#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1su1 s MET 2 N 0.00 0.36 -0.12 2.12 0.00 -1.26 -5.05 119.30 115.35 1su1 s MET 2 Ca 0.00 1.06 0.00 0.00 0.00 0.00 0.00 55.69 56.75 1su1 s MET 2 Cb 0.00 0.35 0.02 0.00 0.00 0.00 0.00 34.83 35.20 1su1 s MET 2 CO 0.00 -0.23 -0.10 0.21 0.00 0.00 0.00 175.02 174.90 1su1 s LYS 3 N 2.49 1.77 0.03 4.11 2.20 -1.26 -0.83 119.74 128.25 1su1 s LYS 3 Ca -0.03 -0.36 0.02 0.00 -0.36 0.00 0.00 55.97 55.24 1su1 s LYS 3 Cb -0.11 -1.71 -0.02 0.00 -1.51 0.00 0.00 37.83 34.48 1su1 s LYS 3 CO -0.14 -0.22 -0.08 -0.51 -0.36 0.00 0.00 175.35 174.05 1su1 s LEU 4 N 1.51 2.20 -0.06 5.43 1.43 -0.61 -1.41 118.68 127.17 1su1 s LEU 4 Ca 0.02 -0.44 0.02 0.00 -1.03 0.00 0.00 54.13 52.70 1su1 s LEU 4 Cb -0.13 -0.23 -0.03 0.00 0.03 0.00 0.00 46.19 45.83 1su1 s LEU 4 CO -0.07 -0.12 -0.09 -0.32 0.23 0.00 0.00 176.35 175.97 1su1 s MET 5 N -1.23 2.66 -0.04 1.70 -2.45 -1.08 0.13 119.30 118.99 1su1 s MET 5 Ca -0.06 -0.61 0.07 0.00 -1.25 0.00 0.00 55.69 53.84 1su1 s MET 5 Cb -0.08 -2.52 -0.01 0.00 1.25 0.00 0.00 34.83 33.46 1su1 s MET 5 CO 0.00 0.65 -0.25 -0.06 1.05 0.00 0.00 175.02 176.42 1su1 s PHE 6 N -0.81 2.31 -0.01 4.11 0.40 0.77 0.01 117.98 124.76 1su1 s PHE 6 Ca 0.13 -0.58 0.01 0.00 -0.60 0.00 0.00 56.93 55.89 1su1 s PHE 6 Cb -0.11 -1.50 0.00 0.00 0.51 0.00 0.00 43.02 41.92 1su1 s PHE 6 CO 0.02 -0.13 -0.05 0.00 0.70 0.00 0.00 175.22 175.75 1su1 s ALA 7 N -0.34 0.49 0.04 5.36 0.00 -0.59 -0.42 121.76 126.29 1su1 s ALA 7 Ca 0.02 -0.16 -0.04 0.00 0.00 0.00 0.00 51.96 51.78 1su1 s ALA 7 Cb -0.12 -0.20 -0.02 0.00 0.00 0.00 0.00 23.12 22.79 1su1 s ALA 7 CO 0.02 0.07 0.06 0.45 0.00 0.00 0.00 175.76 176.36 1su1 s SER 8 N 0.19 0.23 -1.14 0.00 0.15 -1.26 -1.35 113.70 110.52 1su1 s SER 8 Ca -0.02 -0.60 -0.24 0.00 0.70 0.00 0.00 55.95 55.79 1su1 s SER 8 Cb -0.06 0.21 0.00 0.00 -1.71 0.00 0.00 66.02 64.46 1su1 s SER 8 CO -0.00 -0.50 0.77 0.47 1.20 0.00 0.00 173.24 175.18 1su1 n ASP 9 N 0.76 -5.10 -0.08 5.45 8.00 -0.82 -2.36 116.55 122.40 1su1 n ASP 9 Ca -0.19 -1.07 -0.14 0.00 0.71 0.00 0.00 54.79 54.09 1su1 n ASP 9 Cb 0.58 -2.98 -0.05 0.00 -0.02 0.00 0.00 41.12 38.65 1su1 n ASP 9 CO 0.00 0.00 0.00 0.40 -0.39 0.00 0.00 177.20 177.21 1su1 h ILE 10 N -2.02 1.30 -5.10 0.53 2.04 -1.51 -3.34 117.51 109.40 1su1 h ILE 10 Ca -0.67 -1.64 -0.37 0.00 1.00 0.00 0.00 64.86 63.18 1su1 h ILE 10 Cb 1.37 1.71 -0.05 0.00 -0.74 0.00 0.00 36.82 39.11 1su1 h ILE 10 CO 0.49 0.52 -0.54 1.41 0.00 0.00 0.00 178.15 180.03 1su1 n HIS 11 N -4.15 -1.79 -0.86 1.37 8.25 0.06 -2.19 115.22 115.92 1su1 n HIS 11 Ca -0.05 0.43 0.00 0.00 -0.26 0.00 0.00 57.72 57.84 1su1 n HIS 11 Cb 0.56 -3.22 0.00 0.00 1.12 0.00 0.00 29.99 28.46 1su1 n HIS 11 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1su1 n GLY 12 N -1.20 0.80 3.59 -1.41 0.00 0.58 -3.82 105.19 103.72 1su1 n GLY 12 Ca -0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.55 1su1 n GLY 12 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1su1 s SER 13 N -2.63 6.04 0.18 1.61 0.15 -0.93 -0.97 113.70 117.14 1su1 s SER 13 Ca 0.00 0.82 -0.11 0.00 0.70 0.00 0.00 55.95 57.36 1su1 s SER 13 Cb 0.00 -2.54 0.08 0.00 -1.71 0.00 0.00 66.02 61.85 1su1 s SER 13 CO 0.00 -1.68 1.69 0.25 1.20 0.00 0.00 173.24 174.70 1su1 h LEU 14 N 13.30 0.93 -0.25 3.45 5.85 -1.40 -2.34 115.31 134.84 1su1 h LEU 14 Ca -0.29 -0.23 -0.00 0.00 0.84 0.00 0.00 57.88 58.20 1su1 h LEU 14 Cb 1.13 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.90 1su1 h LEU 14 CO 1.10 0.91 0.15 -0.65 -0.34 0.00 0.00 178.44 179.61 1su1 h PRO 15 N 0.90 0.35 -1.01 5.25 0.11 -1.82 -0.35 132.00 135.43 1su1 h PRO 15 Ca 0.19 -0.03 0.04 0.00 0.11 0.00 0.00 66.00 66.31 1su1 h PRO 15 Cb 0.34 -0.07 -0.06 0.00 0.11 0.00 0.00 31.00 31.32 1su1 h PRO 15 CO 0.00 0.29 0.66 0.00 -0.21 0.00 0.00 178.00 178.74 1su1 h ALA 16 N 1.04 1.34 -0.28 -0.75 0.00 -1.84 -2.13 119.26 116.64 1su1 h ALA 16 Ca 0.09 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1su1 h ALA 16 Cb 0.03 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.46 1su1 h ALA 16 CO -0.02 0.55 0.08 1.15 0.00 0.00 0.00 179.25 181.01 1su1 h THR 17 N 1.26 1.20 -0.51 0.00 2.02 -0.84 -0.44 112.91 115.60 1su1 h THR 17 Ca 0.40 -0.65 -0.06 0.00 0.77 0.00 0.00 66.41 66.87 1su1 h THR 17 Cb 0.02 1.10 -0.02 0.00 -1.74 0.00 0.00 68.15 67.51 1su1 h THR 17 CO -0.13 0.22 0.09 -0.33 0.37 0.00 0.00 175.52 175.73 1su1 h GLU 18 N 0.29 0.79 -0.19 6.66 5.08 -0.81 -1.26 114.58 125.14 1su1 h GLU 18 Ca 0.09 -0.17 -0.06 0.00 -1.00 0.00 0.00 59.36 58.22 1su1 h GLU 18 Cb 0.25 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 29.38 1su1 h GLU 18 CO -0.00 0.74 -0.10 -0.09 -1.00 0.00 0.00 179.01 178.56 1su1 h ARG 19 N 0.76 0.41 -0.56 2.33 9.65 -1.24 -1.63 114.38 124.09 1su1 h ARG 19 Ca 0.16 -0.18 0.08 0.00 -1.10 0.00 0.00 59.98 58.94 1su1 h ARG 19 Cb 0.33 -0.01 -0.06 0.00 -1.39 0.00 0.00 29.97 28.84 1su1 h ARG 19 CO 0.00 0.71 0.22 0.28 2.80 0.00 0.00 179.97 183.99 1su1 h VAL 20 N 0.10 0.83 0.00 0.20 2.07 -0.88 -0.58 116.25 117.99 1su1 h VAL 20 Ca 0.04 -0.14 -0.07 0.00 0.82 0.00 0.00 66.70 67.35 1su1 h VAL 20 Cb 0.59 0.37 -0.01 0.00 -1.52 0.00 0.00 31.29 30.72 1su1 h VAL 20 CO 0.03 0.08 -0.34 -0.07 0.02 0.00 0.00 177.57 177.29 1su1 h LEU 21 N 0.42 0.00 -0.02 2.57 4.07 -1.09 0.14 115.31 121.41 1su1 h LEU 21 Ca 0.27 0.00 -0.26 0.00 0.08 0.00 0.00 57.88 57.97 1su1 h LEU 21 Cb 0.29 0.00 0.01 0.00 1.08 0.00 0.00 40.66 42.05 1su1 h LEU 21 CO -0.26 0.34 -1.09 1.05 -1.08 0.00 0.00 178.44 177.40 1su1 h GLU 22 N 0.00 0.52 -0.57 1.13 4.11 -0.41 -2.42 114.58 116.95 1su1 h GLU 22 Ca -0.00 -0.63 -0.10 0.00 0.07 0.00 0.00 59.36 58.70 1su1 h GLU 22 Cb 0.60 0.20 -0.02 0.00 0.50 0.00 0.00 28.75 30.03 1su1 h GLU 22 CO 0.04 1.25 -0.03 -0.07 0.07 0.00 0.00 179.01 180.27 1su1 h LEU 23 N 0.26 1.01 -0.24 3.06 3.38 -0.90 -2.77 115.31 119.12 1su1 h LEU 23 Ca -0.13 -0.32 0.00 0.00 0.09 0.00 0.00 57.88 57.52 1su1 h LEU 23 Cb 1.75 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 42.22 1su1 h LEU 23 CO 0.20 1.09 0.15 0.15 0.09 0.00 0.00 178.44 180.12 1su1 h PHE 24 N 0.91 0.30 -0.03 1.13 3.57 -0.72 -0.42 116.94 121.69 1su1 h PHE 24 Ca 0.16 0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.67 1su1 h PHE 24 Cb 0.59 -0.10 -0.00 0.00 2.79 0.00 0.00 35.95 39.23 1su1 h PHE 24 CO 0.04 0.21 0.04 0.00 -2.23 0.00 0.00 178.31 176.37 1su1 h ALA 25 N 1.07 1.41 0.00 2.41 0.00 -1.28 -2.36 119.26 120.50 1su1 h ALA 25 Ca 0.09 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 1su1 h ALA 25 Cb -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 1su1 h ALA 25 CO -0.02 -0.05 -1.67 1.04 0.00 0.00 0.00 179.25 178.55 1su1 n GLN 26 N -3.58 0.64 -0.07 0.00 6.02 -0.76 -4.51 117.38 115.13 1su1 n GLN 26 Ca -0.02 -0.08 -0.01 0.00 -0.01 0.00 0.00 57.00 56.87 1su1 n GLN 26 Cb 0.12 -1.63 0.25 0.00 1.02 0.00 0.00 30.24 30.00 1su1 n GLN 26 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 1su1 h SER 27 N 0.00 0.63 0.00 1.08 4.64 -0.53 -3.47 113.55 115.90 1su1 h SER 27 Ca -0.02 -0.11 0.00 0.00 -0.47 0.00 0.00 61.79 61.19 1su1 h SER 27 Cb 1.04 -0.16 0.00 0.00 -0.31 0.00 0.00 62.40 62.96 1su1 h SER 27 CO 0.00 0.65 0.00 0.61 -0.87 0.00 0.00 176.83 177.22 1su1 n GLY 28 N -0.89 0.50 3.77 -0.77 0.00 -1.25 -5.01 105.19 101.53 1su1 n GLY 28 Ca 0.03 -0.13 -0.38 0.00 0.00 0.00 0.00 46.02 45.54 1su1 n GLY 28 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1su1 s ALA 29 N -2.00 3.13 0.13 4.61 0.00 -1.26 -4.96 121.76 121.41 1su1 s ALA 29 Ca 0.00 0.99 -0.13 0.00 0.00 0.00 0.00 51.96 52.81 1su1 s ALA 29 Cb 0.00 -3.39 -0.01 0.00 0.00 0.00 0.00 23.12 19.72 1su1 s ALA 29 CO 0.00 -0.58 1.56 0.37 0.00 0.00 0.00 175.76 177.11 1su1 h GLN 30 N 2.52 0.81 -4.48 0.00 4.15 -1.63 -3.46 115.11 113.03 1su1 h GLN 30 Ca -0.49 -0.29 -0.22 0.00 0.77 0.00 0.00 58.65 58.42 1su1 h GLN 30 Cb 1.24 -0.06 -0.18 0.00 0.21 0.00 0.00 27.48 28.69 1su1 h GLN 30 CO 0.62 0.91 -0.71 -1.58 -1.93 0.00 0.00 178.83 176.14 1su1 s TRP 31 N -4.88 0.68 -0.32 3.99 0.52 -1.26 -4.97 118.94 112.70 1su1 s TRP 31 Ca -0.12 -0.75 -0.09 0.00 0.02 0.00 0.00 56.10 55.15 1su1 s TRP 31 Cb 0.11 -0.42 0.00 0.00 -1.15 0.00 0.00 33.47 32.01 1su1 s TRP 31 CO 0.82 -0.17 0.15 -1.17 0.02 0.00 0.00 176.95 176.61 1su1 s LEU 32 N -2.34 4.22 -0.44 2.99 2.96 -0.38 -2.63 118.68 123.06 1su1 s LEU 32 Ca 0.00 -0.67 -0.17 0.00 -0.22 0.00 0.00 54.13 53.08 1su1 s LEU 32 Cb -0.01 -1.99 0.04 0.00 0.50 0.00 0.00 46.19 44.73 1su1 s LEU 32 CO -0.03 -0.24 0.42 -0.69 -1.32 0.00 0.00 176.35 174.48 1su1 s VAL 33 N 1.58 5.14 -0.32 1.68 1.01 0.10 -1.68 120.40 127.90 1su1 s VAL 33 Ca 0.04 -0.60 -0.17 0.00 0.00 0.00 0.00 61.98 61.25 1su1 s VAL 33 Cb -0.18 -4.06 -0.01 0.00 0.00 0.00 0.00 36.38 32.12 1su1 s VAL 33 CO 0.06 -0.48 0.45 -0.63 0.00 0.00 0.00 175.10 174.50 1su1 s ILE 34 N 1.98 5.09 -0.83 2.22 1.01 -0.45 -1.55 121.20 128.67 1su1 s ILE 34 Ca 0.09 0.38 0.05 0.00 0.00 0.00 0.00 60.65 61.16 1su1 s ILE 34 Cb -0.19 -3.86 0.26 0.00 0.01 0.00 0.00 42.46 38.67 1su1 s ILE 34 CO 0.11 -0.08 0.91 0.18 0.00 0.00 0.00 174.94 176.07 1su1 n LEU 35 N 5.55 2.45 0.00 2.97 4.77 -0.45 -1.95 117.00 130.34 1su1 n LEU 35 Ca -0.06 -1.24 0.00 0.00 -0.03 0.00 0.00 56.01 54.68 1su1 n LEU 35 Cb 0.49 -0.54 0.00 0.00 -2.33 0.00 0.00 43.42 41.05 1su1 n LEU 35 CO 0.42 0.37 0.00 0.61 -1.33 0.00 0.00 177.39 177.46 1su1 n GLY 36 N 0.24 2.25 2.13 -0.72 0.00 -1.11 -4.17 105.19 103.81 1su1 n GLY 36 Ca 0.09 -1.80 -0.01 0.00 0.00 0.00 0.00 46.02 44.30 1su1 n GLY 36 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1su1 n ASP 37 N 0.00 -4.29 -0.04 1.61 9.92 -1.26 -1.94 116.55 120.55 1su1 n ASP 37 Ca 0.00 -0.05 -0.00 0.00 -0.53 0.00 0.00 54.79 54.21 1su1 n ASP 37 Cb 0.00 -2.70 -0.00 0.00 -0.64 0.00 0.00 41.12 37.78 1su1 n ASP 37 CO 0.00 0.00 0.00 0.58 0.13 0.00 0.00 177.20 177.91 1su1 h VAL 38 N 0.13 0.00 0.00 2.53 2.07 -1.94 0.45 116.25 119.49 1su1 h VAL 38 Ca -0.02 -0.86 -0.30 0.00 0.82 0.00 0.00 66.70 66.34 1su1 h VAL 38 Cb 1.01 0.00 -0.06 0.00 -1.52 0.00 0.00 31.29 30.73 1su1 h VAL 38 CO 0.12 0.00 -2.14 0.18 0.02 0.00 0.00 177.57 175.75 1su1 n LEU 39 N -4.37 1.76 -4.73 2.57 4.77 -1.26 -0.31 117.00 115.43 1su1 n LEU 39 Ca -0.00 -0.07 -0.41 0.00 -0.03 0.00 0.00 56.01 55.50 1su1 n LEU 39 Cb 0.02 -0.26 -0.04 0.00 -2.33 0.00 0.00 43.42 40.81 1su1 n LEU 39 CO 0.01 0.66 0.74 0.21 -1.33 0.00 0.00 177.39 177.68 1su1 s ASN 40 N -5.58 7.35 0.41 -1.43 2.47 -1.26 -2.98 114.94 113.91 1su1 s ASN 40 Ca -0.20 1.89 0.17 0.00 0.42 0.00 0.00 52.86 55.14 1su1 s ASN 40 Cb 0.06 -2.59 0.87 0.00 -1.45 0.00 0.00 41.25 38.14 1su1 s ASN 40 CO 0.55 -0.20 1.86 1.12 -3.72 0.00 0.00 177.10 176.71 1su1 h HIS 41 N 5.82 0.00 -0.04 0.43 2.07 -1.94 -3.40 115.15 118.09 1su1 h HIS 41 Ca -0.43 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.09 1su1 h HIS 41 Cb 1.21 0.00 0.00 0.00 2.57 0.00 0.00 27.41 31.19 1su1 h HIS 41 CO 0.65 0.32 0.00 0.41 -3.07 0.00 0.00 177.93 176.23 1su1 n GLY 42 N -0.39 1.19 0.36 6.13 0.00 -1.26 -4.46 105.19 106.76 1su1 n GLY 42 Ca -0.02 -1.25 0.19 0.00 0.00 0.00 0.00 46.02 44.94 1su1 n GLY 42 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1su1 h PRO 43 N 0.00 0.00 0.00 1.61 0.11 -1.99 -0.73 132.00 130.99 1su1 h PRO 43 Ca 0.00 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.11 1su1 h PRO 43 Cb 0.00 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.11 1su1 h PRO 43 CO 0.00 0.00 -0.34 0.00 -0.21 0.00 0.00 178.00 177.45 1su1 h ARG 44 N 0.00 0.00 -6.04 1.05 3.08 -2.03 -3.47 114.38 106.97 1su1 h ARG 44 Ca 0.15 0.00 -0.58 0.00 0.07 0.00 0.00 59.98 59.63 1su1 h ARG 44 Cb 0.81 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.82 1su1 h ARG 44 CO -0.00 0.00 -0.50 -0.80 -1.07 0.00 0.00 179.97 177.60 1su1 s ASN 45 N -5.70 6.17 0.57 7.04 0.01 -0.28 -5.10 114.94 117.64 1su1 s ASN 45 Ca 0.05 0.14 -0.14 0.00 -0.71 0.00 0.00 52.86 52.21 1su1 s ASN 45 Cb 0.07 -1.83 -0.06 0.00 0.41 0.00 0.00 41.25 39.85 1su1 s ASN 45 CO 0.70 0.10 1.01 0.00 -1.51 0.00 0.00 177.10 177.40 1su1 s ALA 46 N -1.65 3.08 0.42 0.60 0.00 -1.26 -4.76 121.76 118.20 1su1 s ALA 46 Ca 0.34 0.04 -0.26 0.00 0.00 0.00 0.00 51.96 52.07 1su1 s ALA 46 Cb -0.12 -3.10 -0.09 0.00 0.00 0.00 0.00 23.12 19.81 1su1 s ALA 46 CO 0.27 -0.48 1.40 1.28 0.00 0.00 0.00 175.76 178.24 1su1 n LEU 47 N -2.20 4.75 -4.94 0.00 4.77 -1.26 -4.98 117.00 113.13 1su1 n LEU 47 Ca 0.06 1.14 -0.29 0.00 -0.03 0.00 0.00 56.01 56.90 1su1 n LEU 47 Cb 0.54 -1.58 0.18 0.00 -2.33 0.00 0.00 43.42 40.23 1su1 n LEU 47 CO 0.53 -0.21 0.83 -2.16 -1.33 0.00 0.00 177.39 175.05 1su1 s PRO 48 N -2.30 0.78 0.18 3.23 0.04 -1.26 -4.99 135.00 130.68 1su1 s PRO 48 Ca 0.59 -0.51 -0.30 0.00 0.04 0.00 0.00 61.00 60.82 1su1 s PRO 48 Cb -0.47 -1.91 -0.09 0.00 0.04 0.00 0.00 34.50 32.07 1su1 s PRO 48 CO 0.59 -2.28 1.36 -1.21 0.04 0.00 0.00 177.00 175.50 1su1 s GLU 49 N -5.79 4.35 -0.95 4.56 2.02 -1.26 -3.25 118.70 118.38 1su1 s GLU 49 Ca 0.73 2.10 -0.01 0.00 0.02 0.00 0.00 54.97 57.81 1su1 s GLU 49 Cb -0.04 -3.20 0.00 0.00 0.10 0.00 0.00 34.13 30.99 1su1 s GLU 49 CO 0.52 -0.34 0.18 0.41 0.02 0.00 0.00 175.26 176.05 1su1 n GLY 50 N 2.71 -0.06 3.59 -1.39 0.00 -1.26 -4.48 105.19 104.30 1su1 n GLY 50 Ca 0.08 -0.33 -0.42 0.00 0.00 0.00 0.00 46.02 45.35 1su1 n GLY 50 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1su1 n TYR 51 N -3.99 1.88 -2.97 1.61 9.36 -1.20 -1.26 117.16 120.59 1su1 n TYR 51 Ca -0.10 -0.09 -0.15 0.00 3.32 0.00 0.00 57.90 60.88 1su1 n TYR 51 Cb 0.59 -2.71 -0.00 0.00 -0.63 0.00 0.00 39.34 36.58 1su1 n TYR 51 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 1su1 n ALA 52 N 12.27 0.54 -0.35 2.98 0.00 -0.15 -4.92 120.51 130.88 1su1 n ALA 52 Ca 0.31 -2.41 -0.03 0.00 0.00 0.00 0.00 53.44 51.32 1su1 n ALA 52 Cb 0.46 -1.07 0.02 0.00 0.00 0.00 0.00 19.45 18.86 1su1 n ALA 52 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1su1 h PRO 53 N 3.76 -0.04 -0.61 0.00 0.11 -1.84 -0.71 132.00 132.67 1su1 h PRO 53 Ca -0.03 0.00 0.10 0.00 0.11 0.00 0.00 66.00 66.18 1su1 h PRO 53 Cb 0.97 0.01 -0.07 0.00 0.11 0.00 0.00 31.00 32.02 1su1 h PRO 53 CO 0.38 -0.02 0.21 0.00 -0.21 0.00 0.00 178.00 178.35 1su1 h ALA 54 N 1.24 0.77 -0.26 -0.75 0.00 -1.95 -1.95 119.26 116.35 1su1 h ALA 54 Ca 0.31 0.09 -0.17 0.00 0.00 0.00 0.00 54.91 55.14 1su1 h ALA 54 Cb 0.58 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.45 1su1 h ALA 54 CO -0.92 -0.22 -0.53 -0.22 0.00 0.00 0.00 179.25 177.36 1su1 h LYS 55 N 0.38 0.77 -0.72 0.00 1.63 -1.59 -2.89 116.57 114.14 1su1 h LYS 55 Ca 0.31 -0.48 0.11 0.00 -0.85 0.00 0.00 60.65 59.74 1su1 h LYS 55 Cb 0.40 0.05 -0.05 0.00 -0.60 0.00 0.00 32.23 32.03 1su1 h LYS 55 CO -0.33 1.11 0.48 0.28 -3.45 0.00 0.00 179.45 177.54 1su1 h VAL 56 N 0.60 0.90 0.23 2.00 2.07 -0.57 -2.28 116.25 119.20 1su1 h VAL 56 Ca 0.02 -0.19 -0.01 0.00 0.82 0.00 0.00 66.70 67.33 1su1 h VAL 56 Cb 1.12 0.28 0.00 0.00 -1.52 0.00 0.00 31.29 31.17 1su1 h VAL 56 CO 0.11 0.10 -0.11 0.58 0.02 0.00 0.00 177.57 178.27 1su1 h VAL 57 N 0.57 0.79 -0.70 2.57 2.07 -1.16 -0.06 116.25 120.33 1su1 h VAL 57 Ca 0.34 -0.10 0.09 0.00 0.82 0.00 0.00 66.70 67.85 1su1 h VAL 57 Cb 0.56 0.85 -0.07 0.00 -1.52 0.00 0.00 31.29 31.11 1su1 h VAL 57 CO -0.12 0.02 0.35 -0.33 0.02 0.00 0.00 177.57 177.52 1su1 h GLU 58 N -0.36 0.59 -0.31 1.57 5.08 -1.39 -1.64 114.58 118.11 1su1 h GLU 58 Ca -0.03 -0.04 -0.08 0.00 -1.00 0.00 0.00 59.36 58.21 1su1 h GLU 58 Cb 0.28 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.39 1su1 h GLU 58 CO 0.05 0.39 -0.14 0.00 -1.00 0.00 0.00 179.01 178.31 1su1 h ARG 59 N 0.61 0.63 -0.16 2.33 2.47 -1.20 -3.11 114.38 115.95 1su1 h ARG 59 Ca 0.34 -0.27 -0.08 0.00 -1.26 0.00 0.00 59.98 58.71 1su1 h ARG 59 Cb 0.34 -0.02 -0.01 0.00 -1.65 0.00 0.00 29.97 28.63 1su1 h ARG 59 CO -0.26 0.86 -0.26 -0.07 0.56 0.00 0.00 179.97 180.80 1su1 h LEU 60 N 0.39 0.29 -1.87 3.04 3.38 -0.77 -2.83 115.31 116.93 1su1 h LEU 60 Ca 0.07 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1su1 h LEU 60 Cb 0.66 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.33 1su1 h LEU 60 CO 0.04 0.55 0.00 0.78 0.09 0.00 0.00 178.44 179.91 1su1 h ASN 61 N 0.26 0.00 0.40 -0.43 2.35 -1.24 -2.46 115.58 114.47 1su1 h ASN 61 Ca 0.04 0.00 -0.02 0.00 -0.55 0.00 0.00 56.30 55.77 1su1 h ASN 61 Cb 0.60 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 38.97 1su1 h ASN 61 CO 0.04 0.00 -0.08 -0.33 -1.65 0.00 0.00 177.43 175.41 1su1 h GLU 62 N 0.00 0.00 0.00 0.81 5.08 -1.46 -2.74 114.58 116.27 1su1 h GLU 62 Ca 0.00 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1su1 h GLU 62 Cb 0.37 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.62 1su1 h GLU 62 CO 0.00 0.08 -0.15 1.55 -1.00 0.00 0.00 179.01 179.49 1su1 n VAL 63 N -3.48 1.88 -0.28 3.13 3.14 -0.94 -4.84 118.33 116.93 1su1 n VAL 63 Ca -0.02 -2.42 0.09 0.00 -2.96 0.00 0.00 64.34 59.03 1su1 n VAL 63 Cb 0.22 -0.20 0.21 0.00 -1.06 0.00 0.00 33.84 33.01 1su1 n VAL 63 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1su1 h ALA 64 N 0.26 0.95 0.00 1.55 0.00 -1.37 -0.03 119.26 120.63 1su1 h ALA 64 Ca -0.00 0.26 0.00 0.00 0.00 0.00 0.00 54.91 55.17 1su1 h ALA 64 Cb 1.02 0.44 0.00 0.00 0.00 0.00 0.00 17.79 19.25 1su1 h ALA 64 CO 0.00 -0.46 0.00 -2.39 0.00 0.00 0.00 179.25 176.40 1su1 n HIS 65 N -5.36 0.00 -0.49 0.00 1.44 -1.26 -2.02 115.22 107.54 1su1 n HIS 65 Ca 0.17 0.00 0.02 0.00 -2.01 0.00 0.00 57.72 55.90 1su1 n HIS 65 Cb 0.57 -0.25 0.03 0.00 0.12 0.00 0.00 29.99 30.47 1su1 n HIS 65 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 1su1 n LYS 66 N -1.25 2.05 -3.87 -1.40 5.02 -0.03 -5.04 118.16 113.65 1su1 n LYS 66 Ca 0.01 -1.61 -0.37 0.00 -2.02 0.00 0.00 58.31 54.32 1su1 n LYS 66 Cb 0.01 -1.03 -0.06 0.00 -0.02 0.00 0.00 35.03 33.93 1su1 n LYS 66 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1su1 s VAL 67 N -1.28 5.49 -0.20 -0.18 1.01 -0.86 -1.25 120.40 123.14 1su1 s VAL 67 Ca 0.08 0.22 0.00 0.00 0.00 0.00 0.00 61.98 62.28 1su1 s VAL 67 Cb 0.07 -3.41 0.05 0.00 0.00 0.00 0.00 36.38 33.09 1su1 s VAL 67 CO 0.01 0.61 -0.06 -0.63 0.00 0.00 0.00 175.10 175.03 1su1 s ILE 68 N -1.04 1.34 0.27 2.22 -1.09 -0.68 -4.87 121.20 117.36 1su1 s ILE 68 Ca 0.15 -0.94 0.06 0.00 -2.23 0.00 0.00 60.65 57.70 1su1 s ILE 68 Cb -0.12 -1.56 -0.06 0.00 -1.58 0.00 0.00 42.46 39.14 1su1 s ILE 68 CO 0.05 0.02 -0.05 0.00 -1.23 0.00 0.00 174.94 173.72 1su1 s ALA 69 N 1.51 2.27 0.03 9.38 0.00 -1.26 -1.34 121.76 132.35 1su1 s ALA 69 Ca -0.02 -1.88 0.03 0.00 0.00 0.00 0.00 51.96 50.08 1su1 s ALA 69 Cb -0.17 0.23 -0.02 0.00 0.00 0.00 0.00 23.12 23.16 1su1 s ALA 69 CO -0.07 -0.10 -0.09 0.14 0.00 0.00 0.00 175.76 175.64 1su1 s VAL 70 N -3.07 0.64 0.17 0.00 -7.23 -0.82 -4.70 120.40 105.39 1su1 s VAL 70 Ca 0.29 -0.84 -0.31 0.00 -1.81 0.00 0.00 61.98 59.31 1su1 s VAL 70 Cb 0.04 -0.64 -0.10 0.00 0.56 0.00 0.00 36.38 36.24 1su1 s VAL 70 CO 0.11 -0.17 1.55 -0.60 -0.31 0.00 0.00 175.10 175.69 1su1 s ARG 71 N -1.11 4.22 0.24 4.82 3.52 0.09 -2.76 118.95 127.99 1su1 s ARG 71 Ca -0.04 2.34 0.06 0.00 -0.13 0.00 0.00 55.73 57.96 1su1 s ARG 71 Cb -0.07 -3.16 -0.03 0.00 -1.56 0.00 0.00 34.95 30.13 1su1 s ARG 71 CO 0.00 -0.58 0.25 0.20 -0.81 0.00 0.00 175.30 174.36 1su1 s GLY 72 N 1.09 1.36 0.47 8.12 0.00 -1.26 -4.30 107.32 112.80 1su1 s GLY 72 Ca 0.69 -1.35 0.32 0.00 0.00 0.00 0.00 44.72 44.38 1su1 s GLY 72 CO 0.32 -1.38 1.97 3.45 0.00 0.00 0.00 173.10 177.46 1su1 h ASN 73 N 1.44 0.00 0.02 1.64 -1.07 -1.96 -1.80 115.58 113.85 1su1 h ASN 73 Ca -0.50 0.00 0.00 0.00 0.07 0.00 0.00 56.30 55.87 1su1 h ASN 73 Cb 1.23 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 37.48 1su1 h ASN 73 CO 0.61 0.00 -0.72 0.00 0.07 0.00 0.00 177.43 177.39 1su1 s ASP 75 N -2.75 7.48 0.37 0.00 1.01 -0.68 -4.60 116.67 117.51 1su1 s ASP 75 Ca 0.13 1.78 0.02 0.00 0.71 0.00 0.00 52.55 55.20 1su1 s ASP 75 Cb 0.17 -2.55 -0.01 0.00 1.01 0.00 0.00 42.92 41.54 1su1 s ASP 75 CO 0.72 0.15 0.07 -1.54 0.21 0.00 0.00 175.17 174.78 1su1 n SER 76 N 1.40 2.06 0.21 0.27 3.41 -1.26 -4.86 113.62 114.86 1su1 n SER 76 Ca -0.03 -2.80 0.10 0.00 -0.26 0.00 0.00 58.87 55.88 1su1 n SER 76 Cb 0.48 0.60 0.34 0.00 -0.26 0.00 0.00 64.21 65.38 1su1 n SER 76 CO 0.00 0.00 0.00 1.05 -0.16 0.00 0.00 175.04 175.93 1su1 h GLU 77 N 0.00 0.00 -0.16 4.33 4.11 -1.99 -2.73 114.58 118.13 1su1 h GLU 77 Ca -0.30 0.00 -0.07 0.00 0.07 0.00 0.00 59.36 59.06 1su1 h GLU 77 Cb 1.02 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.26 1su1 h GLU 77 CO 0.49 0.20 -0.20 -0.24 0.07 0.00 0.00 179.01 179.32 1su1 h VAL 78 N 0.00 1.22 -0.39 -1.06 3.04 -1.99 -0.54 116.25 116.54 1su1 h VAL 78 Ca -0.00 -1.01 -0.12 0.00 -1.01 0.00 0.00 66.70 64.57 1su1 h VAL 78 Cb 0.90 1.32 -0.01 0.00 -2.01 0.00 0.00 31.29 31.48 1su1 h VAL 78 CO 0.03 0.31 -0.23 0.44 -1.01 0.00 0.00 177.57 177.10 1su1 h ASP 79 N 0.25 0.79 -0.04 3.17 3.32 -1.90 -2.37 116.42 119.64 1su1 h ASP 79 Ca 0.05 -0.29 -0.13 0.00 0.02 0.00 0.00 57.03 56.68 1su1 h ASP 79 Cb 0.50 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 39.82 1su1 h ASP 79 CO 0.03 1.00 -0.38 -0.61 -1.72 0.00 0.00 179.24 177.56 1su1 h GLN 80 N 0.68 0.55 0.00 3.56 5.75 -1.24 -1.17 115.11 123.25 1su1 h GLN 80 Ca 0.09 -0.27 -0.00 0.00 -0.15 0.00 0.00 58.65 58.32 1su1 h GLN 80 Cb 0.75 -0.00 -0.00 0.00 1.07 0.00 0.00 27.48 29.30 1su1 h GLN 80 CO 0.06 0.85 -0.00 1.98 -2.65 0.00 0.00 178.83 179.07 1su1 h MET 81 N 0.46 0.00 0.10 1.69 4.05 -0.81 -3.24 114.93 117.18 1su1 h MET 81 Ca 0.04 0.00 -0.31 0.00 -0.28 0.00 0.00 59.70 59.16 1su1 h MET 81 Cb 0.87 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.66 1su1 h MET 81 CO 0.07 0.00 -1.65 -0.07 0.23 0.00 0.00 176.91 175.50 1su1 h LEU 82 N 0.00 0.32 -9.63 3.39 3.38 -1.07 -3.47 115.31 108.23 1su1 h LEU 82 Ca -0.00 -0.82 -0.51 0.00 0.09 0.00 0.00 57.88 56.64 1su1 h LEU 82 Cb 0.56 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.19 1su1 h LEU 82 CO 0.00 1.70 0.32 -0.76 0.09 0.00 0.00 178.44 179.79 1su1 s LEU 83 N -7.40 4.55 -0.19 1.67 1.43 -0.47 -4.98 118.68 113.29 1su1 s LEU 83 Ca -0.23 1.78 0.05 0.00 -1.03 0.00 0.00 54.13 54.70 1su1 s LEU 83 Cb 0.06 -3.52 0.40 0.00 0.03 0.00 0.00 46.19 43.15 1su1 s LEU 83 CO 0.73 0.04 1.34 1.41 0.23 0.00 0.00 176.35 180.10 1su1 n HIS 84 N 2.29 1.40 -4.01 0.29 8.25 -1.26 -4.84 115.22 117.34 1su1 n HIS 84 Ca -0.00 -0.83 -0.09 0.00 -0.26 0.00 0.00 57.72 56.53 1su1 n HIS 84 Cb 0.49 -0.48 -0.11 0.00 1.12 0.00 0.00 29.99 31.00 1su1 n HIS 84 CO 0.00 0.00 0.00 -0.59 0.64 0.00 0.00 176.34 176.39 1su1 s PHE 85 N -1.84 0.36 0.02 4.41 -0.71 -1.26 -4.82 117.98 114.14 1su1 s PHE 85 Ca 0.30 -0.62 -0.30 0.00 -1.04 0.00 0.00 56.93 55.27 1su1 s PHE 85 Cb 0.24 -0.25 -0.08 0.00 -1.21 0.00 0.00 43.02 41.72 1su1 s PHE 85 CO 0.07 -0.21 1.80 -2.14 -1.34 0.00 0.00 175.22 173.40 1su1 s PRO 86 N -1.90 4.16 0.00 1.99 0.02 -1.26 -4.90 135.00 133.11 1su1 s PRO 86 Ca -0.11 2.42 0.00 0.00 0.02 0.00 0.00 61.00 63.33 1su1 s PRO 86 Cb -0.07 -3.97 0.00 0.00 0.02 0.00 0.00 34.50 30.48 1su1 s PRO 86 CO -0.02 -0.88 0.56 0.44 -0.33 0.00 0.00 177.00 176.77 1su1 n ILE 87 N 5.34 0.25 0.15 2.83 -5.35 -1.26 -4.10 119.36 117.22 1su1 n ILE 87 Ca 0.18 -0.54 0.08 0.00 -0.27 0.00 0.00 62.75 62.20 1su1 n ILE 87 Cb 0.41 1.00 0.06 0.00 -1.74 0.00 0.00 39.64 39.38 1su1 n ILE 87 CO 0.00 0.00 0.00 0.71 -1.76 0.00 0.00 176.55 175.50 1su1 h THR 88 N 0.28 0.32 -2.70 7.28 1.35 -1.90 -2.71 112.91 114.82 1su1 h THR 88 Ca 0.00 -1.49 -0.55 0.00 -0.55 0.00 0.00 66.41 63.82 1su1 h THR 88 Cb 0.24 2.04 0.07 0.00 -1.73 0.00 0.00 68.15 68.77 1su1 h THR 88 CO 0.00 0.18 0.86 0.00 -0.25 0.00 0.00 175.52 176.31 1su1 n ALA 89 N -2.19 2.09 0.26 6.62 0.00 -1.26 -4.50 120.51 121.54 1su1 n ALA 89 Ca 0.01 0.41 0.14 0.00 0.00 0.00 0.00 53.44 54.00 1su1 n ALA 89 Cb 0.63 -2.42 0.38 0.00 0.00 0.00 0.00 19.45 18.04 1su1 n ALA 89 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 1su1 h PRO 90 N 5.65 0.00 -2.61 0.00 0.13 -1.90 0.30 132.00 133.57 1su1 h PRO 90 Ca -0.45 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 64.74 1su1 h PRO 90 Cb 1.23 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.23 1su1 h PRO 90 CO 0.87 0.00 0.37 1.67 -0.23 0.00 0.00 178.00 180.67 1su1 s TRP 91 N -3.38 -0.41 0.29 1.56 -2.14 -1.26 -4.39 118.94 109.20 1su1 s TRP 91 Ca 0.05 0.23 -0.13 0.00 2.66 0.00 0.00 56.10 58.91 1su1 s TRP 91 Cb 0.07 0.56 0.01 0.00 -3.10 0.00 0.00 33.47 31.01 1su1 s TRP 91 CO 0.61 -0.71 0.56 -0.65 -2.66 0.00 0.00 176.95 174.11 1su1 s GLN 92 N -3.42 1.75 0.11 3.25 -0.21 -0.91 -5.02 119.66 115.22 1su1 s GLN 92 Ca 0.04 -1.33 0.04 0.00 0.02 0.00 0.00 55.36 54.13 1su1 s GLN 92 Cb -0.01 0.51 -0.04 0.00 1.00 0.00 0.00 33.01 34.47 1su1 s GLN 92 CO -0.10 -0.76 -0.11 -0.65 -2.12 0.00 0.00 175.29 171.56 1su1 s GLN 93 N -3.58 0.93 -0.07 2.91 -1.52 -1.26 -1.98 119.66 115.08 1su1 s GLN 93 Ca 0.21 -1.25 0.02 0.00 -1.95 0.00 0.00 55.36 52.39 1su1 s GLN 93 Cb -0.02 -0.60 0.02 0.00 -0.22 0.00 0.00 33.01 32.19 1su1 s GLN 93 CO 0.11 0.09 -0.10 0.08 -0.25 0.00 0.00 175.29 175.22 1su1 s VAL 94 N -2.66 1.00 -0.20 1.09 1.01 -0.93 -5.00 120.40 114.70 1su1 s VAL 94 Ca 0.09 -0.37 -0.04 0.00 0.00 0.00 0.00 61.98 61.66 1su1 s VAL 94 Cb -0.02 -0.95 -0.02 0.00 0.00 0.00 0.00 36.38 35.40 1su1 s VAL 94 CO 0.00 0.33 -0.04 -0.76 0.00 0.00 0.00 175.10 174.64 1su1 s LEU 95 N 0.91 3.02 0.00 3.92 1.43 -1.26 -1.11 118.68 125.59 1su1 s LEU 95 Ca -0.10 -0.31 0.00 0.00 -1.03 0.00 0.00 54.13 52.69 1su1 s LEU 95 Cb -0.15 -1.76 0.00 0.00 0.03 0.00 0.00 46.19 44.31 1su1 s LEU 95 CO 0.01 0.04 0.00 0.18 0.23 0.00 0.00 176.35 176.81 1su1 n LEU 96 N 4.42 0.00 0.12 1.79 4.77 -0.09 -5.02 117.00 123.00 1su1 n LEU 96 Ca -0.18 0.00 -0.12 0.00 -0.03 0.00 0.00 56.01 55.68 1su1 n LEU 96 Cb 0.51 0.00 -0.08 0.00 -2.33 0.00 0.00 43.42 41.53 1su1 n LEU 96 CO 0.30 0.00 0.49 -0.33 -1.33 0.00 0.00 177.39 176.52 1su1 h GLU 97 N 0.00 -0.34 0.00 3.23 5.08 -1.99 -3.39 114.58 117.17 1su1 h GLU 97 Ca 0.00 0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1su1 h GLU 97 Cb 0.00 0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.33 1su1 h GLU 97 CO 0.00 0.01 -0.12 1.63 -1.00 0.00 0.00 179.01 179.54 1su1 n LYS 98 N -5.06 0.83 -4.29 2.33 5.02 -1.26 -5.08 118.16 110.64 1su1 n LYS 98 Ca -0.09 -1.11 -0.17 0.00 -2.02 0.00 0.00 58.31 54.93 1su1 n LYS 98 Cb 0.26 -0.74 -0.10 0.00 -0.02 0.00 0.00 35.03 34.43 1su1 n LYS 98 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 1su1 s GLN 99 N -0.59 1.18 -0.06 1.97 -0.21 -1.26 -4.98 119.66 115.71 1su1 s GLN 99 Ca 0.04 -1.47 0.04 0.00 0.02 0.00 0.00 55.36 53.99 1su1 s GLN 99 Cb 0.04 -0.92 0.00 0.00 1.00 0.00 0.00 33.01 33.12 1su1 s GLN 99 CO 0.00 0.15 -0.16 0.50 -2.12 0.00 0.00 175.29 173.66 1su1 s ARG 100 N -3.46 1.94 -0.24 2.91 3.52 -1.26 -0.91 118.95 121.44 1su1 s ARG 100 Ca 0.18 -0.58 -0.07 0.00 -0.13 0.00 0.00 55.73 55.12 1su1 s ARG 100 Cb -0.01 -1.61 -0.03 0.00 -1.56 0.00 0.00 34.95 31.75 1su1 s ARG 100 CO 0.04 0.16 0.07 -0.51 -0.81 0.00 0.00 175.30 174.25 1su1 s LEU 101 N 0.29 3.47 -0.46 -0.88 1.43 -0.26 -0.86 118.68 121.41 1su1 s LEU 101 Ca -0.10 -0.19 -0.15 0.00 -1.03 0.00 0.00 54.13 52.66 1su1 s LEU 101 Cb -0.14 -1.93 0.06 0.00 0.03 0.00 0.00 46.19 44.21 1su1 s LEU 101 CO 0.04 -0.02 0.37 0.12 0.23 0.00 0.00 176.35 177.09 1su1 s PHE 102 N 1.54 3.24 -0.25 0.29 5.36 0.15 -2.20 117.98 126.11 1su1 s PHE 102 Ca 0.06 -0.83 -0.19 0.00 -0.96 0.00 0.00 56.93 55.01 1su1 s PHE 102 Cb -0.15 -3.02 -0.03 0.00 -0.34 0.00 0.00 43.02 39.48 1su1 s PHE 102 CO 0.04 -0.74 0.54 -0.51 -1.46 0.00 0.00 175.22 173.09 1su1 s LEU 103 N 1.66 4.07 0.12 6.12 1.43 -0.84 -0.82 118.68 130.42 1su1 s LEU 103 Ca 0.04 0.59 -0.15 0.00 -1.03 0.00 0.00 54.13 53.59 1su1 s LEU 103 Cb -0.23 -2.72 0.03 0.00 0.03 0.00 0.00 46.19 43.30 1su1 s LEU 103 CO 0.08 -0.29 0.36 0.28 0.23 0.00 0.00 176.35 177.01 1su1 s THR 104 N 2.23 0.08 0.06 5.49 -1.32 -0.54 -2.14 115.64 119.49 1su1 s THR 104 Ca 0.23 -0.68 -0.18 0.00 -1.21 0.00 0.00 61.69 59.85 1su1 s THR 104 Cb -0.16 -1.19 -0.12 0.00 -1.51 0.00 0.00 72.50 69.52 1su1 s THR 104 CO 0.09 -0.37 1.38 -0.74 -2.21 0.00 0.00 174.62 172.77 1su1 h HIS 105 N 2.44 0.59 0.00 9.09 2.76 -1.75 -3.33 115.15 124.95 1su1 h HIS 105 Ca -0.34 -0.17 0.00 0.00 -2.20 0.00 0.00 60.37 57.66 1su1 h HIS 105 Cb 1.25 -0.12 0.00 0.00 1.55 0.00 0.00 27.41 30.08 1su1 h HIS 105 CO 0.34 0.84 0.00 0.41 -1.30 0.00 0.00 177.93 178.22 1su1 n GLY 106 N 0.16 1.12 0.07 5.26 0.00 -1.23 -0.83 105.19 109.74 1su1 n GLY 106 Ca -0.05 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.08 1su1 n GLY 106 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93 1su1 n HIS 107 N 0.00 0.61 -0.09 1.61 1.44 -1.26 -4.42 115.22 113.10 1su1 n HIS 107 Ca 0.00 0.18 -0.11 0.00 -2.01 0.00 0.00 57.72 55.78 1su1 n HIS 107 Cb 0.00 -0.74 -0.04 0.00 0.12 0.00 0.00 29.99 29.33 1su1 n HIS 107 CO 0.00 0.00 0.00 1.28 -2.81 0.00 0.00 176.34 174.81 1su1 n LEU 108 N -2.41 1.91 -4.40 2.39 4.77 -1.26 -4.97 117.00 113.03 1su1 n LEU 108 Ca -0.00 0.41 -0.30 0.00 -0.03 0.00 0.00 56.01 56.09 1su1 n LEU 108 Cb 0.52 -0.79 -0.13 0.00 -2.33 0.00 0.00 43.42 40.69 1su1 n LEU 108 CO 0.41 -0.20 -0.54 -0.36 -1.33 0.00 0.00 177.39 175.37 1su1 s PHE 109 N -2.68 2.40 0.00 -1.77 0.08 -1.26 -4.92 117.98 109.83 1su1 s PHE 109 Ca -0.27 -0.35 0.00 0.00 0.12 0.00 0.00 56.93 56.43 1su1 s PHE 109 Cb 0.05 -1.37 0.00 0.00 -0.57 0.00 0.00 43.02 41.12 1su1 s PHE 109 CO 0.39 0.23 0.00 0.41 -0.10 0.00 0.00 175.22 176.16 1su1 n GLY 110 N 1.42 0.67 0.42 4.36 0.00 -0.46 -3.55 105.19 108.06 1su1 n GLY 110 Ca -0.17 -0.75 0.23 0.00 0.00 0.00 0.00 46.02 45.33 1su1 n GLY 110 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1su1 h PRO 111 N 0.00 0.19 -0.56 1.61 0.11 -1.99 -0.90 132.00 130.46 1su1 h PRO 111 Ca 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.10 1su1 h PRO 111 Cb 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 31.07 1su1 h PRO 111 CO 0.00 0.13 0.00 0.39 -0.21 0.00 0.00 178.00 178.31 1su1 n GLU 112 N -4.40 2.72 -2.76 1.05 1.02 -1.26 -4.63 120.64 112.37 1su1 n GLU 112 Ca 0.18 -2.39 -0.06 0.00 -0.02 0.00 0.00 57.16 54.87 1su1 n GLU 112 Cb 0.78 -1.45 0.02 0.00 -0.02 0.00 0.00 31.44 30.78 1su1 n GLU 112 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 1su1 n ASN 113 N 1.21 -3.24 -4.75 1.62 4.05 -0.37 -5.15 115.26 108.63 1su1 n ASN 113 Ca 0.19 -3.05 -0.41 0.00 0.45 0.00 0.00 54.58 51.76 1su1 n ASN 113 Cb 0.54 1.76 -0.03 0.00 1.23 0.00 0.00 39.78 43.29 1su1 n ASN 113 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 177.26 173.45 1su1 s LEU 114 N 0.30 4.45 0.82 1.20 1.43 -1.06 -1.35 118.68 124.46 1su1 s LEU 114 Ca 0.31 2.44 -0.12 0.00 -1.03 0.00 0.00 54.13 55.73 1su1 s LEU 114 Cb 0.08 -3.62 0.08 0.00 0.03 0.00 0.00 46.19 42.76 1su1 s LEU 114 CO -0.12 -0.45 1.11 -2.84 0.23 0.00 0.00 176.35 174.28 1su1 s PRO 115 N -0.80 1.93 -0.12 1.29 0.02 -1.26 -4.95 135.00 131.11 1su1 s PRO 115 Ca 0.52 0.51 -0.30 0.00 0.02 0.00 0.00 61.00 61.76 1su1 s PRO 115 Cb -0.36 -1.91 -0.02 0.00 0.02 0.00 0.00 34.50 32.23 1su1 s PRO 115 CO 0.42 -1.70 1.14 0.00 -0.33 0.00 0.00 177.00 176.53 1su1 s ALA 116 N -3.23 3.54 0.06 -1.55 0.00 -1.26 -5.00 121.76 114.32 1su1 s ALA 116 Ca 0.61 0.45 0.00 0.00 0.00 0.00 0.00 51.96 53.03 1su1 s ALA 116 Cb -0.14 -3.52 -0.04 0.00 0.00 0.00 0.00 23.12 19.42 1su1 s ALA 116 CO 0.53 -0.85 -0.04 -0.51 0.00 0.00 0.00 175.76 174.89 1su1 s LEU 117 N 2.59 2.43 0.66 0.00 1.43 -1.26 -5.16 118.68 119.37 1su1 s LEU 117 Ca 0.52 -0.88 -0.05 0.00 -1.03 0.00 0.00 54.13 52.69 1su1 s LEU 117 Cb -0.21 0.08 0.05 0.00 0.03 0.00 0.00 46.19 46.14 1su1 s LEU 117 CO 0.17 -0.48 0.96 0.21 0.23 0.00 0.00 176.35 177.44 1su1 s ASN 118 N -2.59 4.99 0.27 2.29 3.04 -1.26 -5.00 114.94 116.67 1su1 s ASN 118 Ca 0.03 0.40 -0.30 0.00 0.04 0.00 0.00 52.86 53.04 1su1 s ASN 118 Cb 0.03 -1.14 -0.10 0.00 -1.54 0.00 0.00 41.25 38.50 1su1 s ASN 118 CO -0.06 -1.45 1.40 -1.58 -3.04 0.00 0.00 177.10 172.37 1su1 s GLN 119 N -5.13 4.29 -0.18 0.43 0.74 -1.26 -2.57 119.66 115.99 1su1 s GLN 119 Ca 0.59 2.27 0.00 0.00 0.05 0.00 0.00 55.36 58.27 1su1 s GLN 119 Cb -0.11 -3.10 0.00 0.00 1.10 0.00 0.00 33.01 30.90 1su1 s GLN 119 CO 0.44 -0.36 0.00 0.09 -0.55 0.00 0.00 175.29 174.91 1su1 n ASN 120 N 1.95 -3.34 -4.96 6.67 4.13 0.12 -5.01 115.26 114.83 1su1 n ASN 120 Ca 0.05 0.04 -0.23 0.00 1.68 0.00 0.00 54.58 56.12 1su1 n ASN 120 Cb 0.41 -0.99 0.04 0.00 -1.54 0.00 0.00 39.78 37.70 1su1 n ASN 120 CO 0.00 0.00 0.00 -1.81 0.28 0.00 0.00 177.26 175.73 1su1 s ASP 121 N -2.61 5.22 -0.11 6.41 1.01 -1.06 -4.60 116.67 120.94 1su1 s ASP 121 Ca 0.00 0.17 0.02 0.00 0.71 0.00 0.00 52.55 53.46 1su1 s ASP 121 Cb 0.00 -1.04 0.01 0.00 1.01 0.00 0.00 42.92 42.90 1su1 s ASP 121 CO 0.00 -1.22 -0.18 -0.69 0.21 0.00 0.00 175.17 173.29 1su1 s VAL 122 N -2.88 1.70 -0.39 -1.27 1.01 -0.04 -0.64 120.40 117.89 1su1 s VAL 122 Ca 0.57 -0.78 -0.21 0.00 0.00 0.00 0.00 61.98 61.56 1su1 s VAL 122 Cb -0.10 -1.52 0.01 0.00 0.00 0.00 0.00 36.38 34.77 1su1 s VAL 122 CO 0.40 0.48 0.65 -0.22 0.00 0.00 0.00 175.10 176.42 1su1 s LEU 123 N 0.77 4.33 -0.30 3.92 2.96 0.97 -0.67 118.68 130.66 1su1 s LEU 123 Ca -0.10 -0.02 -0.08 0.00 -0.22 0.00 0.00 54.13 53.70 1su1 s LEU 123 Cb -0.16 -2.79 -0.01 0.00 0.50 0.00 0.00 46.19 43.74 1su1 s LEU 123 CO 0.01 -0.68 0.12 -0.69 -1.32 0.00 0.00 176.35 173.79 1su1 s VAL 124 N 2.80 4.38 0.22 1.68 1.01 -0.00 -1.45 120.40 129.03 1su1 s VAL 124 Ca 0.24 -0.45 -0.08 0.00 0.00 0.00 0.00 61.98 61.69 1su1 s VAL 124 Cb -0.14 -3.21 -0.02 0.00 0.00 0.00 0.00 36.38 33.01 1su1 s VAL 124 CO 0.17 0.12 0.32 -0.72 0.00 0.00 0.00 175.10 174.98 1su1 s TYR 125 N 1.58 0.64 0.00 5.22 1.13 -0.68 -1.47 117.35 123.77 1su1 s TYR 125 Ca 0.04 -0.96 0.00 0.00 -1.41 0.00 0.00 57.07 54.74 1su1 s TYR 125 Cb -0.17 -0.11 0.00 0.00 -1.10 0.00 0.00 41.96 40.58 1su1 s TYR 125 CO 0.05 -0.82 0.00 0.41 -2.51 0.00 0.00 175.55 172.68 1su1 n GLY 126 N -0.31 2.48 4.86 5.49 0.00 -0.01 -4.05 105.19 113.66 1su1 n GLY 126 Ca -0.01 -0.14 0.00 0.00 0.00 0.00 0.00 46.02 45.86 1su1 n GLY 126 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 1su1 n HIS 127 N 0.00 0.00 0.21 1.61 -0.00 -1.07 -4.40 115.22 111.56 1su1 n HIS 127 Ca 0.00 0.00 0.10 0.00 -0.00 0.00 0.00 57.72 57.82 1su1 n HIS 127 Cb 0.00 0.00 0.15 0.00 -0.00 0.00 0.00 29.99 30.14 1su1 n HIS 127 CO 0.00 0.00 0.00 1.79 -0.00 0.00 0.00 176.34 178.13 1su1 h THR 128 N 0.00 0.16 -1.16 3.57 1.35 -1.93 -3.47 112.91 111.42 1su1 h THR 128 Ca 0.00 -1.22 -0.27 0.00 -0.55 0.00 0.00 66.41 64.37 1su1 h THR 128 Cb 0.00 2.07 -0.07 0.00 -1.73 0.00 0.00 68.15 68.42 1su1 h THR 128 CO 0.00 0.09 -0.29 1.41 -0.25 0.00 0.00 175.52 176.48 1su1 n HIS 129 N -3.12 -0.26 -4.02 4.73 8.25 -1.26 -4.82 115.22 114.71 1su1 n HIS 129 Ca 0.04 0.00 -0.31 0.00 -0.26 0.00 0.00 57.72 57.19 1su1 n HIS 129 Cb 0.57 -2.63 -0.16 0.00 1.12 0.00 0.00 29.99 28.88 1su1 n HIS 129 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 1su1 s LEU 130 N -3.41 1.99 0.34 2.41 1.43 -1.26 -2.07 118.68 118.12 1su1 s LEU 130 Ca 0.00 -0.68 -0.28 0.00 -1.03 0.00 0.00 54.13 52.14 1su1 s LEU 130 Cb 0.00 -1.24 -0.10 0.00 0.03 0.00 0.00 46.19 44.88 1su1 s LEU 130 CO 0.00 -0.09 1.34 -2.16 0.23 0.00 0.00 176.35 175.68 1su1 s PRO 131 N 1.42 4.28 -0.03 1.29 0.04 -1.26 -4.50 135.00 136.25 1su1 s PRO 131 Ca 0.02 2.29 -0.08 0.00 0.04 0.00 0.00 61.00 63.27 1su1 s PRO 131 Cb -0.14 -3.03 0.01 0.00 0.04 0.00 0.00 34.50 31.38 1su1 s PRO 131 CO -0.10 -0.28 0.18 0.08 0.04 0.00 0.00 177.00 176.93 1su1 s VAL 132 N -1.14 0.05 -0.36 -0.36 1.01 -0.23 -4.93 120.40 114.44 1su1 s VAL 132 Ca 0.50 -0.39 0.05 0.00 0.00 0.00 0.00 61.98 62.13 1su1 s VAL 132 Cb -0.41 -0.40 0.19 0.00 0.00 0.00 0.00 36.38 35.76 1su1 s VAL 132 CO 0.55 -0.22 0.68 0.00 0.00 0.00 0.00 175.10 176.12 1su1 s ALA 133 N -0.79 -2.69 0.02 5.51 0.00 -1.25 -1.12 121.76 121.45 1su1 s ALA 133 Ca -0.09 0.65 -0.29 0.00 0.00 0.00 0.00 51.96 52.24 1su1 s ALA 133 Cb -0.05 -2.71 0.10 0.00 0.00 0.00 0.00 23.12 20.46 1su1 s ALA 133 CO 0.01 -2.12 1.00 -1.83 0.00 0.00 0.00 175.76 172.83 1su1 s GLU 134 N 2.23 0.82 -0.17 0.00 -1.05 -0.94 -4.52 118.70 115.07 1su1 s GLU 134 Ca 0.15 -0.38 -0.19 0.00 -0.15 0.00 0.00 54.97 54.39 1su1 s GLU 134 Cb -0.05 0.33 -0.03 0.00 -0.44 0.00 0.00 34.13 33.93 1su1 s GLU 134 CO -0.15 -0.37 0.53 -1.14 0.95 0.00 0.00 175.26 175.09 1su1 s GLN 135 N -3.00 4.26 -0.34 -4.83 0.74 -1.26 -0.94 119.66 114.29 1su1 s GLN 135 Ca 0.09 0.48 0.03 0.00 0.05 0.00 0.00 55.36 56.01 1su1 s GLN 135 Cb -0.00 -3.52 0.10 0.00 1.10 0.00 0.00 33.01 30.69 1su1 s GLN 135 CO -0.04 -0.05 0.06 1.03 -0.55 0.00 0.00 175.29 175.74 1su1 s ARG 136 N 1.30 1.39 7.38 1.67 0.52 0.17 -4.95 118.95 126.42 1su1 s ARG 136 Ca 0.26 -1.79 0.00 0.00 -0.52 0.00 0.00 55.73 53.68 1su1 s ARG 136 Cb -0.15 -3.05 0.00 0.00 0.52 0.00 0.00 34.95 32.27 1su1 s ARG 136 CO 0.10 -0.95 0.00 0.41 0.02 0.00 0.00 175.30 174.88 1su1 n GLY 137 N 4.30 2.10 0.38 -3.53 0.00 -1.26 -3.23 105.19 103.95 1su1 n GLY 137 Ca 0.03 -0.39 0.08 0.00 0.00 0.00 0.00 46.02 45.74 1su1 n GLY 137 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1su1 n GLU 138 N 8.30 1.66 -4.57 1.61 0.00 -1.26 -5.00 120.64 121.38 1su1 n GLU 138 Ca 0.00 -0.84 -0.26 0.00 0.00 0.00 0.00 57.16 56.06 1su1 n GLU 138 Cb 0.00 -1.28 -0.10 0.00 0.00 0.00 0.00 31.44 30.06 1su1 n GLU 138 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.13 178.09 1su1 s ILE 139 N -1.88 1.48 -0.10 3.84 -4.36 -1.20 -0.70 121.20 118.29 1su1 s ILE 139 Ca 0.14 -2.00 -0.03 0.00 -0.26 0.00 0.00 60.65 58.50 1su1 s ILE 139 Cb 0.13 -2.76 -0.03 0.00 1.25 0.00 0.00 42.46 41.04 1su1 s ILE 139 CO 0.40 0.00 0.01 -0.36 0.24 0.00 0.00 174.94 175.23 1su1 s PHE 140 N -2.98 3.19 -0.10 1.37 0.08 0.19 -0.66 117.98 119.07 1su1 s PHE 140 Ca 0.31 0.18 -0.01 0.00 0.12 0.00 0.00 56.93 57.53 1su1 s PHE 140 Cb 0.08 -1.83 -0.03 0.00 -0.57 0.00 0.00 43.02 40.67 1su1 s PHE 140 CO 0.15 0.44 -0.06 -1.01 -0.10 0.00 0.00 175.22 174.64 1su1 s HIS 141 N -0.75 2.98 -0.06 0.36 3.76 -0.12 -0.02 115.29 121.45 1su1 s HIS 141 Ca 0.12 -0.09 -0.02 0.00 -0.15 0.00 0.00 55.06 54.91 1su1 s HIS 141 Cb -0.12 -1.80 0.04 0.00 1.11 0.00 0.00 32.58 31.82 1su1 s HIS 141 CO 0.02 0.21 0.12 0.12 -0.85 0.00 0.00 174.74 174.36 1su1 s PHE 142 N -0.41 -0.09 -0.12 1.40 5.36 -0.53 -2.22 117.98 121.36 1su1 s PHE 142 Ca 0.06 0.44 -0.02 0.00 -0.96 0.00 0.00 56.93 56.45 1su1 s PHE 142 Cb -0.12 -0.27 0.04 0.00 -0.34 0.00 0.00 43.02 42.33 1su1 s PHE 142 CO 0.02 -0.21 0.03 1.21 -1.46 0.00 0.00 175.22 174.81 1su1 s ASN 143 N 1.87 2.02 0.16 6.13 3.84 -0.27 -1.69 114.94 126.98 1su1 s ASN 143 Ca -0.01 -0.34 0.16 0.00 0.21 0.00 0.00 52.86 52.88 1su1 s ASN 143 Cb -0.12 -0.44 0.75 0.00 -0.55 0.00 0.00 41.25 40.89 1su1 s ASN 143 CO -0.05 -0.25 1.50 -2.65 -2.79 0.00 0.00 177.10 172.87 1su1 n PRO 144 N 5.15 0.10 -0.05 0.43 -0.02 -1.26 -1.06 135.00 138.28 1su1 n PRO 144 Ca -0.07 0.44 0.01 0.00 -2.02 0.00 0.00 63.50 61.86 1su1 n PRO 144 Cb 0.49 -1.73 -0.00 0.00 -0.02 0.00 0.00 33.50 32.24 1su1 n PRO 144 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1su1 n GLY 145 N -0.58 -2.02 3.87 -1.23 0.00 -1.26 -3.64 105.19 100.33 1su1 n GLY 145 Ca 0.01 -1.40 -0.36 0.00 0.00 0.00 0.00 46.02 44.27 1su1 n GLY 145 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1su1 s SER 146 N -3.66 6.49 0.00 1.61 0.15 -1.26 -4.26 113.70 112.77 1su1 s SER 146 Ca 0.00 0.58 0.29 0.00 0.70 0.00 0.00 55.95 57.52 1su1 s SER 146 Cb 0.00 -2.11 1.33 0.00 -1.71 0.00 0.00 66.02 63.54 1su1 s SER 146 CO 0.00 0.35 1.92 1.33 1.20 0.00 0.00 173.24 178.04 1su1 n VAL 147 N 1.69 0.00 0.00 4.45 0.24 -1.00 -1.64 118.33 122.07 1su1 n VAL 147 Ca -0.16 -0.06 0.00 0.00 -2.04 0.00 0.00 64.34 62.08 1su1 n VAL 147 Cb 0.54 -0.16 0.00 0.00 -1.47 0.00 0.00 33.84 32.75 1su1 n VAL 147 CO 0.00 0.00 0.00 -1.54 -2.14 0.00 0.00 176.83 173.15 1su1 n SER 148 N -0.94 1.49 -3.17 -1.34 3.41 -1.25 -4.65 113.62 107.17 1su1 n SER 148 Ca 0.16 0.00 -0.21 0.00 -0.26 0.00 0.00 58.87 58.56 1su1 n SER 148 Cb 0.26 0.19 -0.04 0.00 -0.26 0.00 0.00 64.21 64.36 1su1 n SER 148 CO 0.00 0.00 0.00 -0.38 -0.16 0.00 0.00 175.04 174.50 1su1 n ILE 149 N -0.81 0.20 -1.54 -1.33 5.41 -1.26 -4.69 119.36 115.35 1su1 n ILE 149 Ca 0.00 -4.61 -0.36 0.00 1.00 0.00 0.00 62.75 58.78 1su1 n ILE 149 Cb 0.11 -0.82 0.09 0.00 -0.71 0.00 0.00 39.64 38.31 1su1 n ILE 149 CO 0.00 0.00 0.00 -2.16 0.00 0.00 0.00 176.55 174.39 1su1 s PRO 150 N -2.30 2.25 0.43 0.38 0.04 -1.26 -4.81 135.00 129.73 1su1 s PRO 150 Ca 0.40 1.93 0.06 0.00 0.04 0.00 0.00 61.00 63.43 1su1 s PRO 150 Cb 0.30 -1.83 -0.06 0.00 0.04 0.00 0.00 34.50 32.95 1su1 s PRO 150 CO -0.09 -1.79 0.06 0.15 0.04 0.00 0.00 177.00 175.37 1su1 s LYS 151 N -3.66 2.06 -1.36 4.56 3.01 -0.88 -4.77 119.74 118.70 1su1 s LYS 151 Ca 0.79 -2.08 0.00 0.00 -1.01 0.00 0.00 55.97 53.67 1su1 s LYS 151 Cb -0.34 -1.72 0.00 0.00 -1.01 0.00 0.00 37.83 34.77 1su1 s LYS 151 CO 0.43 -0.11 0.00 0.41 0.51 0.00 0.00 175.35 176.59 1su1 n GLY 152 N -1.08 1.00 2.31 -3.33 0.00 -1.26 -2.87 105.19 99.95 1su1 n GLY 152 Ca -0.06 -0.38 -0.01 0.00 0.00 0.00 0.00 46.02 45.58 1su1 n GLY 152 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1su1 n GLY 153 N -1.24 0.43 3.89 -0.02 0.00 -1.26 -5.02 105.19 101.96 1su1 n GLY 153 Ca -0.14 -0.12 -0.29 0.00 0.00 0.00 0.00 46.02 45.47 1su1 n GLY 153 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1su1 s ASN 154 N -2.15 6.15 0.59 1.61 0.01 -1.14 -5.07 114.94 114.94 1su1 s ASN 154 Ca 0.00 1.12 -0.11 0.00 -0.71 0.00 0.00 52.86 53.16 1su1 s ASN 154 Cb 0.00 -2.27 -0.04 0.00 0.41 0.00 0.00 41.25 39.34 1su1 s ASN 154 CO 0.00 -0.77 0.99 -2.84 -1.51 0.00 0.00 177.10 172.97 1su1 s PRO 155 N -4.97 3.64 0.37 -0.60 0.02 -1.26 -4.66 135.00 127.54 1su1 s PRO 155 Ca 0.51 0.71 -0.28 0.00 0.02 0.00 0.00 61.00 61.96 1su1 s PRO 155 Cb -0.11 -2.13 -0.11 0.00 0.02 0.00 0.00 34.50 32.18 1su1 s PRO 155 CO 0.49 -0.48 1.49 0.00 -0.33 0.00 0.00 177.00 178.17 1su1 s ALA 156 N -3.04 3.58 0.20 -1.55 0.00 -1.26 -4.82 121.76 114.87 1su1 s ALA 156 Ca 0.55 1.58 -0.04 0.00 0.00 0.00 0.00 51.96 54.04 1su1 s ALA 156 Cb -0.11 -3.61 -0.03 0.00 0.00 0.00 0.00 23.12 19.37 1su1 s ALA 156 CO 0.50 -1.05 0.20 -1.54 0.00 0.00 0.00 175.76 173.86 1su1 s SER 157 N -0.11 0.11 0.31 0.00 1.04 -0.65 -0.70 113.70 113.71 1su1 s SER 157 Ca 0.53 -1.26 0.07 0.00 0.48 0.00 0.00 55.95 55.77 1su1 s SER 157 Cb -0.47 0.41 -0.03 0.00 0.10 0.00 0.00 66.02 66.04 1su1 s SER 157 CO 0.62 -0.89 0.25 0.00 0.98 0.00 0.00 173.24 174.20 1su1 n TYR 158 N -0.27 -0.65 -4.21 5.02 4.11 -0.48 -3.27 117.16 117.40 1su1 n TYR 158 Ca 0.00 -2.58 -0.12 0.00 -0.00 0.00 0.00 57.90 55.20 1su1 n TYR 158 Cb 0.65 0.24 -0.10 0.00 -0.00 0.00 0.00 39.34 40.13 1su1 n TYR 158 CO 0.00 0.00 0.00 0.20 -0.00 0.00 0.00 176.86 177.06 1su1 s GLY 159 N -3.17 1.15 -0.04 -7.48 0.00 0.44 -1.03 107.32 97.19 1su1 s GLY 159 Ca 0.35 -1.55 -0.14 0.00 0.00 0.00 0.00 44.72 43.38 1su1 s GLY 159 CO 0.25 -1.48 0.32 -0.29 0.00 0.00 0.00 173.10 171.90 1su1 s MET 160 N -3.96 0.61 -0.18 2.90 1.75 -0.66 -0.16 119.30 119.61 1su1 s MET 160 Ca 0.24 -0.04 0.01 0.00 -1.25 0.00 0.00 55.69 54.65 1su1 s MET 160 Cb 0.07 0.27 0.02 0.00 2.84 0.00 0.00 34.83 38.03 1su1 s MET 160 CO 0.03 -0.15 -0.20 -1.17 -0.65 0.00 0.00 175.02 172.88 1su1 s LEU 161 N -0.99 2.10 -0.63 4.11 1.98 0.12 -1.42 118.68 123.96 1su1 s LEU 161 Ca -0.11 -0.64 0.05 0.00 -2.89 0.00 0.00 54.13 50.54 1su1 s LEU 161 Cb -0.05 -1.46 0.16 0.00 0.66 0.00 0.00 46.19 45.51 1su1 s LEU 161 CO 0.03 -0.00 0.41 -0.62 -1.89 0.00 0.00 176.35 174.29 1su1 s ASP 162 N 1.29 4.40 0.00 3.68 2.15 -0.72 -1.57 116.67 125.90 1su1 s ASP 162 Ca 0.05 -3.54 0.00 0.00 0.43 0.00 0.00 52.55 49.49 1su1 s ASP 162 Cb -0.13 -1.52 0.00 0.00 -0.30 0.00 0.00 42.92 40.97 1su1 s ASP 162 CO -0.12 -0.13 0.00 0.59 -0.17 0.00 0.00 175.17 175.33 1su1 n ASN 163 N 2.38 0.00 -0.05 -0.34 3.02 -0.01 -3.22 115.26 117.05 1su1 n ASN 163 Ca 0.16 0.00 0.02 0.00 -0.03 0.00 0.00 54.58 54.74 1su1 n ASN 163 Cb 0.35 0.00 0.03 0.00 -0.61 0.00 0.00 39.78 39.55 1su1 n ASN 163 CO 0.00 0.00 0.00 -0.90 -2.62 0.00 0.00 177.26 173.74 1su1 n ASP 164 N 2.43 1.67 -4.05 6.41 5.68 -1.26 -4.82 116.55 122.61 1su1 n ASP 164 Ca 0.00 -2.10 -0.21 0.00 -0.50 0.00 0.00 54.79 51.98 1su1 n ASP 164 Cb 0.00 -0.11 -0.15 0.00 -1.14 0.00 0.00 41.12 39.72 1su1 n ASP 164 CO 0.00 0.00 0.00 -0.69 -1.33 0.00 0.00 177.20 175.18 1su1 s VAL 165 N -1.22 0.92 -0.18 2.12 1.01 -1.20 -1.72 120.40 120.13 1su1 s VAL 165 Ca 0.07 -0.47 -0.03 0.00 0.00 0.00 0.00 61.98 61.55 1su1 s VAL 165 Cb 0.06 -0.79 -0.02 0.00 0.00 0.00 0.00 36.38 35.64 1su1 s VAL 165 CO 0.01 0.27 -0.06 -0.76 0.00 0.00 0.00 175.10 174.56 1su1 s LEU 166 N -0.10 3.00 -0.02 3.92 1.43 -0.23 -1.76 118.68 124.92 1su1 s LEU 166 Ca 0.01 -0.28 0.05 0.00 -1.03 0.00 0.00 54.13 52.89 1su1 s LEU 166 Cb -0.06 -1.73 -0.01 0.00 0.03 0.00 0.00 46.19 44.41 1su1 s LEU 166 CO 0.00 0.09 -0.17 -0.44 0.23 0.00 0.00 176.35 176.06 1su1 s SER 167 N 0.82 1.98 -0.24 2.29 0.01 -0.51 -1.08 113.70 116.98 1su1 s SER 167 Ca -0.02 -0.31 -0.13 0.00 1.31 0.00 0.00 55.95 56.81 1su1 s SER 167 Cb -0.15 -0.27 -0.04 0.00 0.21 0.00 0.00 66.02 65.77 1su1 s SER 167 CO 0.01 0.20 0.27 -0.69 0.41 0.00 0.00 173.24 173.44 1su1 s VAL 168 N -0.33 5.28 -0.06 3.43 1.01 0.18 -1.65 120.40 128.26 1su1 s VAL 168 Ca 0.05 0.41 0.05 0.00 0.00 0.00 0.00 61.98 62.48 1su1 s VAL 168 Cb -0.07 -3.61 -0.00 0.00 0.00 0.00 0.00 36.38 32.70 1su1 s VAL 168 CO -0.00 0.28 -0.21 -0.63 0.00 0.00 0.00 175.10 174.54 1su1 s ILE 169 N 1.36 1.74 0.29 2.22 1.01 -0.19 -0.56 121.20 127.07 1su1 s ILE 169 Ca 0.12 -0.87 -0.30 0.00 0.00 0.00 0.00 60.65 59.61 1su1 s ILE 169 Cb -0.14 -1.50 -0.11 0.00 0.01 0.00 0.00 42.46 40.72 1su1 s ILE 169 CO 0.07 0.49 1.52 0.00 0.00 0.00 0.00 174.94 177.02 1su1 s ALA 170 N 0.12 3.67 0.28 9.38 0.00 -0.08 -1.39 121.76 133.74 1su1 s ALA 170 Ca -0.09 1.48 0.04 0.00 0.00 0.00 0.00 51.96 53.40 1su1 s ALA 170 Cb -0.14 -3.61 0.40 0.00 0.00 0.00 0.00 23.12 19.77 1su1 s ALA 170 CO 0.04 -0.90 1.69 -0.07 0.00 0.00 0.00 175.76 176.52 1su1 h LEU 171 N 4.59 0.38 0.00 0.00 3.38 -1.24 -1.63 115.31 120.78 1su1 h LEU 171 Ca -0.47 -0.15 0.00 0.00 0.09 0.00 0.00 57.88 57.35 1su1 h LEU 171 Cb 1.22 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.87 1su1 h LEU 171 CO 0.76 0.72 -0.16 -0.55 0.09 0.00 0.00 178.44 179.30 1su1 h ASN 172 N 0.31 0.00 0.05 -0.43 7.08 -1.92 -3.40 115.58 117.27 1su1 h ASN 172 Ca 0.03 0.00 -0.10 0.00 -3.08 0.00 0.00 56.30 53.16 1su1 h ASN 172 Cb 0.79 0.00 -0.01 0.00 -2.08 0.00 0.00 38.32 37.02 1su1 h ASN 172 CO 0.06 0.47 -0.31 0.44 -2.08 0.00 0.00 177.43 176.02 1su1 h ASP 173 N -0.78 0.39 -1.05 6.14 3.45 -1.96 -3.46 116.42 119.14 1su1 h ASP 173 Ca 0.00 -0.14 -0.19 0.00 0.43 0.00 0.00 57.03 57.13 1su1 h ASP 173 Cb 0.16 -0.11 -0.03 0.00 -0.56 0.00 0.00 39.33 38.79 1su1 h ASP 173 CO 0.00 0.69 -0.22 0.00 -1.57 0.00 0.00 179.24 178.14 1su1 n GLN 174 N -4.09 -0.71 -3.50 3.56 6.02 -0.61 -5.01 117.38 113.03 1su1 n GLN 174 Ca -0.01 0.57 -0.31 0.00 -0.01 0.00 0.00 57.00 57.24 1su1 n GLN 174 Cb 0.43 -4.54 -0.04 0.00 1.02 0.00 0.00 30.24 27.10 1su1 n GLN 174 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 177.06 174.51 1su1 s SER 175 N -2.68 6.51 -0.26 1.08 1.04 -1.26 -4.77 113.70 113.36 1su1 s SER 175 Ca 0.00 0.72 -0.29 0.00 0.48 0.00 0.00 55.95 56.86 1su1 s SER 175 Cb 0.00 -2.14 -0.01 0.00 0.10 0.00 0.00 66.02 63.97 1su1 s SER 175 CO 0.00 -0.06 1.34 -0.63 0.98 0.00 0.00 173.24 174.86 1su1 s ILE 176 N -1.84 4.11 -0.05 -1.02 -1.09 -1.26 -0.91 121.20 119.14 1su1 s ILE 176 Ca 0.44 1.27 0.03 0.00 -2.23 0.00 0.00 60.65 60.16 1su1 s ILE 176 Cb -0.11 -4.06 -0.25 0.00 -1.58 0.00 0.00 42.46 36.46 1su1 s ILE 176 CO 0.25 -0.38 0.65 0.40 -1.23 0.00 0.00 174.94 174.63 1su1 h ILE 177 N 5.88 0.88 -1.49 2.92 2.04 -1.19 -3.48 117.51 123.08 1su1 h ILE 177 Ca -0.27 -2.65 0.10 0.00 1.00 0.00 0.00 64.86 63.04 1su1 h ILE 177 Cb 1.11 2.54 -0.24 0.00 -0.74 0.00 0.00 36.82 39.49 1su1 h ILE 177 CO 1.02 0.70 0.60 0.00 0.00 0.00 0.00 178.15 180.47 1su1 s ALA 178 N -2.60 -1.96 0.01 1.87 0.00 -1.15 -4.98 121.76 112.95 1su1 s ALA 178 Ca -0.10 1.64 -0.26 0.00 0.00 0.00 0.00 51.96 53.24 1su1 s ALA 178 Cb 0.07 -0.86 0.06 0.00 0.00 0.00 0.00 23.12 22.39 1su1 s ALA 178 CO 0.81 -0.29 0.58 1.14 0.00 0.00 0.00 175.76 178.00 1su1 s GLN 179 N -1.04 1.05 -0.05 0.00 -2.07 -1.26 0.51 119.66 116.81 1su1 s GLN 179 Ca -0.00 -0.05 -0.06 0.00 -1.82 0.00 0.00 55.36 53.43 1su1 s GLN 179 Cb -0.01 0.49 0.01 0.00 -1.09 0.00 0.00 33.01 32.41 1su1 s GLN 179 CO -0.00 -0.36 0.15 0.54 -1.32 0.00 0.00 175.29 174.30 1su1 s VAL 180 N -1.99 0.01 -0.18 3.63 0.11 -0.24 -4.82 120.40 116.92 1su1 s VAL 180 Ca -0.08 -0.11 -0.13 0.00 -2.93 0.00 0.00 61.98 58.74 1su1 s VAL 180 Cb -0.01 -0.26 -0.05 0.00 -1.53 0.00 0.00 36.38 34.54 1su1 s VAL 180 CO 0.02 -0.06 0.24 0.00 -3.33 0.00 0.00 175.10 171.98 1su1 s ALA 181 N -0.15 3.62 -0.46 1.54 0.00 -1.26 -1.07 121.76 123.98 1su1 s ALA 181 Ca -0.02 -0.56 0.15 0.00 0.00 0.00 0.00 51.96 51.53 1su1 s ALA 181 Cb -0.02 -2.34 0.77 0.00 0.00 0.00 0.00 23.12 21.53 1su1 s ALA 181 CO 0.00 0.06 1.69 0.44 0.00 0.00 0.00 175.76 177.95 1su1 n ILE 182 N 3.68 2.49 -1.82 0.00 -5.35 -0.70 -5.00 119.36 112.66 1su1 n ILE 182 Ca -0.13 -1.40 -0.41 0.00 -0.27 0.00 0.00 62.75 60.53 1su1 n ILE 182 Cb 0.52 -0.17 -0.01 0.00 -1.74 0.00 0.00 39.64 38.24 1su1 n ILE 182 CO 0.00 0.00 0.00 0.20 -1.76 0.00 0.00 176.55 174.99 1su1 s ASN 183 N -0.93 6.40 0.00 7.28 0.01 -1.26 -5.05 114.94 121.38 1su1 s ASN 183 Ca 0.52 2.95 0.15 0.00 -0.71 0.00 0.00 52.86 55.78 1su1 s ASN 183 Cb 0.39 -2.65 0.12 0.00 0.41 0.00 0.00 41.25 39.52 1su1 s ASN 183 CO 0.17 -0.87 0.98 -0.81 -1.51 0.00 0.00 177.10 175.07