#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s1j s GLU 8 N 0.00 1.87 -0.04 -1.58 -1.05 -1.26 -4.60 118.70 112.03 1s1j s GLU 8 Ca 0.00 -1.09 -0.30 0.00 -0.15 0.00 0.00 54.97 53.43 1s1j s GLU 8 Cb 0.00 0.61 0.11 0.00 -0.44 0.00 0.00 34.13 34.41 1s1j s GLU 8 CO 0.00 -0.86 1.02 0.00 0.95 0.00 0.00 175.26 176.38 1s1j s ALA 9 N -3.61 -1.91 -0.20 -0.84 0.00 -0.35 -4.99 121.76 109.86 1s1j s ALA 9 Ca 0.12 1.07 -0.01 0.00 0.00 0.00 0.00 51.96 53.14 1s1j s ALA 9 Cb -0.06 0.28 0.01 0.00 0.00 0.00 0.00 23.12 23.35 1s1j s ALA 9 CO 0.08 -0.73 -0.12 0.08 0.00 0.00 0.00 175.76 175.07 1s1j s VAL 10 N -2.88 2.65 -0.23 0.00 1.01 -1.26 -0.76 120.40 118.94 1s1j s VAL 10 Ca 0.08 -0.78 -0.24 0.00 0.00 0.00 0.00 61.98 61.04 1s1j s VAL 10 Cb -0.01 -2.18 -0.01 0.00 0.00 0.00 0.00 36.38 34.18 1s1j s VAL 10 CO -0.06 0.46 0.80 -0.63 0.00 0.00 0.00 175.10 175.67 1s1j s ILE 11 N 1.37 4.87 -0.06 2.22 -1.09 0.56 -4.89 121.20 124.19 1s1j s ILE 11 Ca 0.05 1.52 0.04 0.00 -2.23 0.00 0.00 60.65 60.02 1s1j s ILE 11 Cb -0.14 -4.09 0.00 0.00 -1.58 0.00 0.00 42.46 36.65 1s1j s ILE 11 CO -0.08 -0.04 -0.16 -0.63 -1.23 0.00 0.00 174.94 172.80 1s1j s ILE 12 N 2.64 1.40 0.09 2.92 1.01 -1.26 -0.75 121.20 127.26 1s1j s ILE 12 Ca 0.34 -0.67 -0.02 0.00 0.00 0.00 0.00 60.65 60.30 1s1j s ILE 12 Cb -0.16 -1.23 -0.04 0.00 0.01 0.00 0.00 42.46 41.05 1s1j s ILE 12 CO 0.08 0.41 0.03 0.00 0.00 0.00 0.00 174.94 175.46 1s1j s MET 13 N 0.26 0.79 0.14 2.79 0.23 -0.50 -2.67 119.30 120.34 1s1j s MET 13 Ca -0.09 -1.32 0.05 0.00 -1.03 0.00 0.00 55.69 53.30 1s1j s MET 13 Cb -0.13 0.24 -0.04 0.00 -1.53 0.00 0.00 34.83 33.36 1s1j s MET 13 CO 0.03 -0.20 -0.11 -0.80 -2.03 0.00 0.00 175.02 171.92 1s1j s ASN 14 N -2.98 1.76 -0.28 -1.18 0.01 0.97 -1.01 114.94 112.23 1s1j s ASN 14 Ca 0.16 -0.95 0.01 0.00 -0.71 0.00 0.00 52.86 51.36 1s1j s ASN 14 Cb 0.07 -0.01 0.08 0.00 0.41 0.00 0.00 41.25 41.80 1s1j s ASN 14 CO -0.04 -0.30 0.00 -0.69 -1.51 0.00 0.00 177.10 174.57 1s1j s VAL 15 N -3.04 1.57 0.30 1.60 1.01 -0.84 -0.22 120.40 120.78 1s1j s VAL 15 Ca 0.14 -1.53 0.09 0.00 0.00 0.00 0.00 61.98 60.68 1s1j s VAL 15 Cb 0.01 -1.98 -0.05 0.00 0.00 0.00 0.00 36.38 34.36 1s1j s VAL 15 CO 0.01 -0.34 0.01 0.00 0.00 0.00 0.00 175.10 174.77 1s1j s ALA 16 N 1.32 3.20 0.53 5.51 0.00 -0.24 -1.25 121.76 130.83 1s1j s ALA 16 Ca 0.02 -1.78 -0.12 0.00 0.00 0.00 0.00 51.96 50.07 1s1j s ALA 16 Cb -0.19 -0.62 -0.06 0.00 0.00 0.00 0.00 23.12 22.26 1s1j s ALA 16 CO -0.11 0.17 0.95 0.00 0.00 0.00 0.00 175.76 176.77 1s1j s ALA 17 N -2.41 3.16 0.58 0.00 0.00 -0.56 0.33 121.76 122.86 1s1j s ALA 17 Ca 0.33 -0.05 -0.20 0.00 0.00 0.00 0.00 51.96 52.04 1s1j s ALA 17 Cb -0.04 -2.98 -0.04 0.00 0.00 0.00 0.00 23.12 20.06 1s1j s ALA 17 CO 0.20 -0.38 1.29 -1.01 0.00 0.00 0.00 175.76 175.86 1s1j s HIS 18 N -2.80 2.28 0.26 0.00 0.09 -1.26 -4.81 115.29 109.05 1s1j s HIS 18 Ca 0.55 1.45 -0.29 0.00 -0.00 0.00 0.00 55.06 56.76 1s1j s HIS 18 Cb -0.10 -3.67 -0.14 0.00 -0.00 0.00 0.00 32.58 28.66 1s1j s HIS 18 CO 0.41 -2.68 1.13 1.58 -0.00 0.00 0.00 174.74 175.19 1s1j n HIS 19 N -1.38 1.53 -1.40 1.40 -0.00 -1.26 -1.51 115.22 112.60 1s1j n HIS 19 Ca 0.13 0.64 -0.01 0.00 0.46 0.00 0.00 57.72 58.93 1s1j n HIS 19 Cb 0.47 -2.31 -0.00 0.00 -0.12 0.00 0.00 29.99 28.03 1s1j n HIS 19 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1s1j n GLY 20 N 1.47 0.42 3.68 1.57 0.00 -1.26 -5.02 105.19 106.05 1s1j n GLY 20 Ca 0.10 -0.96 -0.08 0.00 0.00 0.00 0.00 46.02 45.08 1s1j n GLY 20 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1s1j s SER 21 N -2.97 -0.24 0.03 1.61 0.15 -0.57 -5.18 113.70 106.54 1s1j s SER 21 Ca 0.00 -0.62 0.02 0.00 0.70 0.00 0.00 55.95 56.05 1s1j s SER 21 Cb 0.00 0.65 -0.02 0.00 -1.71 0.00 0.00 66.02 64.94 1s1j s SER 21 CO 0.00 -1.20 -0.07 -1.61 1.20 0.00 0.00 173.24 171.56 1s1j s GLU 22 N -3.92 0.49 0.42 5.44 2.02 -1.26 -4.58 118.70 117.30 1s1j s GLU 22 Ca 0.13 -0.66 -0.24 0.00 0.02 0.00 0.00 54.97 54.22 1s1j s GLU 22 Cb -0.03 -0.27 -0.08 0.00 0.10 0.00 0.00 34.13 33.85 1s1j s GLU 22 CO 0.04 0.05 1.09 -0.51 0.02 0.00 0.00 175.26 175.95 1s1j s LEU 23 N -1.37 4.10 -0.18 1.80 1.43 -0.22 -4.81 118.68 119.43 1s1j s LEU 23 Ca -0.09 2.14 -0.29 0.00 -1.03 0.00 0.00 54.13 54.86 1s1j s LEU 23 Cb -0.09 -4.19 -0.02 0.00 0.03 0.00 0.00 46.19 41.92 1s1j s LEU 23 CO 0.00 -0.64 1.37 0.21 0.23 0.00 0.00 176.35 177.52 1s1j s ASN 24 N -1.47 6.79 0.13 2.29 3.84 -1.26 -2.50 114.94 122.76 1s1j s ASN 24 Ca 0.60 1.68 -0.30 0.00 0.21 0.00 0.00 52.86 55.04 1s1j s ASN 24 Cb -0.25 -2.54 -0.07 0.00 -0.55 0.00 0.00 41.25 37.85 1s1j s ASN 24 CO 0.30 -0.90 1.57 1.23 -2.79 0.00 0.00 177.10 176.52 1s1j h GLY 25 N 10.22 -0.80 0.73 1.21 0.00 -0.29 0.26 103.07 114.39 1s1j h GLY 25 Ca -0.29 0.57 0.04 0.00 0.00 0.00 0.00 47.33 47.66 1s1j h GLY 25 CO 0.98 -0.21 0.23 -2.09 0.00 0.00 0.00 176.54 175.45 1s1j h GLU 26 N -0.50 0.44 -0.74 4.80 4.81 -1.77 -0.92 114.58 120.70 1s1j h GLU 26 Ca 0.07 -0.03 -0.05 0.00 -0.13 0.00 0.00 59.36 59.23 1s1j h GLU 26 Cb 0.64 -0.10 -0.03 0.00 0.63 0.00 0.00 28.75 29.89 1s1j h GLU 26 CO -0.43 0.29 0.29 1.25 -0.73 0.00 0.00 179.01 179.68 1s1j h LEU 27 N 0.45 1.02 0.08 1.64 5.85 -1.89 -2.54 115.31 119.94 1s1j h LEU 27 Ca 0.21 -0.16 -0.00 0.00 0.84 0.00 0.00 57.88 58.77 1s1j h LEU 27 Cb 0.13 -0.27 0.00 0.00 0.37 0.00 0.00 40.66 40.90 1s1j h LEU 27 CO -0.16 0.92 -0.04 0.25 -0.34 0.00 0.00 178.44 179.07 1s1j h LEU 28 N 1.08 -0.10 -1.58 2.25 5.85 -0.17 -1.69 115.31 120.96 1s1j h LEU 28 Ca 0.25 -0.01 0.04 0.00 0.84 0.00 0.00 57.88 58.99 1s1j h LEU 28 Cb 0.22 0.02 -0.03 0.00 0.37 0.00 0.00 40.66 41.25 1s1j h LEU 28 CO -0.02 -0.05 0.34 -0.07 -0.34 0.00 0.00 178.44 178.29 1s1j h LEU 29 N -0.13 0.46 -0.16 2.25 3.38 -1.01 -0.14 115.31 119.96 1s1j h LEU 29 Ca -0.01 -0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.83 1s1j h LEU 29 Cb 0.10 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1s1j h LEU 29 CO 0.02 0.31 -0.37 0.78 0.09 0.00 0.00 178.44 179.27 1s1j h ASN 30 N 0.53 0.60 -0.64 -0.43 2.35 -1.17 -2.27 115.58 114.56 1s1j h ASN 30 Ca 0.21 -0.57 -0.08 0.00 -0.55 0.00 0.00 56.30 55.30 1s1j h ASN 30 Cb 0.16 -0.17 -0.02 0.00 0.05 0.00 0.00 38.32 38.33 1s1j h ASN 30 CO -0.05 1.06 0.07 0.77 -1.65 0.00 0.00 177.43 177.63 1s1j h SER 31 N 0.17 1.04 -0.87 5.81 4.64 -0.85 0.64 113.55 124.12 1s1j h SER 31 Ca -0.00 -0.27 0.03 0.00 -0.47 0.00 0.00 61.79 61.07 1s1j h SER 31 Cb 0.98 -0.28 -0.05 0.00 -0.31 0.00 0.00 62.40 62.74 1s1j h SER 31 CO 0.08 1.05 0.57 0.40 -0.87 0.00 0.00 176.83 178.06 1s1j h ILE 32 N 0.99 1.16 -0.27 0.95 2.04 -1.03 0.16 117.51 121.50 1s1j h ILE 32 Ca 0.19 -0.38 -0.04 0.00 1.00 0.00 0.00 64.86 65.62 1s1j h ILE 32 Cb 0.48 -0.05 -0.01 0.00 -0.74 0.00 0.00 36.82 36.49 1s1j h ILE 32 CO 0.02 0.20 -0.00 -0.61 0.00 0.00 0.00 178.15 177.76 1s1j h GLN 33 N 1.12 0.48 -0.03 2.37 4.15 -0.97 -2.61 115.11 119.62 1s1j h GLN 33 Ca 0.34 -0.15 -0.03 0.00 0.77 0.00 0.00 58.65 59.58 1s1j h GLN 33 Cb -0.03 -0.04 -0.01 0.00 0.21 0.00 0.00 27.48 27.61 1s1j h GLN 33 CO -0.11 0.64 -0.13 1.96 -1.93 0.00 0.00 178.83 179.26 1s1j h GLN 34 N 0.26 0.04 0.00 1.69 4.20 -0.31 -1.60 115.11 119.38 1s1j h GLN 34 Ca 0.08 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.78 1s1j h GLN 34 Cb 0.43 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.20 1s1j h GLN 34 CO 0.01 0.17 0.00 0.00 -0.67 0.00 0.00 178.83 178.35 1s1j n ALA 35 N -2.51 1.60 0.00 3.87 0.00 0.50 -4.86 120.51 119.10 1s1j n ALA 35 Ca -0.02 0.04 0.00 0.00 0.00 0.00 0.00 53.44 53.45 1s1j n ALA 35 Cb 0.21 -1.31 0.00 0.00 0.00 0.00 0.00 19.45 18.36 1s1j n ALA 35 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1s1j n GLY 36 N -0.14 0.71 3.81 0.00 0.00 -0.60 -4.96 105.19 104.01 1s1j n GLY 36 Ca 0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.71 1s1j n GLY 36 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1s1j s PHE 37 N -2.00 3.17 -0.07 1.61 0.40 -1.07 -4.55 117.98 115.47 1s1j s PHE 37 Ca 0.00 1.57 0.01 0.00 -0.60 0.00 0.00 56.93 57.91 1s1j s PHE 37 Cb 0.00 -2.94 0.02 0.00 0.51 0.00 0.00 43.02 40.61 1s1j s PHE 37 CO 0.00 -0.53 -0.09 -1.50 0.70 0.00 0.00 175.22 173.80 1s1j s ILE 38 N -2.19 0.93 0.24 0.64 1.10 0.18 -4.58 121.20 117.52 1s1j s ILE 38 Ca 0.64 -0.32 -0.30 0.00 -0.51 0.00 0.00 60.65 60.16 1s1j s ILE 38 Cb -0.13 -0.90 -0.10 0.00 0.15 0.00 0.00 42.46 41.48 1s1j s ILE 38 CO 0.21 0.32 1.46 0.12 -2.11 0.00 0.00 174.94 174.94 1s1j s PHE 39 N 1.03 3.00 0.00 3.50 2.19 -1.26 -1.72 117.98 124.72 1s1j s PHE 39 Ca -0.08 0.97 0.00 0.00 0.33 0.00 0.00 56.93 58.15 1s1j s PHE 39 Cb -0.15 -3.85 0.00 0.00 -1.31 0.00 0.00 43.02 37.72 1s1j s PHE 39 CO -0.00 -2.80 0.00 0.41 1.83 0.00 0.00 175.22 174.65 1s1j n GLY 40 N 2.35 2.05 3.49 13.12 0.00 -0.64 -4.95 105.19 120.60 1s1j n GLY 40 Ca 0.08 0.14 -0.58 0.00 0.00 0.00 0.00 46.02 45.66 1s1j n GLY 40 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1s1j n ASP 41 N 0.00 -0.16 -0.83 1.61 -0.08 -1.26 -1.24 116.55 114.59 1s1j n ASP 41 Ca 0.00 1.16 -0.11 0.00 -1.51 0.00 0.00 54.79 54.33 1s1j n ASP 41 Cb 0.00 -0.93 -0.05 0.00 2.34 0.00 0.00 41.12 42.49 1s1j n ASP 41 CO 0.00 0.00 0.00 0.23 0.12 0.00 0.00 177.20 177.55 1s1j n MET 42 N 1.44 -1.12 -3.09 -0.67 2.81 -1.26 -3.29 117.12 111.94 1s1j n MET 42 Ca 0.20 0.84 -0.20 0.00 -1.81 0.00 0.00 57.70 56.72 1s1j n MET 42 Cb 0.10 -4.94 0.04 0.00 -0.71 0.00 0.00 33.22 27.71 1s1j n MET 42 CO 0.00 0.00 0.00 0.09 1.51 0.00 0.00 175.97 177.57 1s1j n ASN 43 N -0.46 -5.75 -3.85 7.83 3.02 -0.37 -4.89 115.26 110.80 1s1j n ASN 43 Ca -0.11 -0.32 -0.19 0.00 -0.03 0.00 0.00 54.58 53.93 1s1j n ASN 43 Cb 0.45 -4.52 -0.09 0.00 -0.61 0.00 0.00 39.78 35.01 1s1j n ASN 43 CO 0.00 0.00 0.00 0.27 -2.62 0.00 0.00 177.26 174.91 1s1j s ILE 44 N -3.16 0.23 0.14 2.41 -4.36 -1.21 -2.10 121.20 113.14 1s1j s ILE 44 Ca 0.34 -2.00 -0.07 0.00 -0.26 0.00 0.00 60.65 58.66 1s1j s ILE 44 Cb -0.15 -2.49 -0.06 0.00 1.25 0.00 0.00 42.46 41.01 1s1j s ILE 44 CO 0.42 0.00 0.41 -0.31 0.24 0.00 0.00 174.94 175.70 1s1j s TYR 45 N -3.57 3.50 -0.01 1.37 1.51 -0.66 -1.62 117.35 117.87 1s1j s TYR 45 Ca 0.36 0.67 0.00 0.00 -1.01 0.00 0.00 57.07 57.10 1s1j s TYR 45 Cb 0.04 -2.09 0.00 0.00 -0.11 0.00 0.00 41.96 39.81 1s1j s TYR 45 CO 0.19 0.44 -0.01 -1.01 -1.11 0.00 0.00 175.55 174.05 1s1j s HIS 46 N -1.60 0.12 -0.38 2.71 3.76 -0.70 0.08 115.29 119.27 1s1j s HIS 46 Ca 0.39 -0.00 -0.14 0.00 -0.15 0.00 0.00 55.06 55.17 1s1j s HIS 46 Cb -0.13 -0.12 0.01 0.00 1.11 0.00 0.00 32.58 33.46 1s1j s HIS 46 CO 0.22 -0.02 0.26 0.50 -0.85 0.00 0.00 174.74 174.85 1s1j s ARG 47 N 0.18 3.11 0.72 1.40 6.06 -0.47 -0.65 118.95 129.29 1s1j s ARG 47 Ca -0.01 -0.92 -0.07 0.00 -2.50 0.00 0.00 55.73 52.23 1s1j s ARG 47 Cb -0.03 -3.88 0.06 0.00 0.06 0.00 0.00 34.95 31.16 1s1j s ARG 47 CO -0.01 -0.65 1.03 -1.01 -2.50 0.00 0.00 175.30 172.17 1s1j s HIS 48 N 1.67 2.92 -0.32 5.12 3.76 -1.26 -0.18 115.29 127.00 1s1j s HIS 48 Ca 0.05 0.48 -0.03 0.00 -0.15 0.00 0.00 55.06 55.41 1s1j s HIS 48 Cb -0.19 -3.23 0.09 0.00 1.11 0.00 0.00 32.58 30.36 1s1j s HIS 48 CO 0.09 -1.46 2.50 -0.11 -0.85 0.00 0.00 174.74 174.92 1s1j n LEU 49 N -2.97 6.27 -3.64 0.89 7.94 -0.97 -4.72 117.00 119.79 1s1j n LEU 49 Ca 0.08 -3.54 -0.03 0.00 -1.11 0.00 0.00 56.01 51.41 1s1j n LEU 49 Cb 0.61 -1.17 -0.06 0.00 0.53 0.00 0.00 43.42 43.32 1s1j n LEU 49 CO 0.53 1.47 1.12 -0.44 -1.11 0.00 0.00 177.39 178.96 1s1j s SER 50 N 0.56 -0.09 0.00 1.96 0.01 -1.23 -4.86 113.70 110.05 1s1j s SER 50 Ca 0.44 0.14 -0.04 0.00 1.31 0.00 0.00 55.95 57.81 1s1j s SER 50 Cb 0.29 0.13 -0.17 0.00 0.21 0.00 0.00 66.02 66.49 1s1j s SER 50 CO -0.09 -0.05 2.76 -0.81 0.41 0.00 0.00 173.24 175.46 1s1j n PRO 51 N 1.24 1.47 -0.07 12.44 -0.04 -1.26 -3.10 135.00 145.67 1s1j n PRO 51 Ca -0.07 -0.62 0.00 0.00 -0.04 0.00 0.00 63.50 62.77 1s1j n PRO 51 Cb 0.58 -1.69 0.00 0.00 -0.04 0.00 0.00 33.50 32.35 1s1j n PRO 51 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 1s1j n ASP 52 N 2.30 0.00 0.00 3.54 5.68 -1.26 -4.96 116.55 121.85 1s1j n ASP 52 Ca 0.26 -0.91 0.00 0.00 -0.50 0.00 0.00 54.79 53.64 1s1j n ASP 52 Cb 0.68 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.66 1s1j n ASP 52 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1s1j n GLY 53 N 0.00 0.40 3.78 6.12 0.00 -1.18 -4.99 105.19 109.33 1s1j n GLY 53 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 1s1j n GLY 53 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1s1j s SER 54 N -2.04 7.16 0.00 1.61 0.15 -1.26 -4.90 113.70 114.41 1s1j s SER 54 Ca 0.00 1.37 0.00 0.00 0.70 0.00 0.00 55.95 58.02 1s1j s SER 54 Cb 0.00 -2.41 0.00 0.00 -1.71 0.00 0.00 66.02 61.90 1s1j s SER 54 CO 0.00 0.19 0.00 0.61 1.20 0.00 0.00 173.24 175.24 1s1j n GLY 55 N 1.91 0.12 3.81 9.45 0.00 -1.26 -3.53 105.19 115.70 1s1j n GLY 55 Ca -0.07 -1.96 -0.29 0.00 0.00 0.00 0.00 46.02 43.69 1s1j n GLY 55 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1s1j s PRO 56 N -1.20 1.74 0.05 1.61 0.04 -1.26 -4.68 135.00 131.29 1s1j s PRO 56 Ca 0.00 0.46 -0.30 0.00 0.04 0.00 0.00 61.00 61.20 1s1j s PRO 56 Cb 0.00 -1.89 -0.04 0.00 0.04 0.00 0.00 34.50 32.60 1s1j s PRO 56 CO 0.00 -1.82 0.97 0.00 0.04 0.00 0.00 177.00 176.20 1s1j s ALA 57 N -3.24 3.20 0.01 8.56 0.00 -1.26 -2.30 121.76 126.72 1s1j s ALA 57 Ca 0.62 0.56 -0.11 0.00 0.00 0.00 0.00 51.96 53.02 1s1j s ALA 57 Cb -0.14 -3.32 -0.32 0.00 0.00 0.00 0.00 23.12 19.34 1s1j s ALA 57 CO 0.53 -0.15 0.89 -0.07 0.00 0.00 0.00 175.76 176.97 1s1j h LEU 58 N 6.31 0.68 -7.32 0.00 3.38 -0.85 -3.48 115.31 114.02 1s1j h LEU 58 Ca -0.42 -0.82 0.06 0.00 0.09 0.00 0.00 57.88 56.79 1s1j h LEU 58 Cb 1.22 -0.22 -0.11 0.00 0.09 0.00 0.00 40.66 41.64 1s1j h LEU 58 CO 0.74 1.67 0.32 0.72 0.09 0.00 0.00 178.44 181.97 1s1j s PHE 59 N -2.60 -0.36 0.27 1.13 -0.12 -1.22 -4.71 117.98 110.38 1s1j s PHE 59 Ca -0.11 0.09 0.05 0.00 -0.05 0.00 0.00 56.93 56.92 1s1j s PHE 59 Cb 0.05 0.60 -0.06 0.00 -0.63 0.00 0.00 43.02 42.99 1s1j s PHE 59 CO 0.90 -0.87 -0.03 -1.12 -0.05 0.00 0.00 175.22 174.06 1s1j s SER 60 N -2.76 2.42 -0.09 1.98 0.01 -0.06 -1.37 113.70 113.84 1s1j s SER 60 Ca 0.06 -1.22 -0.01 0.00 1.31 0.00 0.00 55.95 56.09 1s1j s SER 60 Cb -0.02 -0.10 0.03 0.00 0.21 0.00 0.00 66.02 66.13 1s1j s SER 60 CO -0.05 -0.43 -0.03 -0.22 0.41 0.00 0.00 173.24 172.91 1s1j s LEU 61 N -3.41 0.86 0.32 2.44 0.20 0.11 -0.73 118.68 118.48 1s1j s LEU 61 Ca 0.30 -0.17 0.09 0.00 0.69 0.00 0.00 54.13 55.04 1s1j s LEU 61 Cb 0.05 -0.60 -0.05 0.00 -0.43 0.00 0.00 46.19 45.16 1s1j s LEU 61 CO 0.11 -0.16 -0.00 0.00 -0.29 0.00 0.00 176.35 176.01 1s1j s ALA 62 N 1.81 3.17 0.09 5.97 0.00 0.11 -1.65 121.76 131.25 1s1j s ALA 62 Ca 0.04 -1.89 -0.19 0.00 0.00 0.00 0.00 51.96 49.92 1s1j s ALA 62 Cb -0.12 -0.45 -0.07 0.00 0.00 0.00 0.00 23.12 22.48 1s1j s ALA 62 CO -0.06 0.12 0.58 1.21 0.00 0.00 0.00 175.76 177.61 1s1j s ASN 63 N -3.70 7.05 0.43 0.00 3.04 -0.36 0.23 114.94 121.64 1s1j s ASN 63 Ca 0.34 1.26 0.22 0.00 0.04 0.00 0.00 52.86 54.72 1s1j s ASN 63 Cb -0.02 -2.36 0.89 0.00 -1.54 0.00 0.00 41.25 38.22 1s1j s ASN 63 CO 0.19 0.25 1.82 0.24 -3.04 0.00 0.00 177.10 176.56 1s1j h MET 64 N 4.40 0.00 -6.12 0.43 2.86 -1.65 -3.36 114.93 111.49 1s1j h MET 64 Ca -0.49 0.00 -0.57 0.00 -2.06 0.00 0.00 59.70 56.57 1s1j h MET 64 Cb 1.21 0.00 -0.05 0.00 0.06 0.00 0.00 31.60 32.82 1s1j h MET 64 CO 0.64 0.27 0.81 0.08 1.06 0.00 0.00 176.91 179.77 1s1j s VAL 65 N -3.71 4.55 0.72 -2.22 1.01 -1.26 -4.80 120.40 114.69 1s1j s VAL 65 Ca -0.00 1.87 -0.16 0.00 0.00 0.00 0.00 61.98 63.69 1s1j s VAL 65 Cb 0.11 -4.20 0.03 0.00 0.00 0.00 0.00 36.38 32.31 1s1j s VAL 65 CO 0.65 -0.15 1.24 0.29 0.00 0.00 0.00 175.10 177.13 1s1j n LYS 66 N 6.27 0.69 0.00 2.72 5.02 -1.26 -0.11 118.16 131.50 1s1j n LYS 66 Ca 0.12 0.30 0.00 0.00 -2.02 0.00 0.00 58.31 56.72 1s1j n LYS 66 Cb 0.46 -2.48 0.03 0.00 -0.02 0.00 0.00 35.03 33.02 1s1j n LYS 66 CO 0.00 0.00 0.00 -0.35 -0.52 0.00 0.00 177.40 176.53 1s1j n PRO 67 N -2.48 0.56 -0.21 1.97 -0.04 -1.26 -4.80 135.00 128.75 1s1j n PRO 67 Ca 0.15 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.61 1s1j n PRO 67 Cb 0.49 -1.03 0.00 0.00 -0.04 0.00 0.00 33.50 32.93 1s1j n PRO 67 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1s1j n GLY 68 N 0.06 0.89 3.97 0.55 0.00 0.85 -5.01 105.19 106.51 1s1j n GLY 68 Ca 0.01 -0.01 -0.20 0.00 0.00 0.00 0.00 46.02 45.82 1s1j n GLY 68 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1s1j s THR 69 N -2.00 2.46 0.33 2.61 -4.23 -1.26 -1.22 115.64 112.33 1s1j s THR 69 Ca 0.00 -1.15 0.05 0.00 -1.18 0.00 0.00 61.69 59.41 1s1j s THR 69 Cb 0.00 -2.61 -0.06 0.00 1.34 0.00 0.00 72.50 71.16 1s1j s THR 69 CO 0.00 0.00 0.02 -0.36 -0.54 0.00 0.00 174.62 173.74 1s1j s PHE 70 N -2.54 2.05 -0.34 3.99 0.40 -0.89 -4.61 117.98 116.03 1s1j s PHE 70 Ca 0.53 -0.85 0.00 0.00 -0.60 0.00 0.00 56.93 56.01 1s1j s PHE 70 Cb -0.06 -1.32 0.14 0.00 0.51 0.00 0.00 43.02 42.29 1s1j s PHE 70 CO 0.32 0.15 0.24 0.34 0.70 0.00 0.00 175.22 176.97 1s1j s ASP 71 N -3.51 2.54 0.51 1.36 2.15 -1.26 -4.86 116.67 113.59 1s1j s ASP 71 Ca 0.35 -1.85 0.18 0.00 0.43 0.00 0.00 52.55 51.66 1s1j s ASP 71 Cb 0.08 -0.11 0.98 0.00 -0.30 0.00 0.00 42.92 43.57 1s1j s ASP 71 CO 0.15 -0.32 1.50 1.55 -0.17 0.00 0.00 175.17 177.88 1s1j h PRO 72 N 7.27 0.00 0.07 4.34 0.13 -1.99 -1.47 132.00 140.36 1s1j h PRO 72 Ca 0.01 0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.81 1s1j h PRO 72 Cb 1.00 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.10 1s1j h PRO 72 CO 0.27 0.00 -1.84 1.05 -0.23 0.00 0.00 178.00 177.25 1s1j h GLU 73 N 0.00 0.15 -6.03 0.86 9.09 -2.04 -3.45 114.58 113.16 1s1j h GLU 73 Ca 0.00 -0.26 -0.64 0.00 0.05 0.00 0.00 59.36 58.51 1s1j h GLU 73 Cb 0.83 0.10 -0.01 0.00 -1.65 0.00 0.00 28.75 28.02 1s1j h GLU 73 CO 0.00 0.89 1.39 -0.12 0.05 0.00 0.00 179.01 181.22 1s1j n MET 74 N -3.29 1.48 0.00 1.06 1.56 -0.55 -4.90 117.12 112.47 1s1j n MET 74 Ca -0.24 0.43 0.00 0.00 -0.27 0.00 0.00 57.70 57.62 1s1j n MET 74 Cb 1.05 -2.71 0.00 0.00 2.15 0.00 0.00 33.22 33.71 1s1j n MET 74 CO 0.00 0.00 0.00 1.63 -0.73 0.00 0.00 175.97 176.87 1s1j n LYS 75 N 8.11 0.00 -2.18 2.12 4.76 -1.26 -4.85 118.16 124.86 1s1j n LYS 75 Ca 0.35 0.00 -0.30 0.00 -2.87 0.00 0.00 58.31 55.49 1s1j n LYS 75 Cb 0.30 -0.15 0.00 0.00 -1.84 0.00 0.00 35.03 33.34 1s1j n LYS 75 CO 0.00 0.00 0.00 0.16 -1.37 0.00 0.00 177.40 176.19 1s1j s ASP 76 N -2.23 6.28 0.00 4.39 1.47 -1.26 -3.98 116.67 121.34 1s1j s ASP 76 Ca 0.00 1.27 0.00 0.00 1.18 0.00 0.00 52.55 55.00 1s1j s ASP 76 Cb 0.00 -2.40 0.00 0.00 -0.34 0.00 0.00 42.92 40.18 1s1j s ASP 76 CO 0.00 -0.74 0.00 2.22 0.68 0.00 0.00 175.17 177.33 1s1j n PHE 77 N -2.47 0.00 -4.23 2.11 1.16 -1.26 -4.97 117.46 107.80 1s1j n PHE 77 Ca 0.04 0.00 -0.13 0.00 -1.87 0.00 0.00 57.45 55.49 1s1j n PHE 77 Cb 0.54 0.00 -0.10 0.00 -1.61 0.00 0.00 39.48 38.31 1s1j n PHE 77 CO 0.00 0.00 0.00 0.95 -1.87 0.00 0.00 176.76 175.84 1s1j s THR 78 N -2.00 0.50 -0.06 1.97 -4.23 -1.26 0.49 115.64 111.05 1s1j s THR 78 Ca 0.00 -1.97 -0.16 0.00 -1.18 0.00 0.00 61.69 58.38 1s1j s THR 78 Cb 0.00 -2.22 0.03 0.00 1.34 0.00 0.00 72.50 71.65 1s1j s THR 78 CO 0.00 -0.36 0.38 0.28 -0.54 0.00 0.00 174.62 174.38 1s1j s THR 79 N -3.78 0.03 0.09 3.99 -1.32 -1.04 -4.90 115.64 108.71 1s1j s THR 79 Ca 0.27 -0.28 0.30 0.00 -1.21 0.00 0.00 61.69 60.78 1s1j s THR 79 Cb 0.07 -0.64 0.31 0.00 -1.51 0.00 0.00 72.50 70.73 1s1j s THR 79 CO 0.06 -0.15 1.93 -0.65 -2.21 0.00 0.00 174.62 173.59 1s1j h PRO 80 N 4.27 0.00 0.00 7.08 0.11 -1.90 -0.57 132.00 140.99 1s1j h PRO 80 Ca -0.28 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.83 1s1j h PRO 80 Cb 1.17 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.28 1s1j h PRO 80 CO 0.35 0.00 0.00 0.41 -0.21 0.00 0.00 178.00 178.55 1s1j n GLY 81 N -1.04 -0.20 3.32 -0.55 0.00 -1.26 -1.50 105.19 103.96 1s1j n GLY 81 Ca -0.02 -1.55 -0.17 0.00 0.00 0.00 0.00 46.02 44.29 1s1j n GLY 81 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1s1j s VAL 82 N -2.57 0.96 -0.12 1.61 -7.23 -0.38 -1.75 120.40 110.92 1s1j s VAL 82 Ca 0.00 -2.02 0.01 0.00 -1.81 0.00 0.00 61.98 58.16 1s1j s VAL 82 Cb 0.00 -2.33 0.02 0.00 0.56 0.00 0.00 36.38 34.62 1s1j s VAL 82 CO 0.00 -0.32 -0.16 -0.89 -0.31 0.00 0.00 175.10 173.42 1s1j s THR 83 N -3.47 1.59 -0.20 5.32 2.01 0.14 -1.99 115.64 119.03 1s1j s THR 83 Ca 0.28 -0.68 -0.06 0.00 0.31 0.00 0.00 61.69 61.54 1s1j s THR 83 Cb 0.06 -1.45 -0.03 0.00 0.01 0.00 0.00 72.50 71.09 1s1j s THR 83 CO 0.08 0.46 0.03 -0.63 -0.69 0.00 0.00 174.62 173.87 1s1j s ILE 84 N 1.08 4.20 0.05 1.82 1.01 -0.18 0.05 121.20 129.22 1s1j s ILE 84 Ca -0.04 -0.23 0.01 0.00 0.00 0.00 0.00 60.65 60.39 1s1j s ILE 84 Cb -0.14 -2.91 -0.03 0.00 0.01 0.00 0.00 42.46 39.39 1s1j s ILE 84 CO -0.04 0.42 -0.05 0.72 0.00 0.00 0.00 174.94 175.99 1s1j s PHE 85 N 0.98 0.59 -0.03 3.97 -0.71 0.09 -1.41 117.98 121.46 1s1j s PHE 85 Ca 0.02 -0.71 -0.01 0.00 -1.04 0.00 0.00 56.93 55.19 1s1j s PHE 85 Cb -0.14 -0.37 0.03 0.00 -1.21 0.00 0.00 43.02 41.33 1s1j s PHE 85 CO 0.02 -0.18 0.05 1.41 -1.34 0.00 0.00 175.22 175.18 1s1j s MET 86 N -2.52 -0.06 -0.14 1.99 1.75 0.07 -0.88 119.30 119.52 1s1j s MET 86 Ca -0.03 0.30 -0.22 0.00 -1.25 0.00 0.00 55.69 54.49 1s1j s MET 86 Cb -0.03 -0.38 -0.03 0.00 2.84 0.00 0.00 34.83 37.23 1s1j s MET 86 CO -0.03 -0.26 0.66 -1.14 -0.65 0.00 0.00 175.02 173.61 1s1j s GLN 87 N 1.68 4.31 0.12 4.11 2.00 -1.26 -0.32 119.66 130.30 1s1j s GLN 87 Ca -0.01 0.74 0.10 0.00 -2.00 0.00 0.00 55.36 54.18 1s1j s GLN 87 Cb -0.12 -3.52 -0.04 0.00 0.80 0.00 0.00 33.01 30.13 1s1j s GLN 87 CO -0.03 -0.10 -0.24 0.14 -0.50 0.00 0.00 175.29 174.55 1s1j s VAL 88 N 1.42 2.03 0.87 1.34 -7.23 0.06 -4.18 120.40 114.72 1s1j s VAL 88 Ca 0.33 -1.70 -0.11 0.00 -1.81 0.00 0.00 61.98 58.69 1s1j s VAL 88 Cb -0.16 -1.83 0.11 0.00 0.56 0.00 0.00 36.38 35.06 1s1j s VAL 88 CO 0.13 0.00 1.09 -2.16 -0.31 0.00 0.00 175.10 173.86 1s1j s PRO 89 N -2.06 1.47 0.00 4.82 0.04 -1.26 -1.21 135.00 136.79 1s1j s PRO 89 Ca 0.11 0.88 0.00 0.00 0.04 0.00 0.00 61.00 62.03 1s1j s PRO 89 Cb -0.10 -1.83 0.00 0.00 0.04 0.00 0.00 34.50 32.61 1s1j s PRO 89 CO 0.06 -2.11 0.00 -1.13 0.04 0.00 0.00 177.00 173.86 1s1j n SER 90 N -3.80 0.00 -1.78 6.66 3.41 -1.26 -5.02 113.62 111.83 1s1j n SER 90 Ca 0.07 0.00 0.08 0.00 -0.26 0.00 0.00 58.87 58.76 1s1j n SER 90 Cb 0.55 0.00 0.39 0.00 -0.26 0.00 0.00 64.21 64.89 1s1j n SER 90 CO 0.00 0.00 0.00 -1.22 -0.16 0.00 0.00 175.04 173.66 1s1j n TYR 91 N 0.00 1.92 -0.09 7.33 4.02 -1.26 -4.94 117.16 124.14 1s1j n TYR 91 Ca 0.00 -0.72 0.00 0.00 -0.01 0.00 0.00 57.90 57.17 1s1j n TYR 91 Cb 0.00 -0.46 0.00 0.00 -0.02 0.00 0.00 39.34 38.86 1s1j n TYR 91 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1s1j n GLY 92 N 0.64 1.21 1.42 2.72 0.00 -1.26 -4.89 105.19 105.04 1s1j n GLY 92 Ca 0.27 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.23 1s1j n GLY 92 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1s1j n ASP 93 N 0.00 2.86 -0.29 1.61 2.03 -1.26 -4.88 116.55 116.63 1s1j n ASP 93 Ca 0.00 -3.51 0.06 0.00 0.52 0.00 0.00 54.79 51.86 1s1j n ASP 93 Cb 0.00 -0.43 0.21 0.00 -0.72 0.00 0.00 41.12 40.18 1s1j n ASP 93 CO 0.00 0.00 0.00 -0.33 -1.92 0.00 0.00 177.20 174.95 1s1j h GLU 94 N 1.59 0.59 -0.82 -0.67 3.07 -1.97 -1.14 114.58 115.22 1s1j h GLU 94 Ca 0.11 -0.04 0.00 0.00 -0.50 0.00 0.00 59.36 58.94 1s1j h GLU 94 Cb 1.32 -0.13 -0.04 0.00 -0.84 0.00 0.00 28.75 29.05 1s1j h GLU 94 CO 0.31 0.39 0.53 -0.07 -1.40 0.00 0.00 179.01 178.77 1s1j h LEU 95 N 0.61 0.96 -0.36 1.33 3.38 -1.96 0.15 115.31 119.42 1s1j h LEU 95 Ca 0.44 -0.04 -0.13 0.00 0.09 0.00 0.00 57.88 58.24 1s1j h LEU 95 Cb 0.61 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.11 1s1j h LEU 95 CO -0.35 0.72 -0.30 -0.61 0.09 0.00 0.00 178.44 177.99 1s1j h GLN 96 N 1.12 0.83 -0.19 1.13 5.75 -1.81 -2.63 115.11 119.31 1s1j h GLN 96 Ca 0.30 -0.42 -0.03 0.00 -0.15 0.00 0.00 58.65 58.36 1s1j h GLN 96 Cb -0.10 0.00 -0.01 0.00 1.07 0.00 0.00 27.48 28.45 1s1j h GLN 96 CO -0.06 1.05 -0.00 -0.07 -2.65 0.00 0.00 178.83 177.10 1s1j h LEU 97 N 0.62 0.25 -0.21 -2.39 3.38 -0.72 -1.68 115.31 114.57 1s1j h LEU 97 Ca 0.06 -0.03 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 1s1j h LEU 97 Cb 0.87 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.55 1s1j h LEU 97 CO 0.08 0.31 0.09 0.15 0.09 0.00 0.00 178.44 179.15 1s1j h PHE 98 N 0.27 0.31 -0.98 1.13 3.57 -0.38 0.36 116.94 121.23 1s1j h PHE 98 Ca 0.06 -0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.57 1s1j h PHE 98 Cb 0.20 -0.09 -0.05 0.00 2.79 0.00 0.00 35.95 38.79 1s1j h PHE 98 CO 0.00 0.34 0.64 0.87 -2.23 0.00 0.00 178.31 177.93 1s1j h LYS 99 N 0.19 1.23 -0.52 1.11 1.57 -1.04 0.17 116.57 119.28 1s1j h LYS 99 Ca 0.07 -0.07 -0.10 0.00 -1.87 0.00 0.00 60.65 58.68 1s1j h LYS 99 Cb 0.15 -0.28 -0.02 0.00 0.08 0.00 0.00 32.23 32.17 1s1j h LYS 99 CO -0.01 0.81 -0.07 1.25 -0.57 0.00 0.00 179.45 180.86 1s1j h LEU 100 N 1.26 0.93 -0.42 2.94 5.85 -0.90 -1.68 115.31 123.30 1s1j h LEU 100 Ca 0.38 -0.28 -0.00 0.00 0.84 0.00 0.00 57.88 58.82 1s1j h LEU 100 Cb -0.04 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 40.71 1s1j h LEU 100 CO -0.11 1.03 0.25 -0.03 -0.34 0.00 0.00 178.44 179.24 1s1j h MET 101 N 0.85 0.57 -0.71 1.25 4.05 0.14 -1.56 114.93 119.52 1s1j h MET 101 Ca 0.14 -0.05 -0.06 0.00 -0.28 0.00 0.00 59.70 59.45 1s1j h MET 101 Cb 0.60 -0.12 -0.03 0.00 -0.80 0.00 0.00 31.60 31.25 1s1j h MET 101 CO 0.04 0.42 0.22 1.25 0.23 0.00 0.00 176.91 179.07 1s1j h LEU 102 N 0.55 1.03 -1.21 3.39 5.85 -0.52 -2.36 115.31 122.05 1s1j h LEU 102 Ca 0.15 -0.21 -0.01 0.00 0.84 0.00 0.00 57.88 58.65 1s1j h LEU 102 Cb 0.00 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 40.73 1s1j h LEU 102 CO -0.03 0.96 0.34 1.56 -0.34 0.00 0.00 178.44 180.94 1s1j h GLN 103 N 1.04 0.89 -0.15 1.25 4.20 -0.91 -0.46 115.11 120.98 1s1j h GLN 103 Ca 0.23 -0.10 -0.03 0.00 0.06 0.00 0.00 58.65 58.81 1s1j h GLN 103 Cb 0.30 -0.18 -0.00 0.00 0.30 0.00 0.00 27.48 27.90 1s1j h GLN 103 CO -0.01 0.66 -0.02 0.77 -0.67 0.00 0.00 178.83 179.57 1s1j h SER 104 N 0.90 0.27 -0.00 1.46 0.02 -0.96 0.97 113.55 116.20 1s1j h SER 104 Ca 0.23 -0.34 0.00 0.00 -0.84 0.00 0.00 61.79 60.84 1s1j h SER 104 Cb 0.04 -0.07 -0.00 0.00 0.14 0.00 0.00 62.40 62.50 1s1j h SER 104 CO -0.04 0.55 -0.01 0.00 -1.14 0.00 0.00 176.83 176.19 1s1j h ALA 105 N 0.73 -0.01 -0.32 3.77 0.00 -1.13 0.14 119.26 122.44 1s1j h ALA 105 Ca 0.04 0.00 0.04 0.00 0.00 0.00 0.00 54.91 54.99 1s1j h ALA 105 Cb 0.42 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.20 1s1j h ALA 105 CO 0.01 -0.51 0.11 1.96 0.00 0.00 0.00 179.25 180.82 1s1j h GLN 106 N -0.02 0.24 -0.24 0.00 4.20 -1.04 0.15 115.11 118.39 1s1j h GLN 106 Ca 0.01 -0.01 0.01 0.00 0.06 0.00 0.00 58.65 58.71 1s1j h GLN 106 Cb 0.03 -0.05 -0.02 0.00 0.30 0.00 0.00 27.48 27.74 1s1j h GLN 106 CO -0.02 0.16 0.13 1.25 -0.67 0.00 0.00 178.83 179.68 1s1j h HIS 107 N 0.25 0.25 -0.45 2.96 2.76 -0.54 -1.07 115.15 119.31 1s1j h HIS 107 Ca 0.14 0.01 -0.05 0.00 -2.20 0.00 0.00 60.37 58.28 1s1j h HIS 107 Cb 0.12 -0.08 -0.02 0.00 1.55 0.00 0.00 27.41 28.98 1s1j h HIS 107 CO -0.14 0.15 0.10 0.82 -1.30 0.00 0.00 177.93 177.56 1s1j h ILE 108 N 0.28 1.24 -0.31 6.26 2.04 -0.67 -2.51 117.51 123.84 1s1j h ILE 108 Ca 0.09 -0.83 0.05 0.00 1.00 0.00 0.00 64.86 65.18 1s1j h ILE 108 Cb 0.00 0.92 -0.05 0.00 -0.74 0.00 0.00 36.82 36.95 1s1j h ILE 108 CO -0.05 0.29 -0.01 0.00 0.00 0.00 0.00 178.15 178.39 1s1j h ALA 109 N 0.96 0.27 -0.67 1.87 0.00 -0.43 -1.22 119.26 120.04 1s1j h ALA 109 Ca 0.14 0.09 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 1s1j h ALA 109 Cb 0.33 0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.25 1s1j h ALA 109 CO 0.00 -0.41 0.39 -0.44 0.00 0.00 0.00 179.25 178.79 1s1j h ASP 110 N 0.08 0.80 -0.25 0.00 3.32 -1.07 -0.12 116.42 119.19 1s1j h ASP 110 Ca 0.15 -0.05 -0.10 0.00 0.02 0.00 0.00 57.03 57.05 1s1j h ASP 110 Cb 0.20 -0.20 -0.00 0.00 0.22 0.00 0.00 39.33 39.54 1s1j h ASP 110 CO -0.26 0.63 -0.23 -0.33 -1.72 0.00 0.00 179.24 177.33 1s1j h GLU 111 N 0.92 0.59 -0.01 3.56 5.08 -0.91 -3.28 114.58 120.53 1s1j h GLU 111 Ca 0.24 -0.31 0.00 0.00 -1.00 0.00 0.00 59.36 58.29 1s1j h GLU 111 Cb -0.02 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.24 1s1j h GLU 111 CO -0.04 0.90 -0.13 1.33 -1.00 0.00 0.00 179.01 180.06 1s1j n VAL 112 N -4.37 0.00 -2.53 3.13 0.24 -0.53 -4.94 118.33 109.33 1s1j n VAL 112 Ca -0.04 -0.24 -0.07 0.00 -2.04 0.00 0.00 64.34 61.95 1s1j n VAL 112 Cb 0.43 0.67 0.01 0.00 -1.47 0.00 0.00 33.84 33.48 1s1j n VAL 112 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1s1j n GLY 113 N 1.28 0.35 0.14 7.63 0.00 -0.29 -4.79 105.19 109.51 1s1j n GLY 113 Ca 0.15 -0.50 -0.01 0.00 0.00 0.00 0.00 46.02 45.66 1s1j n GLY 113 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1s1j n GLY 114 N -0.97 2.95 3.00 -0.02 0.00 -0.22 -4.51 105.19 105.42 1s1j n GLY 114 Ca -0.03 -2.17 -0.18 0.00 0.00 0.00 0.00 46.02 43.64 1s1j n GLY 114 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1s1j s VAL 115 N -0.01 0.64 -0.23 1.61 -7.23 0.15 -4.60 120.40 110.73 1s1j s VAL 115 Ca 0.01 -0.33 -0.29 0.00 -1.81 0.00 0.00 61.98 59.56 1s1j s VAL 115 Cb -0.00 -0.54 0.01 0.00 0.56 0.00 0.00 36.38 36.40 1s1j s VAL 115 CO 0.01 0.18 1.09 -0.69 -0.31 0.00 0.00 175.10 175.38 1s1j s VAL 116 N -0.12 4.58 0.23 1.32 1.01 -1.26 -1.08 120.40 125.08 1s1j s VAL 116 Ca 0.02 1.90 0.12 0.00 0.00 0.00 0.00 61.98 64.02 1s1j s VAL 116 Cb -0.04 -4.26 -0.05 0.00 0.00 0.00 0.00 36.38 32.03 1s1j s VAL 116 CO -0.00 -0.20 -0.22 -0.76 0.00 0.00 0.00 175.10 173.91 1s1j s LEU 117 N 3.32 2.51 0.00 3.92 1.43 0.70 -3.33 118.68 127.23 1s1j s LEU 117 Ca 0.46 -0.92 0.00 0.00 -1.03 0.00 0.00 54.13 52.64 1s1j s LEU 117 Cb -0.16 -1.16 0.00 0.00 0.03 0.00 0.00 46.19 44.90 1s1j s LEU 117 CO 0.09 0.09 0.00 -0.90 0.23 0.00 0.00 176.35 175.86 1s1j n ASP 118 N -0.09 0.00 0.29 2.29 5.68 0.01 -0.02 116.55 124.72 1s1j n ASP 118 Ca -0.10 -0.54 0.19 0.00 -0.50 0.00 0.00 54.79 53.85 1s1j n ASP 118 Cb 0.58 0.00 0.92 0.00 -1.14 0.00 0.00 41.12 41.47 1s1j n ASP 118 CO 0.00 0.00 0.00 -2.24 -1.33 0.00 0.00 177.20 173.63 1s1j h ASP 119 N 0.00 0.00 -0.55 -1.12 2.03 -1.85 -1.33 116.42 113.60 1s1j h ASP 119 Ca 0.00 0.00 -0.17 0.00 -0.73 0.00 0.00 57.03 56.13 1s1j h ASP 119 Cb 0.00 0.00 -0.10 0.00 -0.83 0.00 0.00 39.33 38.40 1s1j h ASP 119 CO 0.00 0.00 0.15 0.00 -1.03 0.00 0.00 179.24 178.36 1s1j n GLN 120 N -3.00 3.09 -3.98 4.15 6.02 -1.26 -4.94 117.38 117.46 1s1j n GLN 120 Ca -0.01 -3.05 -0.31 0.00 -0.01 0.00 0.00 57.00 53.62 1s1j n GLN 120 Cb 0.18 -2.04 0.01 0.00 1.02 0.00 0.00 30.24 29.41 1s1j n GLN 120 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1s1j n ARG 121 N -0.48 -4.81 -4.40 -1.09 5.12 -0.50 -4.98 116.66 105.51 1s1j n ARG 121 Ca 0.35 0.54 -0.26 0.00 -1.93 0.00 0.00 57.85 56.55 1s1j n ARG 121 Cb 1.21 -5.33 -0.10 0.00 -1.16 0.00 0.00 32.46 27.07 1s1j n ARG 121 CO 0.00 0.00 0.00 1.03 -1.93 0.00 0.00 177.63 176.73 1s1j s ARG 122 N -6.65 1.72 0.05 5.56 0.52 -1.26 -4.81 118.95 114.08 1s1j s ARG 122 Ca 0.61 -1.53 -0.37 0.00 -0.52 0.00 0.00 55.73 53.91 1s1j s ARG 122 Cb -0.31 -1.91 -0.17 0.00 0.52 0.00 0.00 34.95 33.08 1s1j s ARG 122 CO 0.86 0.39 1.38 -0.12 0.02 0.00 0.00 175.30 177.82 1s1j n MET 123 N -0.10 1.14 -2.31 3.54 0.00 -1.26 -0.80 117.12 117.32 1s1j n MET 123 Ca -0.10 0.41 -0.42 0.00 -0.00 0.00 0.00 57.70 57.59 1s1j n MET 123 Cb 0.57 -2.06 -0.03 0.00 0.00 0.00 0.00 33.22 31.71 1s1j n MET 123 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 175.97 177.38 1s1j s MET 124 N 0.78 4.32 0.28 2.12 1.75 -1.21 -4.73 119.30 122.61 1s1j s MET 124 Ca 0.86 1.86 0.11 0.00 -1.25 0.00 0.00 55.69 57.27 1s1j s MET 124 Cb -0.97 -3.53 -0.05 0.00 2.84 0.00 0.00 34.83 33.12 1s1j s MET 124 CO 0.49 -0.50 -0.11 0.95 -0.65 0.00 0.00 175.02 175.19 1s1j s THR 125 N 2.15 2.79 0.38 10.11 -4.23 -1.26 -5.02 115.64 120.56 1s1j s THR 125 Ca 0.61 -2.21 0.08 0.00 -1.18 0.00 0.00 61.69 58.99 1s1j s THR 125 Cb -0.29 -2.53 0.30 0.00 1.34 0.00 0.00 72.50 71.31 1s1j s THR 125 CO 0.25 -0.37 1.98 -0.65 -0.54 0.00 0.00 174.62 175.30 1s1j h PRO 126 N 2.10 0.63 -0.58 3.99 0.11 -2.00 -1.23 132.00 135.02 1s1j h PRO 126 Ca -0.42 -0.04 -0.10 0.00 0.11 0.00 0.00 66.00 65.56 1s1j h PRO 126 Cb 1.26 -0.14 -0.02 0.00 0.11 0.00 0.00 31.00 32.20 1s1j h PRO 126 CO 0.61 0.42 -0.01 0.37 -0.21 0.00 0.00 178.00 179.18 1s1j h GLN 127 N 0.65 1.02 -0.60 1.05 4.15 -2.00 -2.37 115.11 117.01 1s1j h GLN 127 Ca 0.28 -0.32 -0.10 0.00 0.77 0.00 0.00 58.65 59.28 1s1j h GLN 127 Cb 0.27 -0.09 -0.02 0.00 0.21 0.00 0.00 27.48 27.85 1s1j h GLN 127 CO -0.09 1.00 -0.01 -0.22 -1.93 0.00 0.00 178.83 177.58 1s1j h LYS 128 N 0.93 1.07 -0.67 1.69 1.63 -1.65 -2.28 116.57 117.29 1s1j h LYS 128 Ca 0.16 -0.35 -0.02 0.00 -0.85 0.00 0.00 60.65 59.60 1s1j h LYS 128 Cb 0.56 -0.09 -0.03 0.00 -0.60 0.00 0.00 32.23 32.06 1s1j h LYS 128 CO 0.03 1.05 0.34 -0.07 -3.45 0.00 0.00 179.45 177.36 1s1j h LEU 129 N 0.97 0.86 -1.49 5.20 3.38 -1.20 -0.26 115.31 122.76 1s1j h LEU 129 Ca 0.17 -0.12 -0.03 0.00 0.09 0.00 0.00 57.88 58.00 1s1j h LEU 129 Cb 0.58 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.09 1s1j h LEU 129 CO 0.03 0.73 0.03 0.03 0.09 0.00 0.00 178.44 179.36 1s1j h ARG 130 N 0.92 0.36 -0.27 1.13 3.08 -1.25 -1.09 114.38 117.27 1s1j h ARG 130 Ca 0.23 -0.05 -0.08 0.00 0.07 0.00 0.00 59.98 60.15 1s1j h ARG 130 Cb 0.08 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.06 1s1j h ARG 130 CO -0.03 0.36 -0.14 1.49 -1.07 0.00 0.00 179.97 180.58 1s1j h GLU 131 N 0.36 0.56 -0.54 0.04 4.81 -0.70 0.18 114.58 119.29 1s1j h GLU 131 Ca 0.08 -0.25 0.05 0.00 -0.13 0.00 0.00 59.36 59.11 1s1j h GLU 131 Cb 0.19 -0.01 -0.05 0.00 0.63 0.00 0.00 28.75 29.51 1s1j h GLU 131 CO 0.00 0.82 0.28 1.88 -0.73 0.00 0.00 179.01 181.26 1s1j h TYR 132 N 0.30 0.52 -0.72 0.92 0.99 -0.45 -0.85 116.97 117.67 1s1j h TYR 132 Ca 0.06 0.02 -0.06 0.00 2.00 0.00 0.00 58.73 60.74 1s1j h TYR 132 Cb 0.65 -0.15 -0.03 0.00 1.00 0.00 0.00 36.73 38.20 1s1j h TYR 132 CO 0.06 0.25 0.20 1.96 -0.00 0.00 0.00 178.16 180.63 1s1j h GLN 133 N 0.54 1.14 -0.80 4.88 4.20 -1.03 -1.80 115.11 122.23 1s1j h GLN 133 Ca 0.24 -0.26 -0.03 0.00 0.06 0.00 0.00 58.65 58.65 1s1j h GLN 133 Cb 0.14 -0.16 -0.04 0.00 0.30 0.00 0.00 27.48 27.73 1s1j h GLN 133 CO -0.16 0.99 0.36 -0.44 -0.67 0.00 0.00 178.83 178.91 1s1j h ASP 134 N 1.08 1.07 -0.56 1.46 3.32 -0.39 -0.01 116.42 122.39 1s1j h ASP 134 Ca 0.23 -0.15 -0.02 0.00 0.02 0.00 0.00 57.03 57.12 1s1j h ASP 134 Cb 0.35 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 39.60 1s1j h ASP 134 CO -0.00 0.92 0.29 0.40 -1.72 0.00 0.00 179.24 179.13 1s1j h ILE 135 N 1.14 1.19 -0.31 0.35 2.04 -0.85 0.19 117.51 121.27 1s1j h ILE 135 Ca 0.27 -0.52 -0.01 0.00 1.00 0.00 0.00 64.86 65.61 1s1j h ILE 135 Cb 0.15 0.51 -0.01 0.00 -0.74 0.00 0.00 36.82 36.73 1s1j h ILE 135 CO -0.03 0.21 0.17 0.40 0.00 0.00 0.00 178.15 178.90 1s1j h ILE 136 N 0.75 1.13 -0.54 -0.67 2.04 -0.79 -1.33 117.51 118.12 1s1j h ILE 136 Ca 0.19 -0.35 -0.04 0.00 1.00 0.00 0.00 64.86 65.67 1s1j h ILE 136 Cb 0.08 0.80 -0.02 0.00 -0.74 0.00 0.00 36.82 36.93 1s1j h ILE 136 CO -0.03 0.13 0.19 0.03 0.00 0.00 0.00 178.15 178.47 1s1j h ARG 137 N 0.38 0.82 -0.91 2.37 3.08 -0.71 -1.76 114.38 117.65 1s1j h ARG 137 Ca 0.11 -0.17 0.03 0.00 0.07 0.00 0.00 59.98 60.03 1s1j h ARG 137 Cb 0.06 -0.12 -0.05 0.00 0.08 0.00 0.00 29.97 29.94 1s1j h ARG 137 CO -0.02 0.74 0.60 1.49 -1.07 0.00 0.00 179.97 181.71 1s1j h GLU 138 N 0.73 1.12 -0.04 0.04 4.81 -0.38 0.06 114.58 120.92 1s1j h GLU 138 Ca 0.18 -0.07 -0.13 0.00 -0.13 0.00 0.00 59.36 59.21 1s1j h GLU 138 Cb 0.25 -0.25 -0.01 0.00 0.63 0.00 0.00 28.75 29.36 1s1j h GLU 138 CO -0.01 0.74 -0.57 0.28 -0.73 0.00 0.00 179.01 178.72 1s1j h VAL 139 N 1.15 1.39 0.00 0.32 2.07 -0.94 -2.96 116.25 117.28 1s1j h VAL 139 Ca 0.36 -1.94 -0.10 0.00 0.82 0.00 0.00 66.70 65.85 1s1j h VAL 139 Cb 0.01 2.01 -0.01 0.00 -1.52 0.00 0.00 31.29 31.77 1s1j h VAL 139 CO -0.11 0.56 -0.46 0.11 0.02 0.00 0.00 177.57 177.69 1s1j h LYS 140 N 0.09 0.00 0.00 1.57 1.57 -0.34 -3.37 116.57 116.09 1s1j h LYS 140 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1s1j h LYS 140 Cb 1.04 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.35 1s1j h LYS 140 CO 0.08 0.46 0.00 -0.25 -0.57 0.00 0.00 179.45 179.18 1s1j n ASP 141 N -3.33 0.00 -0.12 0.86 8.00 -0.11 -5.09 116.55 116.77 1s1j n ASP 141 Ca 0.01 0.39 0.16 0.00 0.71 0.00 0.00 54.79 56.06 1s1j n ASP 141 Cb 0.65 -0.16 0.85 0.00 -0.02 0.00 0.00 41.12 42.44 1s1j n ASP 141 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81