#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 4.46 -0.15 1.61 0.04 -1.26 -5.02 135.00 134.68 1xsa s PRO 2 Ca 0.00 1.87 -0.17 0.00 0.04 0.00 0.00 61.00 62.74 1xsa s PRO 2 Cb 0.00 -3.04 -0.04 0.00 0.04 0.00 0.00 34.50 31.46 1xsa s PRO 2 CO 0.00 0.03 0.43 -0.51 0.04 0.00 0.00 177.00 176.99 1xsa s LEU 3 N -1.76 4.24 0.00 -3.56 1.02 -1.26 -4.94 118.68 112.42 1xsa s LEU 3 Ca 0.48 0.70 0.00 0.00 0.02 0.00 0.00 54.13 55.33 1xsa s LEU 3 Cb -0.32 -2.61 0.00 0.00 0.02 0.00 0.00 46.19 43.28 1xsa s LEU 3 CO 0.42 -0.01 0.00 0.61 0.02 0.00 0.00 176.35 177.39 1xsa n GLY 4 N 3.45 0.47 0.00 -3.19 0.00 -1.26 -4.30 105.19 100.36 1xsa n GLY 4 Ca -0.08 0.23 0.00 0.00 0.00 0.00 0.00 46.02 46.17 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 1.20 0.00 -4.87 1.61 7.64 -1.26 -5.09 113.62 112.85 1xsa n SER 5 Ca 0.00 0.00 -0.28 0.00 1.01 0.00 0.00 58.87 59.60 1xsa n SER 5 Cb 0.00 0.00 0.09 0.00 -1.01 0.00 0.00 64.21 63.29 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 3.81 1.95 0.02 1.43 1.00 -1.26 -5.03 119.30 121.23 1xsa s MET 6 Ca 0.00 -0.02 -0.19 0.00 0.00 0.00 0.00 55.69 55.48 1xsa s MET 6 Cb 0.00 -2.00 -0.06 0.00 0.00 0.00 0.00 34.83 32.77 1xsa s MET 6 CO 0.00 -1.54 0.56 0.00 0.00 0.00 0.00 175.02 174.03 1xsa s ALA 7 N -3.51 3.55 0.00 3.03 0.00 -1.26 -4.96 121.76 118.62 1xsa s ALA 7 Ca 0.62 -0.01 0.00 0.00 0.00 0.00 0.00 51.96 52.57 1xsa s ALA 7 Cb -0.11 -2.65 0.00 0.00 0.00 0.00 0.00 23.12 20.36 1xsa s ALA 7 CO 0.48 0.29 0.00 1.28 0.00 0.00 0.00 175.76 177.81 1xsa n LEU 8 N 2.25 0.00 -4.46 0.00 4.77 -1.26 -4.96 117.00 113.34 1xsa n LEU 8 Ca -0.09 0.00 -0.34 0.00 -0.03 0.00 0.00 56.01 55.54 1xsa n LEU 8 Cb 0.51 0.00 -0.12 0.00 -2.33 0.00 0.00 43.42 41.48 1xsa n LEU 8 CO 0.42 -0.39 -0.34 -0.60 -1.33 0.00 0.00 177.39 175.15 1xsa s ARG 9 N -0.78 3.63 0.43 3.23 3.52 -1.26 0.11 118.95 127.84 1xsa s ARG 9 Ca 0.00 -0.52 0.06 0.00 -0.13 0.00 0.00 55.73 55.14 1xsa s ARG 9 Cb 0.00 -3.03 -0.06 0.00 -1.56 0.00 0.00 34.95 30.31 1xsa s ARG 9 CO 0.00 0.08 0.06 0.00 -0.81 0.00 0.00 175.30 174.63 1xsa s ALA 10 N 0.81 3.48 -0.03 6.12 0.00 1.16 -1.81 121.76 131.50 1xsa s ALA 10 Ca -0.00 -1.88 -0.06 0.00 0.00 0.00 0.00 51.96 50.02 1xsa s ALA 10 Cb -0.14 -0.00 0.01 0.00 0.00 0.00 0.00 23.12 22.98 1xsa s ALA 10 CO 0.02 -0.12 0.14 0.00 0.00 0.00 0.00 175.76 175.80 1xsa s GLY 12 N -0.69 1.54 -0.16 0.00 0.00 0.72 -2.30 107.32 106.44 1xsa s GLY 12 Ca -0.08 -1.76 -0.00 0.00 0.00 0.00 0.00 44.72 42.88 1xsa s GLY 12 CO 0.01 -1.49 -0.15 1.08 0.00 0.00 0.00 173.10 172.56 1xsa s LEU 13 N -3.22 2.49 -0.96 0.66 1.43 -1.24 -1.59 118.68 116.25 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 0.07 -1.57 -0.03 0.00 0.03 0.00 0.00 46.19 44.69 1xsa s LEU 13 CO 0.12 0.07 1.84 -0.63 0.23 0.00 0.00 176.35 177.98 1xsa s ILE 14 N 0.90 3.57 0.12 -0.59 -1.09 0.87 -4.63 121.20 120.36 1xsa s ILE 14 Ca -0.03 -0.54 -0.25 0.00 -2.23 0.00 0.00 60.65 57.60 1xsa s ILE 14 Cb -0.15 -4.29 -0.07 0.00 -1.58 0.00 0.00 42.46 36.36 1xsa s ILE 14 CO -0.01 -1.17 0.76 -0.63 -1.23 0.00 0.00 174.94 172.65 1xsa s ILE 15 N 9.02 4.50 0.12 2.92 1.01 -1.26 -0.60 121.20 136.91 1xsa s ILE 15 Ca 0.65 1.64 -0.18 0.00 0.00 0.00 0.00 60.65 62.77 1xsa s ILE 15 Cb -0.05 -4.11 0.04 0.00 0.01 0.00 0.00 42.46 38.35 1xsa s ILE 15 CO -0.01 0.48 0.44 0.72 0.00 0.00 0.00 174.94 176.57 1xsa s PHE 16 N -0.82 -0.27 -0.08 3.97 -0.12 -0.59 -2.60 117.98 117.47 1xsa s PHE 16 Ca 0.36 0.01 0.02 0.00 -0.05 0.00 0.00 56.93 57.27 1xsa s PHE 16 Cb -0.22 0.31 0.01 0.00 -0.63 0.00 0.00 43.02 42.49 1xsa s PHE 16 CO 0.25 -0.71 -0.12 0.50 -0.05 0.00 0.00 175.22 175.09 1xsa s ARG 17 N -3.62 1.75 -0.13 1.99 6.06 -1.00 -2.25 118.95 121.74 1xsa s ARG 17 Ca 0.02 -0.41 -0.16 0.00 -2.50 0.00 0.00 55.73 52.68 1xsa s ARG 17 Cb 0.01 -1.50 -0.05 0.00 0.06 0.00 0.00 34.95 33.48 1xsa s ARG 17 CO -0.11 -0.03 0.37 -0.98 -2.50 0.00 0.00 175.30 172.06 1xsa s ARG 18 N 0.86 4.26 0.71 5.12 1.70 -1.25 -2.18 118.95 128.16 1xsa s ARG 18 Ca -0.11 0.26 -0.04 0.00 -0.47 0.00 0.00 55.73 55.37 1xsa s ARG 18 Cb -0.15 -3.41 0.15 0.00 -0.57 0.00 0.00 34.95 30.96 1xsa s ARG 18 CO 0.01 0.24 0.97 0.00 -1.08 0.00 0.00 175.30 175.45 1xsa h LEU 20 N 0.00 1.05 -7.36 0.00 3.38 -1.98 -3.46 115.31 106.94 1xsa h LEU 20 Ca -0.32 0.00 0.14 0.00 0.09 0.00 0.00 57.88 57.80 1xsa h LEU 20 Cb 1.09 -0.22 -0.11 0.00 0.09 0.00 0.00 40.66 41.50 1xsa h LEU 20 CO 0.31 0.69 0.48 -0.51 0.09 0.00 0.00 178.44 179.50 1xsa s ILE 21 N -6.04 0.00 0.39 1.22 1.10 -1.26 -5.06 121.20 111.55 1xsa s ILE 21 Ca -0.12 -0.36 -0.27 0.00 -0.51 0.00 0.00 60.65 59.39 1xsa s ILE 21 Cb 0.20 -1.55 -0.11 0.00 0.15 0.00 0.00 42.46 41.15 1xsa s ILE 21 CO 0.81 0.00 1.34 -2.65 -2.11 0.00 0.00 174.94 172.33 1xsa n PRO 22 N -0.37 2.18 0.00 3.50 -0.02 -1.26 -3.96 135.00 135.07 1xsa n PRO 22 Ca -0.07 0.77 0.00 0.00 -2.02 0.00 0.00 63.50 62.17 1xsa n PRO 22 Cb 0.61 -2.45 0.00 0.00 -0.02 0.00 0.00 33.50 31.64 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 0.25 0.00 0.02 -0.52 5.02 -1.26 -4.79 118.16 116.88 1xsa n LYS 23 Ca 0.05 0.00 -0.19 0.00 -2.02 0.00 0.00 58.31 56.15 1xsa n LYS 23 Cb 0.39 0.00 -0.14 0.00 -0.02 0.00 0.00 35.03 35.25 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 1.58 0.00 -0.18 3.04 -2.03 -3.45 116.25 115.22 1xsa h VAL 24 Ca 0.00 -2.49 0.00 0.00 -1.01 0.00 0.00 66.70 63.20 1xsa h VAL 24 Cb 0.00 3.25 0.00 0.00 -2.01 0.00 0.00 31.29 32.53 1xsa h VAL 24 CO 0.00 0.69 0.00 0.47 -1.01 0.00 0.00 177.57 177.72 1xsa n ASP 25 N -4.24 0.00 -0.01 3.17 10.43 -1.26 -4.94 116.55 119.70 1xsa n ASP 25 Ca -0.13 -0.40 0.14 0.00 2.57 0.00 0.00 54.79 56.98 1xsa n ASP 25 Cb 0.74 0.00 0.66 0.00 1.84 0.00 0.00 41.12 44.36 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -1.07 0.00 0.00 177.20 176.72 1xsa n ASN 26 N 0.00 0.05 -2.91 -2.24 5.03 -1.26 -4.58 115.26 109.34 1xsa n ASN 26 Ca 0.00 0.16 -0.18 0.00 0.87 0.00 0.00 54.58 55.43 1xsa n ASN 26 Cb 0.20 -0.36 -0.00 0.00 -1.02 0.00 0.00 39.78 38.60 1xsa n ASN 26 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 1xsa n ASN 27 N -1.39 -3.94 0.00 6.41 3.02 -1.26 -0.96 115.26 117.14 1xsa n ASN 27 Ca 0.10 -0.11 0.00 0.00 -0.03 0.00 0.00 54.58 54.55 1xsa n ASN 27 Cb 0.30 -3.29 0.00 0.00 -0.61 0.00 0.00 39.78 36.17 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1xsa n ALA 28 N -2.94 0.00 -2.78 5.41 0.00 -1.25 -4.60 120.51 114.35 1xsa n ALA 28 Ca -0.08 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 53.01 1xsa n ALA 28 Cb 0.58 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.93 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 -0.04 4.40 0.12 0.00 1.01 -0.14 0.40 121.20 126.95 1xsa s ILE 29 Ca 0.00 -0.20 0.05 0.00 0.00 0.00 0.00 60.65 60.50 1xsa s ILE 29 Cb 0.00 -2.90 -0.04 0.00 0.01 0.00 0.00 42.46 39.53 1xsa s ILE 29 CO 0.00 0.55 -0.11 -1.61 0.00 0.00 0.00 174.94 173.77 1xsa s GLU 30 N -0.36 0.95 0.01 2.79 2.02 -0.93 -4.42 118.70 118.76 1xsa s GLU 30 Ca 0.08 -1.25 0.03 0.00 0.02 0.00 0.00 54.97 53.85 1xsa s GLU 30 Cb -0.12 -0.67 -0.04 0.00 0.10 0.00 0.00 34.13 33.40 1xsa s GLU 30 CO 0.02 0.11 -0.04 -0.06 0.02 0.00 0.00 175.26 175.31 1xsa s PHE 31 N -2.53 2.96 -0.31 1.61 0.08 0.55 -2.38 117.98 117.96 1xsa s PHE 31 Ca 0.09 0.01 -0.07 0.00 0.12 0.00 0.00 56.93 57.07 1xsa s PHE 31 Cb -0.02 -1.62 0.01 0.00 -0.57 0.00 0.00 43.02 40.82 1xsa s PHE 31 CO 0.01 0.42 0.10 -1.17 -0.10 0.00 0.00 175.22 174.48 1xsa s LEU 32 N -1.54 4.03 0.31 -0.37 2.96 -1.07 -1.48 118.68 121.51 1xsa s LEU 32 Ca 0.19 -0.78 0.09 0.00 -0.22 0.00 0.00 54.13 53.41 1xsa s LEU 32 Cb -0.11 -1.91 -0.04 0.00 0.50 0.00 0.00 46.19 44.63 1xsa s LEU 32 CO 0.09 -0.23 0.09 -0.76 -1.32 0.00 0.00 176.35 174.23 1xsa s LEU 33 N 1.50 3.26 -0.02 -0.68 1.43 -1.16 -4.66 118.68 118.35 1xsa s LEU 33 Ca 0.02 -0.72 0.06 0.00 -1.03 0.00 0.00 54.13 52.46 1xsa s LEU 33 Cb -0.18 -1.74 -0.01 0.00 0.03 0.00 0.00 46.19 44.29 1xsa s LEU 33 CO 0.03 -0.19 -0.19 -0.76 0.23 0.00 0.00 176.35 175.47 1xsa s LEU 34 N -3.79 2.02 -0.49 1.79 1.43 -0.66 -2.75 118.68 116.23 1xsa s LEU 34 Ca 0.35 -0.36 -0.15 0.00 -1.03 0.00 0.00 54.13 52.95 1xsa s LEU 34 Cb -0.04 -1.01 0.10 0.00 0.03 0.00 0.00 46.19 45.27 1xsa s LEU 34 CO 0.22 0.23 0.42 -1.58 0.23 0.00 0.00 176.35 175.86 1xsa s GLN 35 N -0.37 2.91 0.09 1.70 0.74 0.16 -1.48 119.66 123.41 1xsa s GLN 35 Ca 0.05 -1.53 -0.31 0.00 0.05 0.00 0.00 55.36 53.63 1xsa s GLN 35 Cb -0.08 -4.14 -0.08 0.00 1.10 0.00 0.00 33.01 29.81 1xsa s GLN 35 CO -0.00 -1.15 1.41 0.00 -0.55 0.00 0.00 175.29 175.00 1xsa s ALA 36 N 1.58 3.60 -2.16 1.58 0.00 -1.09 -3.53 121.76 121.73 1xsa s ALA 36 Ca 0.04 1.09 0.23 0.00 0.00 0.00 0.00 51.96 53.31 1xsa s ALA 36 Cb -0.26 -3.56 0.03 0.00 0.00 0.00 0.00 23.12 19.32 1xsa s ALA 36 CO 0.04 -0.70 1.12 0.45 0.00 0.00 0.00 175.76 176.67 1xsa n SER 37 N 4.32 2.15 -0.17 0.00 2.88 -1.26 -3.45 113.62 118.09 1xsa n SER 37 Ca 0.12 -1.58 0.11 0.00 -1.33 0.00 0.00 58.87 56.20 1xsa n SER 37 Cb 0.42 0.41 0.59 0.00 -0.75 0.00 0.00 64.21 64.89 1xsa n SER 37 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 1xsa n ASP 38 N 0.16 0.52 0.06 -3.46 5.68 -1.26 -4.32 116.55 113.92 1xsa n ASP 38 Ca 0.10 -1.41 0.00 0.00 -0.50 0.00 0.00 54.79 52.98 1xsa n ASP 38 Cb 0.49 -0.02 0.00 0.00 -1.14 0.00 0.00 41.12 40.44 1xsa n ASP 38 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1xsa n GLY 39 N 0.95 -0.14 0.00 6.12 0.00 -1.26 -5.14 105.19 105.71 1xsa n GLY 39 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 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 -3.01 0.00 -2.71 -0.61 -6.64 -1.22 -5.05 119.36 100.11 1xsa n ILE 40 Ca 0.00 0.00 -0.10 0.00 -1.77 0.00 0.00 62.75 60.88 1xsa n ILE 40 Cb 0.00 0.00 0.04 0.00 -1.44 0.00 0.00 39.64 38.24 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 0.55 -3.53 4.28 8.25 -1.25 -4.13 115.22 119.40 1xsa n HIS 41 Ca 0.00 -2.76 -0.38 0.00 -0.26 0.00 0.00 57.72 54.32 1xsa n HIS 41 Cb 0.00 -0.11 -0.06 0.00 1.12 0.00 0.00 29.99 30.95 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 -2.59 3.72 -0.12 4.41 -3.43 -1.26 -4.91 115.29 111.10 1xsa s HIS 42 Ca 0.27 0.96 -0.10 0.00 -0.80 0.00 0.00 55.06 55.39 1xsa s HIS 42 Cb 0.44 -2.26 -0.05 0.00 -1.43 0.00 0.00 32.58 29.28 1xsa s HIS 42 CO 0.01 0.64 0.21 -1.58 -2.00 0.00 0.00 174.74 172.03 1xsa s TRP 43 N -1.09 3.56 -0.19 0.38 0.52 -1.26 -2.67 118.94 118.19 1xsa s TRP 43 Ca 0.24 0.57 -0.29 0.00 0.02 0.00 0.00 56.10 56.64 1xsa s TRP 43 Cb -0.16 -2.12 0.12 0.00 -1.15 0.00 0.00 33.47 30.17 1xsa s TRP 43 CO 0.13 0.54 1.00 -0.08 0.02 0.00 0.00 176.95 178.56 1xsa s THR 44 N -0.47 0.00 0.98 2.01 -1.32 -0.55 -4.42 115.64 111.87 1xsa s THR 44 Ca 0.15 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.52 1xsa s THR 44 Cb -0.13 -1.00 0.15 0.00 -1.51 0.00 0.00 72.50 70.02 1xsa s THR 44 CO 0.04 0.00 0.94 -2.65 -2.21 0.00 0.00 174.62 170.74 1xsa n PRO 45 N 1.15 -0.86 -1.80 7.08 -0.02 -1.26 -1.65 135.00 137.63 1xsa n PRO 45 Ca -0.11 -0.20 -0.24 0.00 -2.02 0.00 0.00 63.50 60.93 1xsa n PRO 45 Cb 0.57 -2.22 -0.05 0.00 -0.02 0.00 0.00 33.50 31.78 1xsa n PRO 45 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1xsa s PRO 46 N -4.36 2.13 -0.00 0.52 0.04 -1.26 -4.82 135.00 127.25 1xsa s PRO 46 Ca 0.65 0.31 0.04 0.00 0.04 0.00 0.00 61.00 62.04 1xsa s PRO 46 Cb -0.23 -4.82 -0.01 0.00 0.04 0.00 0.00 34.50 29.48 1xsa s PRO 46 CO 0.61 -3.72 -0.12 -1.59 0.04 0.00 0.00 177.00 172.23 1xsa s LYS 47 N 7.90 0.92 0.16 4.56 0.00 -1.26 -3.09 119.74 128.92 1xsa s LYS 47 Ca 0.82 -0.45 0.02 0.00 0.00 0.00 0.00 55.97 56.35 1xsa s LYS 47 Cb -0.11 -0.89 -0.05 0.00 0.00 0.00 0.00 37.83 36.79 1xsa s LYS 47 CO 0.08 0.24 -0.02 0.20 0.00 0.00 0.00 175.35 175.85 1xsa s GLY 48 N -0.39 1.14 0.95 0.59 0.00 -0.97 -4.90 107.32 103.73 1xsa s GLY 48 Ca 0.04 -1.55 -0.11 0.00 0.00 0.00 0.00 44.72 43.10 1xsa s GLY 48 CO -0.00 -1.53 1.09 -1.58 0.00 0.00 0.00 173.10 171.08 1xsa s HIS 49 N -3.62 1.96 -0.10 1.90 2.46 -1.26 -1.87 115.29 114.76 1xsa s HIS 49 Ca 0.21 1.40 -0.17 0.00 0.47 0.00 0.00 55.06 56.98 1xsa s HIS 49 Cb 0.06 -3.18 -0.05 0.00 -0.13 0.00 0.00 32.58 29.28 1xsa s HIS 49 CO 0.02 -2.77 0.44 0.54 -2.47 0.00 0.00 174.74 170.50 1xsa s VAL 50 N -2.76 5.17 0.57 0.89 0.11 -0.75 -4.79 120.40 118.84 1xsa s VAL 50 Ca 0.65 0.88 -0.01 0.00 -2.93 0.00 0.00 61.98 60.57 1xsa s VAL 50 Cb -0.21 -3.77 0.03 0.00 -1.53 0.00 0.00 36.38 30.90 1xsa s VAL 50 CO 0.59 0.38 0.81 -1.61 -3.33 0.00 0.00 175.10 171.94 1xsa s GLU 51 N 0.28 2.59 0.00 1.54 2.02 -1.26 -4.86 118.70 119.01 1xsa s GLU 51 Ca 0.24 -0.57 0.00 0.00 0.02 0.00 0.00 54.97 54.66 1xsa s GLU 51 Cb -0.15 -2.42 0.00 0.00 0.10 0.00 0.00 34.13 31.66 1xsa s GLU 51 CO 0.10 -0.74 0.54 -0.35 0.02 0.00 0.00 175.26 174.83 1xsa n PRO 52 N -2.43 0.60 0.00 0.39 -0.04 -1.26 -3.01 135.00 129.26 1xsa n PRO 52 Ca 0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.53 1xsa n PRO 52 Cb 0.59 -1.06 0.00 0.00 -0.04 0.00 0.00 33.50 32.99 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 0.12 0.00 3.94 0.55 0.00 -1.26 -5.08 105.19 103.46 1xsa n GLY 53 Ca 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.78 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 -1.05 3.44 0.69 1.61 -1.05 -1.16 -5.10 118.70 116.07 1xsa s GLU 54 Ca 0.00 -0.32 -0.01 0.00 -0.15 0.00 0.00 54.97 54.49 1xsa s GLU 54 Cb 0.00 -2.63 0.10 0.00 -0.44 0.00 0.00 34.13 31.16 1xsa s GLU 54 CO 0.00 0.07 0.95 0.34 0.95 0.00 0.00 175.26 177.57 1xsa s ASP 55 N -4.07 4.58 0.05 0.83 2.15 -1.26 -4.56 116.67 114.39 1xsa s ASP 55 Ca 0.42 -0.17 -0.31 0.00 0.43 0.00 0.00 52.55 52.92 1xsa s ASP 55 Cb -0.10 -0.35 -0.18 0.00 -0.30 0.00 0.00 42.92 41.99 1xsa s ASP 55 CO 0.37 -1.69 1.51 0.44 -0.17 0.00 0.00 175.17 175.62 1xsa h ASP 56 N -0.43 -0.73 -0.24 -0.34 3.32 -1.98 0.50 116.42 116.52 1xsa h ASP 56 Ca -0.39 -0.00 -0.15 0.00 0.02 0.00 0.00 57.03 56.51 1xsa h ASP 56 Cb 1.28 0.19 0.00 0.00 0.22 0.00 0.00 39.33 41.02 1xsa h ASP 56 CO 0.45 -0.47 -0.45 0.25 -1.72 0.00 0.00 179.24 177.30 1xsa h LEU 57 N -0.95 0.81 -1.67 1.55 5.85 -1.97 -2.20 115.31 116.72 1xsa h LEU 57 Ca -0.09 -0.54 0.14 0.00 0.84 0.00 0.00 57.88 58.23 1xsa h LEU 57 Cb 0.69 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 41.44 1xsa h LEU 57 CO 0.14 1.20 0.45 -0.33 -0.34 0.00 0.00 178.44 179.57 1xsa h GLU 58 N 0.45 0.33 -0.33 1.25 4.39 -1.93 0.74 114.58 119.48 1xsa h GLU 58 Ca 0.01 -0.02 -0.07 0.00 0.34 0.00 0.00 59.36 59.63 1xsa h GLU 58 Cb 1.05 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.62 1xsa h GLU 58 CO 0.10 0.22 -0.05 1.15 -1.16 0.00 0.00 179.01 179.27 1xsa h THR 59 N 0.34 1.27 -0.46 1.13 2.02 0.47 0.80 112.91 118.48 1xsa h THR 59 Ca 0.32 -1.08 -0.03 0.00 0.77 0.00 0.00 66.41 66.39 1xsa h THR 59 Cb 0.80 1.30 -0.02 0.00 -1.74 0.00 0.00 68.15 68.49 1xsa h THR 59 CO -0.09 0.35 0.16 0.00 0.37 0.00 0.00 175.52 176.31 1xsa h ALA 60 N 0.82 0.60 -0.59 6.16 0.00 0.30 0.28 119.26 126.84 1xsa h ALA 60 Ca 0.09 -0.17 -0.04 0.00 0.00 0.00 0.00 54.91 54.79 1xsa h ALA 60 Cb 0.53 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 1xsa h ALA 60 CO 0.03 0.23 0.21 -0.07 0.00 0.00 0.00 179.25 179.65 1xsa h LEU 61 N 0.60 0.79 -0.13 0.00 3.38 0.51 1.12 115.31 121.58 1xsa h LEU 61 Ca 0.15 -0.11 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 1xsa h LEU 61 Cb 0.24 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 1xsa h LEU 61 CO -0.01 0.73 0.05 -0.09 0.09 0.00 0.00 178.44 179.21 1xsa h ARG 62 N 0.85 0.20 -0.24 1.13 2.43 0.16 -1.20 114.38 117.71 1xsa h ARG 62 Ca 0.20 -0.04 -0.17 0.00 -0.81 0.00 0.00 59.98 59.15 1xsa h ARG 62 Cb 0.20 -0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 29.72 1xsa h ARG 62 CO -0.01 0.32 -0.55 0.00 -1.51 0.00 0.00 179.97 178.21 1xsa h ALA 63 N 0.87 0.58 -0.74 2.80 0.00 0.05 0.77 119.26 123.59 1xsa h ALA 63 Ca 0.04 -0.51 0.12 0.00 0.00 0.00 0.00 54.91 54.56 1xsa h ALA 63 Cb 0.20 -0.08 -0.08 0.00 0.00 0.00 0.00 17.79 17.82 1xsa h ALA 63 CO -0.00 0.69 0.33 1.15 0.00 0.00 0.00 179.25 181.42 1xsa h THR 64 N 0.55 0.75 -0.01 0.00 2.02 0.15 1.46 112.91 117.83 1xsa h THR 64 Ca 0.01 -0.18 -0.15 0.00 0.77 0.00 0.00 66.41 66.86 1xsa h THR 64 Cb 1.13 0.18 0.01 0.00 -1.74 0.00 0.00 68.15 67.73 1xsa h THR 64 CO 0.11 0.10 -0.59 -0.61 0.37 0.00 0.00 175.52 174.89 1xsa h GLN 65 N 0.53 0.43 -0.00 6.66 4.15 -0.24 -2.44 115.11 124.19 1xsa h GLN 65 Ca 0.39 -0.44 -0.01 0.00 0.77 0.00 0.00 58.65 59.35 1xsa h GLN 65 Cb 0.51 0.12 0.00 0.00 0.21 0.00 0.00 27.48 28.32 1xsa h GLN 65 CO -0.34 1.10 -0.05 1.49 -1.93 0.00 0.00 178.83 179.11 1xsa h GLU 66 N -0.07 0.04 -0.35 1.69 4.81 0.00 0.60 114.58 121.30 1xsa h GLU 66 Ca -0.07 -0.04 -0.15 0.00 -0.13 0.00 0.00 59.36 58.98 1xsa h GLU 66 Cb 1.30 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.68 1xsa h GLU 66 CO 0.12 0.77 -0.37 0.93 -0.73 0.00 0.00 179.01 179.73 1xsa h GLU 67 N -0.68 0.81 0.00 1.92 3.07 0.18 -2.76 114.58 117.13 1xsa h GLU 67 Ca -0.00 -0.41 0.00 0.00 -0.50 0.00 0.00 59.36 58.44 1xsa h GLU 67 Cb 0.78 0.01 0.00 0.00 -0.84 0.00 0.00 28.75 28.70 1xsa h GLU 67 CO 0.01 1.04 -0.74 0.00 -1.40 0.00 0.00 179.01 177.93 1xsa n ALA 68 N -2.53 2.70 -0.71 3.43 0.00 -1.05 -4.47 120.51 117.89 1xsa n ALA 68 Ca -0.02 -0.20 0.00 0.00 0.00 0.00 0.00 53.44 53.22 1xsa n ALA 68 Cb 0.52 -0.27 0.00 0.00 0.00 0.00 0.00 19.45 19.71 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 1.52 0.61 3.53 0.00 0.00 0.33 0.17 105.19 111.35 1xsa n GLY 69 Ca 0.00 -0.32 -0.36 0.00 0.00 0.00 0.00 46.02 45.34 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 4.68 0.45 -0.61 1.01 -0.95 -4.16 121.20 119.63 1xsa s ILE 70 Ca 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 60.65 60.57 1xsa s ILE 70 Cb 0.00 -3.17 -0.02 0.00 0.01 0.00 0.00 42.46 39.27 1xsa s ILE 70 CO 0.00 0.35 0.71 -1.83 0.00 0.00 0.00 174.94 174.18 1xsa s GLU 71 N 1.28 3.38 0.53 2.79 -1.05 -1.26 -1.62 118.70 122.74 1xsa s GLU 71 Ca 0.05 -0.09 0.27 0.00 -0.15 0.00 0.00 54.97 55.05 1xsa s GLU 71 Cb -0.15 -2.48 1.49 0.00 -0.44 0.00 0.00 34.13 32.56 1xsa s GLU 71 CO 0.04 -0.17 2.10 0.00 0.95 0.00 0.00 175.26 178.18 1xsa h ALA 72 N 0.36 1.33 -0.85 -0.84 0.00 -1.87 -2.31 119.26 115.08 1xsa h ALA 72 Ca -0.47 -0.09 0.18 0.00 0.00 0.00 0.00 54.91 54.52 1xsa h ALA 72 Cb 1.22 -0.02 -0.06 0.00 0.00 0.00 0.00 17.79 18.93 1xsa h ALA 72 CO 0.61 0.13 0.56 0.78 0.00 0.00 0.00 179.25 181.33 1xsa h GLY 73 N 0.72 0.88 -1.97 0.00 0.00 -2.01 0.23 103.07 100.92 1xsa h GLY 73 Ca -0.00 -0.20 0.00 0.00 0.00 0.00 0.00 47.33 47.13 1xsa h GLY 73 CO 0.01 0.03 0.00 0.61 0.00 0.00 0.00 176.54 177.19 1xsa n GLN 74 N -4.51 2.34 -4.50 4.80 10.64 -0.88 -4.92 117.38 120.35 1xsa n GLN 74 Ca 0.17 -1.97 -0.30 0.00 -1.83 0.00 0.00 57.00 53.07 1xsa n GLN 74 Cb 0.61 -1.47 -0.12 0.00 -0.86 0.00 0.00 30.24 28.41 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 -1.92 2.76 -0.16 2.61 1.43 0.82 -2.15 118.68 122.06 1xsa s LEU 75 Ca 0.29 -0.41 0.01 0.00 -1.03 0.00 0.00 54.13 52.99 1xsa s LEU 75 Cb 0.20 -1.61 0.01 0.00 0.03 0.00 0.00 46.19 44.82 1xsa s LEU 75 CO 0.30 0.23 -0.19 0.28 0.23 0.00 0.00 176.35 177.20 1xsa s THR 76 N -1.02 2.27 -0.48 5.49 -1.32 -0.90 -4.80 115.64 114.88 1xsa s THR 76 Ca 0.17 -0.89 -0.28 0.00 -1.21 0.00 0.00 61.69 59.47 1xsa s THR 76 Cb -0.11 -1.94 0.03 0.00 -1.51 0.00 0.00 72.50 68.97 1xsa s THR 76 CO 0.08 0.53 1.10 -0.63 -2.21 0.00 0.00 174.62 173.49 1xsa s ILE 77 N 0.97 4.24 0.41 5.08 -1.09 -1.26 -2.25 121.20 127.30 1xsa s ILE 77 Ca -0.03 1.11 0.13 0.00 -2.23 0.00 0.00 60.65 59.63 1xsa s ILE 77 Cb -0.15 -4.58 0.14 0.00 -1.58 0.00 0.00 42.46 36.29 1xsa s ILE 77 CO -0.04 -1.00 1.91 0.40 -1.23 0.00 0.00 174.94 174.97 1xsa h ILE 78 N 6.20 1.20 0.00 2.92 5.03 -1.55 -3.46 117.51 127.85 1xsa h ILE 78 Ca -0.23 -0.95 0.00 0.00 -0.12 0.00 0.00 64.86 63.56 1xsa h ILE 78 Cb 1.06 1.51 0.00 0.00 -3.03 0.00 0.00 36.82 36.36 1xsa h ILE 78 CO 1.11 0.27 0.00 -0.62 -0.68 0.00 0.00 178.15 178.23 1xsa n GLU 79 N -4.21 0.00 0.00 2.37 1.02 -1.23 -4.73 120.64 113.86 1xsa n GLU 79 Ca -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 1xsa n GLU 79 Cb 0.33 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.75 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 -0.06 3.33 0.62 0.00 -1.26 -4.53 105.19 103.29 1xsa n GLY 80 Ca 0.00 -0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 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 3.04 -0.16 1.61 5.36 -1.26 -5.07 117.98 121.50 1xsa s PHE 81 Ca 0.00 -0.94 -0.07 0.00 -0.96 0.00 0.00 56.93 54.96 1xsa s PHE 81 Cb 0.00 -2.16 0.07 0.00 -0.34 0.00 0.00 43.02 40.59 1xsa s PHE 81 CO 0.00 -0.55 0.36 0.21 -1.46 0.00 0.00 175.22 173.78 1xsa s LYS 82 N 1.49 0.30 0.16 10.12 2.36 -1.26 -4.21 119.74 128.69 1xsa s LYS 82 Ca 0.04 0.82 -0.10 0.00 -2.55 0.00 0.00 55.97 54.18 1xsa s LYS 82 Cb -0.15 0.07 -0.00 0.00 -1.05 0.00 0.00 37.83 36.69 1xsa s LYS 82 CO -0.01 -0.21 0.31 1.03 1.55 0.00 0.00 175.35 178.02 1xsa s ARG 83 N 1.95 1.15 -0.59 4.03 1.81 -1.26 -5.06 118.95 120.98 1xsa s ARG 83 Ca -0.05 -1.09 -0.28 0.00 -1.72 0.00 0.00 55.73 52.58 1xsa s ARG 83 Cb -0.10 0.40 0.03 0.00 -0.45 0.00 0.00 34.95 34.82 1xsa s ARG 83 CO -0.11 -0.43 1.23 -1.21 -0.68 0.00 0.00 175.30 174.10 1xsa s GLU 84 N -3.94 3.46 0.05 3.54 8.01 -1.26 -3.28 118.70 125.27 1xsa s GLU 84 Ca 0.14 0.22 -0.31 0.00 0.01 0.00 0.00 54.97 55.04 1xsa s GLU 84 Cb 0.03 -4.04 -0.05 0.00 -4.31 0.00 0.00 34.13 25.75 1xsa s GLU 84 CO -0.02 -1.76 1.22 -1.17 0.01 0.00 0.00 175.26 173.55 1xsa s LEU 85 N 5.16 4.36 -0.06 1.80 2.96 3.67 -4.70 118.68 131.87 1xsa s LEU 85 Ca 0.43 2.02 0.02 0.00 -0.22 0.00 0.00 54.13 56.38 1xsa s LEU 85 Cb -0.08 -3.58 0.01 0.00 0.50 0.00 0.00 46.19 43.05 1xsa s LEU 85 CO 0.24 -0.51 -0.11 0.20 -1.32 0.00 0.00 176.35 174.85 1xsa s ASN 86 N 1.16 1.71 0.17 3.68 0.02 -1.26 0.28 114.94 120.70 1xsa s ASN 86 Ca 0.59 -0.28 -0.17 0.00 -1.02 0.00 0.00 52.86 51.98 1xsa s ASN 86 Cb -0.29 -0.79 0.03 0.00 0.02 0.00 0.00 41.25 40.21 1xsa s ASN 86 CO 0.28 0.02 0.48 -0.72 0.02 0.00 0.00 177.10 177.18 1xsa s TYR 87 N 0.72 -0.11 -0.52 2.20 1.13 -1.22 -4.91 117.35 114.64 1xsa s TYR 87 Ca -0.14 -0.22 0.13 0.00 -1.41 0.00 0.00 57.07 55.43 1xsa s TYR 87 Cb -0.16 0.33 -0.15 0.00 -1.10 0.00 0.00 41.96 40.89 1xsa s TYR 87 CO 0.03 -0.85 0.51 1.33 -2.51 0.00 0.00 175.55 174.06 1xsa n VAL 88 N -0.30 0.00 0.00 -3.49 0.24 -1.26 -2.93 118.33 110.59 1xsa n VAL 88 Ca -0.11 -0.21 0.00 0.00 -2.04 0.00 0.00 64.34 61.97 1xsa n VAL 88 Cb 0.63 0.90 0.00 0.00 -1.47 0.00 0.00 33.84 33.90 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 -1.38 0.00 -0.18 2.33 0.00 -1.26 0.35 120.51 120.37 1xsa n ALA 89 Ca 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.41 1xsa n ALA 89 Cb 0.22 0.00 0.13 0.00 0.00 0.00 0.00 19.45 19.80 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 0.95 0.00 0.00 3.08 -2.06 -3.48 114.38 112.87 1xsa h ARG 90 Ca 0.00 -0.21 0.00 0.00 0.07 0.00 0.00 59.98 59.84 1xsa h ARG 90 Cb 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 29.97 29.92 1xsa h ARG 90 CO 0.00 0.85 0.00 0.09 -1.07 0.00 0.00 179.97 179.84 1xsa n ASN 91 N -4.25 0.00 -2.76 7.04 3.02 1.10 -5.12 115.26 114.29 1xsa n ASN 91 Ca 0.04 0.00 -0.04 0.00 -0.03 0.00 0.00 54.58 54.56 1xsa n ASN 91 Cb 0.25 0.00 -0.03 0.00 -0.61 0.00 0.00 39.78 39.39 1xsa n ASN 91 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1xsa n LYS 92 N -0.66 -3.53 -1.74 3.52 5.02 -1.26 -4.70 118.16 114.82 1xsa n LYS 92 Ca 0.00 2.75 -0.42 0.00 -2.02 0.00 0.00 58.31 58.62 1xsa n LYS 92 Cb 0.00 -3.84 -0.03 0.00 -0.02 0.00 0.00 35.03 31.14 1xsa n LYS 92 CO 0.00 0.00 0.00 -2.14 -0.52 0.00 0.00 177.40 174.74 1xsa s PRO 93 N -0.57 4.15 0.08 1.97 0.02 -1.26 -4.62 135.00 134.76 1xsa s PRO 93 Ca -0.19 2.56 0.06 0.00 0.02 0.00 0.00 61.00 63.46 1xsa s PRO 93 Cb 0.01 -3.72 -0.03 0.00 0.02 0.00 0.00 34.50 30.78 1xsa s PRO 93 CO 0.56 -0.86 -0.17 0.15 -0.33 0.00 0.00 177.00 176.35 1xsa s LYS 94 N 3.12 1.00 0.21 5.54 1.02 -1.15 -4.99 119.74 124.49 1xsa s LYS 94 Ca 0.82 -1.01 -0.30 0.00 0.02 0.00 0.00 55.97 55.50 1xsa s LYS 94 Cb -0.44 -1.12 -0.08 0.00 -0.52 0.00 0.00 37.83 35.67 1xsa s LYS 94 CO 0.37 0.26 0.98 0.99 -0.92 0.00 0.00 175.35 177.02 1xsa s THR 95 N -1.13 4.08 -0.03 2.17 2.01 0.12 -3.38 115.64 119.47 1xsa s THR 95 Ca 0.03 1.98 0.01 0.00 0.31 0.00 0.00 61.69 64.02 1xsa s THR 95 Cb -0.10 -4.26 0.02 0.00 0.01 0.00 0.00 72.50 68.17 1xsa s THR 95 CO 0.03 0.43 -0.03 -0.69 -0.69 0.00 0.00 174.62 173.66 1xsa s VAL 96 N -0.86 0.40 -0.12 3.82 1.01 0.79 0.37 120.40 125.82 1xsa s VAL 96 Ca 0.43 -0.07 -0.02 0.00 0.00 0.00 0.00 61.98 62.32 1xsa s VAL 96 Cb -0.26 -0.44 -0.03 0.00 0.00 0.00 0.00 36.38 35.65 1xsa s VAL 96 CO 0.33 0.18 -0.02 -0.63 0.00 0.00 0.00 175.10 174.96 1xsa s ILE 97 N 0.78 4.05 -0.15 2.22 1.01 0.25 0.74 121.20 130.10 1xsa s ILE 97 Ca -0.09 -0.32 0.00 0.00 0.00 0.00 0.00 60.65 60.24 1xsa s ILE 97 Cb -0.13 -2.73 -0.00 0.00 0.01 0.00 0.00 42.46 39.61 1xsa s ILE 97 CO -0.00 0.55 -0.15 -0.31 0.00 0.00 0.00 174.94 175.02 1xsa s TYR 98 N -0.27 2.78 0.24 3.97 1.51 -1.21 0.26 117.35 124.64 1xsa s TYR 98 Ca 0.05 -0.99 0.08 0.00 -1.01 0.00 0.00 57.07 55.21 1xsa s TYR 98 Cb -0.12 -1.88 -0.04 0.00 -0.11 0.00 0.00 41.96 39.81 1xsa s TYR 98 CO 0.02 -0.44 0.04 -1.58 -1.11 0.00 0.00 175.55 172.49 1xsa s TRP 99 N 0.74 2.83 -0.07 2.71 0.51 -0.62 -4.18 118.94 120.87 1xsa s TRP 99 Ca -0.06 -0.18 -0.22 0.00 -2.12 0.00 0.00 56.10 53.52 1xsa s TRP 99 Cb -0.15 -1.28 -0.04 0.00 -0.81 0.00 0.00 33.47 31.18 1xsa s TRP 99 CO 0.01 0.58 0.66 -0.51 -0.51 0.00 0.00 176.95 177.18 1xsa s LEU 100 N -3.55 4.32 0.02 2.99 1.43 -1.26 0.30 118.68 122.93 1xsa s LEU 100 Ca 0.31 1.14 0.00 0.00 -1.03 0.00 0.00 54.13 54.55 1xsa s LEU 100 Cb -0.07 -3.02 -0.02 0.00 0.03 0.00 0.00 46.19 43.11 1xsa s LEU 100 CO 0.21 -0.08 -0.03 0.00 0.23 0.00 0.00 176.35 176.68 1xsa s ALA 101 N 0.67 0.18 -0.02 4.21 0.00 0.23 -1.28 121.76 125.76 1xsa s ALA 101 Ca 0.35 -0.55 0.04 0.00 0.00 0.00 0.00 51.96 51.81 1xsa s ALA 101 Cb -0.17 0.11 -0.01 0.00 0.00 0.00 0.00 23.12 23.05 1xsa s ALA 101 CO 0.17 -0.12 -0.14 -2.00 0.00 0.00 0.00 175.76 173.67 1xsa s GLU 102 N -1.29 1.22 -0.31 0.00 2.12 -0.95 -1.55 118.70 117.94 1xsa s GLU 102 Ca -0.13 -0.50 -0.18 0.00 0.36 0.00 0.00 54.97 54.52 1xsa s GLU 102 Cb -0.09 -1.15 -0.02 0.00 0.26 0.00 0.00 34.13 33.13 1xsa s GLU 102 CO -0.01 0.28 0.51 0.14 -0.54 0.00 0.00 175.26 175.65 1xsa s VAL 103 N -0.24 5.04 -1.09 3.70 -7.23 -0.96 -2.12 120.40 117.50 1xsa s VAL 103 Ca 0.04 0.60 0.14 0.00 -1.81 0.00 0.00 61.98 60.95 1xsa s VAL 103 Cb -0.07 -3.90 0.15 0.00 0.56 0.00 0.00 36.38 33.13 1xsa s VAL 103 CO -0.00 -0.07 1.45 2.29 -0.31 0.00 0.00 175.10 178.45 1xsa n LYS 104 N 5.66 0.05 -3.57 4.82 2.85 -0.92 -4.24 118.16 122.80 1xsa n LYS 104 Ca -0.04 0.23 -0.41 0.00 -1.05 0.00 0.00 58.31 57.04 1xsa n LYS 104 Cb 0.49 -1.50 -0.09 0.00 -0.65 0.00 0.00 35.03 33.28 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 -2.91 5.68 0.49 -5.58 -0.00 -1.26 -4.92 116.67 108.18 1xsa s ASP 105 Ca 0.08 -1.71 0.21 0.00 -0.00 0.00 0.00 52.55 51.13 1xsa s ASP 105 Cb 0.09 -2.00 1.26 0.00 -0.00 0.00 0.00 42.92 42.27 1xsa s ASP 105 CO 0.25 -0.62 1.98 0.22 -0.00 0.00 0.00 175.17 177.00 1xsa h TYR 106 N 8.44 0.18 -0.69 4.23 5.03 -1.99 0.39 116.97 132.56 1xsa h TYR 106 Ca -0.22 0.01 -0.28 0.00 2.58 0.00 0.00 58.73 60.82 1xsa h TYR 106 Cb 1.08 -0.06 -0.16 0.00 1.55 0.00 0.00 36.73 39.14 1xsa h TYR 106 CO 0.63 0.07 0.28 -0.25 -1.32 0.00 0.00 178.16 177.57 1xsa n ASP 107 N -4.42 3.92 -4.20 -2.11 10.43 -1.26 -5.03 116.55 113.88 1xsa n ASP 107 Ca 0.11 -3.44 -0.38 0.00 2.57 0.00 0.00 54.79 53.65 1xsa n ASP 107 Cb 0.54 -0.73 0.02 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 -0.70 0.21 -3.05 2.53 3.14 0.14 -4.82 118.33 115.79 1xsa n VAL 108 Ca 0.43 -0.49 -0.43 0.00 -2.96 0.00 0.00 64.34 60.89 1xsa n VAL 108 Cb 1.35 -0.08 -0.06 0.00 -1.06 0.00 0.00 33.84 33.99 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 -1.47 3.25 -1.09 1.45 2.56 -1.26 -4.97 118.70 117.16 1xsa s GLU 109 Ca 0.53 -0.51 -0.21 0.00 0.00 0.00 0.00 54.97 54.79 1xsa s GLU 109 Cb -0.39 -4.03 0.07 0.00 2.00 0.00 0.00 34.13 31.77 1xsa s GLU 109 CO 0.70 -1.21 1.50 0.42 -0.56 0.00 0.00 175.26 176.10 1xsa s ILE 110 N 3.07 4.08 0.08 -3.70 -1.09 -1.26 -4.46 121.20 117.91 1xsa s ILE 110 Ca 0.22 -1.18 -0.24 0.00 -2.23 0.00 0.00 60.65 57.22 1xsa s ILE 110 Cb -0.15 -5.07 -0.06 0.00 -1.58 0.00 0.00 42.46 35.60 1xsa s ILE 110 CO 0.17 -1.92 0.72 -0.60 -1.23 0.00 0.00 174.94 172.08 1xsa s ARG 111 N 4.48 4.45 -0.53 2.79 3.00 0.45 -4.81 118.95 128.78 1xsa s ARG 111 Ca 0.47 1.00 -0.02 0.00 -1.00 0.00 0.00 55.73 56.18 1xsa s ARG 111 Cb 0.01 -3.32 0.14 0.00 0.00 0.00 0.00 34.95 31.78 1xsa s ARG 111 CO -0.05 0.42 0.33 -0.51 0.00 0.00 0.00 175.30 175.49 1xsa s LEU 112 N -0.52 5.13 1.03 -0.88 1.43 -1.26 0.12 118.68 123.74 1xsa s LEU 112 Ca 0.35 -2.57 -0.12 0.00 -1.03 0.00 0.00 54.13 50.76 1xsa s LEU 112 Cb -0.21 -1.82 0.21 0.00 0.03 0.00 0.00 46.19 44.41 1xsa s LEU 112 CO 0.23 -0.41 1.08 -0.44 0.23 0.00 0.00 176.35 177.03 1xsa s SER 113 N 0.97 2.10 -0.96 2.29 0.01 -1.04 -4.60 113.70 112.46 1xsa s SER 113 Ca 0.14 1.67 -0.22 0.00 1.31 0.00 0.00 55.95 58.84 1xsa s SER 113 Cb -0.22 -2.32 -0.25 0.00 0.21 0.00 0.00 66.02 63.44 1xsa s SER 113 CO -0.04 -3.53 2.40 1.57 0.41 0.00 0.00 173.24 174.05 1xsa n HIS 114 N -4.48 0.34 0.00 2.43 -0.00 -1.26 -3.26 115.22 108.98 1xsa n HIS 114 Ca 0.06 0.23 0.00 0.00 0.46 0.00 0.00 57.72 58.47 1xsa n HIS 114 Cb 0.54 -1.61 0.00 0.00 -0.12 0.00 0.00 29.99 28.80 1xsa n HIS 114 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89 1xsa n GLU 115 N 7.09 0.00 -4.54 1.57 2.13 -1.26 -5.05 120.64 120.58 1xsa n GLU 115 Ca 0.64 0.00 -0.31 0.00 0.66 0.00 0.00 57.16 58.15 1xsa n GLU 115 Cb 0.07 0.00 -0.11 0.00 0.27 0.00 0.00 31.44 31.66 1xsa n GLU 115 CO 0.00 0.00 0.00 -1.01 -0.41 0.00 0.00 177.13 175.71 1xsa s HIS 116 N 0.00 2.72 -0.11 4.31 3.76 -1.20 -4.04 115.29 120.73 1xsa s HIS 116 Ca 0.00 -0.15 0.14 0.00 -0.15 0.00 0.00 55.06 54.90 1xsa s HIS 116 Cb 0.00 -1.53 0.27 0.00 1.11 0.00 0.00 32.58 32.43 1xsa s HIS 116 CO 0.00 0.32 1.14 0.94 -0.85 0.00 0.00 174.74 176.28 1xsa n GLN 117 N 1.50 0.93 -3.67 1.40 7.27 -1.23 -4.67 117.38 118.92 1xsa n GLN 117 Ca -0.16 -2.34 -0.09 0.00 0.07 0.00 0.00 57.00 54.49 1xsa n GLN 117 Cb 0.52 -1.15 -0.09 0.00 2.41 0.00 0.00 30.24 31.94 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1xsa s ALA 118 N -2.02 -1.50 -0.10 1.69 0.00 -1.24 -4.96 121.76 113.63 1xsa s ALA 118 Ca 0.27 1.98 -0.15 0.00 0.00 0.00 0.00 51.96 54.06 1xsa s ALA 118 Cb 0.25 -1.18 0.04 0.00 0.00 0.00 0.00 23.12 22.23 1xsa s ALA 118 CO -0.02 -0.32 0.39 1.52 0.00 0.00 0.00 175.76 177.33 1xsa s TYR 119 N 1.40 -0.37 0.02 0.00 1.13 -1.26 -0.67 117.35 117.61 1xsa s TYR 119 Ca -0.09 0.82 -0.07 0.00 -1.41 0.00 0.00 57.07 56.32 1xsa s TYR 119 Cb -0.06 0.15 -0.00 0.00 -1.10 0.00 0.00 41.96 40.95 1xsa s TYR 119 CO -0.15 -0.30 0.14 1.03 -2.51 0.00 0.00 175.55 173.77 1xsa s ARG 120 N -0.38 0.58 -0.46 -3.49 0.52 -1.11 -4.99 118.95 109.61 1xsa s ARG 120 Ca -0.05 -0.58 -0.11 0.00 -0.52 0.00 0.00 55.73 54.46 1xsa s ARG 120 Cb -0.03 0.24 0.10 0.00 0.52 0.00 0.00 34.95 35.77 1xsa s ARG 120 CO 0.02 -0.15 0.35 -1.58 0.02 0.00 0.00 175.30 173.96 1xsa s TRP 121 N -2.12 3.34 0.38 -0.53 0.52 -1.26 -2.98 118.94 116.28 1xsa s TRP 121 Ca -0.09 -1.51 0.04 0.00 0.02 0.00 0.00 56.10 54.57 1xsa s TRP 121 Cb -0.04 -3.31 -0.06 0.00 -1.15 0.00 0.00 33.47 28.92 1xsa s TRP 121 CO -0.02 -0.92 0.05 -0.51 0.02 0.00 0.00 176.95 175.57 1xsa s LEU 122 N 1.47 2.37 0.00 2.99 1.02 -0.55 -4.88 118.68 121.09 1xsa s LEU 122 Ca 0.04 -1.45 -0.13 0.00 0.02 0.00 0.00 54.13 52.61 1xsa s LEU 122 Cb -0.25 -0.53 0.20 0.00 0.02 0.00 0.00 46.19 45.63 1xsa s LEU 122 CO 0.02 -0.63 1.21 0.61 0.02 0.00 0.00 176.35 177.58 1xsa n GLY 123 N -0.86 -1.15 0.15 -3.19 0.00 -1.26 0.20 105.19 99.08 1xsa n GLY 123 Ca -0.05 -1.76 -0.07 0.00 0.00 0.00 0.00 46.02 44.14 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 0.15 0.46 0.99 5.85 -1.81 0.33 115.31 121.28 1xsa h LEU 124 Ca -0.39 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.34 1xsa h LEU 124 Cb 1.13 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 42.17 1xsa h LEU 124 CO 0.30 0.12 -0.30 -0.08 -0.34 0.00 0.00 178.44 178.14 1xsa h GLU 125 N 0.28 -0.70 -0.23 1.25 4.81 -1.93 0.51 114.58 118.56 1xsa h GLU 125 Ca 0.15 0.05 -0.03 0.00 -0.13 0.00 0.00 59.36 59.40 1xsa h GLU 125 Cb 0.12 0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.64 1xsa h GLU 125 CO -0.15 -0.47 0.01 1.49 -0.73 0.00 0.00 179.01 179.16 1xsa h GLU 126 N -0.73 0.34 -0.03 1.92 4.81 -1.88 -0.50 114.58 118.51 1xsa h GLU 126 Ca -0.05 -0.05 -0.11 0.00 -0.13 0.00 0.00 59.36 59.02 1xsa h GLU 126 Cb 0.61 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 29.91 1xsa h GLU 126 CO 0.04 0.36 -0.48 0.00 -0.73 0.00 0.00 179.01 178.20 1xsa h ALA 127 N 1.69 1.16 -0.25 2.92 0.00 0.34 -2.85 119.26 122.25 1xsa h ALA 127 Ca 0.08 -0.44 -0.09 0.00 0.00 0.00 0.00 54.91 54.45 1xsa h ALA 127 Cb 0.21 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.92 1xsa h ALA 127 CO 0.00 0.61 -0.21 0.00 0.00 0.00 0.00 179.25 179.66 1xsa h GLN 129 N 0.31 0.65 -0.23 0.00 -0.00 -1.34 -1.29 115.11 113.20 1xsa h GLN 129 Ca 0.05 -0.13 -0.02 0.00 -0.00 0.00 0.00 58.65 58.55 1xsa h GLN 129 Cb 0.75 -0.10 -0.01 0.00 -0.00 0.00 0.00 27.48 28.13 1xsa h GLN 129 CO 0.05 0.62 0.06 -0.07 -0.00 0.00 0.00 178.83 179.49 1xsa h LEU 130 N 0.54 0.35 0.89 0.06 3.38 -1.50 -3.22 115.31 115.82 1xsa h LEU 130 Ca 0.14 -0.23 -0.04 0.00 0.09 0.00 0.00 57.88 57.84 1xsa h LEU 130 Cb 0.23 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 40.89 1xsa h LEU 130 CO -0.01 0.49 -0.49 0.00 0.09 0.00 0.00 178.44 178.52 1xsa h ALA 131 N 0.88 -1.31 0.00 1.53 0.00 -1.11 -3.34 119.26 115.91 1xsa h ALA 131 Ca 0.07 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.71 1xsa h ALA 131 Cb 0.27 0.58 0.00 0.00 0.00 0.00 0.00 17.79 18.64 1xsa h ALA 131 CO 0.00 -1.25 0.00 0.00 0.00 0.00 0.00 179.25 178.00 1xsa n GLN 132 N -5.65 0.00 -3.83 0.00 10.64 -0.50 -4.77 117.38 113.28 1xsa n GLN 132 Ca -0.16 0.00 -0.37 0.00 -1.83 0.00 0.00 57.00 54.65 1xsa n GLN 132 Cb 0.52 -2.95 -0.07 0.00 -0.86 0.00 0.00 30.24 26.88 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 -2.58 3.55 0.20 2.61 0.08 -1.26 -4.99 117.98 115.60 1xsa s PHE 133 Ca 0.00 0.49 -0.10 0.00 0.12 0.00 0.00 56.93 57.44 1xsa s PHE 133 Cb 0.00 -2.01 0.21 0.00 -0.57 0.00 0.00 43.02 40.66 1xsa s PHE 133 CO 0.00 0.62 1.81 -0.22 -0.10 0.00 0.00 175.22 177.32 1xsa h LYS 134 N 5.42 0.64 -0.31 0.44 3.64 -1.98 0.31 116.57 124.74 1xsa h LYS 134 Ca -0.51 -0.04 -0.06 0.00 -1.27 0.00 0.00 60.65 58.77 1xsa h LYS 134 Cb 1.21 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 32.87 1xsa h LYS 134 CO 0.63 0.42 -0.03 0.93 -2.27 0.00 0.00 179.45 179.13 1xsa h GLU 135 N 0.66 0.57 -0.20 1.90 5.08 -1.94 0.22 114.58 120.88 1xsa h GLU 135 Ca 0.28 -0.20 -0.01 0.00 -1.00 0.00 0.00 59.36 58.44 1xsa h GLU 135 Cb 0.16 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.36 1xsa h GLU 135 CO -0.17 0.73 0.10 0.52 -1.00 0.00 0.00 179.01 179.19 1xsa h MET 136 N 0.35 0.28 -0.76 2.33 2.86 -1.83 3.04 114.93 121.20 1xsa h MET 136 Ca 0.08 -0.04 0.03 0.00 -2.06 0.00 0.00 59.70 57.71 1xsa h MET 136 Cb 0.49 -0.05 -0.05 0.00 0.06 0.00 0.00 31.60 32.05 1xsa h MET 136 CO 0.02 0.29 0.49 0.87 1.06 0.00 0.00 176.91 179.64 1xsa h LYS 137 N 0.19 0.93 -0.10 1.72 1.57 -0.31 0.48 116.57 121.05 1xsa h LYS 137 Ca 0.07 -0.06 -0.11 0.00 -1.87 0.00 0.00 60.65 58.68 1xsa h LYS 137 Cb 0.10 -0.21 0.00 0.00 0.08 0.00 0.00 32.23 32.21 1xsa h LYS 137 CO -0.01 0.61 -0.37 0.00 -0.57 0.00 0.00 179.45 179.12 1xsa h ALA 138 N 1.32 0.18 -0.83 3.86 0.00 -0.32 0.31 119.26 123.78 1xsa h ALA 138 Ca 0.30 -0.45 0.07 0.00 0.00 0.00 0.00 54.91 54.83 1xsa h ALA 138 Cb -0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 17.79 17.71 1xsa h ALA 138 CO -0.11 0.27 0.50 0.00 0.00 0.00 0.00 179.25 179.91 1xsa h ALA 139 N 0.48 1.15 -0.31 0.00 0.00 0.60 3.39 119.26 124.57 1xsa h ALA 139 Ca -0.02 0.01 -0.15 0.00 0.00 0.00 0.00 54.91 54.75 1xsa h ALA 139 Cb 1.00 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.59 1xsa h ALA 139 CO 0.08 0.20 -0.40 -0.07 0.00 0.00 0.00 179.25 179.06 1xsa h LEU 140 N 0.89 0.89 -0.11 0.00 3.38 0.02 0.44 115.31 120.82 1xsa h LEU 140 Ca 0.37 -0.50 -0.05 0.00 0.09 0.00 0.00 57.88 57.79 1xsa h LEU 140 Cb 0.23 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 40.72 1xsa h LEU 140 CO -0.19 1.21 -0.13 -0.61 0.09 0.00 0.00 178.44 178.81 1xsa h GLN 141 N 0.59 0.28 -0.38 1.13 4.15 0.11 -1.67 115.11 119.33 1xsa h GLN 141 Ca 0.04 -0.16 -0.07 0.00 0.77 0.00 0.00 58.65 59.23 1xsa h GLN 141 Cb 1.00 0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.68 1xsa h GLN 141 CO 0.10 0.71 -0.04 0.93 -1.93 0.00 0.00 178.83 178.59 1xsa h GLU 142 N -0.13 0.62 -0.55 1.69 4.39 0.62 -1.84 114.58 119.39 1xsa h GLU 142 Ca 0.01 -0.16 -0.01 0.00 0.34 0.00 0.00 59.36 59.54 1xsa h GLU 142 Cb 0.67 -0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 29.22 1xsa h GLU 142 CO 0.03 0.67 0.31 0.78 -1.16 0.00 0.00 179.01 179.65 1xsa h GLY 143 N 0.92 0.81 1.71 -3.84 0.00 0.02 -1.80 103.07 100.90 1xsa h GLY 143 Ca 0.11 -0.36 -0.06 0.00 0.00 0.00 0.00 47.33 47.02 1xsa h GLY 143 CO 0.02 0.35 -0.14 0.45 0.00 0.00 0.00 176.54 177.22 1xsa h HIS 144 N 0.74 0.38 0.05 5.60 3.86 -0.84 -2.79 115.15 122.15 1xsa h HIS 144 Ca 0.19 -0.05 0.01 0.00 -1.16 0.00 0.00 60.37 59.36 1xsa h HIS 144 Cb 0.03 -0.10 -0.01 0.00 1.06 0.00 0.00 27.41 28.38 1xsa h HIS 144 CO -0.02 0.49 -0.08 0.37 0.86 0.00 0.00 177.93 179.55 1xsa h GLN 145 N 0.33 -0.16 -0.53 2.45 4.15 -0.51 -1.62 115.11 119.23 1xsa h GLN 145 Ca 0.06 0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.48 1xsa h GLN 145 Cb 0.45 0.04 -0.02 0.00 0.21 0.00 0.00 27.48 28.15 1xsa h GLN 145 CO 0.03 -0.11 0.29 0.35 -1.93 0.00 0.00 178.83 177.46 1xsa h PHE 146 N -0.16 0.73 -0.51 3.99 3.04 -1.35 -2.19 116.94 120.49 1xsa h PHE 146 Ca 0.02 -0.02 0.06 0.00 3.98 0.00 0.00 57.97 62.01 1xsa h PHE 146 Cb 0.18 -0.23 -0.03 0.00 2.56 0.00 0.00 35.95 38.43 1xsa h PHE 146 CO -0.13 0.54 0.34 -0.07 -2.02 0.00 0.00 178.31 176.98 1xsa h LEU 147 N 0.71 0.40 -1.33 0.59 3.38 -1.22 -0.44 115.31 117.40 1xsa h LEU 147 Ca 0.19 0.00 0.26 0.00 0.09 0.00 0.00 57.88 58.42 1xsa h LEU 147 Cb 0.06 -0.09 -0.10 0.00 0.09 0.00 0.00 40.66 40.63 1xsa h LEU 147 CO -0.03 0.26 0.66 0.00 0.09 0.00 0.00 178.44 179.42 1xsa n SER 149 N -4.65 0.76 0.00 0.00 7.64 -0.18 -4.19 113.62 113.01 1xsa n SER 149 Ca 0.25 -1.89 0.00 0.00 1.01 0.00 0.00 58.87 58.24 1xsa n SER 149 Cb 0.85 -0.09 0.00 0.00 -1.01 0.00 0.00 64.21 63.97 1xsa n SER 149 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1xsa n ILE 150 N -0.13 0.00 1.61 0.44 3.06 0.92 -4.93 119.36 120.32 1xsa n ILE 150 Ca 0.07 0.00 0.00 0.00 -2.50 0.00 0.00 62.75 60.32 1xsa n ILE 150 Cb 0.14 0.00 0.00 0.00 0.54 0.00 0.00 39.64 40.32 1xsa n ILE 150 CO 0.00 0.00 0.00 -0.62 -2.50 0.00 0.00 176.55 173.43 1xsa n GLU 151 N 0.00 0.96 0.04 9.51 1.02 -1.26 -3.55 120.64 127.36 1xsa n GLU 151 Ca 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 57.16 57.09 1xsa n GLU 151 Cb 0.00 -1.16 0.16 0.00 -0.02 0.00 0.00 31.44 30.42 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 2.61 0.98 0.00 0.62 0.00 -1.81 -3.51 119.26 118.15 1xsa h ALA 152 Ca 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.49 1xsa h ALA 152 Cb 0.16 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.85 1xsa h ALA 152 CO 0.00 0.62 0.00 1.28 0.00 0.00 0.00 179.25 181.15