#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsa h PRO 2 N 0.00 0.50 -5.99 1.61 0.13 -1.98 -3.39 132.00 122.89 1xsa h PRO 2 Ca 0.00 -0.36 -0.56 0.00 -0.87 0.00 0.00 66.00 64.20 1xsa h PRO 2 Cb 0.00 0.06 -0.06 0.00 0.13 0.00 0.00 31.00 31.13 1xsa h PRO 2 CO 0.00 0.98 0.08 -0.51 -0.23 0.00 0.00 178.00 178.32 1xsa s LEU 3 N -8.17 4.30 0.00 1.56 1.43 -1.26 -4.84 118.68 111.70 1xsa s LEU 3 Ca -0.07 1.14 0.00 0.00 -1.03 0.00 0.00 54.13 54.17 1xsa s LEU 3 Cb 0.11 -3.04 0.00 0.00 0.03 0.00 0.00 46.19 43.28 1xsa s LEU 3 CO 0.84 -0.12 0.00 0.61 0.23 0.00 0.00 176.35 177.91 1xsa n GLY 4 N 3.16 0.63 3.19 -3.19 0.00 -1.26 -3.93 105.19 103.80 1xsa n GLY 4 Ca -0.02 0.84 -0.02 0.00 0.00 0.00 0.00 46.02 46.83 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 -0.81 0.35 1.61 0.01 -1.26 -4.95 113.70 104.65 1xsa s SER 5 Ca 0.00 0.86 0.00 0.00 1.31 0.00 0.00 55.95 58.12 1xsa s SER 5 Cb 0.00 1.84 0.00 0.00 0.21 0.00 0.00 66.02 68.07 1xsa s SER 5 CO 0.00 -0.26 0.00 0.23 0.41 0.00 0.00 173.24 173.62 1xsa n MET 6 N 5.41 -2.04 -3.23 12.44 2.81 -1.25 -4.57 117.12 126.69 1xsa n MET 6 Ca -0.05 1.60 -0.41 0.00 -1.81 0.00 0.00 57.70 57.04 1xsa n MET 6 Cb 0.50 -2.60 -0.08 0.00 -0.71 0.00 0.00 33.22 30.34 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 -3.92 3.51 0.00 3.04 0.00 -1.26 -4.55 121.76 118.59 1xsa s ALA 7 Ca 0.00 -0.85 0.00 0.00 0.00 0.00 0.00 51.96 51.11 1xsa s ALA 7 Cb 0.00 -2.98 0.00 0.00 0.00 0.00 0.00 23.12 20.14 1xsa s ALA 7 CO 0.00 -1.06 0.00 1.28 0.00 0.00 0.00 175.76 175.98 1xsa n LEU 8 N 5.70 0.64 -4.00 0.00 4.77 -1.26 -4.79 117.00 118.06 1xsa n LEU 8 Ca -0.04 0.17 -0.29 0.00 -0.03 0.00 0.00 56.01 55.82 1xsa n LEU 8 Cb 0.49 -0.30 -0.17 0.00 -2.33 0.00 0.00 43.42 41.11 1xsa n LEU 8 CO 0.44 -0.30 -0.48 0.00 -1.33 0.00 0.00 177.39 175.71 1xsa s ARG 9 N -0.61 2.09 0.42 3.23 1.70 -1.26 -2.59 118.95 121.93 1xsa s ARG 9 Ca 0.00 -0.49 0.08 0.00 -0.47 0.00 0.00 55.73 54.85 1xsa s ARG 9 Cb 0.00 -1.91 -0.01 0.00 -0.57 0.00 0.00 34.95 32.46 1xsa s ARG 9 CO 0.00 -0.19 0.42 0.00 -1.08 0.00 0.00 175.30 174.46 1xsa s ALA 10 N 1.37 4.17 0.02 7.88 0.00 0.90 -3.22 121.76 132.88 1xsa s ALA 10 Ca 0.01 -1.84 -0.00 0.00 0.00 0.00 0.00 51.96 50.13 1xsa s ALA 10 Cb -0.13 -1.14 -0.02 0.00 0.00 0.00 0.00 23.12 21.83 1xsa s ALA 10 CO -0.07 -0.25 -0.02 0.00 0.00 0.00 0.00 175.76 175.42 1xsa s GLY 12 N -1.17 1.65 -0.11 0.00 0.00 1.10 -1.98 107.32 106.80 1xsa s GLY 12 Ca -0.13 -1.71 0.03 0.00 0.00 0.00 0.00 44.72 42.91 1xsa s GLY 12 CO -0.01 -1.27 -0.20 1.08 0.00 0.00 0.00 173.10 172.71 1xsa s LEU 13 N -3.23 1.94 -0.99 0.66 1.43 -1.22 -1.87 118.68 115.40 1xsa s LEU 13 Ca 0.36 -0.50 -0.23 0.00 -1.03 0.00 0.00 54.13 52.72 1xsa s LEU 13 Cb 0.03 -1.26 -0.00 0.00 0.03 0.00 0.00 46.19 44.99 1xsa s LEU 13 CO 0.18 0.08 1.73 -0.63 0.23 0.00 0.00 176.35 177.95 1xsa s ILE 14 N 0.69 3.68 0.15 -0.59 -1.09 1.33 -4.57 121.20 120.80 1xsa s ILE 14 Ca -0.12 -0.64 -0.28 0.00 -2.23 0.00 0.00 60.65 57.38 1xsa s ILE 14 Cb -0.16 -4.53 -0.07 0.00 -1.58 0.00 0.00 42.46 36.11 1xsa s ILE 14 CO 0.02 -1.41 0.87 -0.63 -1.23 0.00 0.00 174.94 172.56 1xsa s ILE 15 N 7.74 4.39 0.08 2.92 1.01 -1.26 -1.20 121.20 134.87 1xsa s ILE 15 Ca 0.59 1.90 -0.19 0.00 0.00 0.00 0.00 60.65 62.94 1xsa s ILE 15 Cb -0.03 -4.24 0.04 0.00 0.01 0.00 0.00 42.46 38.25 1xsa s ILE 15 CO -0.03 0.43 0.46 0.72 0.00 0.00 0.00 174.94 176.52 1xsa s PHE 16 N -0.65 -0.33 -0.04 3.97 -0.12 -0.61 -2.02 117.98 118.18 1xsa s PHE 16 Ca 0.41 0.22 0.03 0.00 -0.05 0.00 0.00 56.93 57.54 1xsa s PHE 16 Cb -0.23 0.30 0.01 0.00 -0.63 0.00 0.00 43.02 42.47 1xsa s PHE 16 CO 0.28 -0.66 -0.12 0.50 -0.05 0.00 0.00 175.22 175.17 1xsa s ARG 17 N -2.97 1.41 -0.15 1.99 6.06 -0.74 -2.95 118.95 121.61 1xsa s ARG 17 Ca -0.02 -0.41 -0.07 0.00 -2.50 0.00 0.00 55.73 52.73 1xsa s ARG 17 Cb 0.00 -1.23 -0.04 0.00 0.06 0.00 0.00 34.95 33.74 1xsa s ARG 17 CO -0.06 0.12 0.08 -0.98 -2.50 0.00 0.00 175.30 171.96 1xsa s ARG 18 N 0.32 3.66 0.82 5.12 1.70 -1.25 -1.50 118.95 127.83 1xsa s ARG 18 Ca -0.07 -0.28 -0.08 0.00 -0.47 0.00 0.00 55.73 54.83 1xsa s ARG 18 Cb -0.12 -3.15 0.18 0.00 -0.57 0.00 0.00 34.95 31.29 1xsa s ARG 18 CO 0.02 0.50 1.12 0.00 -1.08 0.00 0.00 175.30 175.86 1xsa h LEU 20 N 0.00 0.94 -7.34 0.00 3.38 -1.99 -3.46 115.31 106.84 1xsa h LEU 20 Ca -0.37 0.03 0.15 0.00 0.09 0.00 0.00 57.88 57.78 1xsa h LEU 20 Cb 1.16 -0.17 -0.12 0.00 0.09 0.00 0.00 40.66 41.62 1xsa h LEU 20 CO 0.32 0.55 0.50 -0.51 0.09 0.00 0.00 178.44 179.39 1xsa s ILE 21 N -5.95 0.00 0.55 1.22 1.10 -1.26 -5.07 121.20 111.79 1xsa s ILE 21 Ca -0.12 -0.34 -0.22 0.00 -0.51 0.00 0.00 60.65 59.47 1xsa s ILE 21 Cb 0.21 -1.53 -0.05 0.00 0.15 0.00 0.00 42.46 41.25 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 1.65 0.00 3.50 -0.02 -1.26 -4.09 135.00 134.41 1xsa n PRO 22 Ca -0.07 0.61 0.00 0.00 -2.02 0.00 0.00 63.50 62.01 1xsa n PRO 22 Cb 0.61 -2.56 0.00 0.00 -0.02 0.00 0.00 33.50 31.53 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 -1.04 0.00 0.10 -0.52 5.02 -1.26 -4.81 118.16 115.66 1xsa n LYS 23 Ca 0.11 0.00 -0.21 0.00 -2.02 0.00 0.00 58.31 56.19 1xsa n LYS 23 Cb 0.45 0.00 -0.15 0.00 -0.02 0.00 0.00 35.03 35.31 1xsa n LYS 23 CO 0.00 0.00 0.00 -0.39 -0.52 0.00 0.00 177.40 176.49 1xsa h VAL 24 N 0.00 1.21 0.00 -0.18 -1.51 -2.03 -3.44 116.25 110.29 1xsa h VAL 24 Ca 0.00 -2.75 0.00 0.00 -1.23 0.00 0.00 66.70 62.72 1xsa h VAL 24 Cb 0.00 2.89 0.00 0.00 -2.13 0.00 0.00 31.29 32.05 1xsa h VAL 24 CO 0.00 0.84 0.00 -0.67 -1.23 0.00 0.00 177.57 176.51 1xsa n ASP 25 N -3.59 0.00 -0.00 4.19 -0.08 -1.26 -4.95 116.55 110.86 1xsa n ASP 25 Ca -0.17 -0.07 0.14 0.00 -1.51 0.00 0.00 54.79 53.19 1xsa n ASP 25 Cb 1.07 0.00 0.66 0.00 2.34 0.00 0.00 41.12 45.19 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 0.12 0.00 0.00 177.20 177.91 1xsa n ASN 26 N 0.00 0.03 -2.01 1.67 3.02 -1.26 -4.87 115.26 111.83 1xsa n ASN 26 Ca 0.00 0.20 -0.11 0.00 -0.03 0.00 0.00 54.58 54.64 1xsa n ASN 26 Cb 0.03 -0.39 -0.02 0.00 -0.61 0.00 0.00 39.78 38.80 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 -1.40 -3.29 0.00 6.41 5.03 -1.26 -0.85 115.26 119.91 1xsa n ASN 27 Ca 0.10 0.25 0.00 0.00 0.87 0.00 0.00 54.58 55.80 1xsa n ASN 27 Cb 0.30 -2.93 0.00 0.00 -1.02 0.00 0.00 39.78 36.13 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1xsa n ALA 28 N -1.30 0.00 -2.70 5.41 0.00 -1.26 -4.59 120.51 116.07 1xsa n ALA 28 Ca -0.12 0.00 -0.33 0.00 0.00 0.00 0.00 53.44 52.99 1xsa n ALA 28 Cb 0.50 -0.15 -0.13 0.00 0.00 0.00 0.00 19.45 19.68 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 -0.37 3.40 0.09 0.00 -1.09 -0.03 0.38 121.20 123.58 1xsa s ILE 29 Ca 0.00 -0.58 0.03 0.00 -2.23 0.00 0.00 60.65 57.88 1xsa s ILE 29 Cb 0.00 -2.39 -0.04 0.00 -1.58 0.00 0.00 42.46 38.45 1xsa s ILE 29 CO 0.00 0.57 -0.09 -1.61 -1.23 0.00 0.00 174.94 172.58 1xsa s GLU 30 N -0.40 0.82 0.03 2.79 2.02 -0.56 -4.58 118.70 118.82 1xsa s GLU 30 Ca 0.05 -1.17 0.04 0.00 0.02 0.00 0.00 54.97 53.91 1xsa s GLU 30 Cb -0.12 -0.44 -0.04 0.00 0.10 0.00 0.00 34.13 33.64 1xsa s GLU 30 CO 0.02 0.05 -0.07 -0.06 0.02 0.00 0.00 175.26 175.23 1xsa s PHE 31 N -2.64 2.87 -0.34 1.61 0.08 1.62 -1.78 117.98 119.40 1xsa s PHE 31 Ca 0.06 -0.06 -0.07 0.00 0.12 0.00 0.00 56.93 56.98 1xsa s PHE 31 Cb -0.01 -1.57 0.04 0.00 -0.57 0.00 0.00 43.02 40.90 1xsa s PHE 31 CO -0.01 0.39 0.11 -1.17 -0.10 0.00 0.00 175.22 174.44 1xsa s LEU 32 N -1.61 4.31 0.36 -0.37 2.96 -0.86 -0.19 118.68 123.27 1xsa s LEU 32 Ca 0.18 -1.10 0.08 0.00 -0.22 0.00 0.00 54.13 53.07 1xsa s LEU 32 Cb -0.11 -1.88 -0.05 0.00 0.50 0.00 0.00 46.19 44.65 1xsa s LEU 32 CO 0.09 -0.32 0.13 -0.76 -1.32 0.00 0.00 176.35 174.17 1xsa s LEU 33 N 1.42 3.18 -0.03 -0.68 1.43 -1.09 -4.65 118.68 118.26 1xsa s LEU 33 Ca -0.01 -0.88 0.04 0.00 -1.03 0.00 0.00 54.13 52.25 1xsa s LEU 33 Cb -0.19 -1.60 -0.01 0.00 0.03 0.00 0.00 46.19 44.42 1xsa s LEU 33 CO 0.03 -0.34 -0.16 -0.76 0.23 0.00 0.00 176.35 175.35 1xsa s LEU 34 N -3.84 1.93 -0.32 1.79 1.43 0.15 -2.63 118.68 117.19 1xsa s LEU 34 Ca 0.38 -0.31 -0.10 0.00 -1.03 0.00 0.00 54.13 53.07 1xsa s LEU 34 Cb -0.01 -0.87 -0.00 0.00 0.03 0.00 0.00 46.19 45.34 1xsa s LEU 34 CO 0.22 0.16 0.16 -1.58 0.23 0.00 0.00 176.35 175.54 1xsa s GLN 35 N -0.07 3.25 0.08 1.70 0.74 0.89 -0.41 119.66 125.84 1xsa s GLN 35 Ca -0.01 -0.78 -0.31 0.00 0.05 0.00 0.00 55.36 54.32 1xsa s GLN 35 Cb -0.09 -3.60 -0.06 0.00 1.10 0.00 0.00 33.01 30.36 1xsa s GLN 35 CO 0.01 -0.47 1.23 0.00 -0.55 0.00 0.00 175.29 175.51 1xsa s ALA 36 N 1.60 3.42 -0.87 1.58 0.00 -1.05 -2.93 121.76 123.52 1xsa s ALA 36 Ca 0.04 0.90 0.23 0.00 0.00 0.00 0.00 51.96 53.12 1xsa s ALA 36 Cb -0.17 -3.46 0.04 0.00 0.00 0.00 0.00 23.12 19.52 1xsa s ALA 36 CO 0.06 -0.46 1.06 0.45 0.00 0.00 0.00 175.76 176.87 1xsa n SER 37 N 3.87 0.73 -0.63 0.00 2.88 -1.26 -3.04 113.62 116.17 1xsa n SER 37 Ca 0.09 -0.56 0.08 0.00 -1.33 0.00 0.00 58.87 57.15 1xsa n SER 37 Cb 0.46 0.79 0.26 0.00 -0.75 0.00 0.00 64.21 64.96 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 -1.64 1.86 0.00 -3.46 8.00 -1.26 -4.83 116.55 115.22 1xsa n ASP 38 Ca 0.04 -1.86 0.00 0.00 0.71 0.00 0.00 54.79 53.67 1xsa n ASP 38 Cb 0.37 -0.18 0.00 0.00 -0.02 0.00 0.00 41.12 41.28 1xsa n ASP 38 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1xsa n GLY 39 N 1.11 2.88 1.05 0.44 0.00 -1.25 -5.00 105.19 104.41 1xsa n GLY 39 Ca 0.14 -0.22 0.12 0.00 0.00 0.00 0.00 46.02 46.06 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 0.36 -1.77 -0.61 -6.64 -1.26 -4.95 119.36 104.49 1xsa n ILE 40 Ca 0.00 -0.65 0.00 0.00 -1.77 0.00 0.00 62.75 60.33 1xsa n ILE 40 Cb 0.00 1.02 0.00 0.00 -1.44 0.00 0.00 39.64 39.22 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 1.33 0.00 -3.11 4.28 8.25 -1.17 -5.08 115.22 119.72 1xsa n HIS 41 Ca 0.18 0.00 -0.18 0.00 -0.26 0.00 0.00 57.72 57.46 1xsa n HIS 41 Cb 0.58 -2.16 0.00 0.00 1.12 0.00 0.00 29.99 29.53 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 -2.97 2.82 -0.08 4.41 -3.43 -1.26 -4.87 115.29 109.91 1xsa s HIS 42 Ca 0.00 -0.40 0.01 0.00 -0.80 0.00 0.00 55.06 53.87 1xsa s HIS 42 Cb 0.00 -2.33 -0.03 0.00 -1.43 0.00 0.00 32.58 28.80 1xsa s HIS 42 CO 0.00 -0.35 -0.08 -1.58 -2.00 0.00 0.00 174.74 170.72 1xsa s TRP 43 N -2.35 2.89 -0.14 0.38 0.52 -1.26 -2.53 118.94 116.45 1xsa s TRP 43 Ca 0.53 -0.10 -0.30 0.00 0.02 0.00 0.00 56.10 56.26 1xsa s TRP 43 Cb -0.09 -1.73 0.12 0.00 -1.15 0.00 0.00 33.47 30.62 1xsa s TRP 43 CO 0.32 0.23 0.96 -0.08 0.02 0.00 0.00 176.95 178.40 1xsa s THR 44 N -0.58 0.00 0.86 2.01 -1.32 0.45 -4.58 115.64 112.48 1xsa s THR 44 Ca 0.09 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.46 1xsa s THR 44 Cb -0.12 -1.00 0.11 0.00 -1.51 0.00 0.00 72.50 69.98 1xsa s THR 44 CO 0.02 0.00 1.09 -2.16 -2.21 0.00 0.00 174.62 171.36 1xsa s PRO 45 N -1.26 1.56 -0.75 7.08 0.04 -1.26 0.34 135.00 140.74 1xsa s PRO 45 Ca -0.02 1.05 -0.26 0.00 0.04 0.00 0.00 61.00 61.81 1xsa s PRO 45 Cb -0.00 -1.83 -0.08 0.00 0.04 0.00 0.00 34.50 32.63 1xsa s PRO 45 CO 0.02 -2.09 2.20 -1.25 0.04 0.00 0.00 177.00 175.91 1xsa s PRO 46 N -4.87 2.10 0.03 0.56 0.04 -1.26 -4.78 135.00 126.81 1xsa s PRO 46 Ca 0.63 0.42 0.03 0.00 0.04 0.00 0.00 61.00 62.12 1xsa s PRO 46 Cb -0.18 -4.79 -0.02 0.00 0.04 0.00 0.00 34.50 29.55 1xsa s PRO 46 CO 0.57 -3.72 -0.09 -1.59 0.04 0.00 0.00 177.00 172.21 1xsa s LYS 47 N 7.98 0.62 0.19 4.56 0.00 -1.26 -3.44 119.74 128.39 1xsa s LYS 47 Ca 0.83 -0.59 -0.00 0.00 0.00 0.00 0.00 55.97 56.22 1xsa s LYS 47 Cb -0.12 -0.52 -0.04 0.00 0.00 0.00 0.00 37.83 37.15 1xsa s LYS 47 CO 0.10 0.12 0.08 0.20 0.00 0.00 0.00 175.35 175.85 1xsa s GLY 48 N -1.01 1.34 0.90 0.59 0.00 -0.84 -4.95 107.32 103.35 1xsa s GLY 48 Ca -0.03 -1.66 -0.12 0.00 0.00 0.00 0.00 44.72 42.92 1xsa s GLY 48 CO 0.00 -1.46 1.09 -1.58 0.00 0.00 0.00 173.10 171.16 1xsa s HIS 49 N -3.95 2.36 -0.20 1.90 2.46 -1.26 -1.70 115.29 114.90 1xsa s HIS 49 Ca 0.32 1.18 -0.12 0.00 0.47 0.00 0.00 55.06 56.91 1xsa s HIS 49 Cb 0.07 -3.18 -0.05 0.00 -0.13 0.00 0.00 32.58 29.29 1xsa s HIS 49 CO 0.08 -2.39 0.21 0.54 -2.47 0.00 0.00 174.74 170.71 1xsa s VAL 50 N -2.98 5.35 0.64 0.89 0.11 -1.20 -4.77 120.40 118.43 1xsa s VAL 50 Ca 0.63 0.33 -0.06 0.00 -2.93 0.00 0.00 61.98 59.96 1xsa s VAL 50 Cb -0.17 -3.55 0.03 0.00 -1.53 0.00 0.00 36.38 31.16 1xsa s VAL 50 CO 0.56 0.38 0.95 -1.61 -3.33 0.00 0.00 175.10 172.05 1xsa s GLU 51 N 0.69 2.63 0.00 1.54 2.02 -1.26 -4.84 118.70 119.49 1xsa s GLU 51 Ca 0.11 -0.09 0.00 0.00 0.02 0.00 0.00 54.97 55.01 1xsa s GLU 51 Cb -0.13 -2.23 0.00 0.00 0.10 0.00 0.00 34.13 31.88 1xsa s GLU 51 CO 0.02 -0.92 0.50 -0.35 0.02 0.00 0.00 175.26 174.53 1xsa n PRO 52 N -2.73 0.53 0.00 0.39 -0.04 -1.26 -2.77 135.00 129.12 1xsa n PRO 52 Ca 0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.52 1xsa n PRO 52 Cb 0.59 -1.03 0.00 0.00 -0.04 0.00 0.00 33.50 33.01 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 0.06 0.00 3.94 0.55 0.00 -1.26 -5.07 105.19 103.40 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 -1.38 3.44 0.72 1.61 -1.05 -1.12 -5.10 118.70 115.83 1xsa s GLU 54 Ca 0.00 -0.25 -0.02 0.00 -0.15 0.00 0.00 54.97 54.56 1xsa s GLU 54 Cb 0.00 -2.59 0.12 0.00 -0.44 0.00 0.00 34.13 31.22 1xsa s GLU 54 CO 0.00 0.02 0.99 0.34 0.95 0.00 0.00 175.26 177.57 1xsa s ASP 55 N -4.07 4.38 0.03 0.83 2.15 -1.26 -4.58 116.67 114.15 1xsa s ASP 55 Ca 0.42 -0.27 -0.29 0.00 0.43 0.00 0.00 52.55 52.85 1xsa s ASP 55 Cb -0.10 -0.15 -0.16 0.00 -0.30 0.00 0.00 42.92 42.21 1xsa s ASP 55 CO 0.38 -1.84 1.27 0.44 -0.17 0.00 0.00 175.17 175.26 1xsa h ASP 56 N -0.54 -0.88 -0.39 -0.34 3.45 -1.96 0.22 116.42 115.97 1xsa h ASP 56 Ca -0.38 0.03 -0.12 0.00 0.43 0.00 0.00 57.03 57.00 1xsa h ASP 56 Cb 1.27 0.23 -0.01 0.00 -0.56 0.00 0.00 39.33 40.26 1xsa h ASP 56 CO 0.42 -0.56 -0.21 0.25 -1.57 0.00 0.00 179.24 177.57 1xsa h LEU 57 N -1.19 0.86 -1.62 1.55 5.85 -1.97 -1.71 115.31 117.09 1xsa h LEU 57 Ca -0.11 -0.41 0.16 0.00 0.84 0.00 0.00 57.88 58.36 1xsa h LEU 57 Cb 0.80 -0.24 -0.05 0.00 0.37 0.00 0.00 40.66 41.54 1xsa h LEU 57 CO 0.17 1.09 0.51 -0.33 -0.34 0.00 0.00 178.44 179.54 1xsa h GLU 58 N 0.64 0.36 -0.15 1.25 4.39 -1.94 0.81 114.58 119.93 1xsa h GLU 58 Ca 0.08 -0.02 -0.05 0.00 0.34 0.00 0.00 59.36 59.71 1xsa h GLU 58 Cb 0.77 -0.08 -0.00 0.00 -0.10 0.00 0.00 28.75 29.34 1xsa h GLU 58 CO 0.06 0.24 -0.10 1.15 -1.16 0.00 0.00 179.01 179.20 1xsa h THR 59 N 0.37 1.32 -0.65 1.13 2.02 0.13 0.46 112.91 117.70 1xsa h THR 59 Ca 0.37 -1.17 0.02 0.00 0.77 0.00 0.00 66.41 66.40 1xsa h THR 59 Cb 0.92 1.76 -0.04 0.00 -1.74 0.00 0.00 68.15 69.06 1xsa h THR 59 CO -0.11 0.35 0.41 0.00 0.37 0.00 0.00 175.52 176.54 1xsa h ALA 60 N 0.65 0.83 -0.74 6.16 0.00 0.37 0.74 119.26 127.28 1xsa h ALA 60 Ca 0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 1xsa h ALA 60 Cb 0.59 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.11 1xsa h ALA 60 CO 0.03 0.20 0.36 -0.07 0.00 0.00 0.00 179.25 179.77 1xsa h LEU 61 N 0.83 0.95 -0.08 0.00 3.38 0.65 1.57 115.31 122.62 1xsa h LEU 61 Ca 0.25 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 58.11 1xsa h LEU 61 Cb -0.04 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 40.46 1xsa h LEU 61 CO -0.08 0.80 0.02 -0.09 0.09 0.00 0.00 178.44 179.19 1xsa h ARG 62 N 1.05 0.12 -0.44 1.13 2.43 0.22 -0.46 114.38 118.43 1xsa h ARG 62 Ca 0.26 -0.03 -0.13 0.00 -0.81 0.00 0.00 59.98 59.28 1xsa h ARG 62 Cb 0.10 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.62 1xsa h ARG 62 CO -0.03 0.29 -0.21 0.00 -1.51 0.00 0.00 179.97 178.51 1xsa h ALA 63 N 0.82 0.62 -0.62 2.80 0.00 0.93 1.19 119.26 125.00 1xsa h ALA 63 Ca 0.02 -0.38 0.10 0.00 0.00 0.00 0.00 54.91 54.65 1xsa h ALA 63 Cb 0.22 -0.15 -0.08 0.00 0.00 0.00 0.00 17.79 17.79 1xsa h ALA 63 CO -0.00 0.60 0.22 1.15 0.00 0.00 0.00 179.25 181.23 1xsa h THR 64 N 0.76 0.75 0.00 0.00 2.02 0.24 4.40 112.91 121.08 1xsa h THR 64 Ca 0.10 -0.14 -0.00 0.00 0.77 0.00 0.00 66.41 67.14 1xsa h THR 64 Cb 0.78 0.31 0.00 0.00 -1.74 0.00 0.00 68.15 67.51 1xsa h THR 64 CO 0.06 0.07 -0.00 -0.61 0.37 0.00 0.00 175.52 175.42 1xsa h GLN 65 N 0.40 -0.00 -0.25 6.66 4.15 0.17 -2.06 115.11 124.18 1xsa h GLN 65 Ca 0.32 0.00 -0.11 0.00 0.77 0.00 0.00 58.65 59.63 1xsa h GLN 65 Cb 0.41 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.09 1xsa h GLN 65 CO -0.32 0.78 -0.30 0.93 -1.93 0.00 0.00 178.83 177.98 1xsa h GLU 66 N -0.80 0.50 0.00 1.69 5.08 0.20 0.43 114.58 121.68 1xsa h GLU 66 Ca -0.00 -0.21 0.00 0.00 -1.00 0.00 0.00 59.36 58.15 1xsa h GLU 66 Cb 0.78 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.01 1xsa h GLU 66 CO 0.00 0.75 -0.01 0.93 -1.00 0.00 0.00 179.01 179.68 1xsa h GLU 67 N 0.43 0.00 -0.01 2.33 4.39 0.85 -3.23 114.58 119.34 1xsa h GLU 67 Ca 0.06 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.76 1xsa h GLU 67 Cb 0.74 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.39 1xsa h GLU 67 CO 0.06 0.00 -0.21 0.00 -1.16 0.00 0.00 179.01 177.70 1xsa n ALA 68 N -2.27 2.98 -0.98 3.43 0.00 -0.95 -3.62 120.51 119.10 1xsa n ALA 68 Ca -0.00 -0.36 0.00 0.00 0.00 0.00 0.00 53.44 53.08 1xsa n ALA 68 Cb 0.00 -1.20 0.00 0.00 0.00 0.00 0.00 19.45 18.26 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 1.32 0.43 3.54 0.00 0.00 0.17 0.18 105.19 110.83 1xsa n GLY 69 Ca 0.13 -0.73 -0.37 0.00 0.00 0.00 0.00 46.02 45.05 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 4.78 0.51 -0.61 1.01 -0.82 -4.25 121.20 119.83 1xsa s ILE 70 Ca 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 60.65 60.58 1xsa s ILE 70 Cb 0.00 -3.24 -0.02 0.00 0.01 0.00 0.00 42.46 39.21 1xsa s ILE 70 CO 0.00 0.33 0.81 -1.83 0.00 0.00 0.00 174.94 174.25 1xsa s GLU 71 N 1.45 3.36 0.56 2.79 -1.05 -1.26 -1.38 118.70 123.17 1xsa s GLU 71 Ca 0.06 0.12 0.34 0.00 -0.15 0.00 0.00 54.97 55.34 1xsa s GLU 71 Cb -0.15 -2.36 1.64 0.00 -0.44 0.00 0.00 34.13 32.82 1xsa s GLU 71 CO 0.06 -0.34 2.10 0.00 0.95 0.00 0.00 175.26 178.03 1xsa h ALA 72 N 0.13 1.10 -0.75 -0.84 0.00 -1.87 -2.42 119.26 114.61 1xsa h ALA 72 Ca -0.46 -0.05 0.18 0.00 0.00 0.00 0.00 54.91 54.57 1xsa h ALA 72 Cb 1.22 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.96 1xsa h ALA 72 CO 0.61 0.07 0.51 0.78 0.00 0.00 0.00 179.25 181.23 1xsa h GLY 73 N 1.11 0.48 -1.44 0.00 0.00 -2.01 0.11 103.07 101.33 1xsa h GLY 73 Ca -0.00 -0.12 0.00 0.00 0.00 0.00 0.00 47.33 47.21 1xsa h GLY 73 CO 0.01 0.02 -0.04 0.61 0.00 0.00 0.00 176.54 177.15 1xsa n GLN 74 N -4.43 1.60 -4.31 4.80 10.64 -0.92 -4.95 117.38 119.81 1xsa n GLN 74 Ca 0.15 -1.54 -0.31 0.00 -1.83 0.00 0.00 57.00 53.47 1xsa n GLN 74 Cb 0.64 -1.36 -0.10 0.00 -0.86 0.00 0.00 30.24 28.57 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 -1.62 3.13 -0.15 2.61 1.43 0.39 -1.13 118.68 123.34 1xsa s LEU 75 Ca 0.21 -0.28 0.01 0.00 -1.03 0.00 0.00 54.13 53.05 1xsa s LEU 75 Cb 0.15 -1.88 0.02 0.00 0.03 0.00 0.00 46.19 44.52 1xsa s LEU 75 CO 0.25 0.21 -0.18 0.28 0.23 0.00 0.00 176.35 177.15 1xsa s THR 76 N -1.15 1.81 -0.50 5.49 -1.32 -0.77 -4.81 115.64 114.39 1xsa s THR 76 Ca 0.20 -0.80 -0.29 0.00 -1.21 0.00 0.00 61.69 59.60 1xsa s THR 76 Cb -0.11 -1.65 0.03 0.00 -1.51 0.00 0.00 72.50 69.26 1xsa s THR 76 CO 0.12 0.50 1.17 -0.63 -2.21 0.00 0.00 174.62 173.57 1xsa s ILE 77 N 1.23 4.15 0.47 5.08 -1.09 -1.26 -2.11 121.20 127.66 1xsa s ILE 77 Ca 0.01 1.14 0.17 0.00 -2.23 0.00 0.00 60.65 59.73 1xsa s ILE 77 Cb -0.14 -4.62 0.22 0.00 -1.58 0.00 0.00 42.46 36.35 1xsa s ILE 77 CO -0.09 -1.08 2.05 0.40 -1.23 0.00 0.00 174.94 175.00 1xsa h ILE 78 N 6.23 1.02 0.00 2.92 5.03 -1.57 -3.46 117.51 127.68 1xsa h ILE 78 Ca -0.24 -0.42 0.00 0.00 -0.12 0.00 0.00 64.86 64.09 1xsa h ILE 78 Cb 1.06 1.23 0.00 0.00 -3.03 0.00 0.00 36.82 36.08 1xsa h ILE 78 CO 1.14 0.12 0.00 -0.62 -0.68 0.00 0.00 178.15 178.11 1xsa n GLU 79 N -4.31 0.00 0.00 2.37 1.02 -1.22 -4.77 120.64 113.73 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 0.19 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.61 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 0.02 3.49 0.62 0.00 -1.26 -4.35 105.19 103.71 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 3.13 -0.21 1.61 2.19 -1.26 -5.05 117.98 118.39 1xsa s PHE 81 Ca 0.00 -0.26 -0.04 0.00 0.33 0.00 0.00 56.93 56.96 1xsa s PHE 81 Cb 0.00 -2.26 0.11 0.00 -1.31 0.00 0.00 43.02 39.55 1xsa s PHE 81 CO 0.00 -0.28 0.36 0.21 1.83 0.00 0.00 175.22 177.34 1xsa s LYS 82 N 1.58 0.30 0.28 10.12 2.36 -1.26 -4.01 119.74 129.11 1xsa s LYS 82 Ca 0.06 0.68 -0.11 0.00 -2.55 0.00 0.00 55.97 54.06 1xsa s LYS 82 Cb -0.15 -0.25 0.00 0.00 -1.05 0.00 0.00 37.83 36.38 1xsa s LYS 82 CO 0.05 -0.48 0.51 1.03 1.55 0.00 0.00 175.35 178.01 1xsa s ARG 83 N 2.53 1.71 -0.68 4.03 1.81 -1.26 -5.02 118.95 122.06 1xsa s ARG 83 Ca 0.06 -1.40 -0.22 0.00 -1.72 0.00 0.00 55.73 52.46 1xsa s ARG 83 Cb -0.14 0.48 0.07 0.00 -0.45 0.00 0.00 34.95 34.91 1xsa s ARG 83 CO -0.14 -0.72 0.98 -1.21 -0.68 0.00 0.00 175.30 173.54 1xsa s GLU 84 N -3.61 3.15 0.10 3.54 2.02 -1.26 -2.69 118.70 119.95 1xsa s GLU 84 Ca 0.24 -0.90 -0.31 0.00 0.02 0.00 0.00 54.97 54.03 1xsa s GLU 84 Cb -0.01 -4.29 -0.07 0.00 0.10 0.00 0.00 34.13 29.86 1xsa s GLU 84 CO 0.12 -1.82 1.27 -1.17 0.02 0.00 0.00 175.26 173.68 1xsa s LEU 85 N 4.00 4.38 -0.04 1.80 2.96 6.02 -4.59 118.68 133.21 1xsa s LEU 85 Ca 0.23 2.16 0.03 0.00 -0.22 0.00 0.00 54.13 56.33 1xsa s LEU 85 Cb -0.16 -3.59 0.00 0.00 0.50 0.00 0.00 46.19 42.95 1xsa s LEU 85 CO 0.09 -0.52 -0.13 0.20 -1.32 0.00 0.00 176.35 174.67 1xsa s ASN 86 N 0.95 1.68 0.21 3.68 0.02 -1.26 0.36 114.94 120.59 1xsa s ASN 86 Ca 0.60 -0.27 -0.21 0.00 -1.02 0.00 0.00 52.86 51.96 1xsa s ASN 86 Cb -0.33 -0.53 0.04 0.00 0.02 0.00 0.00 41.25 40.46 1xsa s ASN 86 CO 0.31 0.09 0.62 -0.72 0.02 0.00 0.00 177.10 177.42 1xsa s TYR 87 N 0.23 -0.29 -0.64 2.20 1.13 -1.23 -4.84 117.35 113.92 1xsa s TYR 87 Ca -0.06 -0.04 0.13 0.00 -1.41 0.00 0.00 57.07 55.69 1xsa s TYR 87 Cb -0.11 0.57 -0.14 0.00 -1.10 0.00 0.00 41.96 41.18 1xsa s TYR 87 CO 0.02 -1.01 0.57 1.33 -2.51 0.00 0.00 175.55 173.94 1xsa n VAL 88 N -0.40 0.00 0.00 -3.49 0.24 -1.26 -3.27 118.33 110.15 1xsa n VAL 88 Ca -0.10 -0.19 0.00 0.00 -2.04 0.00 0.00 64.34 62.01 1xsa n VAL 88 Cb 0.62 1.00 0.00 0.00 -1.47 0.00 0.00 33.84 33.99 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 -1.29 0.00 -1.47 2.33 0.00 -1.26 0.15 120.51 118.97 1xsa n ALA 89 Ca 0.03 0.00 -0.33 0.00 0.00 0.00 0.00 53.44 53.14 1xsa n ALA 89 Cb 0.21 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.70 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 2.54 -3.13 0.00 1.74 -1.26 -4.78 116.66 111.76 1xsa n ARG 90 Ca 0.00 -2.99 -0.14 0.00 -0.77 0.00 0.00 57.85 53.95 1xsa n ARG 90 Cb 0.00 -2.17 0.05 0.00 -1.02 0.00 0.00 32.46 29.32 1xsa n ARG 90 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 1xsa n ASN 91 N -0.39 -4.44 -3.48 0.55 5.15 0.38 -4.98 115.26 108.06 1xsa n ASN 91 Ca 0.54 -0.33 -0.27 0.00 -0.60 0.00 0.00 54.58 53.92 1xsa n ASN 91 Cb 0.50 -3.21 -0.09 0.00 -0.53 0.00 0.00 39.78 36.45 1xsa n ASN 91 CO 0.00 0.00 0.00 2.29 1.40 0.00 0.00 177.26 180.95 1xsa n LYS 92 N -3.17 1.46 -1.56 1.20 2.85 0.11 -5.03 118.16 114.03 1xsa n LYS 92 Ca -0.01 -3.99 -0.42 0.00 -1.05 0.00 0.00 58.31 52.84 1xsa n LYS 92 Cb 0.54 -1.90 -0.04 0.00 -0.65 0.00 0.00 35.03 32.98 1xsa n LYS 92 CO 0.00 0.00 0.00 -0.35 -0.05 0.00 0.00 177.40 177.00 1xsa n PRO 93 N 1.66 1.49 -4.14 -1.58 -0.04 -1.26 -4.33 135.00 126.80 1xsa n PRO 93 Ca 0.25 0.32 -0.12 0.00 -0.04 0.00 0.00 63.50 63.91 1xsa n PRO 93 Cb 0.44 -3.12 -0.08 0.00 -0.04 0.00 0.00 33.50 30.70 1xsa n PRO 93 CO 0.00 0.00 0.00 -1.59 -0.04 0.00 0.00 175.50 173.87 1xsa s LYS 94 N 6.97 1.43 -0.03 0.54 -2.85 -1.20 -5.01 119.74 119.59 1xsa s LYS 94 Ca 1.03 -1.59 -0.13 0.00 -1.00 0.00 0.00 55.97 54.28 1xsa s LYS 94 Cb -0.41 0.35 -0.05 0.00 -2.06 0.00 0.00 37.83 35.66 1xsa s LYS 94 CO 0.35 -0.53 0.35 0.99 0.10 0.00 0.00 175.35 176.61 1xsa s THR 95 N -3.92 5.14 -0.06 3.79 2.01 -1.07 -3.48 115.64 118.05 1xsa s THR 95 Ca 0.34 0.70 0.01 0.00 0.31 0.00 0.00 61.69 63.06 1xsa s THR 95 Cb 0.04 -3.65 0.02 0.00 0.01 0.00 0.00 72.50 68.92 1xsa s THR 95 CO 0.14 0.57 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.87 1xsa s VAL 96 N -0.95 0.82 -0.17 3.82 1.01 1.15 0.31 120.40 126.38 1xsa s VAL 96 Ca 0.22 -0.28 -0.07 0.00 0.00 0.00 0.00 61.98 61.84 1xsa s VAL 96 Cb -0.16 -0.79 -0.04 0.00 0.00 0.00 0.00 36.38 35.39 1xsa s VAL 96 CO 0.11 0.29 0.07 -0.63 0.00 0.00 0.00 175.10 174.94 1xsa s ILE 97 N 0.85 4.91 -0.14 2.22 1.01 0.10 0.95 121.20 131.10 1xsa s ILE 97 Ca -0.12 0.00 0.00 0.00 0.00 0.00 0.00 60.65 60.54 1xsa s ILE 97 Cb -0.15 -3.19 -0.01 0.00 0.01 0.00 0.00 42.46 39.12 1xsa s ILE 97 CO 0.01 0.49 -0.14 -0.31 0.00 0.00 0.00 174.94 174.99 1xsa s TYR 98 N 0.07 2.79 0.26 3.97 1.51 -1.09 0.35 117.35 125.21 1xsa s TYR 98 Ca 0.06 -0.84 0.10 0.00 -1.01 0.00 0.00 57.07 55.38 1xsa s TYR 98 Cb -0.12 -1.86 -0.04 0.00 -0.11 0.00 0.00 41.96 39.82 1xsa s TYR 98 CO 0.00 -0.34 -0.06 -1.58 -1.11 0.00 0.00 175.55 172.47 1xsa s TRP 99 N 0.58 2.60 -0.09 2.71 0.51 -0.78 -4.01 118.94 120.46 1xsa s TRP 99 Ca -0.09 -0.25 -0.21 0.00 -2.12 0.00 0.00 56.10 53.44 1xsa s TRP 99 Cb -0.16 -1.15 -0.04 0.00 -0.81 0.00 0.00 33.47 31.31 1xsa s TRP 99 CO 0.03 0.64 0.60 -0.51 -0.51 0.00 0.00 176.95 177.20 1xsa s LEU 100 N -3.57 4.30 0.01 2.99 1.43 -1.26 0.40 118.68 122.99 1xsa s LEU 100 Ca 0.31 1.02 0.00 0.00 -1.03 0.00 0.00 54.13 54.43 1xsa s LEU 100 Cb -0.06 -2.91 -0.01 0.00 0.03 0.00 0.00 46.19 43.24 1xsa s LEU 100 CO 0.18 -0.06 -0.02 0.00 0.23 0.00 0.00 176.35 176.68 1xsa s ALA 101 N 0.72 0.12 -0.04 4.21 0.00 -0.34 -1.34 121.76 125.09 1xsa s ALA 101 Ca 0.32 -0.26 0.05 0.00 0.00 0.00 0.00 51.96 52.07 1xsa s ALA 101 Cb -0.17 0.04 -0.01 0.00 0.00 0.00 0.00 23.12 22.98 1xsa s ALA 101 CO 0.15 -0.04 -0.20 -2.00 0.00 0.00 0.00 175.76 173.66 1xsa s GLU 102 N -0.59 1.97 -0.27 0.00 2.12 -0.90 -1.58 118.70 119.46 1xsa s GLU 102 Ca -0.06 -0.73 -0.21 0.00 0.36 0.00 0.00 54.97 54.33 1xsa s GLU 102 Cb -0.04 -1.74 -0.01 0.00 0.26 0.00 0.00 34.13 32.59 1xsa s GLU 102 CO -0.00 0.34 0.68 0.14 -0.54 0.00 0.00 175.26 175.87 1xsa s VAL 103 N -0.16 4.93 -1.26 3.70 -7.23 -1.15 -1.85 120.40 117.38 1xsa s VAL 103 Ca -0.01 1.14 0.18 0.00 -1.81 0.00 0.00 61.98 61.48 1xsa s VAL 103 Cb -0.11 -4.00 0.24 0.00 0.56 0.00 0.00 36.38 33.08 1xsa s VAL 103 CO 0.02 -0.05 1.54 2.29 -0.31 0.00 0.00 175.10 178.58 1xsa n LYS 104 N 5.85 0.15 -3.51 4.82 2.85 -0.29 -4.29 118.16 123.74 1xsa n LYS 104 Ca 0.01 0.15 -0.42 0.00 -1.05 0.00 0.00 58.31 57.00 1xsa n LYS 104 Cb 0.49 -1.50 -0.08 0.00 -0.65 0.00 0.00 35.03 33.29 1xsa n LYS 104 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1xsa s ASP 105 N -2.74 5.79 0.50 -5.58 1.01 -1.26 -4.91 116.67 109.48 1xsa s ASP 105 Ca 0.13 -1.82 0.20 0.00 0.71 0.00 0.00 52.55 51.78 1xsa s ASP 105 Cb 0.12 -2.05 1.26 0.00 1.01 0.00 0.00 42.92 43.26 1xsa s ASP 105 CO 0.29 -0.70 2.00 0.22 0.21 0.00 0.00 175.17 177.19 1xsa h TYR 106 N 8.53 0.15 -0.70 4.23 5.03 -1.99 0.27 116.97 132.49 1xsa h TYR 106 Ca -0.23 0.00 -0.30 0.00 2.58 0.00 0.00 58.73 60.79 1xsa h TYR 106 Cb 1.08 -0.05 -0.18 0.00 1.55 0.00 0.00 36.73 39.13 1xsa h TYR 106 CO 0.65 0.07 0.30 -0.25 -1.32 0.00 0.00 178.16 177.61 1xsa n ASP 107 N -4.43 3.84 -4.32 -2.11 8.00 -1.26 -5.03 116.55 111.25 1xsa n ASP 107 Ca 0.09 -3.47 -0.38 0.00 0.71 0.00 0.00 54.79 51.74 1xsa n ASP 107 Cb 0.48 -0.74 0.03 0.00 -0.02 0.00 0.00 41.12 40.88 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -0.39 0.00 0.00 177.20 177.36 1xsa n VAL 108 N -0.75 0.88 -3.11 2.53 3.14 0.94 -4.85 118.33 117.11 1xsa n VAL 108 Ca 0.44 -0.48 -0.43 0.00 -2.96 0.00 0.00 64.34 60.91 1xsa n VAL 108 Cb 1.37 -0.30 -0.06 0.00 -1.06 0.00 0.00 33.84 33.78 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 -1.71 3.20 -1.00 1.45 2.56 -1.26 -4.98 118.70 116.95 1xsa s GLU 109 Ca 0.60 -0.64 -0.23 0.00 0.00 0.00 0.00 54.97 54.70 1xsa s GLU 109 Cb -0.42 -4.04 0.04 0.00 2.00 0.00 0.00 34.13 31.71 1xsa s GLU 109 CO 0.64 -1.17 1.49 0.42 -0.56 0.00 0.00 175.26 176.07 1xsa s ILE 110 N 2.84 3.87 0.11 -3.70 -1.09 -1.26 -4.55 121.20 117.43 1xsa s ILE 110 Ca 0.19 -0.70 -0.23 0.00 -2.23 0.00 0.00 60.65 57.68 1xsa s ILE 110 Cb -0.17 -4.97 -0.07 0.00 -1.58 0.00 0.00 42.46 35.68 1xsa s ILE 110 CO 0.15 -1.85 0.69 -0.60 -1.23 0.00 0.00 174.94 172.10 1xsa s ARG 111 N 5.17 4.42 -0.49 2.79 3.00 0.47 -4.85 118.95 129.46 1xsa s ARG 111 Ca 0.48 0.98 0.00 0.00 -1.00 0.00 0.00 55.73 56.19 1xsa s ARG 111 Cb -0.01 -3.27 0.13 0.00 0.00 0.00 0.00 34.95 31.81 1xsa s ARG 111 CO -0.09 0.56 0.26 -0.51 0.00 0.00 0.00 175.30 175.53 1xsa s LEU 112 N -0.99 4.88 1.02 -0.88 1.43 -1.26 0.44 118.68 123.32 1xsa s LEU 112 Ca 0.33 -2.59 -0.12 0.00 -1.03 0.00 0.00 54.13 50.72 1xsa s LEU 112 Cb -0.21 -1.74 0.20 0.00 0.03 0.00 0.00 46.19 44.47 1xsa s LEU 112 CO 0.23 -0.37 1.08 -0.44 0.23 0.00 0.00 176.35 177.08 1xsa s SER 113 N 0.69 2.22 -0.99 2.29 0.01 -1.22 -4.63 113.70 112.06 1xsa s SER 113 Ca 0.14 1.60 -0.29 0.00 1.31 0.00 0.00 55.95 58.70 1xsa s SER 113 Cb -0.22 -2.27 -0.23 0.00 0.21 0.00 0.00 66.02 63.52 1xsa s SER 113 CO -0.03 -3.44 2.66 1.57 0.41 0.00 0.00 173.24 174.40 1xsa n HIS 114 N -4.42 0.53 0.00 2.43 -0.00 -1.26 -2.99 115.22 109.50 1xsa n HIS 114 Ca 0.06 0.35 0.00 0.00 0.46 0.00 0.00 57.72 58.59 1xsa n HIS 114 Cb 0.54 -2.24 0.00 0.00 -0.12 0.00 0.00 29.99 28.17 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 8.29 0.00 -4.85 1.57 1.02 -1.26 -5.08 120.64 120.32 1xsa n GLU 115 Ca 0.66 0.00 -0.30 0.00 -0.02 0.00 0.00 57.16 57.50 1xsa n GLU 115 Cb 0.04 0.00 -0.15 0.00 -0.02 0.00 0.00 31.44 31.32 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 2.27 -0.04 -0.32 3.76 -1.16 -4.23 115.29 115.57 1xsa s HIS 116 Ca 0.00 -0.41 0.06 0.00 -0.15 0.00 0.00 55.06 54.56 1xsa s HIS 116 Cb 0.00 -1.35 0.09 0.00 1.11 0.00 0.00 32.58 32.43 1xsa s HIS 116 CO 0.00 0.14 0.97 1.04 -0.85 0.00 0.00 174.74 176.03 1xsa n GLN 117 N 1.72 1.60 -3.74 1.40 1.13 -1.18 -4.62 117.38 113.69 1xsa n GLN 117 Ca -0.17 -1.61 -0.12 0.00 -1.94 0.00 0.00 57.00 53.16 1xsa n GLN 117 Cb 0.52 -1.01 -0.12 0.00 0.11 0.00 0.00 30.24 29.74 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 -1.30 -0.71 -0.14 -1.58 0.00 -1.15 -4.97 121.76 111.92 1xsa s ALA 118 Ca 0.10 1.01 -0.17 0.00 0.00 0.00 0.00 51.96 52.90 1xsa s ALA 118 Cb 0.09 -0.61 0.04 0.00 0.00 0.00 0.00 23.12 22.64 1xsa s ALA 118 CO 0.01 -0.18 0.45 1.52 0.00 0.00 0.00 175.76 177.56 1xsa s TYR 119 N 0.81 -0.46 0.03 0.00 1.13 -1.26 -0.08 117.35 117.52 1xsa s TYR 119 Ca -0.05 1.07 -0.05 0.00 -1.41 0.00 0.00 57.07 56.62 1xsa s TYR 119 Cb -0.06 0.18 -0.01 0.00 -1.10 0.00 0.00 41.96 40.96 1xsa s TYR 119 CO -0.05 -0.29 0.09 1.03 -2.51 0.00 0.00 175.55 173.82 1xsa s ARG 120 N -0.10 0.56 -0.45 -3.49 0.52 -1.08 -4.98 118.95 109.93 1xsa s ARG 120 Ca -0.03 -0.72 -0.11 0.00 -0.52 0.00 0.00 55.73 54.36 1xsa s ARG 120 Cb -0.03 0.22 0.09 0.00 0.52 0.00 0.00 34.95 35.75 1xsa s ARG 120 CO 0.02 -0.14 0.32 -1.58 0.02 0.00 0.00 175.30 173.95 1xsa s TRP 121 N -2.44 3.34 0.45 -0.53 0.52 -1.26 -2.66 118.94 116.36 1xsa s TRP 121 Ca -0.06 -1.52 0.03 0.00 0.02 0.00 0.00 56.10 54.57 1xsa s TRP 121 Cb -0.02 -3.22 -0.03 0.00 -1.15 0.00 0.00 33.47 29.05 1xsa s TRP 121 CO -0.04 -0.90 0.05 -0.51 0.02 0.00 0.00 176.95 175.57 1xsa s LEU 122 N 1.45 2.26 0.00 2.99 1.43 0.73 -4.80 118.68 122.75 1xsa s LEU 122 Ca 0.04 -1.60 -0.04 0.00 -1.03 0.00 0.00 54.13 51.50 1xsa s LEU 122 Cb -0.25 -0.52 0.12 0.00 0.03 0.00 0.00 46.19 45.57 1xsa s LEU 122 CO 0.02 -0.81 0.77 0.61 0.23 0.00 0.00 176.35 177.17 1xsa n GLY 123 N -1.06 -0.00 0.09 -3.19 0.00 -1.26 0.46 105.19 100.22 1xsa n GLY 123 Ca -0.12 -1.91 -0.10 0.00 0.00 0.00 0.00 46.02 43.89 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 0.37 0.99 5.85 -1.90 0.37 115.31 120.84 1xsa h LEU 124 Ca -0.25 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.50 1xsa h LEU 124 Cb 0.84 0.08 -0.02 0.00 0.37 0.00 0.00 40.66 41.93 1xsa h LEU 124 CO 0.23 -0.06 -0.30 -0.08 -0.34 0.00 0.00 178.44 177.89 1xsa h GLU 125 N -0.04 -0.65 -0.43 1.25 4.81 -1.94 1.13 114.58 118.70 1xsa h GLU 125 Ca 0.05 0.04 -0.03 0.00 -0.13 0.00 0.00 59.36 59.29 1xsa h GLU 125 Cb 0.11 0.15 -0.02 0.00 0.63 0.00 0.00 28.75 29.62 1xsa h GLU 125 CO -0.11 -0.43 0.14 1.49 -0.73 0.00 0.00 179.01 179.37 1xsa h GLU 126 N -0.67 0.63 0.00 1.92 4.81 -1.91 -0.13 114.58 119.23 1xsa h GLU 126 Ca -0.03 -0.10 -0.09 0.00 -0.13 0.00 0.00 59.36 59.02 1xsa h GLU 126 Cb 0.59 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.84 1xsa h GLU 126 CO -0.02 0.55 -0.41 0.00 -0.73 0.00 0.00 179.01 178.40 1xsa h ALA 127 N 1.54 1.09 -0.34 2.92 0.00 0.47 -2.87 119.26 122.06 1xsa h ALA 127 Ca 0.15 -0.37 -0.15 0.00 0.00 0.00 0.00 54.91 54.54 1xsa h ALA 127 Cb 0.18 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 1xsa h ALA 127 CO -0.01 0.51 -0.35 0.00 0.00 0.00 0.00 179.25 179.40 1xsa h GLN 129 N 0.63 -0.12 -0.83 0.00 -0.00 -1.28 -2.23 115.11 111.28 1xsa h GLN 129 Ca 0.05 0.01 -0.03 0.00 -0.00 0.00 0.00 58.65 58.68 1xsa h GLN 129 Cb 0.94 0.03 -0.04 0.00 -0.00 0.00 0.00 27.48 28.41 1xsa h GLN 129 CO 0.09 0.21 0.40 -0.07 -0.00 0.00 0.00 178.83 179.46 1xsa h LEU 130 N -0.45 1.10 -0.76 0.06 3.38 -1.55 -2.65 115.31 114.43 1xsa h LEU 130 Ca -0.01 -0.14 0.05 0.00 0.09 0.00 0.00 57.88 57.87 1xsa h LEU 130 Cb 0.38 -0.28 -0.05 0.00 0.09 0.00 0.00 40.66 40.80 1xsa h LEU 130 CO 0.02 0.93 0.47 0.00 0.09 0.00 0.00 178.44 179.95 1xsa h ALA 131 N 1.21 1.02 0.00 1.53 0.00 -0.76 -3.36 119.26 118.90 1xsa h ALA 131 Ca 0.29 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.18 1xsa h ALA 131 Cb 0.13 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.70 1xsa h ALA 131 CO -0.04 0.22 0.00 0.94 0.00 0.00 0.00 179.25 180.38 1xsa n GLN 132 N -4.66 0.00 -1.81 0.00 -0.06 -0.85 -4.85 117.38 105.15 1xsa n GLN 132 Ca 0.10 0.00 -0.41 0.00 -2.00 0.00 0.00 57.00 54.69 1xsa n GLN 132 Cb 0.13 0.00 0.00 0.00 -4.06 0.00 0.00 30.24 26.31 1xsa n GLN 132 CO 0.00 0.00 0.00 -0.06 -0.20 0.00 0.00 177.06 176.80 1xsa s PHE 133 N 0.00 2.56 0.04 3.69 0.08 -1.26 -4.84 117.98 118.25 1xsa s PHE 133 Ca 0.00 1.19 -0.26 0.00 0.12 0.00 0.00 56.93 57.98 1xsa s PHE 133 Cb 0.00 -3.99 -0.17 0.00 -0.57 0.00 0.00 43.02 38.28 1xsa s PHE 133 CO 0.00 -2.97 1.46 -0.22 -0.10 0.00 0.00 175.22 173.39 1xsa h LYS 134 N 2.84 -0.35 -0.27 0.44 1.63 -1.95 0.19 116.57 119.10 1xsa h LYS 134 Ca -0.51 0.02 0.08 0.00 -0.85 0.00 0.00 60.65 59.39 1xsa h LYS 134 Cb 1.25 0.08 -0.01 0.00 -0.60 0.00 0.00 32.23 32.94 1xsa h LYS 134 CO 0.63 -0.11 0.20 0.93 -3.45 0.00 0.00 179.45 177.66 1xsa h GLU 135 N -0.56 0.00 0.08 1.90 5.08 -1.91 -0.01 114.58 119.17 1xsa h GLU 135 Ca -0.04 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.32 1xsa h GLU 135 Cb 0.41 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.66 1xsa h GLU 135 CO 0.06 0.00 -0.04 1.98 -1.00 0.00 0.00 179.01 180.01 1xsa h MET 136 N 0.00 -0.10 -0.60 2.33 4.05 -1.74 0.75 114.93 119.62 1xsa h MET 136 Ca 0.13 0.01 0.02 0.00 -0.28 0.00 0.00 59.70 59.58 1xsa h MET 136 Cb 0.53 0.02 -0.04 0.00 -0.80 0.00 0.00 31.60 31.32 1xsa h MET 136 CO -0.00 0.24 0.37 0.87 0.23 0.00 0.00 176.91 178.62 1xsa h LYS 137 N -0.46 0.71 -0.45 0.39 1.57 0.50 0.11 116.57 118.93 1xsa h LYS 137 Ca -0.01 -0.04 -0.11 0.00 -1.87 0.00 0.00 60.65 58.62 1xsa h LYS 137 Cb 0.39 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.53 1xsa h LYS 137 CO 0.02 0.47 -0.16 0.00 -0.57 0.00 0.00 179.45 179.21 1xsa h ALA 138 N 1.26 0.86 -0.59 3.86 0.00 -0.98 0.79 119.26 124.46 1xsa h ALA 138 Ca 0.24 -0.35 0.04 0.00 0.00 0.00 0.00 54.91 54.83 1xsa h ALA 138 Cb 0.01 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.59 1xsa h ALA 138 CO -0.09 0.64 0.34 0.00 0.00 0.00 0.00 179.25 180.14 1xsa h ALA 139 N 1.04 0.77 -0.17 0.00 0.00 0.16 3.63 119.26 124.69 1xsa h ALA 139 Ca 0.12 -0.00 -0.17 0.00 0.00 0.00 0.00 54.91 54.85 1xsa h ALA 139 Cb 0.69 -0.15 0.01 0.00 0.00 0.00 0.00 17.79 18.34 1xsa h ALA 139 CO 0.05 0.05 -0.56 -0.07 0.00 0.00 0.00 179.25 178.72 1xsa h LEU 140 N 0.66 0.79 0.01 0.00 3.38 -0.40 1.00 115.31 120.74 1xsa h LEU 140 Ca 0.25 -0.60 -0.00 0.00 0.09 0.00 0.00 57.88 57.62 1xsa h LEU 140 Cb 0.08 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.60 1xsa h LEU 140 CO -0.13 1.25 -0.00 -0.61 0.09 0.00 0.00 178.44 179.04 1xsa h GLN 141 N 0.37 -0.01 -0.51 1.13 4.15 0.13 0.60 115.11 120.97 1xsa h GLN 141 Ca -0.02 0.00 -0.05 0.00 0.77 0.00 0.00 58.65 59.35 1xsa h GLN 141 Cb 1.19 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.86 1xsa h GLN 141 CO 0.12 0.55 0.11 0.93 -1.93 0.00 0.00 178.83 178.61 1xsa h GLU 142 N -0.57 0.79 -0.40 1.69 4.39 0.67 -0.98 114.58 120.17 1xsa h GLU 142 Ca -0.00 -0.16 -0.02 0.00 0.34 0.00 0.00 59.36 59.52 1xsa h GLU 142 Cb 0.56 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 29.07 1xsa h GLU 142 CO 0.00 0.72 0.16 0.78 -1.16 0.00 0.00 179.01 179.52 1xsa h GLY 143 N 0.95 0.64 1.16 -3.84 0.00 -0.73 -2.17 103.07 99.07 1xsa h GLY 143 Ca 0.17 -0.34 0.02 0.00 0.00 0.00 0.00 47.33 47.17 1xsa h GLY 143 CO -0.00 0.32 0.53 0.45 0.00 0.00 0.00 176.54 177.85 1xsa h HIS 144 N 0.50 0.99 -0.59 5.60 3.86 -0.19 -2.09 115.15 123.23 1xsa h HIS 144 Ca 0.13 0.02 0.09 0.00 -1.16 0.00 0.00 60.37 59.46 1xsa h HIS 144 Cb 0.18 -0.33 -0.07 0.00 1.06 0.00 0.00 27.41 28.24 1xsa h HIS 144 CO -0.00 0.60 0.21 0.37 0.86 0.00 0.00 177.93 179.97 1xsa h GLN 145 N 1.05 0.37 -0.09 2.45 5.75 -0.54 -0.69 115.11 123.41 1xsa h GLN 145 Ca 0.31 -0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.77 1xsa h GLN 145 Cb -0.05 -0.08 -0.00 0.00 1.07 0.00 0.00 27.48 28.41 1xsa h GLN 145 CO -0.08 0.24 0.00 0.35 -2.65 0.00 0.00 178.83 176.70 1xsa h PHE 146 N 0.38 0.16 -0.60 3.99 3.04 -1.22 -2.87 116.94 119.82 1xsa h PHE 146 Ca 0.30 -0.03 0.12 0.00 3.98 0.00 0.00 57.97 62.34 1xsa h PHE 146 Cb 0.38 -0.04 -0.09 0.00 2.56 0.00 0.00 35.95 38.76 1xsa h PHE 146 CO -0.18 0.41 0.11 -0.07 -2.02 0.00 0.00 178.31 176.56 1xsa h LEU 147 N -0.13 -0.04 -2.40 0.59 3.38 -0.93 0.81 115.31 116.59 1xsa h LEU 147 Ca 0.02 0.12 0.01 0.00 0.09 0.00 0.00 57.88 58.13 1xsa h LEU 147 Cb 0.34 0.17 -0.00 0.00 0.09 0.00 0.00 40.66 41.26 1xsa h LEU 147 CO 0.00 -0.01 0.05 0.00 0.09 0.00 0.00 178.44 178.57 1xsa n SER 149 N -3.86 0.19 -0.35 0.00 2.88 0.28 -4.18 113.62 108.57 1xsa n SER 149 Ca -0.02 0.33 0.00 0.00 -1.33 0.00 0.00 58.87 57.85 1xsa n SER 149 Cb 0.14 -0.34 0.00 0.00 -0.75 0.00 0.00 64.21 63.26 1xsa n SER 149 CO 0.00 0.00 0.00 -0.38 -1.23 0.00 0.00 175.04 173.43 1xsa n ILE 150 N -1.57 0.00 0.54 2.46 5.41 0.71 -4.91 119.36 122.00 1xsa n ILE 150 Ca 0.06 0.00 0.04 0.00 1.00 0.00 0.00 62.75 63.86 1xsa n ILE 150 Cb 0.35 0.00 0.17 0.00 -0.71 0.00 0.00 39.64 39.45 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 2.27 -0.17 0.38 2.13 -1.26 -4.04 120.64 119.94 1xsa n GLU 151 Ca 0.00 -1.34 -0.11 0.00 0.66 0.00 0.00 57.16 56.37 1xsa n GLU 151 Cb 0.00 -1.54 0.00 0.00 0.27 0.00 0.00 31.44 30.17 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 3.31 0.70 -0.02 4.31 0.00 -1.83 -3.52 119.26 122.22 1xsa h ALA 152 Ca 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 54.56 1xsa h ALA 152 Cb 0.80 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.41 1xsa h ALA 152 CO 0.11 0.62 0.00 -0.11 0.00 0.00 0.00 179.25 179.87