#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aj9 s LEU 2 N 0.00 2.71 0.92 7.52 1.43 -1.26 -4.94 118.68 125.06 1aj9 s LEU 2 Ca 0.00 -0.40 -0.12 0.00 -1.03 0.00 0.00 54.13 52.58 1aj9 s LEU 2 Cb 0.00 -2.57 0.14 0.00 0.03 0.00 0.00 46.19 43.79 1aj9 s LEU 2 CO 0.00 -4.09 1.10 -0.94 0.23 0.00 0.00 176.35 172.64 1aj9 s SER 3 N 9.75 3.33 0.25 2.29 1.04 -1.26 -4.67 113.70 124.43 1aj9 s SER 3 Ca 0.86 1.36 -0.03 0.00 0.48 0.00 0.00 55.95 58.62 1aj9 s SER 3 Cb -0.09 -2.04 0.44 0.00 0.10 0.00 0.00 66.02 64.43 1aj9 s SER 3 CO 0.11 -2.71 1.80 1.55 0.98 0.00 0.00 173.24 174.97 1aj9 h PRO 4 N -1.60 0.74 -0.93 4.02 0.13 -1.99 0.13 132.00 132.50 1aj9 h PRO 4 Ca -0.51 -0.04 -0.01 0.00 -0.87 0.00 0.00 66.00 64.57 1aj9 h PRO 4 Cb 1.30 -0.17 -0.04 0.00 0.13 0.00 0.00 31.00 32.22 1aj9 h PRO 4 CO 0.56 0.49 0.55 0.00 -0.23 0.00 0.00 178.00 179.37 1aj9 h ALA 5 N 1.49 1.21 -0.13 -0.56 0.00 -1.99 0.22 119.26 119.50 1aj9 h ALA 5 Ca 0.42 -0.11 0.02 0.00 0.00 0.00 0.00 54.91 55.24 1aj9 h ALA 5 Cb 0.45 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1aj9 h ALA 5 CO -0.28 0.66 -0.00 -0.44 0.00 0.00 0.00 179.25 179.20 1aj9 h ASP 6 N 1.29 -0.05 -0.74 0.00 3.32 -1.14 0.20 116.42 119.29 1aj9 h ASP 6 Ca 0.33 0.03 0.14 0.00 0.02 0.00 0.00 57.03 57.55 1aj9 h ASP 6 Cb -0.03 0.05 -0.09 0.00 0.22 0.00 0.00 39.33 39.47 1aj9 h ASP 6 CO -0.06 -0.01 0.30 0.11 -1.72 0.00 0.00 179.24 177.86 1aj9 h LYS 7 N 0.04 0.44 -0.07 3.56 1.57 -0.71 -1.51 116.57 119.89 1aj9 h LYS 7 Ca 0.06 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.80 1aj9 h LYS 7 Cb 0.07 -0.10 -0.00 0.00 0.08 0.00 0.00 32.23 32.28 1aj9 h LYS 7 CO -0.10 0.29 0.02 1.15 -0.57 0.00 0.00 179.45 180.24 1aj9 h THR 8 N 0.45 1.20 -0.66 -0.16 2.02 -0.40 -2.84 112.91 112.52 1aj9 h THR 8 Ca 0.40 -0.60 0.04 0.00 0.77 0.00 0.00 66.41 67.02 1aj9 h THR 8 Cb 0.59 1.46 -0.05 0.00 -1.74 0.00 0.00 68.15 68.42 1aj9 h THR 8 CO -0.39 0.17 0.40 0.78 0.37 0.00 0.00 175.52 176.85 1aj9 h ASN 9 N -0.10 0.63 0.57 4.18 -0.26 0.33 -1.43 115.58 119.50 1aj9 h ASN 9 Ca 0.02 0.01 -0.03 0.00 -0.56 0.00 0.00 56.30 55.74 1aj9 h ASN 9 Cb 0.25 -0.12 0.01 0.00 -1.06 0.00 0.00 38.32 37.39 1aj9 h ASN 9 CO 0.00 0.43 -0.27 0.58 -1.06 0.00 0.00 177.43 177.11 1aj9 h VAL 10 N 0.76 0.33 -0.62 2.81 2.07 -1.40 -0.05 116.25 120.15 1aj9 h VAL 10 Ca 0.27 -0.32 0.12 0.00 0.82 0.00 0.00 66.70 67.59 1aj9 h VAL 10 Cb 0.07 0.43 -0.09 0.00 -1.52 0.00 0.00 31.29 30.19 1aj9 h VAL 10 CO -0.13 0.04 0.16 0.11 0.02 0.00 0.00 177.57 177.77 1aj9 h LYS 11 N -0.99 0.29 -0.01 1.57 1.57 -1.49 0.69 116.57 118.19 1aj9 h LYS 11 Ca -0.08 -0.02 0.03 0.00 -1.87 0.00 0.00 60.65 58.71 1aj9 h LYS 11 Cb 0.65 -0.07 -0.04 0.00 0.08 0.00 0.00 32.23 32.85 1aj9 h LYS 11 CO 0.13 0.19 -0.18 0.00 -0.57 0.00 0.00 179.45 179.02 1aj9 h ALA 12 N 1.48 -0.21 -0.10 3.86 0.00 -1.22 0.16 119.26 123.23 1aj9 h ALA 12 Ca 0.33 0.01 -0.19 0.00 0.00 0.00 0.00 54.91 55.05 1aj9 h ALA 12 Cb 0.48 0.32 -0.00 0.00 0.00 0.00 0.00 17.79 18.59 1aj9 h ALA 12 CO -0.40 -0.67 -0.74 0.00 0.00 0.00 0.00 179.25 177.45 1aj9 h ALA 13 N 0.63 0.53 -0.32 0.00 0.00 0.60 -2.79 119.26 117.91 1aj9 h ALA 13 Ca 0.06 -0.60 0.01 0.00 0.00 0.00 0.00 54.91 54.38 1aj9 h ALA 13 Cb 0.37 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 1aj9 h ALA 13 CO -0.18 0.74 0.19 2.35 0.00 0.00 0.00 179.25 182.36 1aj9 h TRP 14 N 0.35 0.36 -0.50 0.00 2.91 0.45 -2.78 115.95 116.75 1aj9 h TRP 14 Ca -0.04 0.01 0.10 0.00 1.13 0.00 0.00 58.89 60.10 1aj9 h TRP 14 Cb 1.33 -0.12 -0.10 0.00 -0.51 0.00 0.00 29.16 29.76 1aj9 h TRP 14 CO 0.05 0.21 -0.18 0.78 -1.03 0.00 0.00 178.44 178.28 1aj9 h GLY 15 N 0.39 0.24 0.95 2.65 0.00 -0.40 -0.24 103.07 106.65 1aj9 h GLY 15 Ca 0.13 0.23 0.00 0.00 0.00 0.00 0.00 47.33 47.69 1aj9 h GLY 15 CO -0.06 -0.21 0.00 0.28 0.00 0.00 0.00 176.54 176.56 1aj9 n LYS 16 N -5.39 0.54 -0.00 4.80 4.01 -1.06 -3.07 118.16 117.99 1aj9 n LYS 16 Ca 0.04 0.00 -0.16 0.00 -0.51 0.00 0.00 58.31 57.68 1aj9 n LYS 16 Cb 0.30 -1.47 -0.14 0.00 -0.51 0.00 0.00 35.03 33.20 1aj9 n LYS 16 CO 0.00 0.00 0.00 0.28 -1.11 0.00 0.00 177.40 176.57 1aj9 n VAL 17 N -0.97 1.72 0.00 -0.18 0.31 -0.11 -4.99 118.33 114.11 1aj9 n VAL 17 Ca 0.12 -0.71 0.00 0.00 -0.01 0.00 0.00 64.34 63.74 1aj9 n VAL 17 Cb 0.06 -1.47 0.00 0.00 -0.91 0.00 0.00 33.84 31.52 1aj9 n VAL 17 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1aj9 n GLY 18 N 1.83 1.18 0.10 2.92 0.00 -1.17 -1.02 105.19 109.02 1aj9 n GLY 18 Ca -0.26 -0.08 0.04 0.00 0.00 0.00 0.00 46.02 45.72 1aj9 n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1aj9 n ALA 19 N 3.71 0.64 0.00 4.61 0.00 -1.26 -0.23 120.51 127.98 1aj9 n ALA 19 Ca 0.00 0.08 0.09 0.00 0.00 0.00 0.00 53.44 53.60 1aj9 n ALA 19 Cb 0.00 -0.74 0.27 0.00 0.00 0.00 0.00 19.45 18.98 1aj9 n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1aj9 n HIS 20 N -1.76 0.96 -0.32 0.00 8.25 -0.19 -4.51 115.22 117.65 1aj9 n HIS 20 Ca -0.01 -0.43 0.01 0.00 -0.26 0.00 0.00 57.72 57.04 1aj9 n HIS 20 Cb 0.26 -0.08 0.15 0.00 1.12 0.00 0.00 29.99 31.44 1aj9 n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1aj9 h ALA 21 N 3.99 1.23 0.09 -1.41 0.00 -0.65 -2.23 119.26 120.28 1aj9 h ALA 21 Ca 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 1aj9 h ALA 21 Cb 0.96 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.51 1aj9 h ALA 21 CO 0.08 0.29 -0.04 0.78 0.00 0.00 0.00 179.25 180.35 1aj9 h GLY 22 N 0.99 -0.13 0.87 0.00 0.00 -1.83 -1.42 103.07 101.55 1aj9 h GLY 22 Ca 0.39 0.05 0.11 0.00 0.00 0.00 0.00 47.33 47.87 1aj9 h GLY 22 CO -0.18 -0.05 0.48 0.83 0.00 0.00 0.00 176.54 177.62 1aj9 h GLU 23 N -0.37 0.56 0.03 4.80 5.08 -1.85 -1.38 114.58 121.45 1aj9 h GLU 23 Ca -0.01 -0.03 -0.21 0.00 -1.00 0.00 0.00 59.36 58.10 1aj9 h GLU 23 Cb 0.31 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.42 1aj9 h GLU 23 CO 0.02 0.37 -0.97 1.88 -1.00 0.00 0.00 179.01 179.31 1aj9 h TYR 24 N 0.58 0.25 0.04 4.33 -1.99 -1.14 -2.35 116.97 116.69 1aj9 h TYR 24 Ca 0.34 -0.15 0.02 0.00 2.00 0.00 0.00 58.73 60.94 1aj9 h TYR 24 Cb 0.55 -0.02 -0.03 0.00 2.00 0.00 0.00 36.73 39.23 1aj9 h TYR 24 CO -0.00 1.03 -0.15 0.78 -0.00 0.00 0.00 178.16 179.82 1aj9 h GLY 25 N 2.09 -0.22 0.61 3.88 0.00 -0.18 0.65 103.07 109.89 1aj9 h GLY 25 Ca -0.05 0.18 0.03 0.00 0.00 0.00 0.00 47.33 47.49 1aj9 h GLY 25 CO 0.14 -0.15 -0.11 0.00 0.00 0.00 0.00 176.54 176.43 1aj9 h ALA 26 N 0.64 -0.05 -0.94 3.60 0.00 -1.35 -1.84 119.26 119.32 1aj9 h ALA 26 Ca 0.04 0.04 0.02 0.00 0.00 0.00 0.00 54.91 55.01 1aj9 h ALA 26 Cb 0.31 0.22 -0.05 0.00 0.00 0.00 0.00 17.79 18.28 1aj9 h ALA 26 CO -0.12 -0.57 0.62 1.49 0.00 0.00 0.00 179.25 180.67 1aj9 h GLU 27 N -0.15 1.19 -0.37 0.00 4.81 -1.15 -1.82 114.58 117.10 1aj9 h GLU 27 Ca 0.07 -0.07 -0.10 0.00 -0.13 0.00 0.00 59.36 59.13 1aj9 h GLU 27 Cb 0.25 -0.27 -0.02 0.00 0.63 0.00 0.00 28.75 29.34 1aj9 h GLU 27 CO -0.17 0.79 -0.17 0.00 -0.73 0.00 0.00 179.01 178.72 1aj9 h ALA 28 N 1.43 1.02 0.08 2.92 0.00 -0.27 -1.54 119.26 122.90 1aj9 h ALA 28 Ca 0.36 -0.33 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 1aj9 h ALA 28 Cb -0.06 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.58 1aj9 h ALA 28 CO -0.10 0.59 -0.04 -0.07 0.00 0.00 0.00 179.25 179.63 1aj9 h LEU 29 N 0.61 -0.09 -0.65 0.00 3.38 -0.69 -2.67 115.31 115.19 1aj9 h LEU 29 Ca 0.10 -0.05 0.09 0.00 0.09 0.00 0.00 57.88 58.11 1aj9 h LEU 29 Cb 0.63 0.02 -0.07 0.00 0.09 0.00 0.00 40.66 41.34 1aj9 h LEU 29 CO 0.04 -0.01 0.29 -0.08 0.09 0.00 0.00 178.44 178.78 1aj9 h GLU 30 N -0.16 0.49 -0.60 1.13 4.81 -1.24 -0.85 114.58 118.16 1aj9 h GLU 30 Ca -0.01 -0.03 0.03 0.00 -0.13 0.00 0.00 59.36 59.22 1aj9 h GLU 30 Cb 0.14 -0.11 -0.04 0.00 0.63 0.00 0.00 28.75 29.37 1aj9 h GLU 30 CO 0.02 0.32 0.37 0.00 -0.73 0.00 0.00 179.01 178.99 1aj9 h ARG 31 N 0.51 0.71 -0.19 1.92 3.08 -1.18 -2.41 114.38 116.82 1aj9 h ARG 31 Ca 0.32 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 60.31 1aj9 h ARG 31 Cb 0.37 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 30.25 1aj9 h ARG 31 CO -0.28 0.47 0.05 1.98 -1.07 0.00 0.00 179.97 181.12 1aj9 h MET 32 N 0.73 0.30 -0.04 0.04 4.05 -0.92 -0.40 114.93 118.69 1aj9 h MET 32 Ca 0.24 -0.07 0.02 0.00 -0.28 0.00 0.00 59.70 59.61 1aj9 h MET 32 Cb 0.01 -0.04 -0.02 0.00 -0.80 0.00 0.00 31.60 30.75 1aj9 h MET 32 CO -0.10 0.42 -0.06 0.74 0.23 0.00 0.00 176.91 178.15 1aj9 h PHE 33 N 0.12 -0.14 0.08 1.39 0.04 -1.12 0.10 116.94 117.42 1aj9 h PHE 33 Ca 0.06 0.01 -0.00 0.00 2.80 0.00 0.00 57.97 60.83 1aj9 h PHE 33 Cb 0.26 0.07 0.00 0.00 2.20 0.00 0.00 35.95 38.47 1aj9 h PHE 33 CO 0.01 -0.09 -0.04 -0.07 -0.60 0.00 0.00 178.31 177.52 1aj9 h LEU 34 N -0.08 -0.10 -0.77 1.54 3.38 -1.42 -3.13 115.31 114.73 1aj9 h LEU 34 Ca 0.04 -0.37 -0.13 0.00 0.09 0.00 0.00 57.88 57.51 1aj9 h LEU 34 Cb 0.13 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 1aj9 h LEU 34 CO -0.09 0.34 -0.53 0.28 0.09 0.00 0.00 178.44 178.53 1aj9 h SER 35 N -0.55 0.25 -3.00 -0.43 0.02 -1.09 -3.39 113.55 105.36 1aj9 h SER 35 Ca -0.01 -0.13 -0.62 0.00 -0.84 0.00 0.00 61.79 60.19 1aj9 h SER 35 Cb 0.46 -0.07 -0.42 0.00 0.14 0.00 0.00 62.40 62.51 1aj9 h SER 35 CO 0.02 0.73 -0.60 0.49 -1.14 0.00 0.00 176.83 176.34 1aj9 n PHE 36 N -3.93 3.01 -0.19 3.45 3.72 0.35 -4.98 117.46 118.89 1aj9 n PHE 36 Ca -0.02 -4.25 0.14 0.00 -0.05 0.00 0.00 57.45 53.28 1aj9 n PHE 36 Cb 0.56 -0.57 0.47 0.00 -0.94 0.00 0.00 39.48 39.00 1aj9 n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 1aj9 h PRO 37 N 5.34 0.48 -0.49 -1.08 0.11 -1.72 -2.28 132.00 132.36 1aj9 h PRO 37 Ca 0.16 -0.03 0.03 0.00 0.11 0.00 0.00 66.00 66.27 1aj9 h PRO 37 Cb 0.76 -0.11 -0.03 0.00 0.11 0.00 0.00 31.00 31.73 1aj9 h PRO 37 CO 0.70 0.32 0.33 0.00 -0.21 0.00 0.00 178.00 179.14 1aj9 h THR 38 N 0.49 1.07 0.00 -1.15 1.03 -1.91 -1.75 112.91 110.70 1aj9 h THR 38 Ca 0.39 -0.20 0.00 0.00 -0.01 0.00 0.00 66.41 66.59 1aj9 h THR 38 Cb 0.81 0.44 0.00 0.00 -1.07 0.00 0.00 68.15 68.32 1aj9 h THR 38 CO -0.14 0.11 0.00 0.71 -0.01 0.00 0.00 175.52 176.18 1aj9 h THR 39 N 0.58 0.00 0.00 0.00 1.35 -1.74 -2.88 112.91 110.23 1aj9 h THR 39 Ca 0.19 -0.09 0.00 0.00 -0.55 0.00 0.00 66.41 65.96 1aj9 h THR 39 Cb 0.06 0.89 0.00 0.00 -1.73 0.00 0.00 68.15 67.37 1aj9 h THR 39 CO -0.05 0.00 0.00 0.29 -0.25 0.00 0.00 175.52 175.51 1aj9 n LYS 40 N -2.73 0.13 0.00 4.72 5.02 -0.66 -2.90 118.16 121.75 1aj9 n LYS 40 Ca -0.02 0.41 0.11 0.00 -2.02 0.00 0.00 58.31 56.79 1aj9 n LYS 40 Cb 0.10 -1.77 0.55 0.00 -0.02 0.00 0.00 35.03 33.90 1aj9 n LYS 40 CO 0.00 0.00 0.00 -2.37 -0.52 0.00 0.00 177.40 174.51 1aj9 n THR 41 N -2.01 0.32 0.82 -0.18 5.66 -1.09 -1.99 114.28 115.81 1aj9 n THR 41 Ca 0.02 0.08 0.10 0.00 -3.05 0.00 0.00 64.05 61.19 1aj9 n THR 41 Cb 0.18 -0.72 0.07 0.00 -1.55 0.00 0.00 70.33 68.30 1aj9 n THR 41 CO 0.00 0.00 0.00 -1.22 -3.05 0.00 0.00 175.07 170.80 1aj9 n TYR 42 N -1.27 0.00 -3.11 1.09 4.02 -1.14 -4.69 117.16 112.06 1aj9 n TYR 42 Ca 0.10 0.00 -0.22 0.00 -0.01 0.00 0.00 57.90 57.78 1aj9 n TYR 42 Cb 0.17 0.00 -0.04 0.00 -0.02 0.00 0.00 39.34 39.45 1aj9 n TYR 42 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 1aj9 n PHE 43 N 0.94 1.67 -0.12 -0.72 3.01 -0.84 -4.91 117.46 116.50 1aj9 n PHE 43 Ca 0.11 -3.88 -0.07 0.00 1.01 0.00 0.00 57.45 54.62 1aj9 n PHE 43 Cb 0.48 -0.45 0.10 0.00 -0.01 0.00 0.00 39.48 39.60 1aj9 n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1aj9 h PRO 44 N 3.09 0.83 0.00 -1.08 0.13 -1.84 -2.65 132.00 130.48 1aj9 h PRO 44 Ca 0.11 -0.29 0.00 0.00 -0.87 0.00 0.00 66.00 64.96 1aj9 h PRO 44 Cb 0.79 -0.06 0.00 0.00 0.13 0.00 0.00 31.00 31.85 1aj9 h PRO 44 CO 0.62 0.91 0.00 -2.39 -0.23 0.00 0.00 178.00 176.91 1aj9 n HIS 45 N -4.16 0.00 -4.11 1.56 1.44 -1.26 -4.83 115.22 103.86 1aj9 n HIS 45 Ca 0.01 0.00 -0.25 0.00 -2.01 0.00 0.00 57.72 55.48 1aj9 n HIS 45 Cb 0.38 -0.27 -0.05 0.00 0.12 0.00 0.00 29.99 30.17 1aj9 n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1aj9 s PHE 46 N -2.54 3.10 -0.42 -1.40 0.40 -1.00 -5.09 117.98 111.03 1aj9 s PHE 46 Ca 0.14 -0.06 -0.16 0.00 -0.60 0.00 0.00 56.93 56.25 1aj9 s PHE 46 Cb 0.10 -1.46 0.02 0.00 0.51 0.00 0.00 43.02 42.19 1aj9 s PHE 46 CO 0.22 0.52 0.37 0.34 0.70 0.00 0.00 175.22 177.38 1aj9 s ASP 47 N -3.34 6.16 -0.11 1.36 2.15 -1.26 -4.93 116.67 116.70 1aj9 s ASP 47 Ca 0.31 -0.79 0.08 0.00 0.43 0.00 0.00 52.55 52.58 1aj9 s ASP 47 Cb -0.09 -2.19 0.42 0.00 -0.30 0.00 0.00 42.92 40.76 1aj9 s ASP 47 CO 0.23 -0.52 1.18 0.18 -0.17 0.00 0.00 175.17 176.07 1aj9 n LEU 48 N 5.40 3.33 -4.80 -1.34 4.32 -1.26 -4.48 117.00 118.16 1aj9 n LEU 48 Ca -0.09 -1.69 -0.30 0.00 -0.02 0.00 0.00 56.01 53.91 1aj9 n LEU 48 Cb 0.47 -0.56 0.09 0.00 -1.62 0.00 0.00 43.42 41.80 1aj9 n LEU 48 CO 0.44 0.46 0.71 -0.94 -1.22 0.00 0.00 177.39 176.84 1aj9 s SER 49 N -0.48 4.56 0.00 -1.43 1.04 -1.26 -4.95 113.70 111.18 1aj9 s SER 49 Ca 0.28 1.35 0.00 0.00 0.48 0.00 0.00 55.95 58.07 1aj9 s SER 49 Cb 0.21 -2.10 0.00 0.00 0.10 0.00 0.00 66.02 64.23 1aj9 s SER 49 CO 0.10 -1.93 0.00 1.57 0.98 0.00 0.00 173.24 173.96 1aj9 n HIS 50 N -3.41 0.00 0.00 5.02 -0.00 -1.26 -2.16 115.22 113.41 1aj9 n HIS 50 Ca 0.07 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.25 1aj9 n HIS 50 Cb 0.56 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.43 1aj9 n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1aj9 n GLY 51 N 0.00 0.00 3.64 1.57 0.00 -1.26 -4.86 105.19 104.29 1aj9 n GLY 51 Ca 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 46.02 45.55 1aj9 n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1aj9 n SER 52 N -0.04 2.57 0.15 1.61 2.88 -0.92 -4.83 113.62 115.04 1aj9 n SER 52 Ca 0.00 1.10 0.02 0.00 -1.33 0.00 0.00 58.87 58.67 1aj9 n SER 52 Cb 0.00 -1.35 0.15 0.00 -0.75 0.00 0.00 64.21 62.25 1aj9 n SER 52 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1aj9 h SER 53 N 5.17 0.00 -0.41 -3.46 0.02 -1.89 -1.07 113.55 111.91 1aj9 h SER 53 Ca -0.46 0.00 0.03 0.00 -0.84 0.00 0.00 61.79 60.52 1aj9 h SER 53 Cb 1.28 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.79 1aj9 h SER 53 CO 0.83 0.53 0.22 1.56 -1.14 0.00 0.00 176.83 178.83 1aj9 h GLN 54 N 0.00 0.44 -0.11 3.45 4.20 -1.88 0.37 115.11 121.59 1aj9 h GLN 54 Ca -0.01 -0.03 -0.05 0.00 0.06 0.00 0.00 58.65 58.63 1aj9 h GLN 54 Cb 1.22 -0.10 -0.00 0.00 0.30 0.00 0.00 27.48 28.90 1aj9 h GLN 54 CO 0.07 0.29 -0.12 0.28 -0.67 0.00 0.00 178.83 178.68 1aj9 h VAL 55 N 0.45 1.36 -0.35 -0.54 2.07 -1.71 -1.76 116.25 115.77 1aj9 h VAL 55 Ca 0.17 -1.31 0.03 0.00 0.82 0.00 0.00 66.70 66.41 1aj9 h VAL 55 Cb 0.05 1.98 -0.03 0.00 -1.52 0.00 0.00 31.29 31.77 1aj9 h VAL 55 CO -0.10 0.37 0.16 0.50 0.02 0.00 0.00 177.57 178.52 1aj9 h LYS 56 N -0.14 0.32 -0.15 1.57 3.11 -1.04 0.10 116.57 120.35 1aj9 h LYS 56 Ca 0.02 -0.02 -0.06 0.00 -2.81 0.00 0.00 60.65 57.78 1aj9 h LYS 56 Cb 0.66 -0.07 -0.01 0.00 -1.00 0.00 0.00 32.23 31.80 1aj9 h LYS 56 CO 0.03 0.21 -0.18 0.78 -2.81 0.00 0.00 179.45 177.49 1aj9 h GLY 57 N 0.33 0.27 1.72 5.01 0.00 -0.97 -1.44 103.07 108.00 1aj9 h GLY 57 Ca 0.15 -0.18 -0.01 0.00 0.00 0.00 0.00 47.33 47.29 1aj9 h GLY 57 CO -0.12 0.17 -0.32 0.84 0.00 0.00 0.00 176.54 177.11 1aj9 h HIS 58 N 0.23 0.00 -0.04 5.60 -0.00 -0.53 -3.14 115.15 117.27 1aj9 h HIS 58 Ca 0.04 0.00 -0.18 0.00 -0.00 0.00 0.00 60.37 60.24 1aj9 h HIS 58 Cb 0.46 0.00 -0.01 0.00 -0.00 0.00 0.00 27.41 27.86 1aj9 h HIS 58 CO 0.01 0.04 -0.75 0.78 -0.00 0.00 0.00 177.93 178.01 1aj9 h GLY 59 N 3.96 0.30 1.87 5.26 0.00 0.26 -1.16 103.07 113.57 1aj9 h GLY 59 Ca -0.00 -0.45 -0.17 0.00 0.00 0.00 0.00 47.33 46.70 1aj9 h GLY 59 CO 0.01 0.40 -0.77 0.50 0.00 0.00 0.00 176.54 176.68 1aj9 h LYS 60 N 0.18 0.12 -0.24 4.80 1.57 -1.49 -1.72 116.57 119.80 1aj9 h LYS 60 Ca -0.03 -0.11 -0.11 0.00 -1.87 0.00 0.00 60.65 58.52 1aj9 h LYS 60 Cb 1.33 0.03 -0.00 0.00 0.08 0.00 0.00 32.23 33.66 1aj9 h LYS 60 CO 0.12 0.83 -0.30 0.87 -0.57 0.00 0.00 179.45 180.40 1aj9 h LYS 61 N 0.07 0.62 0.32 3.15 1.79 -1.44 0.19 116.57 121.27 1aj9 h LYS 61 Ca -0.02 -0.35 -0.02 0.00 -2.18 0.00 0.00 60.65 58.08 1aj9 h LYS 61 Cb 1.35 0.02 0.00 0.00 -1.58 0.00 0.00 32.23 32.03 1aj9 h LYS 61 CO 0.11 0.95 -0.15 0.28 -1.08 0.00 0.00 179.45 179.56 1aj9 h VAL 62 N 0.32 0.69 -0.93 0.50 2.07 -1.17 -1.71 116.25 116.01 1aj9 h VAL 62 Ca 0.03 -0.01 0.12 0.00 0.82 0.00 0.00 66.70 67.66 1aj9 h VAL 62 Cb 0.87 0.69 -0.08 0.00 -1.52 0.00 0.00 31.29 31.25 1aj9 h VAL 62 CO 0.07 0.00 0.56 0.00 0.02 0.00 0.00 177.57 178.22 1aj9 h ALA 63 N 0.25 1.40 -0.79 1.67 0.00 -1.30 -2.23 119.26 118.25 1aj9 h ALA 63 Ca -0.04 0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 1aj9 h ALA 63 Cb 0.33 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 17.93 1aj9 h ALA 63 CO 0.07 0.14 0.39 -0.44 0.00 0.00 0.00 179.25 179.41 1aj9 h ASP 64 N 0.88 1.03 -0.06 0.00 3.32 0.17 -2.14 116.42 119.63 1aj9 h ASP 64 Ca 0.47 -0.13 -0.14 0.00 0.02 0.00 0.00 57.03 57.25 1aj9 h ASP 64 Cb 0.49 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.77 1aj9 h ASP 64 CO -0.28 0.86 -0.44 0.00 -1.72 0.00 0.00 179.24 177.67 1aj9 h ALA 65 N 1.20 0.79 0.00 3.45 0.00 -0.77 -2.82 119.26 121.11 1aj9 h ALA 65 Ca 0.27 -0.46 -0.07 0.00 0.00 0.00 0.00 54.91 54.65 1aj9 h ALA 65 Cb 0.10 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1aj9 h ALA 65 CO -0.04 0.66 -0.35 -0.07 0.00 0.00 0.00 179.25 179.45 1aj9 h LEU 66 N 0.48 0.00 -0.34 0.00 3.38 -0.91 -2.67 115.31 115.26 1aj9 h LEU 66 Ca 0.03 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.94 1aj9 h LEU 66 Cb 0.95 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.69 1aj9 h LEU 66 CO 0.09 0.35 -0.05 0.74 0.09 0.00 0.00 178.44 179.65 1aj9 h THR 67 N 0.00 1.27 -0.13 0.22 2.02 -1.38 -1.58 112.91 113.33 1aj9 h THR 67 Ca -0.00 -1.08 -0.10 0.00 0.77 0.00 0.00 66.41 65.99 1aj9 h THR 67 Cb 0.66 1.29 -0.01 0.00 -1.74 0.00 0.00 68.15 68.35 1aj9 h THR 67 CO 0.05 0.35 -0.37 -1.13 0.37 0.00 0.00 175.52 174.79 1aj9 h ASN 68 N 0.43 0.27 -0.23 4.18 -1.24 -1.31 -1.51 115.58 116.17 1aj9 h ASN 68 Ca 0.09 -0.11 -0.13 0.00 0.71 0.00 0.00 56.30 56.86 1aj9 h ASN 68 Cb 0.54 -0.08 -0.00 0.00 0.73 0.00 0.00 38.32 39.51 1aj9 h ASN 68 CO 0.03 0.63 -0.36 0.00 -1.29 0.00 0.00 177.43 176.44 1aj9 h ALA 69 N 1.39 0.36 -0.34 1.57 0.00 -1.43 -2.32 119.26 118.49 1aj9 h ALA 69 Ca 0.02 -0.43 0.01 0.00 0.00 0.00 0.00 54.91 54.51 1aj9 h ALA 69 Cb 0.76 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.47 1aj9 h ALA 69 CO 0.06 0.43 0.20 0.28 0.00 0.00 0.00 179.25 180.21 1aj9 h VAL 70 N 0.36 1.04 0.00 0.00 2.07 -1.21 0.19 116.25 118.69 1aj9 h VAL 70 Ca 0.02 -0.14 0.00 0.00 0.82 0.00 0.00 66.70 67.40 1aj9 h VAL 70 Cb 0.95 0.60 0.00 0.00 -1.52 0.00 0.00 31.29 31.31 1aj9 h VAL 70 CO 0.08 0.07 0.00 0.00 0.02 0.00 0.00 177.57 177.75 1aj9 h ALA 71 N 1.15 1.00 -0.83 1.67 0.00 -1.26 -3.20 119.26 117.79 1aj9 h ALA 71 Ca 0.13 0.00 -0.40 0.00 0.00 0.00 0.00 54.91 54.64 1aj9 h ALA 71 Cb 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 17.79 17.38 1aj9 h ALA 71 CO -0.06 0.00 -1.01 0.72 0.00 0.00 0.00 179.25 178.90 1aj9 n HIS 72 N -2.78 1.93 -0.22 0.00 8.25 -0.77 -4.91 115.22 116.72 1aj9 n HIS 72 Ca 0.02 -2.49 -0.01 0.00 -0.26 0.00 0.00 57.72 54.98 1aj9 n HIS 72 Cb 0.32 -0.27 0.05 0.00 1.12 0.00 0.00 29.99 31.22 1aj9 n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1aj9 h VAL 73 N 3.66 0.30 0.00 1.59 3.04 -0.65 0.89 116.25 125.08 1aj9 h VAL 73 Ca 0.06 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.75 1aj9 h VAL 73 Cb 1.25 0.30 0.00 0.00 -2.01 0.00 0.00 31.29 30.83 1aj9 h VAL 73 CO 0.50 0.00 0.00 0.47 -1.01 0.00 0.00 177.57 177.53 1aj9 n ASP 74 N -5.45 0.00 -2.42 3.17 8.00 -1.26 -3.54 116.55 115.06 1aj9 n ASP 74 Ca 0.07 -0.89 -0.02 0.00 0.71 0.00 0.00 54.79 54.66 1aj9 n ASP 74 Cb 0.35 0.00 0.10 0.00 -0.02 0.00 0.00 41.12 41.54 1aj9 n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1aj9 n ASP 75 N -0.75 -1.17 -0.26 -2.24 2.03 0.19 -5.01 116.55 109.34 1aj9 n ASP 75 Ca 0.07 -1.96 -0.00 0.00 0.52 0.00 0.00 54.79 53.42 1aj9 n ASP 75 Cb 0.03 0.56 0.12 0.00 -0.72 0.00 0.00 41.12 41.12 1aj9 n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1aj9 h MET 76 N 0.84 0.73 -0.65 -0.67 2.86 -1.28 -3.03 114.93 113.72 1aj9 h MET 76 Ca -0.35 -0.04 0.09 0.00 -2.06 0.00 0.00 59.70 57.34 1aj9 h MET 76 Cb 1.23 -0.16 -0.11 0.00 0.06 0.00 0.00 31.60 32.62 1aj9 h MET 76 CO -0.14 0.48 -0.48 -1.35 1.06 0.00 0.00 176.91 176.47 1aj9 h PRO 77 N 0.75 -0.20 0.05 -0.22 0.11 -1.91 0.15 132.00 130.73 1aj9 h PRO 77 Ca 0.33 0.01 0.01 0.00 0.11 0.00 0.00 66.00 66.47 1aj9 h PRO 77 Cb 0.23 0.04 -0.02 0.00 0.11 0.00 0.00 31.00 31.36 1aj9 h PRO 77 CO -0.20 -0.13 -0.13 -0.97 -0.21 0.00 0.00 178.00 176.36 1aj9 h ASN 78 N -0.20 -0.35 -0.75 -2.05 -1.24 -1.95 -1.53 115.58 107.50 1aj9 h ASN 78 Ca 0.17 0.05 -0.03 0.00 0.71 0.00 0.00 56.30 57.20 1aj9 h ASN 78 Cb 0.55 0.14 -0.03 0.00 0.73 0.00 0.00 38.32 39.70 1aj9 h ASN 78 CO -0.74 -0.18 0.36 0.00 -1.29 0.00 0.00 177.43 175.57 1aj9 h ALA 79 N 0.67 0.97 -0.42 1.57 0.00 -1.12 -2.91 119.26 118.02 1aj9 h ALA 79 Ca 0.03 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.79 1aj9 h ALA 79 Cb 0.27 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1aj9 h ALA 79 CO -0.09 0.54 0.00 1.28 0.00 0.00 0.00 179.25 180.98 1aj9 n LEU 80 N -4.39 2.60 -0.16 0.00 7.99 0.40 -4.52 117.00 118.93 1aj9 n LEU 80 Ca 0.07 -1.24 -0.07 0.00 -0.01 0.00 0.00 56.01 54.75 1aj9 n LEU 80 Cb 0.14 -0.28 -0.06 0.00 -0.11 0.00 0.00 43.42 43.11 1aj9 n LEU 80 CO 0.39 0.62 0.49 -1.28 -1.51 0.00 0.00 177.39 176.11 1aj9 h SER 81 N 3.02 -1.12 -0.70 -1.43 0.87 -1.06 0.13 113.55 113.25 1aj9 h SER 81 Ca 0.00 0.16 0.11 0.00 -1.23 0.00 0.00 61.79 60.83 1aj9 h SER 81 Cb 0.68 0.48 -0.12 0.00 -0.44 0.00 0.00 62.40 63.00 1aj9 h SER 81 CO 0.00 -0.17 -0.39 0.00 -0.53 0.00 0.00 176.83 175.74 1aj9 h ALA 82 N -0.38 -0.10 -0.02 6.23 0.00 -1.82 0.35 119.26 123.53 1aj9 h ALA 82 Ca 0.07 0.17 -0.01 0.00 0.00 0.00 0.00 54.91 55.14 1aj9 h ALA 82 Cb 0.27 0.91 -0.00 0.00 0.00 0.00 0.00 17.79 18.97 1aj9 h ALA 82 CO -0.43 -0.72 -0.04 1.25 0.00 0.00 0.00 179.25 179.31 1aj9 h LEU 83 N -0.14 0.02 -0.25 0.00 5.85 -1.69 -2.72 115.31 116.38 1aj9 h LEU 83 Ca 0.24 -0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.92 1aj9 h LEU 83 Cb 0.56 -0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.58 1aj9 h LEU 83 CO -0.77 0.07 -0.00 0.28 -0.34 0.00 0.00 178.44 177.68 1aj9 h SER 84 N 0.03 0.43 -0.61 1.25 0.02 0.17 -1.68 113.55 113.16 1aj9 h SER 84 Ca 0.01 -0.31 -0.01 0.00 -0.84 0.00 0.00 61.79 60.63 1aj9 h SER 84 Cb 0.09 -0.12 -0.03 0.00 0.14 0.00 0.00 62.40 62.49 1aj9 h SER 84 CO 0.01 0.64 0.34 -0.78 -1.14 0.00 0.00 176.83 175.90 1aj9 h ASP 85 N 0.21 0.75 0.33 3.07 1.82 -1.20 0.31 116.42 121.72 1aj9 h ASP 85 Ca 0.07 -0.08 -0.01 0.00 -0.39 0.00 0.00 57.03 56.61 1aj9 h ASP 85 Cb 0.42 -0.19 -0.00 0.00 0.68 0.00 0.00 39.33 40.24 1aj9 h ASP 85 CO 0.01 0.61 -0.18 0.25 -1.61 0.00 0.00 179.24 178.32 1aj9 h LEU 86 N 0.82 -0.44 -0.24 2.28 5.85 -1.55 -1.42 115.31 120.61 1aj9 h LEU 86 Ca 0.21 0.02 -0.19 0.00 0.84 0.00 0.00 57.88 58.76 1aj9 h LEU 86 Cb 0.02 0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.15 1aj9 h LEU 86 CO -0.04 -0.30 -0.89 0.45 -0.34 0.00 0.00 178.44 177.32 1aj9 h HIS 87 N -0.48 0.10 0.02 1.25 3.86 -0.92 -2.32 115.15 116.66 1aj9 h HIS 87 Ca -0.04 -0.06 -0.04 0.00 -1.16 0.00 0.00 60.37 59.07 1aj9 h HIS 87 Cb 0.38 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 28.85 1aj9 h HIS 87 CO -0.07 0.92 -0.17 0.00 0.86 0.00 0.00 177.93 179.47 1aj9 h ALA 88 N 1.06 -0.00 0.00 2.45 0.00 -0.41 -1.92 119.26 120.44 1aj9 h ALA 88 Ca -0.02 -0.49 -0.29 0.00 0.00 0.00 0.00 54.91 54.10 1aj9 h ALA 88 Cb 1.56 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 19.32 1aj9 h ALA 88 CO 0.12 0.05 -1.81 0.72 0.00 0.00 0.00 179.25 178.33 1aj9 n HIS 89 N -4.54 0.32 0.00 0.00 8.25 -0.55 -3.37 115.22 115.33 1aj9 n HIS 89 Ca -0.10 0.14 0.00 0.00 -0.26 0.00 0.00 57.72 57.50 1aj9 n HIS 89 Cb 0.51 -0.92 0.00 0.00 1.12 0.00 0.00 29.99 30.70 1aj9 n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1aj9 n LYS 90 N -4.36 0.00 0.07 -0.41 4.81 -1.13 -4.40 118.16 112.74 1aj9 n LYS 90 Ca -0.39 0.42 -0.05 0.00 -0.87 0.00 0.00 58.31 57.43 1aj9 n LYS 90 Cb 0.73 -1.39 -0.09 0.00 0.02 0.00 0.00 35.03 34.30 1aj9 n LYS 90 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1aj9 h LEU 91 N 0.00 0.00 -1.68 3.14 3.38 -1.59 -3.49 115.31 115.08 1aj9 h LEU 91 Ca 0.00 0.00 -0.31 0.00 0.09 0.00 0.00 57.88 57.66 1aj9 h LEU 91 Cb 0.00 0.00 0.16 0.00 0.09 0.00 0.00 40.66 40.91 1aj9 h LEU 91 CO 0.00 0.87 -0.72 0.54 0.09 0.00 0.00 178.44 179.22 1aj9 n ARG 92 N -3.28 -6.14 -2.08 1.13 5.12 -0.93 -4.92 116.66 105.56 1aj9 n ARG 92 Ca -0.01 0.79 -0.42 0.00 -1.93 0.00 0.00 57.85 56.28 1aj9 n ARG 92 Cb 0.90 -5.63 -0.03 0.00 -1.16 0.00 0.00 32.46 26.54 1aj9 n ARG 92 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 1aj9 s VAL 93 N -3.33 3.04 0.18 1.55 1.01 -0.77 -4.94 120.40 117.14 1aj9 s VAL 93 Ca 0.00 0.75 -0.31 0.00 0.00 0.00 0.00 61.98 62.43 1aj9 s VAL 93 Cb -0.00 -3.48 -0.10 0.00 0.00 0.00 0.00 36.38 32.80 1aj9 s VAL 93 CO 0.68 0.06 1.49 -0.62 0.00 0.00 0.00 175.10 176.71 1aj9 s ASP 94 N 1.06 6.66 0.54 3.32 -1.08 -1.26 -4.90 116.67 121.01 1aj9 s ASP 94 Ca 0.66 2.57 0.20 0.00 -0.52 0.00 0.00 52.55 55.46 1aj9 s ASP 94 Cb -0.39 -2.60 1.41 0.00 -1.46 0.00 0.00 42.92 39.88 1aj9 s ASP 94 CO 0.31 -0.75 2.16 -0.65 0.52 0.00 0.00 175.17 176.77 1aj9 h PRO 95 N 6.22 0.00 -0.05 4.34 0.11 -2.00 -0.97 132.00 139.65 1aj9 h PRO 95 Ca -0.44 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.67 1aj9 h PRO 95 Cb 1.21 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.32 1aj9 h PRO 95 CO 0.86 0.00 0.01 0.28 -0.21 0.00 0.00 178.00 178.94 1aj9 h VAL 96 N 0.00 1.03 -0.33 3.15 2.07 -2.03 -2.24 116.25 117.90 1aj9 h VAL 96 Ca 0.02 -0.10 -0.02 0.00 0.82 0.00 0.00 66.70 67.42 1aj9 h VAL 96 Cb 0.08 0.98 -0.02 0.00 -1.52 0.00 0.00 31.29 30.81 1aj9 h VAL 96 CO -0.00 0.03 0.11 0.78 0.02 0.00 0.00 177.57 178.52 1aj9 h ASN 97 N 0.07 0.41 -0.93 0.57 -0.26 -1.55 -2.22 115.58 111.67 1aj9 h ASN 97 Ca 0.02 -0.04 0.10 0.00 -0.56 0.00 0.00 56.30 55.81 1aj9 h ASN 97 Cb 0.03 -0.11 -0.08 0.00 -1.06 0.00 0.00 38.32 37.11 1aj9 h ASN 97 CO -0.00 0.40 0.57 -0.26 -1.06 0.00 0.00 177.43 177.08 1aj9 h PHE 98 N 0.46 1.05 -0.06 1.19 0.04 -1.53 -2.88 116.94 115.20 1aj9 h PHE 98 Ca 0.11 0.03 -0.12 0.00 2.80 0.00 0.00 57.97 60.79 1aj9 h PHE 98 Cb 0.13 -0.33 -0.01 0.00 2.20 0.00 0.00 35.95 37.93 1aj9 h PHE 98 CO 0.00 0.45 -0.52 0.87 -0.60 0.00 0.00 178.31 178.52 1aj9 h LYS 99 N 0.96 0.17 -0.29 1.51 1.57 -1.53 -2.00 116.57 116.97 1aj9 h LYS 99 Ca 0.44 -0.10 -0.16 0.00 -1.87 0.00 0.00 60.65 58.96 1aj9 h LYS 99 Cb 0.36 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.67 1aj9 h LYS 99 CO -0.23 0.65 -0.46 -0.07 -0.57 0.00 0.00 179.45 178.76 1aj9 h LEU 100 N 0.13 0.83 0.01 2.94 3.38 -1.50 -1.56 115.31 119.54 1aj9 h LEU 100 Ca 0.00 -0.41 -0.27 0.00 0.09 0.00 0.00 57.88 57.30 1aj9 h LEU 100 Cb 0.96 -0.23 0.02 0.00 0.09 0.00 0.00 40.66 41.50 1aj9 h LEU 100 CO 0.08 1.16 -1.10 0.25 0.09 0.00 0.00 178.44 178.91 1aj9 h LEU 101 N 0.61 0.81 -0.96 1.67 5.85 -1.55 -1.59 115.31 120.15 1aj9 h LEU 101 Ca 0.03 -0.69 -0.02 0.00 0.84 0.00 0.00 57.88 58.04 1aj9 h LEU 101 Cb 1.03 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.77 1aj9 h LEU 101 CO 0.10 1.50 0.42 0.28 -0.34 0.00 0.00 178.44 180.39 1aj9 h SER 102 N 0.31 1.05 0.46 1.25 0.02 -1.34 -0.13 113.55 115.17 1aj9 h SER 102 Ca -0.14 -0.11 -0.02 0.00 -0.84 0.00 0.00 61.79 60.68 1aj9 h SER 102 Cb 1.76 -0.27 0.00 0.00 0.14 0.00 0.00 62.40 64.04 1aj9 h SER 102 CO 0.21 0.86 -0.23 -0.74 -1.14 0.00 0.00 176.83 175.79 1aj9 h HIS 103 N 1.16 -0.59 -0.30 3.45 -0.00 -1.27 0.11 115.15 117.71 1aj9 h HIS 103 Ca 0.29 -0.01 -0.06 0.00 -0.00 0.00 0.00 60.37 60.59 1aj9 h HIS 103 Cb 0.07 0.20 -0.02 0.00 -0.00 0.00 0.00 27.41 27.66 1aj9 h HIS 103 CO 0.01 -0.36 -0.06 0.00 -0.00 0.00 0.00 177.93 177.52 1aj9 h LEU 105 N 0.45 0.45 -0.49 0.00 4.07 -0.90 -1.76 115.31 117.13 1aj9 h LEU 105 Ca 0.09 -0.12 -0.03 0.00 0.08 0.00 0.00 57.88 57.90 1aj9 h LEU 105 Cb 0.39 -0.11 -0.02 0.00 1.08 0.00 0.00 40.66 41.99 1aj9 h LEU 105 CO 0.02 0.44 0.18 -0.07 -1.08 0.00 0.00 178.44 177.92 1aj9 h LEU 106 N 0.42 0.69 -1.20 1.67 3.38 -0.23 -2.06 115.31 117.98 1aj9 h LEU 106 Ca 0.12 -0.19 0.07 0.00 0.09 0.00 0.00 57.88 57.97 1aj9 h LEU 106 Cb 0.11 -0.18 -0.06 0.00 0.09 0.00 0.00 40.66 40.62 1aj9 h LEU 106 CO -0.02 0.69 0.56 0.58 0.09 0.00 0.00 178.44 180.35 1aj9 h VAL 107 N 0.65 1.04 -0.23 1.22 2.07 -1.36 -1.10 116.25 118.54 1aj9 h VAL 107 Ca 0.16 -0.33 -0.19 0.00 0.82 0.00 0.00 66.70 67.16 1aj9 h VAL 107 Cb 0.23 0.01 0.00 0.00 -1.52 0.00 0.00 31.29 30.01 1aj9 h VAL 107 CO -0.01 0.17 -0.62 0.74 0.02 0.00 0.00 177.57 177.87 1aj9 h THR 108 N 0.95 1.29 -0.14 2.57 2.02 -0.95 -2.19 112.91 116.45 1aj9 h THR 108 Ca 0.38 -1.83 -0.02 0.00 0.77 0.00 0.00 66.41 65.71 1aj9 h THR 108 Cb 0.25 1.77 -0.00 0.00 -1.74 0.00 0.00 68.15 68.43 1aj9 h THR 108 CO -0.14 0.59 -0.01 -0.07 0.37 0.00 0.00 175.52 176.25 1aj9 h LEU 109 N 0.58 0.25 -2.00 2.58 4.07 -1.10 -2.40 115.31 117.29 1aj9 h LEU 109 Ca -0.01 -0.32 0.13 0.00 0.08 0.00 0.00 57.88 57.76 1aj9 h LEU 109 Cb 1.23 -0.07 -0.02 0.00 1.08 0.00 0.00 40.66 42.88 1aj9 h LEU 109 CO 0.13 0.52 0.33 0.00 -1.08 0.00 0.00 178.44 178.34 1aj9 h ALA 110 N 0.74 2.42 0.00 1.53 0.00 -1.18 0.46 119.26 123.24 1aj9 h ALA 110 Ca 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1aj9 h ALA 110 Cb 0.39 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1aj9 h ALA 110 CO 0.01 -0.56 -0.12 0.00 0.00 0.00 0.00 179.25 178.57 1aj9 n ALA 111 N -2.62 2.42 -0.10 0.00 0.00 -0.83 -3.80 120.51 115.57 1aj9 n ALA 111 Ca 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.45 1aj9 n ALA 111 Cb 0.54 -1.41 0.00 0.00 0.00 0.00 0.00 19.45 18.57 1aj9 n ALA 111 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1aj9 n HIS 112 N -2.19 0.00 -3.00 0.00 -0.00 0.14 -4.84 115.22 105.33 1aj9 n HIS 112 Ca 0.05 0.00 -0.16 0.00 -0.00 0.00 0.00 57.72 57.61 1aj9 n HIS 112 Cb 0.43 0.00 -0.00 0.00 -0.00 0.00 0.00 29.99 30.41 1aj9 n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1aj9 n LEU 113 N -0.14 -0.95 -0.11 2.41 4.77 0.24 -4.96 117.00 118.27 1aj9 n LEU 113 Ca 0.00 -4.22 -0.05 0.00 -0.03 0.00 0.00 56.01 51.71 1aj9 n LEU 113 Cb 0.02 0.76 0.01 0.00 -2.33 0.00 0.00 43.42 41.89 1aj9 n LEU 113 CO 0.00 2.09 0.82 1.55 -1.33 0.00 0.00 177.39 180.52 1aj9 h PRO 114 N 3.66 0.04 0.17 3.23 0.13 -1.82 -0.95 132.00 136.45 1aj9 h PRO 114 Ca -0.01 -0.00 0.01 0.00 -0.87 0.00 0.00 66.00 65.13 1aj9 h PRO 114 Cb 0.97 -0.01 -0.04 0.00 0.13 0.00 0.00 31.00 32.05 1aj9 h PRO 114 CO 0.38 0.03 -0.51 0.00 -0.23 0.00 0.00 178.00 177.67 1aj9 h ALA 115 N 1.36 -0.97 0.00 -0.56 0.00 -1.94 -3.29 119.26 113.85 1aj9 h ALA 115 Ca 0.18 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1aj9 h ALA 115 Cb 0.27 0.85 0.00 0.00 0.00 0.00 0.00 17.79 18.91 1aj9 h ALA 115 CO -0.35 -1.11 -0.10 -0.85 0.00 0.00 0.00 179.25 176.83 1aj9 n GLU 116 N -5.50 0.21 -1.70 0.00 0.00 -1.11 -4.47 120.64 108.07 1aj9 n GLU 116 Ca -0.09 0.15 -0.40 0.00 0.00 0.00 0.00 57.16 56.83 1aj9 n GLU 116 Cb 0.42 -1.73 -0.02 0.00 0.00 0.00 0.00 31.44 30.11 1aj9 n GLU 116 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.13 177.47 1aj9 n PHE 117 N -2.08 2.52 -2.09 -1.84 7.35 -0.38 -4.75 117.46 116.20 1aj9 n PHE 117 Ca 0.06 -2.94 -0.29 0.00 -0.76 0.00 0.00 57.45 53.51 1aj9 n PHE 117 Cb 0.41 -2.11 0.02 0.00 0.35 0.00 0.00 39.48 38.15 1aj9 n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1aj9 s THR 118 N 0.24 4.25 0.25 -2.13 -4.23 -1.26 -4.85 115.64 107.91 1aj9 s THR 118 Ca 0.61 0.52 -0.03 0.00 -1.18 0.00 0.00 61.69 61.60 1aj9 s THR 118 Cb 0.18 -3.70 0.24 0.00 1.34 0.00 0.00 72.50 70.57 1aj9 s THR 118 CO -0.08 -0.85 1.69 -0.65 -0.54 0.00 0.00 174.62 174.19 1aj9 h PRO 119 N -0.30 0.29 -0.69 3.99 0.11 -1.99 -0.75 132.00 132.67 1aj9 h PRO 119 Ca -0.45 -0.02 -0.06 0.00 0.11 0.00 0.00 66.00 65.58 1aj9 h PRO 119 Cb 1.22 -0.07 -0.03 0.00 0.11 0.00 0.00 31.00 32.24 1aj9 h PRO 119 CO 0.62 0.19 0.18 0.00 -0.21 0.00 0.00 178.00 178.79 1aj9 h ALA 120 N 1.62 0.90 -0.11 -0.75 0.00 -1.97 -1.76 119.26 117.20 1aj9 h ALA 120 Ca 0.44 -0.24 -0.01 0.00 0.00 0.00 0.00 54.91 55.11 1aj9 h ALA 120 Cb 0.76 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 18.28 1aj9 h ALA 120 CO -0.51 0.62 0.05 0.28 0.00 0.00 0.00 179.25 179.68 1aj9 h VAL 121 N 1.03 1.14 -0.17 0.00 2.07 -1.47 0.19 116.25 119.04 1aj9 h VAL 121 Ca 0.22 -0.43 0.05 0.00 0.82 0.00 0.00 66.70 67.36 1aj9 h VAL 121 Cb 0.35 1.23 -0.06 0.00 -1.52 0.00 0.00 31.29 31.29 1aj9 h VAL 121 CO 0.00 0.13 -0.29 -0.74 0.02 0.00 0.00 177.57 176.69 1aj9 h HIS 122 N 0.03 -0.79 -0.04 1.57 6.17 -1.26 0.28 115.15 121.11 1aj9 h HIS 122 Ca 0.04 0.04 0.03 0.00 0.71 0.00 0.00 60.37 61.18 1aj9 h HIS 122 Cb 0.16 0.37 -0.04 0.00 2.52 0.00 0.00 27.41 30.43 1aj9 h HIS 122 CO -0.02 -0.37 -0.16 0.00 0.71 0.00 0.00 177.93 178.10 1aj9 h ALA 123 N 0.56 -0.15 -0.49 5.26 0.00 -1.16 0.52 119.26 123.79 1aj9 h ALA 123 Ca 0.11 0.02 0.07 0.00 0.00 0.00 0.00 54.91 55.11 1aj9 h ALA 123 Cb 0.51 0.29 -0.06 0.00 0.00 0.00 0.00 17.79 18.53 1aj9 h ALA 123 CO -0.36 -0.64 0.16 0.77 0.00 0.00 0.00 179.25 179.18 1aj9 h SER 124 N -0.24 0.13 -0.19 0.00 0.02 -0.48 -2.74 113.55 110.05 1aj9 h SER 124 Ca 0.07 0.07 -0.15 0.00 -0.84 0.00 0.00 61.79 60.94 1aj9 h SER 124 Cb 0.33 0.06 -0.01 0.00 0.14 0.00 0.00 62.40 62.92 1aj9 h SER 124 CO -0.18 0.10 -0.40 0.25 -1.14 0.00 0.00 176.83 175.46 1aj9 h LEU 125 N 0.32 0.78 -0.78 5.07 5.85 0.01 -0.82 115.31 125.74 1aj9 h LEU 125 Ca 0.24 -0.35 0.09 0.00 0.84 0.00 0.00 57.88 58.70 1aj9 h LEU 125 Cb 0.27 -0.22 -0.07 0.00 0.37 0.00 0.00 40.66 41.01 1aj9 h LEU 125 CO -0.26 1.08 0.43 -0.78 -0.34 0.00 0.00 178.44 178.57 1aj9 h ASP 126 N 0.60 0.59 0.70 1.25 3.58 0.14 0.29 116.42 123.57 1aj9 h ASP 126 Ca 0.05 0.05 -0.16 0.00 0.42 0.00 0.00 57.03 57.39 1aj9 h ASP 126 Cb 0.95 -0.06 -0.02 0.00 1.72 0.00 0.00 39.33 41.92 1aj9 h ASP 126 CO 0.09 0.34 -0.74 0.11 -2.88 0.00 0.00 179.24 176.16 1aj9 h LYS 127 N 0.72 0.03 -0.07 0.28 1.57 -1.20 -2.59 116.57 115.31 1aj9 h LYS 127 Ca 0.38 -0.03 -0.07 0.00 -1.87 0.00 0.00 60.65 59.06 1aj9 h LYS 127 Cb 0.36 0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.68 1aj9 h LYS 127 CO -0.25 0.75 -0.22 0.35 -0.57 0.00 0.00 179.45 179.50 1aj9 h PHE 128 N 0.02 0.36 -0.33 -1.35 3.57 0.33 -2.61 116.94 116.93 1aj9 h PHE 128 Ca -0.01 -0.15 -0.04 0.00 3.53 0.00 0.00 57.97 61.31 1aj9 h PHE 128 Cb 1.30 -0.06 -0.02 0.00 2.79 0.00 0.00 35.95 39.96 1aj9 h PHE 128 CO 0.00 0.84 0.04 -0.07 -2.23 0.00 0.00 178.31 176.90 1aj9 h LEU 129 N -0.23 0.46 -0.71 0.59 3.38 -0.96 -1.42 115.31 116.42 1aj9 h LEU 129 Ca -0.01 -0.07 -0.10 0.00 0.09 0.00 0.00 57.88 57.80 1aj9 h LEU 129 Cb 0.85 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.46 1aj9 h LEU 129 CO 0.05 0.49 -0.06 0.00 0.09 0.00 0.00 178.44 179.01 1aj9 h ALA 130 N 1.57 0.91 -0.51 1.53 0.00 -1.46 0.33 119.26 121.63 1aj9 h ALA 130 Ca 0.11 -0.32 -0.12 0.00 0.00 0.00 0.00 54.91 54.59 1aj9 h ALA 130 Cb 0.25 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1aj9 h ALA 130 CO 0.00 0.64 -0.13 0.77 0.00 0.00 0.00 179.25 180.52 1aj9 h SER 131 N 0.84 0.99 -0.20 0.00 0.02 -0.95 0.33 113.55 114.58 1aj9 h SER 131 Ca 0.14 -0.34 -0.11 0.00 -0.84 0.00 0.00 61.79 60.65 1aj9 h SER 131 Cb 0.58 -0.27 -0.00 0.00 0.14 0.00 0.00 62.40 62.85 1aj9 h SER 131 CO 0.04 1.12 -0.30 0.58 -1.14 0.00 0.00 176.83 177.12 1aj9 h VAL 132 N 0.87 1.33 -0.03 2.27 2.07 -0.94 -2.70 116.25 119.12 1aj9 h VAL 132 Ca 0.13 -1.51 0.04 0.00 0.82 0.00 0.00 66.70 66.17 1aj9 h VAL 132 Cb 0.69 1.83 -0.05 0.00 -1.52 0.00 0.00 31.29 32.24 1aj9 h VAL 132 CO 0.05 0.47 -0.29 0.28 0.02 0.00 0.00 177.57 178.09 1aj9 h SER 133 N 0.23 -0.89 -1.06 0.57 0.02 0.29 0.23 113.55 112.93 1aj9 h SER 133 Ca 0.02 0.12 0.28 0.00 -0.84 0.00 0.00 61.79 61.37 1aj9 h SER 133 Cb 0.88 0.36 -0.08 0.00 0.14 0.00 0.00 62.40 63.71 1aj9 h SER 133 CO 0.07 -0.36 0.71 0.74 -1.14 0.00 0.00 176.83 176.85 1aj9 h THR 134 N -0.43 0.50 0.10 -2.27 2.02 -0.41 -1.38 112.91 111.04 1aj9 h THR 134 Ca 0.07 -0.09 -0.22 0.00 0.77 0.00 0.00 66.41 66.94 1aj9 h THR 134 Cb 0.53 0.21 0.02 0.00 -1.74 0.00 0.00 68.15 67.17 1aj9 h THR 134 CO -0.27 0.05 -0.93 0.58 0.37 0.00 0.00 175.52 175.32 1aj9 h VAL 135 N 0.26 1.40 0.00 3.16 2.07 -1.00 -3.05 116.25 119.09 1aj9 h VAL 135 Ca 0.57 -2.39 0.00 0.00 0.82 0.00 0.00 66.70 65.70 1aj9 h VAL 135 Cb 1.71 2.86 0.00 0.00 -1.52 0.00 0.00 31.29 34.34 1aj9 h VAL 135 CO -0.20 0.70 0.00 -0.07 0.02 0.00 0.00 177.57 178.02 1aj9 h LEU 136 N -0.06 0.00 -3.31 2.57 3.38 0.12 -2.49 115.31 115.52 1aj9 h LEU 136 Ca -0.15 0.00 -0.13 0.00 0.09 0.00 0.00 57.88 57.69 1aj9 h LEU 136 Cb 1.67 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 42.34 1aj9 h LEU 136 CO 0.18 0.00 -0.07 0.35 0.09 0.00 0.00 178.44 178.99 1aj9 n THR 137 N -2.84 2.46 0.11 0.22 -2.24 -0.91 -4.17 114.28 106.91 1aj9 n THR 137 Ca -0.00 -2.55 -0.02 0.00 -2.27 0.00 0.00 64.05 59.21 1aj9 n THR 137 Cb 0.20 -0.30 0.06 0.00 -2.10 0.00 0.00 70.33 68.18 1aj9 n THR 137 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 1aj9 h SER 138 N 1.12 0.00 0.54 3.42 0.02 -1.33 0.19 113.55 117.51 1aj9 h SER 138 Ca 0.16 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 61.09 1aj9 h SER 138 Cb 1.57 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 64.09 1aj9 h SER 138 CO 0.33 0.71 -0.46 0.50 -1.14 0.00 0.00 176.83 176.78 1aj9 h LYS 139 N 0.00 -0.94 0.17 3.45 3.11 -1.85 -2.78 116.57 117.73 1aj9 h LYS 139 Ca -0.01 0.06 -0.00 0.00 -2.81 0.00 0.00 60.65 57.90 1aj9 h LYS 139 Cb 1.38 0.21 -0.02 0.00 -1.00 0.00 0.00 32.23 32.80 1aj9 h LYS 139 CO 0.09 -0.63 -0.30 1.88 -2.81 0.00 0.00 179.45 177.69 1aj9 h TYR 140 N -0.98 -0.84 0.00 1.91 0.05 -1.92 -3.52 116.97 111.67 1aj9 h TYR 140 Ca -0.06 0.02 0.00 0.00 0.05 0.00 0.00 58.73 58.73 1aj9 h TYR 140 Cb 0.84 0.34 0.00 0.00 1.01 0.00 0.00 36.73 38.92 1aj9 h TYR 140 CO -0.20 -0.36 0.00 0.54 -1.05 0.00 0.00 178.16 177.09