#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rjj n ALA 2 N 0.00 -2.65 -0.09 -5.12 0.00 -1.26 -4.84 120.51 106.54 1rjj n ALA 2 Ca 0.00 -0.35 -0.11 0.00 0.00 0.00 0.00 53.44 52.98 1rjj n ALA 2 Cb 0.00 -2.31 -0.04 0.00 0.00 0.00 0.00 19.45 17.11 1rjj n ALA 2 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1rjj h THR 3 N -1.43 1.25 0.00 0.00 1.03 -1.93 -3.46 112.91 108.38 1rjj h THR 3 Ca -0.62 -0.87 0.00 0.00 -0.01 0.00 0.00 66.41 64.91 1rjj h THR 3 Cb 1.36 1.28 0.00 0.00 -1.07 0.00 0.00 68.15 69.72 1rjj h THR 3 CO 0.44 0.28 0.00 -1.20 -0.01 0.00 0.00 175.52 175.03 1rjj n SER 4 N -4.62 0.00 -4.93 0.00 7.64 -1.22 -5.05 113.62 105.44 1rjj n SER 4 Ca -0.03 0.00 -0.25 0.00 1.01 0.00 0.00 58.87 59.60 1rjj n SER 4 Cb 0.23 0.00 0.06 0.00 -1.01 0.00 0.00 64.21 63.50 1rjj n SER 4 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1rjj s GLY 5 N -0.30 1.71 -0.05 0.23 0.00 -0.67 -4.36 107.32 103.88 1rjj s GLY 5 Ca 0.00 -0.99 0.02 0.00 0.00 0.00 0.00 44.72 43.75 1rjj s GLY 5 CO 0.00 -0.60 -0.09 -0.12 0.00 0.00 0.00 173.10 172.29 1rjj s PHE 6 N -3.18 1.13 -0.23 1.90 2.19 -0.70 -1.13 117.98 117.96 1rjj s PHE 6 Ca 0.60 -0.36 -0.11 0.00 0.33 0.00 0.00 56.93 57.39 1rjj s PHE 6 Cb -0.11 -0.86 -0.05 0.00 -1.31 0.00 0.00 43.02 40.70 1rjj s PHE 6 CO 0.44 -0.21 0.16 0.21 1.83 0.00 0.00 175.22 177.65 1rjj s LYS 7 N 0.62 4.09 -0.17 10.12 2.20 -1.21 -0.54 119.74 134.86 1rjj s LYS 7 Ca -0.11 -0.25 0.01 0.00 -0.36 0.00 0.00 55.97 55.26 1rjj s LYS 7 Cb -0.14 -3.52 0.02 0.00 -1.51 0.00 0.00 37.83 32.68 1rjj s LYS 7 CO 0.02 0.09 -0.20 -1.01 -0.36 0.00 0.00 175.35 173.89 1rjj s HIS 8 N 0.96 2.74 0.01 4.03 3.76 0.70 -2.97 115.29 124.51 1rjj s HIS 8 Ca 0.08 -1.56 0.02 0.00 -0.15 0.00 0.00 55.06 53.45 1rjj s HIS 8 Cb -0.13 -1.88 -0.01 0.00 1.11 0.00 0.00 32.58 31.66 1rjj s HIS 8 CO 0.04 -0.75 -0.06 -1.17 -0.85 0.00 0.00 174.74 171.95 1rjj s LEU 9 N 1.16 2.09 -0.03 0.89 0.20 -1.15 0.55 118.68 122.38 1rjj s LEU 9 Ca 0.02 -0.23 0.04 0.00 0.69 0.00 0.00 54.13 54.64 1rjj s LEU 9 Cb -0.14 -0.21 -0.00 0.00 -0.43 0.00 0.00 46.19 45.41 1rjj s LEU 9 CO -0.10 -0.03 -0.14 0.54 -0.29 0.00 0.00 176.35 176.33 1rjj s VAL 10 N -0.52 1.15 -0.16 1.68 0.11 -1.15 -2.00 120.40 119.52 1rjj s VAL 10 Ca -0.02 -0.57 -0.01 0.00 -2.93 0.00 0.00 61.98 58.45 1rjj s VAL 10 Cb -0.04 -1.00 -0.01 0.00 -1.53 0.00 0.00 36.38 33.80 1rjj s VAL 10 CO -0.00 0.34 -0.11 -0.69 -3.33 0.00 0.00 175.10 171.30 1rjj s VAL 11 N 0.04 3.04 0.05 2.04 1.01 0.13 -2.52 120.40 124.20 1rjj s VAL 11 Ca -0.02 -0.64 0.01 0.00 0.00 0.00 0.00 61.98 61.32 1rjj s VAL 11 Cb -0.10 -2.31 -0.03 0.00 0.00 0.00 0.00 36.38 33.95 1rjj s VAL 11 CO 0.01 0.50 -0.05 0.68 0.00 0.00 0.00 175.10 176.24 1rjj s VAL 12 N 0.72 0.36 0.15 2.92 -7.23 -0.96 -2.01 120.40 114.35 1rjj s VAL 12 Ca -0.05 -1.34 0.08 0.00 -1.81 0.00 0.00 61.98 58.85 1rjj s VAL 12 Cb -0.15 -0.90 -0.04 0.00 0.56 0.00 0.00 36.38 35.85 1rjj s VAL 12 CO 0.02 -0.64 -0.17 -0.54 -0.31 0.00 0.00 175.10 173.46 1rjj s LYS 13 N -2.47 1.18 0.14 4.82 1.02 -1.24 -2.87 119.74 120.31 1rjj s LYS 13 Ca -0.04 -1.34 0.07 0.00 0.02 0.00 0.00 55.97 54.68 1rjj s LYS 13 Cb -0.03 -1.18 -0.04 0.00 -0.52 0.00 0.00 37.83 36.06 1rjj s LYS 13 CO -0.03 0.24 -0.03 -0.59 -0.92 0.00 0.00 175.35 174.01 1rjj s PHE 14 N -2.06 2.83 0.00 3.18 -0.12 -1.26 0.13 117.98 120.68 1rjj s PHE 14 Ca 0.13 -0.13 0.00 0.00 -0.05 0.00 0.00 56.93 56.88 1rjj s PHE 14 Cb -0.05 -1.41 0.00 0.00 -0.63 0.00 0.00 43.02 40.92 1rjj s PHE 14 CO 0.05 0.49 0.00 0.36 -0.05 0.00 0.00 175.22 176.07 1rjj n LYS 15 N 0.23 2.72 -0.08 1.99 2.85 -1.26 -4.77 118.16 119.84 1rjj n LYS 15 Ca -0.11 0.00 -0.10 0.00 -1.05 0.00 0.00 58.31 57.05 1rjj n LYS 15 Cb 0.54 -0.72 -0.05 0.00 -0.65 0.00 0.00 35.03 34.15 1rjj n LYS 15 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 1rjj n GLU 16 N -0.84 0.49 0.00 -1.58 1.02 -1.26 -4.99 120.64 113.48 1rjj n GLU 16 Ca 0.00 0.53 0.00 0.00 -0.02 0.00 0.00 57.16 57.67 1rjj n GLU 16 Cb 0.00 -1.70 0.00 0.00 -0.02 0.00 0.00 31.44 29.72 1rjj n GLU 16 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 1rjj n ASP 17 N -4.55 0.00 -4.40 1.62 5.68 -1.26 -5.09 116.55 108.54 1rjj n ASP 17 Ca -0.16 0.00 -0.51 0.00 -0.50 0.00 0.00 54.79 53.63 1rjj n ASP 17 Cb 0.41 0.00 -0.09 0.00 -1.14 0.00 0.00 41.12 40.29 1rjj n ASP 17 CO 0.00 0.00 0.00 0.41 -1.33 0.00 0.00 177.20 176.28 1rjj n THR 18 N 0.00 0.09 -2.35 2.12 -1.04 -1.26 -4.81 114.28 107.03 1rjj n THR 18 Ca 0.00 -0.19 -0.35 0.00 -2.04 0.00 0.00 64.05 61.46 1rjj n THR 18 Cb 0.00 -1.25 -0.04 0.00 -1.82 0.00 0.00 70.33 67.22 1rjj n THR 18 CO 0.00 0.00 0.00 -1.59 -0.64 0.00 0.00 175.07 172.84 1rjj s LYS 19 N 6.70 3.21 0.40 -2.82 0.00 -1.26 -4.78 119.74 121.19 1rjj s LYS 19 Ca 1.15 -0.98 0.08 0.00 0.00 0.00 0.00 55.97 56.22 1rjj s LYS 19 Cb -1.04 -5.28 0.86 0.00 0.00 0.00 0.00 37.83 32.37 1rjj s LYS 19 CO 0.52 -2.76 2.00 -0.39 0.00 0.00 0.00 175.35 174.71 1rjj h VAL 20 N 6.72 1.01 -0.59 1.79 -1.51 -1.98 -1.14 116.25 120.55 1rjj h VAL 20 Ca 0.20 -0.21 -0.10 0.00 -1.23 0.00 0.00 66.70 65.37 1rjj h VAL 20 Cb 0.98 0.36 -0.02 0.00 -2.13 0.00 0.00 31.29 30.48 1rjj h VAL 20 CO 1.34 0.11 -0.03 -2.24 -1.23 0.00 0.00 177.57 175.53 1rjj h ASP 21 N 0.60 1.04 0.11 4.19 2.03 -1.98 0.46 116.42 122.87 1rjj h ASP 21 Ca 0.25 -0.32 -0.10 0.00 -0.73 0.00 0.00 57.03 56.13 1rjj h ASP 21 Cb 0.24 -0.28 -0.01 0.00 -0.83 0.00 0.00 39.33 38.45 1rjj h ASP 21 CO -0.07 1.10 -0.35 -0.33 -1.03 0.00 0.00 179.24 178.56 1rjj h GLU 22 N 0.94 0.34 -0.45 4.15 5.08 -1.73 -1.43 114.58 121.47 1rjj h GLU 22 Ca 0.16 -0.15 -0.03 0.00 -1.00 0.00 0.00 59.36 58.34 1rjj h GLU 22 Cb 0.59 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.81 1rjj h GLU 22 CO 0.04 0.65 0.15 0.82 -1.00 0.00 0.00 179.01 179.66 1rjj h ILE 23 N 0.29 1.22 -0.76 3.13 5.03 -0.68 -1.38 117.51 124.35 1rjj h ILE 23 Ca 0.03 -0.72 0.14 0.00 -0.12 0.00 0.00 64.86 64.19 1rjj h ILE 23 Cb 0.76 0.84 -0.05 0.00 -3.03 0.00 0.00 36.82 35.34 1rjj h ILE 23 CO 0.06 0.26 0.51 0.25 -0.68 0.00 0.00 178.15 178.55 1rjj h LEU 24 N 0.59 0.43 -1.44 1.44 5.85 0.87 0.85 115.31 123.90 1rjj h LEU 24 Ca 0.15 0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.87 1rjj h LEU 24 Cb 0.25 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.20 1rjj h LEU 24 CO -0.01 0.22 0.18 0.50 -0.34 0.00 0.00 178.44 179.00 1rjj h LYS 25 N 0.46 0.55 0.13 1.25 3.64 -0.26 0.60 116.57 122.94 1rjj h LYS 25 Ca 0.37 -0.06 -0.18 0.00 -1.27 0.00 0.00 60.65 59.51 1rjj h LYS 25 Cb 0.80 -0.11 0.02 0.00 -0.41 0.00 0.00 32.23 32.53 1rjj h LYS 25 CO -0.13 0.44 -0.79 0.78 -2.27 0.00 0.00 179.45 177.49 1rjj h GLY 26 N 0.68 0.31 0.67 5.01 0.00 0.49 -2.34 103.07 107.90 1rjj h GLY 26 Ca 0.14 -0.80 -0.01 0.00 0.00 0.00 0.00 47.33 46.65 1rjj h GLY 26 CO -0.02 0.70 -0.42 -2.00 0.00 0.00 0.00 176.54 174.81 1rjj h LEU 27 N -0.42 -1.11 -0.94 3.11 7.12 0.95 2.30 115.31 126.32 1rjj h LEU 27 Ca -0.14 0.08 0.09 0.00 0.13 0.00 0.00 57.88 58.04 1rjj h LEU 27 Cb 1.60 0.35 -0.07 0.00 -0.53 0.00 0.00 40.66 42.01 1rjj h LEU 27 CO 0.13 -0.60 0.59 1.05 -0.13 0.00 0.00 178.44 179.48 1rjj h GLU 28 N -0.92 0.96 -0.43 1.25 -0.00 0.06 0.36 114.58 115.85 1rjj h GLU 28 Ca -0.06 -0.06 -0.01 0.00 -0.00 0.00 0.00 59.36 59.24 1rjj h GLU 28 Cb 0.78 -0.22 -0.02 0.00 -0.00 0.00 0.00 28.75 29.30 1rjj h GLU 28 CO -0.01 0.64 0.25 -0.97 -0.00 0.00 0.00 179.01 178.92 1rjj h ASN 29 N 0.99 0.53 -0.58 3.06 -1.24 -0.70 -2.04 115.58 115.61 1rjj h ASN 29 Ca 0.44 -0.07 0.09 0.00 0.71 0.00 0.00 56.30 57.47 1rjj h ASN 29 Cb 0.34 -0.13 -0.07 0.00 0.73 0.00 0.00 38.32 39.18 1rjj h ASN 29 CO -0.23 0.45 0.20 0.25 -1.29 0.00 0.00 177.43 176.81 1rjj h LEU 30 N 0.57 0.18 -1.62 0.34 7.12 0.76 0.28 115.31 122.94 1rjj h LEU 30 Ca 0.15 0.08 0.11 0.00 0.13 0.00 0.00 57.88 58.35 1rjj h LEU 30 Cb 0.03 0.07 -0.04 0.00 -0.53 0.00 0.00 40.66 40.18 1rjj h LEU 30 CO -0.03 0.12 0.43 0.58 -0.13 0.00 0.00 178.44 179.41 1rjj h VAL 31 N 0.37 0.87 -1.01 1.05 2.07 -0.06 0.63 116.25 120.17 1rjj h VAL 31 Ca 0.29 -0.14 0.31 0.00 0.82 0.00 0.00 66.70 67.98 1rjj h VAL 31 Cb 0.36 0.42 -0.14 0.00 -1.52 0.00 0.00 31.29 30.41 1rjj h VAL 31 CO -0.30 0.08 0.58 0.28 0.02 0.00 0.00 177.57 178.23 1rjj h SER 32 N 0.41 0.54 0.22 0.57 0.02 0.13 -0.22 113.55 115.22 1rjj h SER 32 Ca 0.30 0.18 -0.01 0.00 -0.84 0.00 0.00 61.79 61.41 1rjj h SER 32 Cb 0.61 0.11 0.00 0.00 0.14 0.00 0.00 62.40 63.27 1rjj h SER 32 CO -0.09 -0.09 -0.10 -0.61 -1.14 0.00 0.00 176.83 174.80 1rjj h GLN 33 N 0.37 -0.28 -2.10 3.45 5.75 -0.91 -3.17 115.11 118.21 1rjj h GLN 33 Ca 0.72 0.02 -0.00 0.00 -0.15 0.00 0.00 58.65 59.24 1rjj h GLN 33 Cb 1.61 0.06 -0.00 0.00 1.07 0.00 0.00 27.48 30.23 1rjj h GLN 33 CO -0.57 0.09 0.05 -0.89 -2.65 0.00 0.00 178.83 174.86 1rjj n ILE 34 N -5.02 0.13 0.03 2.39 5.41 -0.10 -3.88 119.36 118.32 1rjj n ILE 34 Ca -0.09 -0.04 0.00 0.00 1.00 0.00 0.00 62.75 63.63 1rjj n ILE 34 Cb 0.26 -1.09 0.02 0.00 -0.71 0.00 0.00 39.64 38.12 1rjj n ILE 34 CO 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 176.55 175.88 1rjj n ASP 35 N 2.08 0.00 0.00 4.38 2.03 -1.20 0.46 116.55 124.30 1rjj n ASP 35 Ca 0.00 0.18 0.13 0.00 0.52 0.00 0.00 54.79 55.62 1rjj n ASP 35 Cb 0.03 -0.19 0.78 0.00 -0.72 0.00 0.00 41.12 41.02 1rjj n ASP 35 CO 0.00 0.00 0.00 0.35 -1.92 0.00 0.00 177.20 175.63 1rjj n THR 36 N -1.19 0.03 -3.44 5.18 -2.24 -1.25 -4.86 114.28 106.51 1rjj n THR 36 Ca 0.00 0.01 -0.19 0.00 -2.27 0.00 0.00 64.05 61.60 1rjj n THR 36 Cb 0.00 -0.59 -0.05 0.00 -2.10 0.00 0.00 70.33 67.60 1rjj n THR 36 CO 0.00 0.00 0.00 1.33 -0.57 0.00 0.00 175.07 175.83 1rjj n VAL 37 N -1.05 -0.42 -2.28 2.28 0.24 0.17 -4.70 118.33 112.58 1rjj n VAL 37 Ca 0.19 -0.21 -0.20 0.00 -2.04 0.00 0.00 64.34 62.08 1rjj n VAL 37 Cb 0.11 -0.49 0.02 0.00 -1.47 0.00 0.00 33.84 32.02 1rjj n VAL 37 CO 0.00 0.00 0.00 2.29 -2.14 0.00 0.00 176.83 176.98 1rjj n LYS 38 N -2.88 3.13 -3.97 7.34 2.85 -1.26 -5.05 118.16 118.32 1rjj n LYS 38 Ca -0.12 -4.07 0.02 0.00 -1.05 0.00 0.00 58.31 53.09 1rjj n LYS 38 Cb 0.36 -2.10 0.01 0.00 -0.65 0.00 0.00 35.03 32.64 1rjj n LYS 38 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 177.40 177.80 1rjj s SER 39 N -3.60 0.01 0.04 -5.58 0.15 -1.26 -0.48 113.70 102.98 1rjj s SER 39 Ca 0.45 -0.26 -0.08 0.00 0.70 0.00 0.00 55.95 56.76 1rjj s SER 39 Cb 0.40 0.19 -0.00 0.00 -1.71 0.00 0.00 66.02 64.89 1rjj s SER 39 CO -0.02 -0.38 0.16 -0.36 1.20 0.00 0.00 173.24 173.85 1rjj s PHE 40 N -2.04 0.11 -0.25 3.44 0.08 0.24 -4.94 117.98 114.62 1rjj s PHE 40 Ca 0.28 -0.38 -0.12 0.00 0.12 0.00 0.00 56.93 56.84 1rjj s PHE 40 Cb -0.01 -0.07 0.09 0.00 -0.57 0.00 0.00 43.02 42.46 1rjj s PHE 40 CO 0.00 -0.42 0.58 -1.21 -0.10 0.00 0.00 175.22 174.07 1rjj s GLU 41 N -2.70 0.56 0.32 0.44 2.02 -1.23 -1.67 118.70 116.45 1rjj s GLU 41 Ca -0.04 1.16 0.04 0.00 0.02 0.00 0.00 54.97 56.14 1rjj s GLU 41 Cb -0.01 0.29 -0.02 0.00 0.10 0.00 0.00 34.13 34.49 1rjj s GLU 41 CO -0.05 -0.18 0.32 -0.46 0.02 0.00 0.00 175.26 174.92 1rjj s TRP 42 N 1.99 1.50 0.20 1.61 -0.00 -1.20 -4.94 118.94 118.09 1rjj s TRP 42 Ca -0.08 -1.53 -0.04 0.00 -0.00 0.00 0.00 56.10 54.46 1rjj s TRP 42 Cb -0.08 -0.52 -0.03 0.00 -0.00 0.00 0.00 33.47 32.84 1rjj s TRP 42 CO -0.17 -0.92 0.20 0.20 -0.00 0.00 0.00 176.95 176.25 1rjj s GLY 43 N -3.31 1.14 -0.06 5.86 0.00 -1.26 -2.47 107.32 107.22 1rjj s GLY 43 Ca 0.38 -1.46 -0.14 0.00 0.00 0.00 0.00 44.72 43.51 1rjj s GLY 43 CO 0.24 -1.21 0.32 -0.54 0.00 0.00 0.00 173.10 171.91 1rjj s GLU 44 N -4.11 0.56 0.07 2.90 2.02 -1.15 -4.96 118.70 114.03 1rjj s GLU 44 Ca 0.32 0.07 0.08 0.00 0.02 0.00 0.00 54.97 55.47 1rjj s GLU 44 Cb 0.05 0.25 -0.03 0.00 0.10 0.00 0.00 34.13 34.51 1rjj s GLU 44 CO 0.09 -0.13 -0.21 -0.51 0.02 0.00 0.00 175.26 174.52 1rjj s ASP 45 N -0.72 2.59 -0.09 -0.19 1.01 -1.26 -3.28 116.67 114.72 1rjj s ASP 45 Ca -0.08 -0.60 -0.07 0.00 0.71 0.00 0.00 52.55 52.51 1rjj s ASP 45 Cb -0.04 -0.19 0.03 0.00 1.01 0.00 0.00 42.92 43.73 1rjj s ASP 45 CO 0.03 0.13 0.23 -1.59 0.21 0.00 0.00 175.17 174.17 1rjj s LYS 46 N -1.50 0.24 0.00 8.23 0.00 -1.24 -4.99 119.74 120.47 1rjj s LYS 46 Ca 0.08 0.38 0.00 0.00 0.00 0.00 0.00 55.97 56.43 1rjj s LYS 46 Cb -0.09 0.03 0.00 0.00 0.00 0.00 0.00 37.83 37.77 1rjj s LYS 46 CO 0.03 -0.08 0.21 0.39 0.00 0.00 0.00 175.35 175.90 1rjj n GLU 47 N 3.42 -0.19 0.00 1.78 1.02 -1.26 -4.86 120.64 120.55 1rjj n GLU 47 Ca -0.17 -0.21 0.00 0.00 -0.02 0.00 0.00 57.16 56.76 1rjj n GLU 47 Cb 0.56 -0.69 0.00 0.00 -0.02 0.00 0.00 31.44 31.30 1rjj n GLU 47 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 1rjj n SER 48 N -0.03 0.00 -4.78 1.62 2.88 -1.26 -4.82 113.62 107.23 1rjj n SER 48 Ca 0.00 0.00 -0.34 0.00 -1.33 0.00 0.00 58.87 57.20 1rjj n SER 48 Cb 0.13 0.00 0.02 0.00 -0.75 0.00 0.00 64.21 63.61 1rjj n SER 48 CO 0.00 0.00 0.00 -1.00 -1.23 0.00 0.00 175.04 172.81 1rjj s HIS 49 N 0.00 2.71 0.15 0.66 3.76 -1.26 -4.76 115.29 116.55 1rjj s HIS 49 Ca 0.00 1.54 -0.12 0.00 -0.15 0.00 0.00 55.06 56.33 1rjj s HIS 49 Cb 0.00 -3.19 0.01 0.00 1.11 0.00 0.00 32.58 30.51 1rjj s HIS 49 CO 0.00 -1.51 1.57 -0.44 -0.85 0.00 0.00 174.74 173.51 1rjj h ASP 50 N 0.67 0.88 0.11 1.40 3.32 -1.94 0.49 116.42 121.35 1rjj h ASP 50 Ca -0.48 -0.34 -0.12 0.00 0.02 0.00 0.00 57.03 56.11 1rjj h ASP 50 Cb 1.25 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 40.55 1rjj h ASP 50 CO 0.56 1.02 -0.41 -0.03 -1.72 0.00 0.00 179.24 178.66 1rjj h MET 51 N 0.73 0.38 0.00 3.56 4.05 -1.92 -2.82 114.93 118.91 1rjj h MET 51 Ca 0.13 -0.19 -0.06 0.00 -0.28 0.00 0.00 59.70 59.30 1rjj h MET 51 Cb 0.61 -0.00 -0.01 0.00 -0.80 0.00 0.00 31.60 31.40 1rjj h MET 51 CO 0.04 0.73 -0.57 -0.07 0.23 0.00 0.00 176.91 177.27 1rjj h LEU 52 N 0.32 0.00 0.00 3.39 3.38 -1.92 -3.33 115.31 117.15 1rjj h LEU 52 Ca 0.03 -0.23 0.00 0.00 0.09 0.00 0.00 57.88 57.77 1rjj h LEU 52 Cb 0.85 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.60 1rjj h LEU 52 CO 0.07 0.93 0.00 -2.11 0.09 0.00 0.00 178.44 177.42 1rjj n ARG 53 N -4.60 0.00 0.00 1.13 1.85 0.17 -4.70 116.66 110.51 1rjj n ARG 53 Ca -0.13 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.72 1rjj n ARG 53 Cb 0.35 -1.26 0.00 0.00 -1.05 0.00 0.00 32.46 30.50 1rjj n ARG 53 CO 0.00 0.00 0.00 1.04 -0.01 0.00 0.00 177.63 178.66 1rjj n GLN 54 N -0.75 0.00 0.00 2.89 6.02 -1.07 -3.45 117.38 121.03 1rjj n GLN 54 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1rjj n GLN 54 Cb 0.00 -3.53 0.00 0.00 1.02 0.00 0.00 30.24 27.73 1rjj n GLN 54 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1rjj n GLY 55 N -1.17 2.93 3.64 1.08 0.00 -1.23 -4.96 105.19 105.48 1rjj n GLY 55 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 1rjj n GLY 55 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1rjj s PHE 56 N -1.73 1.27 0.45 1.61 -0.71 -1.22 -4.82 117.98 112.82 1rjj s PHE 56 Ca 0.00 -0.15 0.21 0.00 -1.04 0.00 0.00 56.93 55.96 1rjj s PHE 56 Cb 0.00 -4.15 1.19 0.00 -1.21 0.00 0.00 43.02 38.85 1rjj s PHE 56 CO 0.00 -5.08 1.86 1.79 -1.34 0.00 0.00 175.22 172.45 1rjj h THR 57 N 6.09 0.64 -1.45 -4.49 1.35 -1.86 -3.42 112.91 109.76 1rjj h THR 57 Ca -0.47 -0.10 0.26 0.00 -0.55 0.00 0.00 66.41 65.55 1rjj h THR 57 Cb 1.24 0.32 -0.19 0.00 -1.73 0.00 0.00 68.15 67.78 1rjj h THR 57 CO 0.95 0.05 0.82 -1.38 -0.25 0.00 0.00 175.52 175.71 1rjj s HIS 58 N -5.31 -0.12 0.20 4.73 -3.43 -1.14 -3.71 115.29 106.51 1rjj s HIS 58 Ca -0.07 0.08 -0.05 0.00 -0.80 0.00 0.00 55.06 54.22 1rjj s HIS 58 Cb 0.22 0.51 -0.03 0.00 -1.43 0.00 0.00 32.58 31.86 1rjj s HIS 58 CO 0.78 -0.19 0.22 0.00 -2.00 0.00 0.00 174.74 173.55 1rjj s ALA 59 N -2.39 0.71 -0.07 -1.38 0.00 -1.21 -2.26 121.76 115.16 1rjj s ALA 59 Ca 0.09 -1.42 0.01 0.00 0.00 0.00 0.00 51.96 50.65 1rjj s ALA 59 Cb -0.01 1.23 0.02 0.00 0.00 0.00 0.00 23.12 24.36 1rjj s ALA 59 CO -0.05 -0.65 -0.08 -0.06 0.00 0.00 0.00 175.76 174.92 1rjj s PHE 60 N -4.10 1.15 -0.65 0.00 0.08 -1.05 -2.92 117.98 110.49 1rjj s PHE 60 Ca 0.32 -0.43 -0.19 0.00 0.12 0.00 0.00 56.93 56.75 1rjj s PHE 60 Cb 0.05 -0.93 0.11 0.00 -0.57 0.00 0.00 43.02 41.67 1rjj s PHE 60 CO 0.10 -0.29 0.80 0.45 -0.10 0.00 0.00 175.22 176.18 1rjj s SER 61 N 1.02 6.26 -0.35 1.36 0.15 -1.03 -2.91 113.70 118.18 1rjj s SER 61 Ca -0.09 -1.47 -0.12 0.00 0.70 0.00 0.00 55.95 54.97 1rjj s SER 61 Cb -0.14 -2.33 -0.00 0.00 -1.71 0.00 0.00 66.02 61.83 1rjj s SER 61 CO -0.00 -1.15 0.23 -0.04 1.20 0.00 0.00 173.24 173.48 1rjj s MET 62 N 2.83 3.26 0.01 5.44 -1.94 0.19 -3.25 119.30 125.85 1rjj s MET 62 Ca 0.16 -0.80 0.07 0.00 -1.71 0.00 0.00 55.69 53.42 1rjj s MET 62 Cb -0.20 -3.78 -0.02 0.00 2.01 0.00 0.00 34.83 32.84 1rjj s MET 62 CO 0.05 -0.54 -0.22 0.99 -0.01 0.00 0.00 175.02 175.29 1rjj s THR 63 N 1.67 1.78 0.30 2.05 2.01 -0.67 0.25 115.64 123.03 1rjj s THR 63 Ca 0.05 -1.08 0.11 0.00 0.31 0.00 0.00 61.69 61.08 1rjj s THR 63 Cb -0.18 -1.50 -0.05 0.00 0.01 0.00 0.00 72.50 70.77 1rjj s THR 63 CO 0.09 0.39 -0.13 -0.36 -0.69 0.00 0.00 174.62 173.93 1rjj s PHE 64 N -0.64 2.39 0.08 4.92 0.40 0.30 0.80 117.98 126.25 1rjj s PHE 64 Ca 0.09 -0.38 0.07 0.00 -0.60 0.00 0.00 56.93 56.11 1rjj s PHE 64 Cb -0.09 -1.19 -0.22 0.00 0.51 0.00 0.00 43.02 42.04 1rjj s PHE 64 CO 0.00 0.64 1.15 1.49 0.70 0.00 0.00 175.22 179.20 1rjj h GLU 65 N 2.10 0.02 -2.40 0.44 4.81 -1.10 -1.85 114.58 116.60 1rjj h GLU 65 Ca -0.41 -0.03 0.18 0.00 -0.13 0.00 0.00 59.36 58.96 1rjj h GLU 65 Cb 1.26 0.01 -0.05 0.00 0.63 0.00 0.00 28.75 30.59 1rjj h GLU 65 CO 0.64 0.92 0.57 0.54 -0.73 0.00 0.00 179.01 180.95 1rjj s ASN 66 N -6.63 -0.06 0.52 1.04 4.22 -1.26 -4.06 114.94 108.71 1rjj s ASN 66 Ca -0.01 -0.56 0.27 0.00 -2.14 0.00 0.00 52.86 50.43 1rjj s ASN 66 Cb 0.09 0.48 1.42 0.00 1.28 0.00 0.00 41.25 44.52 1rjj s ASN 66 CO 0.82 -0.93 2.06 0.11 -2.04 0.00 0.00 177.10 177.13 1rjj h LYS 67 N 2.00 0.00 -0.47 3.55 1.57 -1.93 -3.04 116.57 118.25 1rjj h LYS 67 Ca -0.27 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.51 1rjj h LYS 67 Cb 1.22 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.51 1rjj h LYS 67 CO 0.32 0.12 0.27 0.22 -0.57 0.00 0.00 179.45 179.81 1rjj h ASP 68 N 0.00 0.58 0.08 0.86 3.58 -1.99 0.60 116.42 120.13 1rjj h ASP 68 Ca -0.00 -0.08 -0.12 0.00 0.42 0.00 0.00 57.03 57.25 1rjj h ASP 68 Cb 0.35 -0.15 -0.01 0.00 1.72 0.00 0.00 39.33 41.24 1rjj h ASP 68 CO 0.02 0.49 -0.40 1.23 -2.88 0.00 0.00 179.24 177.70 1rjj h GLY 69 N 0.62 0.45 0.85 -0.78 0.00 -1.87 -1.82 103.07 100.53 1rjj h GLY 69 Ca 0.17 -0.44 -0.04 0.00 0.00 0.00 0.00 47.33 47.02 1rjj h GLY 69 CO -0.03 0.40 0.01 -1.82 0.00 0.00 0.00 176.54 175.10 1rjj h TYR 70 N 0.35 0.45 0.00 5.60 3.20 -1.36 -1.58 116.97 123.63 1rjj h TYR 70 Ca 0.03 -0.07 -0.10 0.00 3.14 0.00 0.00 58.73 61.73 1rjj h TYR 70 Cb 0.86 -0.12 -0.01 0.00 1.54 0.00 0.00 36.73 39.00 1rjj h TYR 70 CO 0.03 0.58 -0.48 -0.39 -1.64 0.00 0.00 178.16 176.25 1rjj h VAL 71 N 0.20 1.24 0.69 1.81 -1.51 -0.85 -2.35 116.25 115.48 1rjj h VAL 71 Ca 0.07 -1.70 -0.03 0.00 -1.23 0.00 0.00 66.70 63.80 1rjj h VAL 71 Cb 0.39 1.95 0.01 0.00 -2.13 0.00 0.00 31.29 31.50 1rjj h VAL 71 CO 0.01 0.47 -0.33 0.00 -1.23 0.00 0.00 177.57 176.49 1rjj h ALA 72 N 1.52 -0.99 0.57 5.19 0.00 -1.07 -0.96 119.26 123.51 1rjj h ALA 72 Ca -0.00 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 54.67 1rjj h ALA 72 Cb 0.91 0.36 0.01 0.00 0.00 0.00 0.00 17.79 19.06 1rjj h ALA 72 CO 0.06 -0.93 -0.27 0.35 0.00 0.00 0.00 179.25 178.46 1rjj h PHE 73 N -1.16 -0.71 -0.63 0.00 3.57 -1.32 -2.39 116.94 114.30 1rjj h PHE 73 Ca -0.09 -0.02 0.08 0.00 3.53 0.00 0.00 57.97 61.47 1rjj h PHE 73 Cb 0.71 0.23 -0.04 0.00 2.79 0.00 0.00 35.95 39.65 1rjj h PHE 73 CO 0.02 -0.42 0.42 0.00 -2.23 0.00 0.00 178.31 176.09 1rjj h THR 74 N -0.81 0.96 0.00 4.41 1.03 -1.53 -0.98 112.91 115.98 1rjj h THR 74 Ca -0.08 -0.19 -0.06 0.00 -0.01 0.00 0.00 66.41 66.07 1rjj h THR 74 Cb 0.61 0.36 -0.01 0.00 -1.07 0.00 0.00 68.15 68.04 1rjj h THR 74 CO 0.13 0.10 -0.30 0.77 -0.01 0.00 0.00 175.52 176.21 1rjj h SER 75 N 0.55 0.00 -4.13 0.00 4.64 -0.89 -3.43 113.55 110.30 1rjj h SER 75 Ca 0.28 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 61.07 1rjj h SER 75 Cb 0.38 0.00 0.12 0.00 -0.31 0.00 0.00 62.40 62.60 1rjj h SER 75 CO -0.09 0.30 0.44 -1.00 -0.87 0.00 0.00 176.83 175.62 1rjj s HIS 76 N -3.88 2.34 -0.74 4.77 3.76 -0.37 -4.90 115.29 116.27 1rjj s HIS 76 Ca -0.01 1.54 0.22 0.00 -0.15 0.00 0.00 55.06 56.65 1rjj s HIS 76 Cb 0.12 -3.45 0.88 0.00 1.11 0.00 0.00 32.58 31.24 1rjj s HIS 76 CO 0.67 -2.25 1.67 -0.35 -0.85 0.00 0.00 174.74 173.63 1rjj n PRO 77 N -1.93 0.12 0.15 8.40 -0.04 -1.26 -3.19 135.00 137.26 1rjj n PRO 77 Ca 0.13 0.29 0.01 0.00 -0.04 0.00 0.00 63.50 63.89 1rjj n PRO 77 Cb 0.50 -1.70 0.22 0.00 -0.04 0.00 0.00 33.50 32.47 1rjj n PRO 77 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 1rjj h LEU 78 N 0.00 0.00 0.06 1.53 6.46 -1.90 -3.16 115.31 118.30 1rjj h LEU 78 Ca 0.00 0.00 -0.27 0.00 -0.12 0.00 0.00 57.88 57.49 1rjj h LEU 78 Cb 0.40 0.00 -0.02 0.00 -0.73 0.00 0.00 40.66 40.31 1rjj h LEU 78 CO 0.00 0.55 -1.34 -0.74 -0.62 0.00 0.00 178.44 176.28 1rjj h HIS 79 N 0.00 0.23 0.84 1.25 2.76 -1.79 -3.15 115.15 115.29 1rjj h HIS 79 Ca -0.01 -0.17 -0.04 0.00 -2.20 0.00 0.00 60.37 57.95 1rjj h HIS 79 Cb 1.04 -0.01 0.01 0.00 1.55 0.00 0.00 27.41 30.00 1rjj h HIS 79 CO 0.00 1.18 -0.40 0.28 -1.30 0.00 0.00 177.93 177.69 1rjj h VAL 80 N 0.04 0.00 -0.93 5.26 2.07 -1.67 0.52 116.25 121.53 1rjj h VAL 80 Ca -0.16 -0.14 0.16 0.00 0.82 0.00 0.00 66.70 67.39 1rjj h VAL 80 Cb 1.93 0.00 -0.08 0.00 -1.52 0.00 0.00 31.29 31.62 1rjj h VAL 80 CO 0.14 0.00 0.59 -0.08 0.02 0.00 0.00 177.57 178.25 1rjj h GLU 81 N -1.26 0.66 -0.36 1.57 4.81 -1.71 0.01 114.58 118.30 1rjj h GLU 81 Ca -0.11 -0.04 -0.16 0.00 -0.13 0.00 0.00 59.36 58.91 1rjj h GLU 81 Cb 0.86 -0.15 -0.00 0.00 0.63 0.00 0.00 28.75 30.09 1rjj h GLU 81 CO 0.19 0.44 -0.41 0.35 -0.73 0.00 0.00 179.01 178.84 1rjj h PHE 82 N 0.68 1.10 -0.75 0.92 3.57 -1.46 -3.04 116.94 117.96 1rjj h PHE 82 Ca 0.49 -0.35 -0.03 0.00 3.53 0.00 0.00 57.97 61.61 1rjj h PHE 82 Cb 0.83 -0.23 -0.03 0.00 2.79 0.00 0.00 35.95 39.31 1rjj h PHE 82 CO -0.00 1.17 0.35 1.03 -2.23 0.00 0.00 178.31 178.63 1rjj h SER 83 N 0.72 1.00 -0.05 0.41 0.87 0.19 0.99 113.55 117.67 1rjj h SER 83 Ca 0.05 -0.14 0.01 0.00 -1.23 0.00 0.00 61.79 60.48 1rjj h SER 83 Cb 1.01 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 62.70 1rjj h SER 83 CO 0.10 0.86 -0.03 0.00 -0.53 0.00 0.00 176.83 177.24 1rjj h ALA 84 N 1.17 0.02 -0.40 6.23 0.00 -1.25 -2.22 119.26 122.81 1rjj h ALA 84 Ca 0.26 0.02 -0.12 0.00 0.00 0.00 0.00 54.91 55.07 1rjj h ALA 84 Cb 0.14 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1rjj h ALA 84 CO -0.03 -0.51 -0.23 0.00 0.00 0.00 0.00 179.25 178.48 1rjj h ALA 85 N 1.03 0.57 -1.47 0.00 0.00 -1.38 -2.28 119.26 115.73 1rjj h ALA 85 Ca 0.03 -0.39 0.43 0.00 0.00 0.00 0.00 54.91 54.99 1rjj h ALA 85 Cb 0.07 -0.14 -0.07 0.00 0.00 0.00 0.00 17.79 17.66 1rjj h ALA 85 CO -0.07 0.56 1.04 0.35 0.00 0.00 0.00 179.25 181.13 1rjj h PHE 86 N 0.68 0.12 0.00 0.00 3.57 0.16 0.13 116.94 121.60 1rjj h PHE 86 Ca 0.09 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.59 1rjj h PHE 86 Cb 0.80 -0.03 0.00 0.00 2.79 0.00 0.00 35.95 39.51 1rjj h PHE 86 CO 0.06 -0.02 -0.11 1.15 -2.23 0.00 0.00 178.31 177.16 1rjj h THR 87 N 0.04 0.00 -1.58 4.41 2.02 -0.88 -3.21 112.91 113.70 1rjj h THR 87 Ca 0.73 -0.83 0.46 0.00 0.77 0.00 0.00 66.41 67.54 1rjj h THR 87 Cb 2.78 0.00 -0.06 0.00 -1.74 0.00 0.00 68.15 69.13 1rjj h THR 87 CO -0.08 0.00 1.21 0.00 0.37 0.00 0.00 175.52 177.01 1rjj n ALA 88 N -2.84 1.52 -0.72 6.16 0.00 -0.07 0.39 120.51 124.96 1rjj n ALA 88 Ca -0.01 0.52 0.09 0.00 0.00 0.00 0.00 53.44 54.04 1rjj n ALA 88 Cb 0.05 -0.91 0.37 0.00 0.00 0.00 0.00 19.45 18.97 1rjj n ALA 88 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 1rjj n VAL 89 N -3.54 2.12 -4.34 0.00 0.24 0.26 -4.95 118.33 108.12 1rjj n VAL 89 Ca 0.36 -1.27 -0.19 0.00 -2.04 0.00 0.00 64.34 61.20 1rjj n VAL 89 Cb 1.68 0.01 -0.10 0.00 -1.47 0.00 0.00 33.84 33.96 1rjj n VAL 89 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 1rjj s ILE 90 N -2.13 1.71 -0.19 1.34 1.01 1.28 -4.45 121.20 119.77 1rjj s ILE 90 Ca 0.52 -2.15 0.13 0.00 0.00 0.00 0.00 60.65 59.15 1rjj s ILE 90 Cb 0.36 -1.99 -0.21 0.00 0.01 0.00 0.00 42.46 40.63 1rjj s ILE 90 CO 0.22 -0.56 0.01 -0.67 0.00 0.00 0.00 174.94 173.94 1rjj n ASP 91 N -0.26 0.89 -3.71 3.58 2.03 0.34 -4.71 116.55 114.72 1rjj n ASP 91 Ca -0.09 -0.02 -0.14 0.00 0.52 0.00 0.00 54.79 55.05 1rjj n ASP 91 Cb 0.60 0.69 -0.08 0.00 -0.72 0.00 0.00 41.12 41.61 1rjj n ASP 91 CO 0.00 0.00 0.00 -1.59 -1.92 0.00 0.00 177.20 173.69 1rjj s LYS 92 N -2.44 0.74 -0.12 -0.67 -2.85 -1.22 -4.98 119.74 108.21 1rjj s LYS 92 Ca -0.13 -0.05 0.01 0.00 -1.00 0.00 0.00 55.97 54.80 1rjj s LYS 92 Cb 0.06 0.34 0.02 0.00 -2.06 0.00 0.00 37.83 36.18 1rjj s LYS 92 CO 0.70 -0.21 -0.15 -1.50 0.10 0.00 0.00 175.35 174.29 1rjj s ILE 93 N -1.21 1.52 -0.06 3.79 1.10 -1.26 -3.72 121.20 121.34 1rjj s ILE 93 Ca -0.12 -0.64 0.03 0.00 -0.51 0.00 0.00 60.65 59.41 1rjj s ILE 93 Cb -0.04 -1.39 0.01 0.00 0.15 0.00 0.00 42.46 41.18 1rjj s ILE 93 CO 0.05 0.45 -0.15 -0.69 -2.11 0.00 0.00 174.94 172.49 1rjj s VAL 94 N 1.10 1.32 -0.03 4.00 1.01 -0.85 -4.98 120.40 121.97 1rjj s VAL 94 Ca -0.04 -0.61 -0.02 0.00 0.00 0.00 0.00 61.98 61.31 1rjj s VAL 94 Cb -0.14 -1.18 0.01 0.00 0.00 0.00 0.00 36.38 35.07 1rjj s VAL 94 CO -0.04 0.39 0.07 -0.76 0.00 0.00 0.00 175.10 174.77 1rjj s LEU 95 N 0.46 1.59 -0.14 3.92 1.02 -1.26 0.21 118.68 124.50 1rjj s LEU 95 Ca -0.13 0.14 0.02 0.00 0.02 0.00 0.00 54.13 54.18 1rjj s LEU 95 Cb -0.15 0.21 0.01 0.00 0.02 0.00 0.00 46.19 46.28 1rjj s LEU 95 CO 0.04 -0.04 -0.21 -0.76 0.02 0.00 0.00 176.35 175.40 1rjj s LEU 96 N 0.24 2.19 -0.14 1.79 1.02 -0.85 -4.98 118.68 117.95 1rjj s LEU 96 Ca -0.02 -0.57 0.02 0.00 0.02 0.00 0.00 54.13 53.59 1rjj s LEU 96 Cb -0.03 -1.47 0.01 0.00 0.02 0.00 0.00 46.19 44.73 1rjj s LEU 96 CO -0.01 0.09 -0.21 1.51 0.02 0.00 0.00 176.35 177.75 1rjj s ASP 97 N 0.76 3.07 -0.22 2.29 -4.77 -1.26 -2.96 116.67 113.58 1rjj s ASP 97 Ca -0.08 -0.60 -0.09 0.00 -3.30 0.00 0.00 52.55 48.48 1rjj s ASP 97 Cb -0.16 -1.42 0.09 0.00 -1.09 0.00 0.00 42.92 40.34 1rjj s ASP 97 CO -0.00 0.07 0.48 0.12 0.70 0.00 0.00 175.17 176.54 1rjj s PHE 98 N 0.87 -0.86 0.18 2.11 5.36 -1.16 -5.03 117.98 119.46 1rjj s PHE 98 Ca -0.06 1.65 -0.32 0.00 -0.96 0.00 0.00 56.93 57.25 1rjj s PHE 98 Cb -0.15 0.41 -0.16 0.00 -0.34 0.00 0.00 43.02 42.78 1rjj s PHE 98 CO -0.03 -0.48 0.99 -2.30 -1.46 0.00 0.00 175.22 171.94 1rjj n PRO 99 N 4.98 0.83 -5.25 10.12 -0.02 -1.26 -3.32 135.00 141.08 1rjj n PRO 99 Ca -0.14 0.29 -0.30 0.00 -2.02 0.00 0.00 63.50 61.33 1rjj n PRO 99 Cb 0.52 -1.66 -0.16 0.00 -0.02 0.00 0.00 33.50 32.18 1rjj n PRO 99 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1rjj s VAL 100 N -0.51 1.97 -0.47 -1.45 1.01 -0.28 -4.87 120.40 115.80 1rjj s VAL 100 Ca 0.70 -1.07 -0.02 0.00 0.00 0.00 0.00 61.98 61.59 1rjj s VAL 100 Cb -0.88 -1.64 0.12 0.00 0.00 0.00 0.00 36.38 33.98 1rjj s VAL 100 CO 0.55 0.55 0.27 0.00 0.00 0.00 0.00 175.10 176.47 1rjj s ALA 101 N -0.59 3.27 -0.74 5.51 0.00 -1.26 -1.67 121.76 126.28 1rjj s ALA 101 Ca 0.10 -2.77 -0.28 0.00 0.00 0.00 0.00 51.96 49.01 1rjj s ALA 101 Cb -0.10 -2.46 -0.28 0.00 0.00 0.00 0.00 23.12 20.29 1rjj s ALA 101 CO -0.01 -1.89 1.94 0.00 0.00 0.00 0.00 175.76 175.80 1rjj n ALA 102 N 4.21 0.46 -3.63 0.00 0.00 -1.26 -4.74 120.51 115.55 1rjj n ALA 102 Ca 0.01 -2.41 -0.12 0.00 0.00 0.00 0.00 53.44 50.92 1rjj n ALA 102 Cb 0.40 -3.48 -0.12 0.00 0.00 0.00 0.00 19.45 16.25 1rjj n ALA 102 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1rjj s VAL 103 N 13.92 -0.48 0.00 0.00 -7.23 -1.26 -4.99 120.40 120.36 1rjj s VAL 103 Ca 0.77 0.21 0.00 0.00 -1.81 0.00 0.00 61.98 61.15 1rjj s VAL 103 Cb 0.02 -0.54 0.00 0.00 0.56 0.00 0.00 36.38 36.42 1rjj s VAL 103 CO 0.24 0.07 0.00 0.29 -0.31 0.00 0.00 175.10 175.39 1rjj n LYS 104 N 5.36 0.87 -0.09 4.82 4.76 -1.26 -4.83 118.16 127.79 1rjj n LYS 104 Ca -0.07 0.00 0.23 0.00 -2.87 0.00 0.00 58.31 55.61 1rjj n LYS 104 Cb 0.50 -0.07 0.44 0.00 -1.84 0.00 0.00 35.03 34.05 1rjj n LYS 104 CO 0.00 0.00 0.00 0.66 -1.37 0.00 0.00 177.40 176.69 1rjj h SER 105 N 0.00 0.00 0.00 4.39 4.64 -2.00 -2.36 113.55 118.21 1rjj h SER 105 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1rjj h SER 105 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1rjj h SER 105 CO 0.00 0.00 0.00 -0.24 -0.87 0.00 0.00 176.83 175.72 1rjj n SER 106 N -3.21 0.00 -3.20 4.97 2.88 -1.26 -4.89 113.62 108.91 1rjj n SER 106 Ca 0.18 0.32 -0.09 0.00 -1.33 0.00 0.00 58.87 57.95 1rjj n SER 106 Cb 1.32 0.00 0.01 0.00 -0.75 0.00 0.00 64.21 64.79 1rjj n SER 106 CO 0.00 0.00 0.00 0.52 -1.23 0.00 0.00 175.04 174.33 1rjj n VAL 107 N -0.43 -3.84 -3.89 2.46 0.31 -0.89 -4.96 118.33 107.08 1rjj n VAL 107 Ca 0.00 0.57 -0.27 0.00 -0.01 0.00 0.00 64.34 64.63 1rjj n VAL 107 Cb 0.00 -3.70 -0.17 0.00 -0.91 0.00 0.00 33.84 29.06 1rjj n VAL 107 CO 0.00 0.00 0.00 -0.69 -1.32 0.00 0.00 176.83 174.82 1rjj s VAL 108 N -1.23 0.99 0.76 2.52 1.01 -1.26 -5.13 120.40 118.06 1rjj s VAL 108 Ca 0.10 -0.32 -0.12 0.00 0.00 0.00 0.00 61.98 61.63 1rjj s VAL 108 Cb -0.01 -1.05 0.05 0.00 0.00 0.00 0.00 36.38 35.37 1rjj s VAL 108 CO 0.31 0.32 1.13 0.00 0.00 0.00 0.00 175.10 176.85 1rjj s ALA 109 N 1.71 2.16 0.57 5.51 0.00 -1.26 -4.96 121.76 125.50 1rjj s ALA 109 Ca 0.04 0.51 -0.18 0.00 0.00 0.00 0.00 51.96 52.33 1rjj s ALA 109 Cb -0.13 -3.35 -0.04 0.00 0.00 0.00 0.00 23.12 19.60 1rjj s ALA 109 CO -0.08 -1.81 1.13 -0.08 0.00 0.00 0.00 175.76 174.92 1rjj s THR 110 N -2.54 3.17 0.00 0.00 -1.32 -1.26 -5.32 115.64 108.36 1rjj s THR 110 Ca 0.66 0.68 0.00 0.00 -1.21 0.00 0.00 61.69 61.82 1rjj s THR 110 Cb -0.21 -3.24 0.00 0.00 -1.51 0.00 0.00 72.50 67.54 1rjj s THR 110 CO 0.50 -0.20 0.00 -2.65 -2.21 0.00 0.00 174.62 170.06