65 59.23 1xsa h LYS 134 Cb 1.19 -0.14 -0.01 0.00 -0.60 0.00 0.00 32.23 32.67 1xsa h LYS 134 CO 0.65 0.42 0.02 0.93 -3.45 0.00 0.00 179.45 178.01 1xsa h GLU 135 N 0.65 0.56 0.05 1.90 4.39 -1.94 -1.72 114.58 118.48 1xsa h GLU 135 Ca 0.30 -0.17 -0.00 0.00 0.34 0.00 0.00 59.36 59.83 1xsa h GLU 135 Cb 0.21 -0.06 -0.00 0.00 -0.10 0.00 0.00 28.75 28.80 1xsa h GLU 135 CO -0.19 0.68 -0.03 0.52 -1.16 0.00 0.00 179.01 178.82 1xsa h MET 136 N 0.38 -0.08 -0.51 2.33 2.86 -1.82 3.99 114.93 122.09 1xsa h MET 136 Ca 0.10 0.01 0.07 0.00 -2.06 0.00 0.00 59.70 57.81 1xsa h MET 136 Cb 0.41 0.02 -0.06 0.00 0.06 0.00 0.00 31.60 32.03 1xsa h MET 136 CO 0.01 -0.05 0.18 0.87 1.06 0.00 0.00 176.91 178.98 1xsa h LYS 137 N -0.08 0.34 -0.17 1.72 1.57 -1.00 0.69 116.57 119.65 1xsa h LYS 137 Ca -0.00 -0.02 -0.14 0.00 -1.87 0.00 0.00 60.65 58.62 1xsa h LYS 137 Cb 0.07 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.30 1xsa h LYS 137 CO 0.00 0.23 -0.44 0.00 -0.57 0.00 0.00 179.45 178.67 1xsa h ALA 138 N 1.34 0.28 -0.87 3.86 0.00 -0.73 0.24 119.26 123.39 1xsa h ALA 138 Ca 0.24 -0.47 0.07 0.00 0.00 0.00 0.00 54.91 54.75 1xsa h ALA 138 Cb 0.27 -0.04 -0.06 0.00 0.00 0.00 0.00 17.79 17.96 1xsa h ALA 138 CO -0.25 0.41 0.54 0.00 0.00 0.00 0.00 179.25 179.95 1xsa h ALA 139 N 0.56 1.20 -0.20 0.00 0.00 0.85 2.03 119.26 123.70 1xsa h ALA 139 Ca -0.01 -0.00 -0.11 0.00 0.00 0.00 0.00 54.91 54.79 1xsa h ALA 139 Cb 1.06 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.62 1xsa h ALA 139 CO 0.10 0.27 -0.29 -0.07 0.00 0.00 0.00 179.25 179.25 1xsa h LEU 140 N 0.96 0.60 -0.18 0.00 3.38 0.47 0.22 115.31 120.77 1xsa h LEU 140 Ca 0.38 -0.52 -0.03 0.00 0.09 0.00 0.00 57.88 57.81 1xsa h LEU 140 Cb 0.20 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 1xsa h LEU 140 CO -0.18 1.00 0.00 -0.61 0.09 0.00 0.00 178.44 178.74 1xsa h GLN 141 N 0.22 0.31 -0.30 1.13 4.15 0.61 0.04 115.11 121.27 1xsa h GLN 141 Ca 0.02 -0.10 -0.07 0.00 0.77 0.00 0.00 58.65 59.27 1xsa h GLN 141 Cb 0.87 -0.03 -0.02 0.00 0.21 0.00 0.00 27.48 28.52 1xsa h GLN 141 CO 0.07 0.52 -0.11 0.93 -1.93 0.00 0.00 178.83 178.31 1xsa h GLU 142 N 0.06 0.51 -0.26 1.69 5.08 0.32 -1.73 114.58 120.26 1xsa h GLU 142 Ca 0.05 -0.14 -0.01 0.00 -1.00 0.00 0.00 59.36 58.26 1xsa h GLU 142 Cb 0.38 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.56 1xsa h GLU 142 CO 0.01 0.62 0.12 0.78 -1.00 0.00 0.00 179.01 179.54 1xsa h GLY 143 N 0.92 0.41 1.27 -3.84 0.00 -0.19 -2.42 103.07 99.20 1xsa h GLY 143 Ca 0.09 -0.21 -0.00 0.00 0.00 0.00 0.00 47.33 47.21 1xsa h GLY 143 CO 0.03 0.20 0.43 0.45 0.00 0.00 0.00 176.54 177.64 1xsa h HIS 144 N 0.28 0.94 -0.57 5.60 3.86 -0.57 -2.48 115.15 122.21 1xsa h HIS 144 Ca 0.09 0.00 0.09 0.00 -1.16 0.00 0.00 60.37 59.39 1xsa h HIS 144 Cb 0.13 -0.31 -0.07 0.00 1.06 0.00 0.00 27.41 28.22 1xsa h HIS 144 CO -0.02 0.63 0.17 0.37 0.86 0.00 0.00 177.93 179.94 1xsa h GLN 145 N 0.99 0.31 -0.17 2.45 5.75 -0.82 -1.08 115.11 122.54 1xsa h GLN 145 Ca 0.26 -0.02 -0.04 0.00 -0.15 0.00 0.00 58.65 58.70 1xsa h GLN 145 Cb -0.04 -0.07 -0.01 0.00 1.07 0.00 0.00 27.48 28.44 1xsa h GLN 145 CO -0.05 0.21 -0.04 0.35 -2.65 0.00 0.00 178.83 176.65 1xsa h PHE 146 N 0.32 0.36 -0.77 3.99 3.04 -1.31 -2.95 116.94 119.62 1xsa h PHE 146 Ca 0.29 -0.08 0.14 0.00 3.98 0.00 0.00 57.97 62.30 1xsa h PHE 146 Cb 0.38 -0.09 -0.09 0.00 2.56 0.00 0.00 35.95 38.71 1xsa h PHE 146 CO -0.20 0.60 0.34 -0.07 -2.02 0.00 0.00 178.31 176.96 1xsa h LEU 147 N 0.03 0.37 -2.02 0.59 3.38 -1.02 0.68 115.31 117.32 1xsa h LEU 147 Ca 0.04 0.10 -0.02 0.00 0.09 0.00 0.00 57.88 58.09 1xsa h LEU 147 Cb 0.48 0.05 -0.00 0.00 0.09 0.00 0.00 40.66 41.28 1xsa h LEU 147 CO 0.02 0.15 -0.09 0.00 0.09 0.00 0.00 178.44 178.61 1xsa n SER 149 N -3.88 0.29 0.00 0.00 7.64 0.23 -4.14 113.62 113.77 1xsa n SER 149 Ca -0.02 -0.89 0.00 0.00 1.01 0.00 0.00 58.87 58.97 1xsa n SER 149 Cb 0.19 -0.05 0.00 0.00 -1.01 0.00 0.00 64.21 63.34 1xsa n SER 149 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 1xsa n ILE 150 N -0.86 0.00 0.59 0.44 5.41 0.00 -4.92 119.36 120.02 1xsa n ILE 150 Ca 0.20 0.00 0.05 0.00 1.00 0.00 0.00 62.75 64.00 1xsa n ILE 150 Cb 0.19 0.00 0.17 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 2.21 -0.08 0.38 1.02 -1.26 -3.95 120.64 118.96 1xsa n GLU 151 Ca 0.00 -1.34 -0.09 0.00 -0.02 0.00 0.00 57.16 55.71 1xsa n GLU 151 Cb 0.00 -1.50 0.07 0.00 -0.02 0.00 0.00 31.44 29.99 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 3.37 0.82 0.00 0.62 0.00 -1.83 -3.52 119.26 118.72 1xsa h ALA 152 Ca 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 54.91 54.51 1xsa h ALA 152 Cb 0.75 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.40 1xsa h ALA 152 CO 0.09 0.64 0.00 1.28 0.00 0.00 0.00 179.25 181.26