#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 4.45 0.35 1.61 0.04 -1.26 -4.93 135.00 135.25 1xsa s PRO 2 Ca 0.00 1.89 0.06 0.00 0.04 0.00 0.00 61.00 62.99 1xsa s PRO 2 Cb 0.00 -3.26 0.64 0.00 0.04 0.00 0.00 34.50 31.92 1xsa s PRO 2 CO 0.00 -0.18 1.87 -0.07 0.04 0.00 0.00 177.00 178.66 1xsa h LEU 3 N 5.81 0.40 0.00 -3.56 4.07 -2.02 -3.46 115.31 116.55 1xsa h LEU 3 Ca -0.44 -0.08 0.00 0.00 0.08 0.00 0.00 57.88 57.44 1xsa h LEU 3 Cb 1.21 -0.11 0.00 0.00 1.08 0.00 0.00 40.66 42.85 1xsa h LEU 3 CO 0.78 0.52 0.00 0.61 -1.08 0.00 0.00 178.44 179.27 1xsa n GLY 4 N -0.82 1.16 2.37 0.83 0.00 -1.26 -4.22 105.19 103.25 1xsa n GLY 4 Ca 0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 46.02 45.96 1xsa n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1xsa n SER 5 N 0.00 -1.43 -4.74 1.61 3.41 -1.26 -5.06 113.62 106.15 1xsa n SER 5 Ca 0.00 -1.98 -0.38 0.00 -0.26 0.00 0.00 58.87 56.25 1xsa n SER 5 Cb 0.00 2.38 0.06 0.00 -0.26 0.00 0.00 64.21 66.39 1xsa n SER 5 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1xsa s MET 6 N -2.05 2.80 0.48 4.33 1.00 -1.26 -4.92 119.30 119.68 1xsa s MET 6 Ca 0.10 2.17 -0.23 0.00 0.00 0.00 0.00 55.69 57.73 1xsa s MET 6 Cb -0.03 -2.03 -0.07 0.00 0.00 0.00 0.00 34.83 32.70 1xsa s MET 6 CO 0.07 -1.44 1.24 0.00 0.00 0.00 0.00 175.02 174.89 1xsa s ALA 7 N -1.34 2.95 0.04 3.03 0.00 -1.26 -4.93 121.76 120.26 1xsa s ALA 7 Ca 0.78 1.09 0.00 0.00 0.00 0.00 0.00 51.96 53.83 1xsa s ALA 7 Cb -0.40 -3.45 0.00 0.00 0.00 0.00 0.00 23.12 19.27 1xsa s ALA 7 CO 0.44 -0.90 0.00 1.28 0.00 0.00 0.00 175.76 176.58 1xsa n LEU 8 N -0.60 0.11 -4.14 0.00 4.77 -1.26 -4.96 117.00 110.93 1xsa n LEU 8 Ca 0.08 0.07 -0.30 0.00 -0.03 0.00 0.00 56.01 55.82 1xsa n LEU 8 Cb 0.47 0.00 -0.17 0.00 -2.33 0.00 0.00 43.42 41.39 1xsa n LEU 8 CO 0.50 -0.56 -0.53 0.00 -1.33 0.00 0.00 177.39 175.48 1xsa s ARG 9 N -1.21 2.64 0.39 3.23 1.70 -1.26 -0.57 118.95 123.87 1xsa s ARG 9 Ca 0.00 -0.72 0.08 0.00 -0.47 0.00 0.00 55.73 54.61 1xsa s ARG 9 Cb 0.00 -2.11 -0.04 0.00 -0.57 0.00 0.00 34.95 32.23 1xsa s ARG 9 CO 0.00 0.04 0.23 0.00 -1.08 0.00 0.00 175.30 174.48 1xsa s ALA 10 N 0.70 3.70 -0.03 7.88 0.00 1.21 -2.61 121.76 132.61 1xsa s ALA 10 Ca -0.11 -1.95 -0.05 0.00 0.00 0.00 0.00 51.96 49.84 1xsa s ALA 10 Cb -0.16 -0.68 0.01 0.00 0.00 0.00 0.00 23.12 22.28 1xsa s ALA 10 CO 0.02 -0.12 0.12 0.00 0.00 0.00 0.00 175.76 175.79 1xsa s GLY 12 N -0.51 1.74 -0.17 0.00 0.00 0.42 -3.10 107.32 105.70 1xsa s GLY 12 Ca -0.06 -1.73 -0.00 0.00 0.00 0.00 0.00 44.72 42.93 1xsa s GLY 12 CO 0.01 -1.23 -0.14 1.08 0.00 0.00 0.00 173.10 172.81 1xsa s LEU 13 N -3.26 2.51 -0.95 0.66 1.43 -1.25 -2.10 118.68 115.72 1xsa s LEU 13 Ca 0.36 -0.47 -0.24 0.00 -1.03 0.00 0.00 54.13 52.74 1xsa s LEU 13 Cb 0.02 -1.58 -0.07 0.00 0.03 0.00 0.00 46.19 44.58 1xsa s LEU 13 CO 0.21 0.06 2.01 -0.63 0.23 0.00 0.00 176.35 178.23 1xsa s ILE 14 N 0.98 3.39 0.15 -0.59 -1.09 1.07 -4.69 121.20 120.42 1xsa s ILE 14 Ca -0.02 -0.42 -0.30 0.00 -2.23 0.00 0.00 60.65 57.68 1xsa s ILE 14 Cb -0.15 -3.99 -0.07 0.00 -1.58 0.00 0.00 42.46 36.68 1xsa s ILE 14 CO -0.02 -0.80 0.97 -0.63 -1.23 0.00 0.00 174.94 173.23 1xsa s ILE 15 N 11.18 4.34 0.01 2.92 1.01 -1.26 -1.74 121.20 137.65 1xsa s ILE 15 Ca 0.73 2.04 -0.21 0.00 0.00 0.00 0.00 60.65 63.21 1xsa s ILE 15 Cb -0.06 -4.30 0.04 0.00 0.01 0.00 0.00 42.46 38.15 1xsa s ILE 15 CO 0.04 0.36 0.47 0.72 0.00 0.00 0.00 174.94 176.53 1xsa s PHE 16 N -0.32 -0.37 -0.07 3.97 -0.12 -0.87 -2.11 117.98 118.08 1xsa s PHE 16 Ca 0.46 0.51 0.03 0.00 -0.05 0.00 0.00 56.93 57.88 1xsa s PHE 16 Cb -0.25 0.26 0.01 0.00 -0.63 0.00 0.00 43.02 42.41 1xsa s PHE 16 CO 0.31 -0.55 -0.14 0.50 -0.05 0.00 0.00 175.22 175.29 1xsa s ARG 17 N -1.84 1.95 -0.16 1.99 3.52 -0.31 -3.31 118.95 120.80 1xsa s ARG 17 Ca -0.09 -0.50 -0.08 0.00 -0.13 0.00 0.00 55.73 54.93 1xsa s ARG 17 Cb -0.02 -1.57 -0.04 0.00 -1.56 0.00 0.00 34.95 31.76 1xsa s ARG 17 CO 0.03 0.06 0.11 -0.98 -0.81 0.00 0.00 175.30 173.71 1xsa s ARG 18 N 0.60 3.76 0.73 5.12 1.70 -1.25 -1.16 118.95 128.44 1xsa s ARG 18 Ca -0.15 -0.22 -0.01 0.00 -0.47 0.00 0.00 55.73 54.88 1xsa s ARG 18 Cb -0.16 -3.25 0.15 0.00 -0.57 0.00 0.00 34.95 31.12 1xsa s ARG 18 CO 0.05 0.52 0.99 0.00 -1.08 0.00 0.00 175.30 175.78 1xsa h LEU 20 N 0.00 0.97 -7.34 0.00 3.38 -1.99 -3.46 115.31 106.88 1xsa h LEU 20 Ca -0.33 0.02 0.14 0.00 0.09 0.00 0.00 57.88 57.81 1xsa h LEU 20 Cb 1.18 -0.18 -0.11 0.00 0.09 0.00 0.00 40.66 41.64 1xsa h LEU 20 CO 0.34 0.58 0.48 -0.51 0.09 0.00 0.00 178.44 179.42 1xsa s ILE 21 N -5.98 0.00 0.33 1.22 1.10 -1.26 -5.06 121.20 111.55 1xsa s ILE 21 Ca -0.12 -0.34 -0.29 0.00 -0.51 0.00 0.00 60.65 59.39 1xsa s ILE 21 Cb 0.21 -1.51 -0.11 0.00 0.15 0.00 0.00 42.46 41.20 1xsa s ILE 21 CO 0.81 0.00 1.55 -2.65 -2.11 0.00 0.00 174.94 172.54 1xsa n PRO 22 N -0.36 2.69 0.00 3.50 -0.02 -1.26 -4.20 135.00 135.35 1xsa n PRO 22 Ca -0.08 0.95 0.00 0.00 -2.02 0.00 0.00 63.50 62.36 1xsa n PRO 22 Cb 0.61 -2.72 0.00 0.00 -0.02 0.00 0.00 33.50 31.38 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 1.48 0.00 -0.11 -0.52 4.76 -1.26 -4.85 118.16 117.66 1xsa n LYS 23 Ca 0.06 0.00 -0.15 0.00 -2.87 0.00 0.00 58.31 55.35 1xsa n LYS 23 Cb 0.38 0.00 -0.14 0.00 -1.84 0.00 0.00 35.03 33.43 1xsa n LYS 23 CO 0.00 0.00 0.00 1.33 -1.37 0.00 0.00 177.40 177.36 1xsa n VAL 24 N 0.00 1.48 -0.37 -0.18 0.24 -1.26 -4.86 118.33 113.37 1xsa n VAL 24 Ca 0.00 -0.69 0.00 0.00 -2.04 0.00 0.00 64.34 61.61 1xsa n VAL 24 Cb 0.00 -1.09 0.00 0.00 -1.47 0.00 0.00 33.84 31.28 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 1xsa n ASP 25 N -3.09 0.00 -0.02 -1.34 4.64 -1.26 -4.93 116.55 110.55 1xsa n ASP 25 Ca -0.39 -0.19 0.15 0.00 -1.38 0.00 0.00 54.79 52.98 1xsa n ASP 25 Cb 1.06 0.00 0.72 0.00 -1.04 0.00 0.00 41.12 41.85 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 0.10 -1.59 1.67 5.03 -1.26 -5.02 115.26 114.19 1xsa n ASN 26 Ca 0.00 -0.19 0.00 0.00 0.87 0.00 0.00 54.58 55.26 1xsa n ASN 26 Cb 0.06 -0.25 0.00 0.00 -1.02 0.00 0.00 39.78 38.58 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 -1.24 -8.60 0.28 6.41 5.03 -1.26 -4.49 115.26 111.39 1xsa n ASN 27 Ca 0.14 1.48 0.14 0.00 0.87 0.00 0.00 54.58 57.21 1xsa n ASN 27 Cb 0.25 -4.94 0.83 0.00 -1.02 0.00 0.00 39.78 34.91 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1xsa h ALA 28 N 1.14 1.33 -2.77 5.41 0.00 -1.89 -3.42 119.26 119.06 1xsa h ALA 28 Ca 0.00 -0.06 -0.57 0.00 0.00 0.00 0.00 54.91 54.28 1xsa h ALA 28 Cb 0.34 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.06 1xsa h ALA 28 CO 0.00 0.08 -0.03 0.42 0.00 0.00 0.00 179.25 179.73 1xsa s ILE 29 N -4.32 4.99 0.11 0.00 -1.09 -1.26 0.69 121.20 120.32 1xsa s ILE 29 Ca -0.04 1.21 0.03 0.00 -2.23 0.00 0.00 60.65 59.62 1xsa s ILE 29 Cb 0.14 -3.92 -0.04 0.00 -1.58 0.00 0.00 42.46 37.05 1xsa s ILE 29 CO 0.56 0.38 -0.08 -1.61 -1.23 0.00 0.00 174.94 172.95 1xsa s GLU 30 N 0.12 0.88 0.00 2.79 2.02 -0.31 -4.51 118.70 119.69 1xsa s GLU 30 Ca 0.31 -1.32 0.04 0.00 0.02 0.00 0.00 54.97 54.02 1xsa s GLU 30 Cb -0.17 -0.34 -0.03 0.00 0.10 0.00 0.00 34.13 33.68 1xsa s GLU 30 CO 0.16 0.02 -0.09 -0.06 0.02 0.00 0.00 175.26 175.30 1xsa s PHE 31 N -3.34 2.82 -0.41 1.61 0.08 1.15 -1.17 117.98 118.72 1xsa s PHE 31 Ca 0.11 -0.09 -0.12 0.00 0.12 0.00 0.00 56.93 56.96 1xsa s PHE 31 Cb 0.03 -1.59 0.05 0.00 -0.57 0.00 0.00 43.02 40.95 1xsa s PHE 31 CO -0.03 0.34 0.27 -1.17 -0.10 0.00 0.00 175.22 174.53 1xsa s LEU 32 N -1.36 5.09 0.27 -0.37 2.96 -0.90 -0.97 118.68 123.41 1xsa s LEU 32 Ca 0.16 -1.23 0.09 0.00 -0.22 0.00 0.00 54.13 52.92 1xsa s LEU 32 Cb -0.11 -2.06 -0.04 0.00 0.50 0.00 0.00 46.19 44.48 1xsa s LEU 32 CO 0.06 -0.50 0.08 -0.76 -1.32 0.00 0.00 176.35 173.92 1xsa s LEU 33 N 1.54 3.43 -0.04 -0.68 1.43 -1.10 -4.59 118.68 118.66 1xsa s LEU 33 Ca 0.03 -0.51 0.06 0.00 -1.03 0.00 0.00 54.13 52.68 1xsa s LEU 33 Cb -0.22 -1.95 -0.01 0.00 0.03 0.00 0.00 46.19 44.04 1xsa s LEU 33 CO 0.05 -0.04 -0.23 -0.76 0.23 0.00 0.00 176.35 175.61 1xsa s LEU 34 N -3.75 2.02 -0.36 1.79 1.43 0.15 -2.52 118.68 117.43 1xsa s LEU 34 Ca 0.32 -0.44 -0.11 0.00 -1.03 0.00 0.00 54.13 52.87 1xsa s LEU 34 Cb -0.07 -1.22 0.02 0.00 0.03 0.00 0.00 46.19 44.95 1xsa s LEU 34 CO 0.22 0.24 0.21 -1.58 0.23 0.00 0.00 176.35 175.66 1xsa s GLN 35 N -0.24 2.96 0.01 1.70 0.74 0.01 -0.39 119.66 124.46 1xsa s GLN 35 Ca 0.00 -0.99 -0.30 0.00 0.05 0.00 0.00 55.36 54.12 1xsa s GLN 35 Cb -0.12 -3.73 -0.05 0.00 1.10 0.00 0.00 33.01 30.21 1xsa s GLN 35 CO 0.02 -0.64 1.29 0.00 -0.55 0.00 0.00 175.29 175.41 1xsa s ALA 36 N 1.59 3.51 -1.11 1.58 0.00 -0.95 -3.01 121.76 123.37 1xsa s ALA 36 Ca 0.03 0.82 0.23 0.00 0.00 0.00 0.00 51.96 53.03 1xsa s ALA 36 Cb -0.19 -3.53 0.05 0.00 0.00 0.00 0.00 23.12 19.45 1xsa s ALA 36 CO 0.07 -0.72 1.10 0.45 0.00 0.00 0.00 175.76 176.66 1xsa n SER 37 N 4.83 0.93 -0.86 0.00 2.88 -1.26 -2.96 113.62 117.18 1xsa n SER 37 Ca 0.11 -0.81 0.06 0.00 -1.33 0.00 0.00 58.87 56.90 1xsa n SER 37 Cb 0.45 0.70 0.19 0.00 -0.75 0.00 0.00 64.21 64.80 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 -1.36 2.47 0.00 -3.46 5.68 -1.26 -4.83 116.55 113.79 1xsa n ASP 38 Ca 0.05 -2.12 0.00 0.00 -0.50 0.00 0.00 54.79 52.22 1xsa n ASP 38 Cb 0.34 -0.35 0.00 0.00 -1.14 0.00 0.00 41.12 39.98 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 0.94 3.85 1.09 6.12 0.00 -1.26 -5.00 105.19 110.93 1xsa n GLY 39 Ca 0.14 -0.44 0.11 0.00 0.00 0.00 0.00 46.02 45.82 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 0.67 -1.81 -0.61 -0.00 -1.26 -4.99 119.36 111.37 1xsa n ILE 40 Ca 0.00 -0.84 -0.01 0.00 -0.00 0.00 0.00 62.75 61.90 1xsa n ILE 40 Cb 0.00 0.81 0.00 0.00 -0.00 0.00 0.00 39.64 40.45 1xsa n ILE 40 CO 0.00 0.00 0.00 1.41 -0.00 0.00 0.00 176.55 177.96 1xsa n HIS 41 N 1.34 -0.73 -4.71 4.28 8.25 -1.15 -5.08 115.22 117.42 1xsa n HIS 41 Ca 0.19 0.29 -0.27 0.00 -0.26 0.00 0.00 57.72 57.67 1xsa n HIS 41 Cb 0.56 -2.07 -0.14 0.00 1.12 0.00 0.00 29.99 29.46 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 -1.82 1.95 -0.07 4.41 -3.43 -1.25 -4.90 115.29 110.18 1xsa s HIS 42 Ca 0.04 -0.38 -0.15 0.00 -0.80 0.00 0.00 55.06 53.76 1xsa s HIS 42 Cb -0.01 -1.16 -0.05 0.00 -1.43 0.00 0.00 32.58 29.92 1xsa s HIS 42 CO 0.17 0.10 0.40 -1.58 -2.00 0.00 0.00 174.74 171.83 1xsa s TRP 43 N -0.80 3.61 -0.17 0.38 0.52 -1.26 -2.23 118.94 118.99 1xsa s TRP 43 Ca 0.09 0.87 -0.30 0.00 0.02 0.00 0.00 56.10 56.78 1xsa s TRP 43 Cb -0.09 -2.37 0.12 0.00 -1.15 0.00 0.00 33.47 29.98 1xsa s TRP 43 CO 0.02 0.42 0.98 -0.08 0.02 0.00 0.00 176.95 178.31 1xsa s THR 44 N -0.26 0.00 0.87 2.01 -1.32 0.48 -4.51 115.64 112.90 1xsa s THR 44 Ca 0.23 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.60 1xsa s THR 44 Cb -0.15 -1.00 0.12 0.00 -1.51 0.00 0.00 72.50 69.95 1xsa s THR 44 CO 0.10 0.00 1.10 -2.84 -2.21 0.00 0.00 174.62 170.77 1xsa s PRO 45 N -0.94 1.41 -0.74 7.08 0.02 -1.26 0.31 135.00 140.87 1xsa s PRO 45 Ca -0.02 1.13 -0.26 0.00 0.02 0.00 0.00 61.00 61.87 1xsa s PRO 45 Cb -0.01 -1.80 -0.11 0.00 0.02 0.00 0.00 34.50 32.60 1xsa s PRO 45 CO 0.01 -2.22 2.33 -1.25 -0.33 0.00 0.00 177.00 175.54 1xsa s PRO 46 N -4.82 1.84 0.00 5.54 0.04 -1.26 -4.78 135.00 131.56 1xsa s PRO 46 Ca 0.64 0.57 0.00 0.00 0.04 0.00 0.00 61.00 62.25 1xsa s PRO 46 Cb -0.19 -4.77 -0.00 0.00 0.04 0.00 0.00 34.50 29.58 1xsa s PRO 46 CO 0.57 -4.04 -0.01 -1.59 0.04 0.00 0.00 177.00 171.97 1xsa s LYS 47 N 8.48 0.10 0.18 4.56 -2.85 -1.26 -3.28 119.74 125.66 1xsa s LYS 47 Ca 0.90 -0.08 0.01 0.00 -1.00 0.00 0.00 55.97 55.81 1xsa s LYS 47 Cb -0.13 -0.07 -0.05 0.00 -2.06 0.00 0.00 37.83 35.52 1xsa s LYS 47 CO 0.11 0.02 0.02 0.20 0.10 0.00 0.00 175.35 175.79 1xsa s GLY 48 N -0.12 1.25 1.03 0.59 0.00 -1.18 -4.96 107.32 103.93 1xsa s GLY 48 Ca -0.01 -1.61 -0.12 0.00 0.00 0.00 0.00 44.72 42.99 1xsa s GLY 48 CO -0.00 -1.52 1.07 -1.58 0.00 0.00 0.00 173.10 171.07 1xsa s HIS 49 N -3.71 1.80 -0.30 1.90 2.46 -1.26 -2.53 115.29 113.65 1xsa s HIS 49 Ca 0.25 1.22 -0.20 0.00 0.47 0.00 0.00 55.06 56.81 1xsa s HIS 49 Cb 0.06 -3.18 -0.01 0.00 -0.13 0.00 0.00 32.58 29.32 1xsa s HIS 49 CO 0.05 -3.16 0.62 0.54 -2.47 0.00 0.00 174.74 170.32 1xsa s VAL 50 N -2.72 4.95 0.82 0.89 0.11 -1.07 -4.78 120.40 118.59 1xsa s VAL 50 Ca 0.66 0.87 -0.12 0.00 -2.93 0.00 0.00 61.98 60.47 1xsa s VAL 50 Cb -0.21 -3.99 0.08 0.00 -1.53 0.00 0.00 36.38 30.73 1xsa s VAL 50 CO 0.60 -0.12 1.14 -1.61 -3.33 0.00 0.00 175.10 171.79 1xsa s GLU 51 N 2.59 1.92 1.15 1.54 2.02 -1.26 -4.90 118.70 121.76 1xsa s GLU 51 Ca 0.25 0.29 -0.14 0.00 0.02 0.00 0.00 54.97 55.39 1xsa s GLU 51 Cb -0.15 -1.93 0.24 0.00 0.10 0.00 0.00 34.13 32.39 1xsa s GLU 51 CO 0.11 -1.66 0.78 -0.35 0.02 0.00 0.00 175.26 174.16 1xsa n PRO 52 N -3.40 -2.14 -0.89 0.39 -0.04 -1.26 -2.30 135.00 125.36 1xsa n PRO 52 Ca 0.07 -0.60 -0.02 0.00 -0.04 0.00 0.00 63.50 62.91 1xsa n PRO 52 Cb 0.59 -2.06 -0.01 0.00 -0.04 0.00 0.00 33.50 31.98 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 1.22 0.23 3.97 0.55 0.00 -1.26 -4.85 105.19 105.05 1xsa n GLY 53 Ca 0.03 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.85 1xsa n GLY 53 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1xsa s GLU 54 N -1.85 2.54 0.49 1.61 0.41 -0.97 -5.13 118.70 115.79 1xsa s GLU 54 Ca 0.00 -1.53 0.04 0.00 -0.41 0.00 0.00 54.97 53.08 1xsa s GLU 54 Cb 0.00 -2.55 -0.01 0.00 -1.78 0.00 0.00 34.13 29.79 1xsa s GLU 54 CO 0.00 -0.46 0.15 0.34 -0.49 0.00 0.00 175.26 174.81 1xsa s ASP 55 N -4.37 4.31 -0.02 -0.19 3.68 -1.26 -4.95 116.67 113.86 1xsa s ASP 55 Ca 0.52 -1.39 -0.06 0.00 2.13 0.00 0.00 52.55 53.75 1xsa s ASP 55 Cb -0.06 0.19 -0.03 0.00 -1.45 0.00 0.00 42.92 41.57 1xsa s ASP 55 CO 0.32 -0.82 0.41 0.44 0.13 0.00 0.00 175.17 175.65 1xsa h ASP 56 N 1.24 -0.18 -0.53 -0.34 3.45 -1.98 -2.36 116.42 115.72 1xsa h ASP 56 Ca -0.42 0.01 -0.04 0.00 0.43 0.00 0.00 57.03 57.00 1xsa h ASP 56 Cb 1.29 0.05 -0.02 0.00 -0.56 0.00 0.00 39.33 40.09 1xsa h ASP 56 CO 0.69 0.04 0.16 0.25 -1.57 0.00 0.00 179.24 178.81 1xsa h LEU 57 N -0.55 0.79 -1.52 1.55 5.85 -1.97 -1.32 115.31 118.14 1xsa h LEU 57 Ca -0.02 -0.21 0.15 0.00 0.84 0.00 0.00 57.88 58.64 1xsa h LEU 57 Cb 0.16 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 40.93 1xsa h LEU 57 CO 0.04 0.79 0.52 -0.33 -0.34 0.00 0.00 178.44 179.12 1xsa h GLU 58 N 0.74 0.46 -0.44 1.25 4.39 -1.98 0.94 114.58 119.94 1xsa h GLU 58 Ca 0.17 -0.03 -0.10 0.00 0.34 0.00 0.00 59.36 59.74 1xsa h GLU 58 Cb 0.29 -0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 28.82 1xsa h GLU 58 CO -0.00 0.30 -0.14 1.15 -1.16 0.00 0.00 179.01 179.16 1xsa h THR 59 N 0.47 1.27 -0.39 1.13 2.02 -0.71 1.13 112.91 117.84 1xsa h THR 59 Ca 0.39 -1.26 -0.02 0.00 0.77 0.00 0.00 66.41 66.29 1xsa h THR 59 Cb 0.83 1.18 -0.02 0.00 -1.74 0.00 0.00 68.15 68.40 1xsa h THR 59 CO -0.14 0.43 0.16 0.00 0.37 0.00 0.00 175.52 176.34 1xsa h ALA 60 N 0.85 0.50 -0.49 6.16 0.00 0.11 0.12 119.26 126.50 1xsa h ALA 60 Ca 0.11 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 54.84 1xsa h ALA 60 Cb 0.68 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 1xsa h ALA 60 CO 0.05 0.09 0.11 -0.07 0.00 0.00 0.00 179.25 179.44 1xsa h LEU 61 N 0.48 0.70 -0.02 0.00 3.38 0.93 0.54 115.31 121.31 1xsa h LEU 61 Ca 0.13 -0.12 -0.00 0.00 0.09 0.00 0.00 57.88 57.98 1xsa h LEU 61 Cb 0.17 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.74 1xsa h LEU 61 CO -0.01 0.70 0.01 -0.09 0.09 0.00 0.00 178.44 179.14 1xsa h ARG 62 N 0.73 0.03 -0.05 1.13 2.43 0.24 -2.68 114.38 116.21 1xsa h ARG 62 Ca 0.16 -0.00 -0.16 0.00 -0.81 0.00 0.00 59.98 59.17 1xsa h ARG 62 Cb 0.28 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.81 1xsa h ARG 62 CO -0.00 0.07 -0.67 0.00 -1.51 0.00 0.00 179.97 177.86 1xsa h ALA 63 N 0.95 0.76 -0.45 2.80 0.00 -0.44 -2.18 119.26 120.71 1xsa h ALA 63 Ca 0.01 -0.59 0.09 0.00 0.00 0.00 0.00 54.91 54.42 1xsa h ALA 63 Cb 0.05 -0.08 -0.08 0.00 0.00 0.00 0.00 17.79 17.68 1xsa h ALA 63 CO -0.00 0.77 -0.02 1.15 0.00 0.00 0.00 179.25 181.16 1xsa h THR 64 N 0.16 0.64 0.09 0.00 2.02 0.36 0.82 112.91 117.00 1xsa h THR 64 Ca -0.02 -0.03 -0.00 0.00 0.77 0.00 0.00 66.41 67.13 1xsa h THR 64 Cb 1.21 0.54 0.00 0.00 -1.74 0.00 0.00 68.15 68.16 1xsa h THR 64 CO 0.10 0.02 -0.04 1.56 0.37 0.00 0.00 175.52 177.53 1xsa h GLN 65 N 0.09 -0.12 -0.51 6.66 4.20 -0.67 -2.70 115.11 122.05 1xsa h GLN 65 Ca 0.22 0.01 0.01 0.00 0.06 0.00 0.00 58.65 58.95 1xsa h GLN 65 Cb 0.33 0.03 -0.03 0.00 0.30 0.00 0.00 27.48 28.11 1xsa h GLN 65 CO -0.39 0.21 0.33 1.49 -0.67 0.00 0.00 178.83 179.80 1xsa h GLU 66 N -0.99 0.65 -0.09 1.46 4.81 -1.30 5.76 114.58 124.90 1xsa h GLU 66 Ca -0.01 -0.04 -0.22 0.00 -0.13 0.00 0.00 59.36 58.96 1xsa h GLU 66 Cb 0.38 -0.15 0.01 0.00 0.63 0.00 0.00 28.75 29.62 1xsa h GLU 66 CO 0.02 0.43 -0.82 0.93 -0.73 0.00 0.00 179.01 178.84 1xsa h GLU 67 N 0.67 0.60 0.00 1.92 5.08 0.51 -2.13 114.58 121.23 1xsa h GLU 67 Ca 0.19 -0.53 -0.04 0.00 -1.00 0.00 0.00 59.36 57.99 1xsa h GLU 67 Cb -0.05 0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.31 1xsa h GLU 67 CO -0.05 1.15 -1.37 0.00 -1.00 0.00 0.00 179.01 177.73 1xsa n ALA 68 N -2.57 2.12 0.00 3.43 0.00 -1.06 -4.12 120.51 118.31 1xsa n ALA 68 Ca -0.07 -0.26 0.00 0.00 0.00 0.00 0.00 53.44 53.11 1xsa n ALA 68 Cb 0.76 -0.13 0.00 0.00 0.00 0.00 0.00 19.45 20.08 1xsa n ALA 68 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1xsa n GLY 69 N 2.26 0.75 3.63 0.00 0.00 1.87 0.30 105.19 113.99 1xsa n GLY 69 Ca -0.05 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.60 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 5.26 0.51 -0.61 1.01 -1.05 -4.23 121.20 120.09 1xsa s ILE 70 Ca 0.00 0.42 -0.04 0.00 0.00 0.00 0.00 60.65 61.03 1xsa s ILE 70 Cb 0.00 -3.62 -0.01 0.00 0.01 0.00 0.00 42.46 38.84 1xsa s ILE 70 CO 0.00 0.25 0.80 -1.83 0.00 0.00 0.00 174.94 174.16 1xsa s GLU 71 N 1.55 3.22 0.50 2.79 -1.05 -1.26 -0.85 118.70 123.61 1xsa s GLU 71 Ca 0.12 -0.02 0.25 0.00 -0.15 0.00 0.00 54.97 55.18 1xsa s GLU 71 Cb -0.15 -2.38 1.34 0.00 -0.44 0.00 0.00 34.13 32.50 1xsa s GLU 71 CO 0.08 -0.39 2.04 0.00 0.95 0.00 0.00 175.26 177.95 1xsa h ALA 72 N 0.12 1.34 -0.78 -0.84 0.00 -1.88 -2.62 119.26 114.60 1xsa h ALA 72 Ca -0.46 -0.13 0.15 0.00 0.00 0.00 0.00 54.91 54.47 1xsa h ALA 72 Cb 1.23 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.95 1xsa h ALA 72 CO 0.61 0.18 0.52 0.78 0.00 0.00 0.00 179.25 181.33 1xsa h GLY 73 N 0.85 0.80 -2.12 0.00 0.00 -2.01 0.15 103.07 100.75 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 0.02 0.07 0.00 0.61 0.00 0.00 0.00 176.54 177.24 1xsa n GLN 74 N -4.49 2.42 -4.27 4.80 10.64 -0.99 -4.92 117.38 120.57 1xsa n GLN 74 Ca 0.15 -2.12 -0.29 0.00 -1.83 0.00 0.00 57.00 52.90 1xsa n GLN 74 Cb 0.52 -1.49 -0.11 0.00 -0.86 0.00 0.00 30.24 28.30 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 -1.68 2.86 -0.24 2.61 1.43 0.53 -1.33 118.68 122.86 1xsa s LEU 75 Ca 0.35 -0.48 -0.01 0.00 -1.03 0.00 0.00 54.13 52.96 1xsa s LEU 75 Cb 0.22 -1.68 0.03 0.00 0.03 0.00 0.00 46.19 44.79 1xsa s LEU 75 CO 0.31 0.18 -0.08 -0.89 0.23 0.00 0.00 176.35 176.10 1xsa s THR 76 N -1.19 2.72 -0.94 5.49 2.01 -0.63 -4.85 115.64 118.25 1xsa s THR 76 Ca 0.20 -1.08 -0.24 0.00 0.31 0.00 0.00 61.69 60.87 1xsa s THR 76 Cb -0.11 -2.38 -0.04 0.00 0.01 0.00 0.00 72.50 69.98 1xsa s THR 76 CO 0.12 0.21 1.89 -0.63 -0.69 0.00 0.00 174.62 175.52 1xsa s ILE 77 N 1.30 3.51 0.29 1.82 -1.09 -1.26 -2.44 121.20 123.32 1xsa s ILE 77 Ca -0.00 -0.46 0.03 0.00 -2.23 0.00 0.00 60.65 57.99 1xsa s ILE 77 Cb -0.17 -4.17 0.28 0.00 -1.58 0.00 0.00 42.46 36.83 1xsa s ILE 77 CO -0.05 -1.07 1.75 0.40 -1.23 0.00 0.00 174.94 174.74 1xsa h ILE 78 N 7.13 0.66 0.00 2.92 5.03 -1.58 -3.46 117.51 128.21 1xsa h ILE 78 Ca 0.12 -0.22 0.00 0.00 -0.12 0.00 0.00 64.86 64.64 1xsa h ILE 78 Cb 1.00 -0.03 0.00 0.00 -3.03 0.00 0.00 36.82 34.76 1xsa h ILE 78 CO 1.24 0.12 0.00 1.21 -0.68 0.00 0.00 178.15 180.03 1xsa n GLU 79 N -4.86 0.00 0.00 2.37 2.13 -1.22 -4.82 120.64 114.23 1xsa n GLU 79 Ca 0.21 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.03 1xsa n GLU 79 Cb 0.55 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.26 1xsa n GLU 79 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1xsa n GLY 80 N 0.00 0.40 3.46 8.31 0.00 -1.26 -4.43 105.19 111.67 1xsa n GLY 80 Ca 0.00 -0.01 -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 3.10 -0.29 1.61 2.19 -1.26 -5.04 117.98 118.28 1xsa s PHE 81 Ca 0.00 -0.38 -0.06 0.00 0.33 0.00 0.00 56.93 56.82 1xsa s PHE 81 Cb 0.00 -2.25 0.15 0.00 -1.31 0.00 0.00 43.02 39.61 1xsa s PHE 81 CO 0.00 -0.34 0.61 0.21 1.83 0.00 0.00 175.22 177.53 1xsa s LYS 82 N 1.62 0.56 0.22 10.12 2.36 -1.26 -3.87 119.74 129.49 1xsa s LYS 82 Ca 0.06 1.23 -0.09 0.00 -2.55 0.00 0.00 55.97 54.63 1xsa s LYS 82 Cb -0.15 0.69 -0.02 0.00 -1.05 0.00 0.00 37.83 37.30 1xsa s LYS 82 CO 0.04 -0.39 0.34 1.03 1.55 0.00 0.00 175.35 177.92 1xsa s ARG 83 N 2.86 1.36 -0.75 4.03 1.81 -1.25 -4.99 118.95 122.03 1xsa s ARG 83 Ca 0.06 -1.34 -0.27 0.00 -1.72 0.00 0.00 55.73 52.46 1xsa s ARG 83 Cb -0.13 0.39 0.03 0.00 -0.45 0.00 0.00 34.95 34.79 1xsa s ARG 83 CO -0.19 -0.52 1.29 -1.21 -0.68 0.00 0.00 175.30 173.99 1xsa s GLU 84 N -4.05 3.19 0.11 3.54 8.01 -1.26 -2.56 118.70 125.69 1xsa s GLU 84 Ca 0.26 -0.26 -0.31 0.00 0.01 0.00 0.00 54.97 54.67 1xsa s GLU 84 Cb 0.02 -4.22 -0.08 0.00 -4.31 0.00 0.00 34.13 25.54 1xsa s GLU 84 CO 0.08 -2.16 1.44 -1.17 0.01 0.00 0.00 175.26 173.46 1xsa s LEU 85 N 5.76 4.37 -0.08 1.80 2.96 8.06 -4.61 118.68 136.94 1xsa s LEU 85 Ca 0.36 2.37 0.01 0.00 -0.22 0.00 0.00 54.13 56.65 1xsa s LEU 85 Cb -0.08 -3.58 0.02 0.00 0.50 0.00 0.00 46.19 43.05 1xsa s LEU 85 CO 0.14 -0.71 -0.10 0.20 -1.32 0.00 0.00 176.35 174.57 1xsa s ASN 86 N 1.26 1.81 0.08 3.68 0.02 -1.26 0.28 114.94 120.81 1xsa s ASN 86 Ca 0.66 -0.28 -0.10 0.00 -1.02 0.00 0.00 52.86 52.12 1xsa s ASN 86 Cb -0.38 -0.79 0.00 0.00 0.02 0.00 0.00 41.25 40.11 1xsa s ASN 86 CO 0.30 -0.03 0.22 -0.72 0.02 0.00 0.00 177.10 176.90 1xsa s TYR 87 N 1.03 0.08 -0.84 2.20 1.13 -1.25 -4.85 117.35 114.86 1xsa s TYR 87 Ca -0.08 -0.45 0.12 0.00 -1.41 0.00 0.00 57.07 55.25 1xsa s TYR 87 Cb -0.15 -0.01 -0.06 0.00 -1.10 0.00 0.00 41.96 40.64 1xsa s TYR 87 CO -0.00 -0.54 0.60 1.33 -2.51 0.00 0.00 175.55 174.43 1xsa n VAL 88 N 0.08 0.00 0.00 -3.49 0.24 -1.26 -3.79 118.33 110.11 1xsa n VAL 88 Ca -0.16 -0.30 0.00 0.00 -2.04 0.00 0.00 64.34 61.84 1xsa n VAL 88 Cb 0.62 1.07 0.00 0.00 -1.47 0.00 0.00 33.84 34.06 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 -0.72 0.00 -0.23 2.33 0.00 -1.26 0.32 120.51 120.94 1xsa n ALA 89 Ca 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.46 1xsa n ALA 89 Cb 0.22 0.00 0.19 0.00 0.00 0.00 0.00 19.45 19.86 1xsa n ALA 89 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xsa h ARG 90 N 0.00 1.03 0.00 0.00 3.08 -2.03 -3.43 114.38 113.03 1xsa h ARG 90 Ca 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 59.98 59.94 1xsa h ARG 90 Cb 0.00 -0.21 0.00 0.00 0.08 0.00 0.00 29.97 29.84 1xsa h ARG 90 CO 0.00 0.75 0.00 0.09 -1.07 0.00 0.00 179.97 179.74 1xsa n ASN 91 N -4.36 0.00 -3.95 7.04 5.03 0.94 -5.11 115.26 114.85 1xsa n ASN 91 Ca 0.08 0.00 -0.30 0.00 0.87 0.00 0.00 54.58 55.22 1xsa n ASN 91 Cb 0.09 0.00 -0.14 0.00 -1.02 0.00 0.00 39.78 38.71 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.75 -1.83 0.00 0.00 177.26 174.68 1xsa s LYS 92 N 0.00 1.89 0.00 3.52 2.47 0.17 -5.00 119.74 122.80 1xsa s LYS 92 Ca 0.00 -2.51 0.00 0.00 -1.56 0.00 0.00 55.97 51.90 1xsa s LYS 92 Cb 0.00 -3.28 0.00 0.00 -1.46 0.00 0.00 37.83 33.09 1xsa s LYS 92 CO 0.00 -1.09 0.65 -2.30 0.16 0.00 0.00 175.35 172.77 1xsa n PRO 93 N 3.27 0.00 -0.95 4.03 -0.02 -1.25 -4.12 135.00 135.96 1xsa n PRO 93 Ca 0.05 0.45 0.08 0.00 -2.02 0.00 0.00 63.50 62.07 1xsa n PRO 93 Cb 0.33 -1.15 -0.04 0.00 -0.02 0.00 0.00 33.50 32.62 1xsa n PRO 93 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1xsa n LYS 94 N -1.35 -1.52 -4.44 -0.52 4.76 -1.26 -3.79 118.16 110.04 1xsa n LYS 94 Ca 0.00 1.19 -0.31 0.00 -2.87 0.00 0.00 58.31 56.32 1xsa n LYS 94 Cb 0.00 -2.07 -0.11 0.00 -1.84 0.00 0.00 35.03 31.02 1xsa n LYS 94 CO 0.00 0.00 0.00 0.99 -1.37 0.00 0.00 177.40 177.02 1xsa s THR 95 N -3.88 3.48 -0.02 -0.18 2.01 0.27 -4.20 115.64 113.11 1xsa s THR 95 Ca 0.00 -0.93 0.01 0.00 0.31 0.00 0.00 61.69 61.08 1xsa s THR 95 Cb 0.00 -2.53 0.01 0.00 0.01 0.00 0.00 72.50 69.99 1xsa s THR 95 CO 0.00 0.33 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.52 1xsa s VAL 96 N -1.04 0.43 -0.08 3.82 1.01 0.81 0.38 120.40 125.73 1xsa s VAL 96 Ca 0.18 -0.14 0.00 0.00 0.00 0.00 0.00 61.98 62.02 1xsa s VAL 96 Cb -0.11 -0.42 -0.03 0.00 0.00 0.00 0.00 36.38 35.82 1xsa s VAL 96 CO 0.09 0.16 -0.06 -0.63 0.00 0.00 0.00 175.10 174.66 1xsa s ILE 97 N 0.44 3.74 -0.10 2.22 1.01 0.12 1.09 121.20 129.73 1xsa s ILE 97 Ca -0.05 -0.46 0.03 0.00 0.00 0.00 0.00 60.65 60.17 1xsa s ILE 97 Cb -0.09 -2.54 0.00 0.00 0.01 0.00 0.00 42.46 39.84 1xsa s ILE 97 CO -0.00 0.59 -0.21 -0.31 0.00 0.00 0.00 174.94 175.00 1xsa s TYR 98 N -0.66 2.31 0.19 3.97 1.51 -1.06 0.16 117.35 123.77 1xsa s TYR 98 Ca 0.10 -0.96 0.10 0.00 -1.01 0.00 0.00 57.07 55.29 1xsa s TYR 98 Cb -0.11 -1.57 -0.04 0.00 -0.11 0.00 0.00 41.96 40.12 1xsa s TYR 98 CO 0.02 -0.41 -0.13 -1.58 -1.11 0.00 0.00 175.55 172.34 1xsa s TRP 99 N 0.49 2.55 0.08 2.71 0.51 -0.89 -3.87 118.94 120.52 1xsa s TRP 99 Ca -0.16 -0.25 -0.25 0.00 -2.12 0.00 0.00 56.10 53.31 1xsa s TRP 99 Cb -0.17 -1.24 -0.06 0.00 -0.81 0.00 0.00 33.47 31.18 1xsa s TRP 99 CO 0.06 0.52 0.78 -0.51 -0.51 0.00 0.00 176.95 177.29 1xsa s LEU 100 N -2.84 4.49 -0.03 2.99 1.43 -1.25 0.35 118.68 123.82 1xsa s LEU 100 Ca 0.24 1.53 -0.04 0.00 -1.03 0.00 0.00 54.13 54.83 1xsa s LEU 100 Cb -0.08 -3.27 0.01 0.00 0.03 0.00 0.00 46.19 42.87 1xsa s LEU 100 CO 0.14 0.07 0.11 0.00 0.23 0.00 0.00 176.35 176.90 1xsa s ALA 101 N -0.37 -0.27 -0.06 4.21 0.00 -0.71 -1.36 121.76 123.20 1xsa s ALA 101 Ca 0.38 0.17 0.04 0.00 0.00 0.00 0.00 51.96 52.55 1xsa s ALA 101 Cb -0.21 -0.11 -0.00 0.00 0.00 0.00 0.00 23.12 22.80 1xsa s ALA 101 CO 0.24 -0.09 -0.20 -2.00 0.00 0.00 0.00 175.76 173.71 1xsa s GLU 102 N -0.34 2.26 -0.43 0.00 2.12 -1.02 -2.05 118.70 119.24 1xsa s GLU 102 Ca -0.04 -0.71 -0.26 0.00 0.36 0.00 0.00 54.97 54.32 1xsa s GLU 102 Cb -0.03 -1.85 0.02 0.00 0.26 0.00 0.00 34.13 32.53 1xsa s GLU 102 CO 0.00 0.22 0.94 0.14 -0.54 0.00 0.00 175.26 176.03 1xsa s VAL 103 N 0.17 4.49 -1.28 3.70 -7.23 -1.21 -1.61 120.40 117.43 1xsa s VAL 103 Ca -0.09 0.93 0.15 0.00 -1.81 0.00 0.00 61.98 61.16 1xsa s VAL 103 Cb -0.14 -4.41 0.22 0.00 0.56 0.00 0.00 36.38 32.60 1xsa s VAL 103 CO 0.05 -0.75 1.45 2.29 -0.31 0.00 0.00 175.10 177.82 1xsa n LYS 104 N 7.09 0.15 -3.36 4.82 2.85 -0.44 -4.12 118.16 125.15 1xsa n LYS 104 Ca 0.07 0.18 -0.46 0.00 -1.05 0.00 0.00 58.31 57.05 1xsa n LYS 104 Cb 0.48 -1.50 -0.04 0.00 -0.65 0.00 0.00 35.03 33.32 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 -2.72 6.35 0.58 -5.58 1.01 -1.26 -4.89 116.67 110.17 1xsa s ASP 105 Ca 0.12 -2.23 0.28 0.00 0.71 0.00 0.00 52.55 51.42 1xsa s ASP 105 Cb 0.10 -2.18 1.65 0.00 1.01 0.00 0.00 42.92 43.51 1xsa s ASP 105 CO 0.25 -0.70 2.13 0.22 0.21 0.00 0.00 175.17 177.28 1xsa h TYR 106 N 8.29 0.00 -0.53 4.23 5.03 -1.98 0.23 116.97 132.25 1xsa h TYR 106 Ca -0.11 0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.20 1xsa h TYR 106 Cb 1.07 0.00 0.00 0.00 1.55 0.00 0.00 36.73 39.35 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 -3.90 5.22 -4.41 -2.11 3.85 -1.26 -5.01 116.55 108.92 1xsa n ASP 107 Ca 0.01 -2.86 -0.45 0.00 -0.71 0.00 0.00 54.79 50.78 1xsa n ASP 107 Cb 0.27 -0.64 -0.01 0.00 -1.35 0.00 0.00 41.12 39.38 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 0.49 1.64 -3.34 2.12 3.14 0.82 -4.86 118.33 118.34 1xsa n VAL 108 Ca 0.26 -0.50 -0.44 0.00 -2.96 0.00 0.00 64.34 60.71 1xsa n VAL 108 Cb 1.09 -0.25 -0.08 0.00 -1.06 0.00 0.00 33.84 33.54 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 3.04 -0.98 1.45 2.56 -1.26 -4.99 118.70 117.33 1xsa s GLU 109 Ca 0.62 -1.01 -0.24 0.00 0.00 0.00 0.00 54.97 54.34 1xsa s GLU 109 Cb -0.77 -4.04 -0.01 0.00 2.00 0.00 0.00 34.13 31.31 1xsa s GLU 109 CO 0.59 -0.95 1.77 0.42 -0.56 0.00 0.00 175.26 176.52 1xsa s ILE 110 N 1.98 3.65 -0.23 -3.70 -1.09 -1.26 -4.53 121.20 116.02 1xsa s ILE 110 Ca 0.09 -0.60 -0.26 0.00 -2.23 0.00 0.00 60.65 57.64 1xsa s ILE 110 Cb -0.20 -4.46 -0.00 0.00 -1.58 0.00 0.00 42.46 36.22 1xsa s ILE 110 CO 0.10 -1.34 0.91 -0.13 -1.23 0.00 0.00 174.94 173.25 1xsa s ARG 111 N 6.16 4.23 -0.48 2.79 0.52 0.86 -4.75 118.95 128.28 1xsa s ARG 111 Ca 0.61 1.11 -0.19 0.00 -0.52 0.00 0.00 55.73 56.74 1xsa s ARG 111 Cb -0.04 -3.63 0.05 0.00 0.52 0.00 0.00 34.95 31.85 1xsa s ARG 111 CO -0.03 -0.53 0.58 -0.51 0.02 0.00 0.00 175.30 174.83 1xsa s LEU 112 N 2.87 4.92 1.08 2.53 1.43 -1.22 0.70 118.68 131.00 1xsa s LEU 112 Ca 0.39 -0.81 -0.12 0.00 -1.03 0.00 0.00 54.13 52.55 1xsa s LEU 112 Cb -0.15 -2.46 0.24 0.00 0.03 0.00 0.00 46.19 43.84 1xsa s LEU 112 CO 0.08 -0.80 1.06 -0.44 0.23 0.00 0.00 176.35 176.47 1xsa s SER 113 N 2.41 1.75 -0.34 2.29 0.01 -0.80 -4.62 113.70 114.40 1xsa s SER 113 Ca 0.15 1.45 -0.17 0.00 1.31 0.00 0.00 55.95 58.69 1xsa s SER 113 Cb -0.18 -2.17 -0.18 0.00 0.21 0.00 0.00 66.02 63.70 1xsa s SER 113 CO 0.13 -3.71 1.42 0.00 0.41 0.00 0.00 173.24 171.49 1xsa n HIS 114 N -4.59 0.28 0.00 2.43 1.44 -1.26 -2.45 115.22 111.07 1xsa n HIS 114 Ca 0.04 -0.19 0.00 0.00 -2.01 0.00 0.00 57.72 55.56 1xsa n HIS 114 Cb 0.55 -1.21 0.00 0.00 0.12 0.00 0.00 29.99 29.45 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 6.43 0.00 -4.58 -1.40 1.02 -1.26 -5.13 120.64 115.72 1xsa n GLU 115 Ca 0.26 0.00 -0.23 0.00 -0.02 0.00 0.00 57.16 57.17 1xsa n GLU 115 Cb 0.42 0.00 -0.14 0.00 -0.02 0.00 0.00 31.44 31.70 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 -0.96 1.40 -0.01 -0.32 3.76 -1.03 -4.36 115.29 113.77 1xsa s HIS 116 Ca 0.00 -0.31 0.01 0.00 -0.15 0.00 0.00 55.06 54.61 1xsa s HIS 116 Cb 0.00 -0.86 0.02 0.00 1.11 0.00 0.00 32.58 32.85 1xsa s HIS 116 CO 0.00 0.02 0.93 1.04 -0.85 0.00 0.00 174.74 175.88 1xsa n GLN 117 N 2.27 2.36 -3.78 1.40 6.02 -1.21 -4.58 117.38 119.87 1xsa n GLN 117 Ca -0.16 -1.41 -0.13 0.00 -0.01 0.00 0.00 57.00 55.30 1xsa n GLN 117 Cb 0.54 -0.95 -0.13 0.00 1.02 0.00 0.00 30.24 30.72 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1xsa s ALA 118 N -0.95 -0.35 -0.18 -1.58 0.00 -1.16 -4.97 121.76 112.56 1xsa s ALA 118 Ca 0.02 0.59 -0.11 0.00 0.00 0.00 0.00 51.96 52.46 1xsa s ALA 118 Cb 0.02 -0.37 0.06 0.00 0.00 0.00 0.00 23.12 22.83 1xsa s ALA 118 CO 0.00 -0.12 0.45 1.52 0.00 0.00 0.00 175.76 177.61 1xsa s TYR 119 N 0.65 -0.64 0.04 0.00 1.13 -1.26 -0.81 117.35 116.46 1xsa s TYR 119 Ca -0.05 1.38 0.01 0.00 -1.41 0.00 0.00 57.07 57.01 1xsa s TYR 119 Cb -0.06 0.30 -0.03 0.00 -1.10 0.00 0.00 41.96 41.07 1xsa s TYR 119 CO -0.03 -0.35 -0.06 1.03 -2.51 0.00 0.00 175.55 173.63 1xsa s ARG 120 N 1.25 0.49 -0.42 -3.49 0.52 -1.05 -4.98 118.95 111.28 1xsa s ARG 120 Ca -0.08 -0.79 -0.12 0.00 -0.52 0.00 0.00 55.73 54.22 1xsa s ARG 120 Cb -0.07 -0.13 0.05 0.00 0.52 0.00 0.00 34.95 35.32 1xsa s ARG 120 CO -0.12 0.01 0.28 -1.58 0.02 0.00 0.00 175.30 173.91 1xsa s TRP 121 N -1.73 3.27 0.40 -0.53 0.52 -1.26 -2.72 118.94 116.88 1xsa s TRP 121 Ca -0.09 -1.06 0.03 0.00 0.02 0.00 0.00 56.10 55.01 1xsa s TRP 121 Cb -0.08 -2.80 -0.04 0.00 -1.15 0.00 0.00 33.47 29.41 1xsa s TRP 121 CO -0.01 -0.74 0.08 -0.51 0.02 0.00 0.00 176.95 175.80 1xsa s LEU 122 N 1.56 2.12 0.00 2.99 1.43 -0.14 -4.81 118.68 121.83 1xsa s LEU 122 Ca 0.03 -1.57 -0.10 0.00 -1.03 0.00 0.00 54.13 51.46 1xsa s LEU 122 Cb -0.22 -0.31 0.19 0.00 0.03 0.00 0.00 46.19 45.88 1xsa s LEU 122 CO 0.06 -0.80 1.14 0.61 0.23 0.00 0.00 176.35 177.59 1xsa n GLY 123 N -0.89 -0.78 0.08 -3.19 0.00 -1.26 0.37 105.19 99.50 1xsa n GLY 123 Ca -0.07 -1.81 -0.11 0.00 0.00 0.00 0.00 46.02 44.03 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 -0.10 -0.11 0.99 5.85 -1.86 0.43 115.31 120.51 1xsa h LEU 124 Ca -0.37 0.02 0.02 0.00 0.84 0.00 0.00 57.88 58.39 1xsa h LEU 124 Cb 1.12 0.05 -0.02 0.00 0.37 0.00 0.00 40.66 42.19 1xsa h LEU 124 CO 0.30 -0.04 0.01 1.05 -0.34 0.00 0.00 178.44 179.42 1xsa h GLU 125 N -0.03 0.05 -0.60 1.25 4.11 -1.97 0.97 114.58 118.37 1xsa h GLU 125 Ca 0.03 -0.00 -0.09 0.00 0.07 0.00 0.00 59.36 59.37 1xsa h GLU 125 Cb 0.08 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.29 1xsa h GLU 125 CO -0.07 0.04 0.04 1.49 0.07 0.00 0.00 179.01 180.57 1xsa h GLU 126 N 0.05 1.02 -0.04 1.06 4.81 -1.89 -1.84 114.58 117.76 1xsa h GLU 126 Ca 0.05 -0.29 -0.07 0.00 -0.13 0.00 0.00 59.36 58.91 1xsa h GLU 126 Cb 0.05 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.31 1xsa h GLU 126 CO -0.08 0.98 -0.33 0.00 -0.73 0.00 0.00 179.01 178.85 1xsa h ALA 127 N 1.09 1.39 -0.53 2.92 0.00 0.48 -2.83 119.26 121.78 1xsa h ALA 127 Ca 0.18 -0.31 -0.08 0.00 0.00 0.00 0.00 54.91 54.70 1xsa h ALA 127 Cb 0.49 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 1xsa h ALA 127 CO 0.02 0.45 0.03 0.00 0.00 0.00 0.00 179.25 179.75 1xsa h GLN 129 N 0.80 0.07 -0.73 0.00 -0.00 -1.23 -1.78 115.11 112.23 1xsa h GLN 129 Ca 0.16 -0.03 0.02 0.00 -0.00 0.00 0.00 58.65 58.80 1xsa h GLN 129 Cb 0.48 -0.00 -0.04 0.00 -0.00 0.00 0.00 27.48 27.92 1xsa h GLN 129 CO 0.02 0.44 0.47 -0.07 -0.00 0.00 0.00 178.83 179.68 1xsa h LEU 130 N -0.30 0.79 -0.14 0.06 3.38 -1.49 -2.57 115.31 115.04 1xsa h LEU 130 Ca 0.01 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1xsa h LEU 130 Cb 0.41 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.97 1xsa h LEU 130 CO 0.00 0.56 0.06 0.00 0.09 0.00 0.00 178.44 179.15 1xsa h ALA 131 N 1.29 0.18 0.00 1.53 0.00 -1.14 -3.36 119.26 117.75 1xsa h ALA 131 Ca 0.28 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.11 1xsa h ALA 131 Cb -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.70 1xsa h ALA 131 CO -0.09 -0.26 0.00 0.00 0.00 0.00 0.00 179.25 178.91 1xsa n GLN 132 N -4.91 0.00 -3.82 0.00 10.64 -0.67 -4.89 117.38 113.73 1xsa n GLN 132 Ca -0.05 0.00 -0.37 0.00 -1.83 0.00 0.00 57.00 54.75 1xsa n GLN 132 Cb 0.10 -4.27 -0.06 0.00 -0.86 0.00 0.00 30.24 25.14 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 -0.98 3.58 0.15 2.61 0.08 -1.26 -4.99 117.98 117.17 1xsa s PHE 133 Ca 0.00 0.54 -0.15 0.00 0.12 0.00 0.00 56.93 57.44 1xsa s PHE 133 Cb 0.00 -2.01 0.03 0.00 -0.57 0.00 0.00 43.02 40.47 1xsa s PHE 133 CO 0.00 0.66 1.76 0.87 -0.10 0.00 0.00 175.22 178.42 1xsa h LYS 134 N 5.21 0.64 -0.19 0.44 1.57 -1.97 0.33 116.57 122.60 1xsa h LYS 134 Ca -0.53 -0.07 -0.01 0.00 -1.87 0.00 0.00 60.65 58.17 1xsa h LYS 134 Cb 1.22 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 33.39 1xsa h LYS 134 CO 0.61 0.50 0.06 0.93 -0.57 0.00 0.00 179.45 180.98 1xsa h GLU 135 N 0.60 0.29 -0.38 3.15 3.07 -1.94 0.22 114.58 119.59 1xsa h GLU 135 Ca 0.16 -0.06 -0.01 0.00 -0.50 0.00 0.00 59.36 58.95 1xsa h GLU 135 Cb 0.05 -0.04 -0.02 0.00 -0.84 0.00 0.00 28.75 27.89 1xsa h GLU 135 CO -0.03 0.38 0.20 0.52 -1.40 0.00 0.00 179.01 178.69 1xsa h MET 136 N 0.14 0.54 -0.38 2.33 2.86 -1.89 3.44 114.93 121.96 1xsa h MET 136 Ca 0.06 -0.07 0.03 0.00 -2.06 0.00 0.00 59.70 57.66 1xsa h MET 136 Cb 0.21 -0.10 -0.03 0.00 0.06 0.00 0.00 31.60 31.74 1xsa h MET 136 CO -0.00 0.45 0.19 -0.22 1.06 0.00 0.00 176.91 178.40 1xsa h LYS 137 N 0.48 0.39 -0.06 1.72 3.64 -0.13 0.64 116.57 123.24 1xsa h LYS 137 Ca 0.13 -0.02 -0.08 0.00 -1.27 0.00 0.00 60.65 59.41 1xsa h LYS 137 Cb 0.08 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 31.82 1xsa h LYS 137 CO -0.02 0.26 -0.27 0.00 -2.27 0.00 0.00 179.45 177.15 1xsa h ALA 138 N 1.19 0.12 -0.93 5.00 0.00 -0.02 0.10 119.26 124.73 1xsa h ALA 138 Ca 0.16 -0.42 0.08 0.00 0.00 0.00 0.00 54.91 54.73 1xsa h ALA 138 Cb 0.06 -0.01 -0.07 0.00 0.00 0.00 0.00 17.79 17.77 1xsa h ALA 138 CO -0.11 0.14 0.58 0.00 0.00 0.00 0.00 179.25 179.86 1xsa h ALA 139 N 0.43 1.31 -0.47 0.00 0.00 0.67 2.49 119.26 123.69 1xsa h ALA 139 Ca -0.02 -0.00 -0.14 0.00 0.00 0.00 0.00 54.91 54.76 1xsa h ALA 139 Cb 0.91 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.46 1xsa h ALA 139 CO 0.06 0.29 -0.24 -0.07 0.00 0.00 0.00 179.25 179.29 1xsa h LEU 140 N 1.01 1.02 -0.01 0.00 3.38 0.34 0.40 115.31 121.45 1xsa h LEU 140 Ca 0.42 -0.40 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 1xsa h LEU 140 Cb 0.26 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 40.73 1xsa h LEU 140 CO -0.20 1.20 -0.04 -0.61 0.09 0.00 0.00 178.44 178.87 1xsa h GLN 141 N 0.84 0.05 -0.43 1.13 4.15 0.15 -0.97 115.11 120.04 1xsa h GLN 141 Ca 0.10 -0.04 -0.08 0.00 0.77 0.00 0.00 58.65 59.41 1xsa h GLN 141 Cb 0.82 0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.50 1xsa h GLN 141 CO 0.07 0.66 -0.06 0.93 -1.93 0.00 0.00 178.83 178.51 1xsa h GLU 142 N -0.55 0.72 -0.72 1.69 5.08 0.42 -1.49 114.58 119.73 1xsa h GLU 142 Ca -0.00 -0.21 -0.02 0.00 -1.00 0.00 0.00 59.36 58.12 1xsa h GLU 142 Cb 0.66 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.80 1xsa h GLU 142 CO 0.01 0.78 0.35 0.78 -1.00 0.00 0.00 179.01 179.93 1xsa h GLY 143 N 0.96 1.10 1.18 -3.84 0.00 -0.19 -1.68 103.07 100.60 1xsa h GLY 143 Ca 0.12 -0.54 -0.01 0.00 0.00 0.00 0.00 47.33 46.90 1xsa h GLY 143 CO 0.03 0.52 0.43 0.45 0.00 0.00 0.00 176.54 177.96 1xsa h HIS 144 N 1.00 1.06 -0.47 5.60 3.86 -0.52 -2.37 115.15 123.31 1xsa h HIS 144 Ca 0.25 -0.02 0.05 0.00 -1.16 0.00 0.00 60.37 59.49 1xsa h HIS 144 Cb 0.11 -0.34 -0.05 0.00 1.06 0.00 0.00 27.41 28.19 1xsa h HIS 144 CO 0.01 0.73 0.21 0.37 0.86 0.00 0.00 177.93 180.11 1xsa h GLN 145 N 1.09 0.40 -0.25 2.45 5.75 -0.35 -1.17 115.11 123.03 1xsa h GLN 145 Ca 0.28 -0.02 -0.00 0.00 -0.15 0.00 0.00 58.65 58.75 1xsa h GLN 145 Cb 0.02 -0.09 -0.01 0.00 1.07 0.00 0.00 27.48 28.46 1xsa h GLN 145 CO -0.05 0.27 0.14 0.35 -2.65 0.00 0.00 178.83 176.89 1xsa h PHE 146 N 0.42 0.34 -0.97 3.99 3.04 -1.09 -2.23 116.94 120.45 1xsa h PHE 146 Ca 0.21 -0.01 0.13 0.00 3.98 0.00 0.00 57.97 62.29 1xsa h PHE 146 Cb 0.16 -0.11 -0.09 0.00 2.56 0.00 0.00 35.95 38.47 1xsa h PHE 146 CO -0.12 0.28 0.59 -0.07 -2.02 0.00 0.00 178.31 176.97 1xsa h LEU 147 N 0.30 0.84 -2.19 0.59 3.38 -0.95 0.75 115.31 118.03 1xsa h LEU 147 Ca 0.09 0.06 0.02 0.00 0.09 0.00 0.00 57.88 58.13 1xsa h LEU 147 Cb 0.05 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 40.70 1xsa h LEU 147 CO -0.01 0.42 0.05 0.00 0.09 0.00 0.00 178.44 178.98 1xsa n SER 149 N -4.21 0.40 -0.17 0.00 7.64 0.26 -4.21 113.62 113.31 1xsa n SER 149 Ca -0.02 -0.41 0.00 0.00 1.01 0.00 0.00 58.87 59.45 1xsa n SER 149 Cb 0.14 -0.10 0.00 0.00 -1.01 0.00 0.00 64.21 63.24 1xsa n SER 149 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 1xsa n ILE 150 N -1.07 0.00 0.50 0.44 5.41 0.98 -4.91 119.36 120.71 1xsa n ILE 150 Ca 0.13 0.00 0.03 0.00 1.00 0.00 0.00 62.75 63.91 1xsa n ILE 150 Cb 0.29 0.00 0.15 0.00 -0.71 0.00 0.00 39.64 39.36 1xsa n ILE 150 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 176.55 174.71 1xsa n GLU 151 N 0.00 2.27 -0.12 0.38 0.28 -1.26 -4.01 120.64 118.18 1xsa n GLU 151 Ca 0.00 -1.15 -0.13 0.00 -0.16 0.00 0.00 57.16 55.72 1xsa n GLU 151 Cb 0.00 -1.64 -0.02 0.00 1.43 0.00 0.00 31.44 31.20 1xsa n GLU 151 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1xsa h ALA 152 N 2.97 0.54 -0.02 -1.84 0.00 -1.82 -3.52 119.26 115.57 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 0.88 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.55 1xsa h ALA 152 CO 0.14 0.58 0.00 1.28 0.00 0.00 0.00 179.25 181.25