#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dxj s GLU 3 N 0.00 0.31 0.50 0.00 0.41 -1.26 -5.15 118.70 113.51 3dxj s GLU 3 Ca 0.00 -0.07 -0.23 0.00 -0.41 0.00 0.00 54.97 54.26 3dxj s GLU 3 Cb 0.00 -0.70 -0.06 0.00 -1.78 0.00 0.00 34.13 31.59 3dxj s GLU 3 CO 0.00 -0.98 1.37 -2.14 -0.49 0.00 0.00 175.26 173.02 3dxj s PRO 4 N 2.37 3.40 0.00 0.39 0.02 -1.26 -3.12 135.00 136.80 3dxj s PRO 4 Ca 0.09 2.26 0.00 0.00 0.02 0.00 0.00 61.00 63.38 3dxj s PRO 4 Cb -0.14 -2.43 0.00 0.00 0.02 0.00 0.00 34.50 31.95 3dxj s PRO 4 CO -0.30 -0.99 0.00 0.41 -0.33 0.00 0.00 177.00 175.79 3dxj n GLY 5 N 0.66 0.12 0.27 0.52 0.00 -1.26 -4.81 105.19 100.68 3dxj n GLY 5 Ca 0.08 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.03 3dxj n GLY 5 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 3dxj n ILE 6 N -2.00 -0.43 0.18 -0.61 0.13 -1.18 0.33 119.36 115.78 3dxj n ILE 6 Ca 0.00 1.63 -0.17 0.00 -1.10 0.00 0.00 62.75 63.11 3dxj n ILE 6 Cb 0.00 -2.03 -0.10 0.00 -0.84 0.00 0.00 39.64 36.67 3dxj n ILE 6 CO 0.00 0.00 0.00 0.44 2.80 0.00 0.00 176.55 179.79 3dxj h ASP 7 N 0.00 -1.53 -0.98 9.51 3.32 -1.87 0.61 116.42 125.49 3dxj h ASP 7 Ca 0.10 0.15 0.22 0.00 0.02 0.00 0.00 57.03 57.52 3dxj h ASP 7 Cb 0.26 0.54 -0.09 0.00 0.22 0.00 0.00 39.33 40.27 3dxj h ASP 7 CO -0.60 -0.60 0.63 0.50 -1.72 0.00 0.00 179.24 177.45 3dxj h LYS 8 N -0.85 0.49 -0.63 3.56 3.64 -0.14 0.53 116.57 123.16 3dxj h LYS 8 Ca -0.03 -0.03 0.03 0.00 -1.27 0.00 0.00 60.65 59.35 3dxj h LYS 8 Cb 0.80 -0.11 -0.04 0.00 -0.41 0.00 0.00 32.23 32.47 3dxj h LYS 8 CO -0.21 0.32 0.38 -0.07 -2.27 0.00 0.00 179.45 177.61 3dxj h LEU 9 N 0.50 0.62 -0.07 5.20 3.38 0.76 -1.84 115.31 123.87 3dxj h LEU 9 Ca 0.54 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.51 3dxj h LEU 9 Cb 1.21 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 41.83 3dxj h LEU 9 CO -0.27 0.43 0.02 -0.26 0.09 0.00 0.00 178.44 178.45 3dxj h PHE 10 N 0.75 0.11 0.00 1.13 -1.00 0.19 -2.38 116.94 115.75 3dxj h PHE 10 Ca 0.25 -0.01 0.00 0.00 2.81 0.00 0.00 57.97 61.02 3dxj h PHE 10 Cb 0.03 -0.03 0.00 0.00 3.61 0.00 0.00 35.95 39.56 3dxj h PHE 10 CO -0.05 0.27 0.00 0.41 -1.61 0.00 0.00 178.31 177.32 3dxj n GLY 11 N -0.58 0.00 0.31 -1.45 0.00 -0.22 -0.17 105.19 103.08 3dxj n GLY 11 Ca -0.06 0.00 0.03 0.00 0.00 0.00 0.00 46.02 45.99 3dxj n GLY 11 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 3dxj n MET 12 N -0.73 2.84 -4.06 1.61 2.81 -0.89 -5.02 117.12 113.69 3dxj n MET 12 Ca 0.00 -1.86 -0.07 0.00 -1.81 0.00 0.00 57.70 53.95 3dxj n MET 12 Cb 0.00 -1.19 -0.10 0.00 -0.71 0.00 0.00 33.22 31.23 3dxj n MET 12 CO 0.00 0.00 0.00 0.14 1.51 0.00 0.00 175.97 177.62 3dxj s VAL 13 N -1.22 0.21 -0.01 2.03 -7.23 0.76 -5.05 120.40 109.89 3dxj s VAL 13 Ca 0.14 -1.69 -0.05 0.00 -1.81 0.00 0.00 61.98 58.57 3dxj s VAL 13 Cb 0.09 -1.44 -0.28 0.00 0.56 0.00 0.00 36.38 35.30 3dxj s VAL 13 CO 0.07 -0.93 0.82 -2.24 -0.31 0.00 0.00 175.10 172.51 3dxj h ASP 14 N 3.16 0.45 -3.73 4.85 2.03 -1.95 -3.46 116.42 117.77 3dxj h ASP 14 Ca -0.34 -0.63 -0.65 0.00 -0.73 0.00 0.00 57.03 54.68 3dxj h ASP 14 Cb 1.15 -0.15 -0.32 0.00 -0.83 0.00 0.00 39.33 39.18 3dxj h ASP 14 CO 0.64 1.52 -0.87 -0.55 -1.03 0.00 0.00 179.24 178.95 3dxj s SER 15 N -7.05 2.81 0.05 4.15 0.15 -1.26 -5.04 113.70 107.51 3dxj s SER 15 Ca -0.10 -0.48 -0.11 0.00 0.70 0.00 0.00 55.95 55.95 3dxj s SER 15 Cb 0.06 -0.98 -0.03 0.00 -1.71 0.00 0.00 66.02 63.36 3dxj s SER 15 CO 0.86 0.18 1.19 0.50 1.20 0.00 0.00 173.24 177.17 3dxj h LYS 16 N 6.38 -0.07 -1.00 5.44 3.64 -1.94 -0.74 116.57 128.29 3dxj h LYS 16 Ca -0.28 0.01 0.20 0.00 -1.27 0.00 0.00 60.65 59.31 3dxj h LYS 16 Cb 1.20 0.02 -0.10 0.00 -0.41 0.00 0.00 32.23 32.93 3dxj h LYS 16 CO 0.47 -0.05 0.61 1.88 -2.27 0.00 0.00 179.45 180.10 3dxj h TYR 17 N -0.08 0.98 -0.57 1.91 0.05 -2.01 -2.25 116.97 115.00 3dxj h TYR 17 Ca 0.04 0.03 0.07 0.00 0.05 0.00 0.00 58.73 58.92 3dxj h TYR 17 Cb 0.18 -0.29 -0.10 0.00 1.01 0.00 0.00 36.73 37.53 3dxj h TYR 17 CO -0.79 0.20 -0.53 -0.09 -1.05 0.00 0.00 178.16 175.90 3dxj h ARG 18 N 0.69 -0.27 -0.76 4.88 2.43 -1.55 -0.77 114.38 119.03 3dxj h ARG 18 Ca 0.57 0.02 0.09 0.00 -0.81 0.00 0.00 59.98 59.86 3dxj h ARG 18 Cb 1.00 0.06 -0.12 0.00 -0.42 0.00 0.00 29.97 30.49 3dxj h ARG 18 CO -0.36 -0.18 -0.49 1.25 -1.51 0.00 0.00 179.97 178.68 3dxj h LEU 19 N -0.28 -1.75 0.00 3.80 5.85 -1.31 -1.95 115.31 119.67 3dxj h LEU 19 Ca 0.12 0.28 0.00 0.00 0.84 0.00 0.00 57.88 59.12 3dxj h LEU 19 Cb 0.55 0.79 0.00 0.00 0.37 0.00 0.00 40.66 42.38 3dxj h LEU 19 CO -0.69 -0.31 0.00 0.41 -0.34 0.00 0.00 178.44 177.51 3dxj n THR 20 N -5.36 0.00 -0.06 1.05 -1.04 -0.33 -1.59 114.28 106.95 3dxj n THR 20 Ca 0.03 1.23 -0.02 0.00 -2.04 0.00 0.00 64.05 63.25 3dxj n THR 20 Cb 0.33 -1.76 -0.01 0.00 -1.82 0.00 0.00 70.33 67.07 3dxj n THR 20 CO 0.00 0.00 0.00 0.52 -0.64 0.00 0.00 175.07 174.95 3dxj n VAL 21 N -1.87 -0.10 0.00 12.58 0.31 -0.87 -0.89 118.33 127.49 3dxj n VAL 21 Ca 0.00 0.70 0.00 0.00 -0.01 0.00 0.00 64.34 65.03 3dxj n VAL 21 Cb 0.00 -0.90 0.00 0.00 -0.91 0.00 0.00 33.84 32.03 3dxj n VAL 21 CO 0.00 0.00 0.00 0.52 -1.32 0.00 0.00 176.83 176.03 3dxj n VAL 22 N -3.17 0.00 -0.13 2.52 0.31 -0.62 -1.63 118.33 115.61 3dxj n VAL 22 Ca 0.00 0.69 -0.03 0.00 -0.01 0.00 0.00 64.34 64.99 3dxj n VAL 22 Cb 0.04 -1.06 -0.03 0.00 -0.91 0.00 0.00 33.84 31.87 3dxj n VAL 22 CO 0.00 0.00 0.00 0.52 -1.32 0.00 0.00 176.83 176.03 3dxj n VAL 23 N -0.74 -0.20 -0.12 2.52 0.31 -0.07 -0.65 118.33 119.38 3dxj n VAL 23 Ca 0.00 1.14 -0.03 0.00 -0.01 0.00 0.00 64.34 65.44 3dxj n VAL 23 Cb 0.00 -1.45 -0.03 0.00 -0.91 0.00 0.00 33.84 31.45 3dxj n VAL 23 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3dxj n ALA 24 N -3.09 -0.19 -0.27 3.52 0.00 -0.67 -0.17 120.51 119.65 3dxj n ALA 24 Ca 0.01 0.25 0.07 0.00 0.00 0.00 0.00 53.44 53.77 3dxj n ALA 24 Cb 0.08 0.19 0.22 0.00 0.00 0.00 0.00 19.45 19.93 3dxj n ALA 24 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 3dxj h LYS 25 N 0.00 0.42 -0.24 0.00 1.57 0.09 0.22 116.57 118.63 3dxj h LYS 25 Ca 0.05 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.83 3dxj h LYS 25 Cb 0.12 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.31 3dxj h LYS 25 CO -0.28 0.28 0.07 -0.09 -0.57 0.00 0.00 179.45 178.86 3dxj h ARG 26 N 0.43 0.18 0.00 3.15 9.65 0.04 -2.11 114.38 125.72 3dxj h ARG 26 Ca 0.45 -0.01 0.00 0.00 -1.10 0.00 0.00 59.98 59.32 3dxj h ARG 26 Cb 0.74 -0.04 0.00 0.00 -1.39 0.00 0.00 29.97 29.28 3dxj h ARG 26 CO -0.44 0.12 0.00 0.00 2.80 0.00 0.00 179.97 182.44 3dxj n ALA 27 N -2.27 -0.22 -0.41 2.80 0.00 0.65 0.22 120.51 121.28 3dxj n ALA 27 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.42 3dxj n ALA 27 Cb 0.09 0.27 0.00 0.00 0.00 0.00 0.00 19.45 19.81 3dxj n ALA 27 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 3dxj n GLN 28 N -2.53 0.00 -0.13 0.00 6.02 -0.35 0.12 117.38 120.52 3dxj n GLN 28 Ca 0.00 0.30 -0.05 0.00 -0.01 0.00 0.00 57.00 57.24 3dxj n GLN 28 Cb 0.00 -0.56 0.01 0.00 1.02 0.00 0.00 30.24 30.72 3dxj n GLN 28 CO 0.00 0.00 0.00 -0.56 -1.01 0.00 0.00 177.06 175.49 3dxj h GLN 29 N 0.00 -0.12 0.00 -1.09 3.07 -1.33 1.01 115.11 116.65 3dxj h GLN 29 Ca 0.00 0.01 0.00 0.00 0.09 0.00 0.00 58.65 58.75 3dxj h GLN 29 Cb 0.00 0.03 0.00 0.00 0.08 0.00 0.00 27.48 27.59 3dxj h GLN 29 CO 0.00 -0.08 0.15 -0.11 0.09 0.00 0.00 178.83 178.88 3dxj n LEU 30 N -5.38 0.22 -0.09 0.06 7.94 0.60 -1.18 117.00 119.18 3dxj n LEU 30 Ca 0.03 0.51 -0.10 0.00 -1.11 0.00 0.00 56.01 55.34 3dxj n LEU 30 Cb 0.30 -0.51 -0.04 0.00 0.53 0.00 0.00 43.42 43.70 3dxj n LEU 30 CO 0.10 -0.59 -0.62 0.18 -1.11 0.00 0.00 177.39 175.35 3dxj n LEU 31 N -1.77 1.89 0.21 -1.96 4.77 0.33 -4.29 117.00 116.17 3dxj n LEU 31 Ca -0.01 0.45 0.04 0.00 -0.03 0.00 0.00 56.01 56.47 3dxj n LEU 31 Cb 0.16 -0.81 0.23 0.00 -2.33 0.00 0.00 43.42 40.67 3dxj n LEU 31 CO 0.04 -0.24 0.84 0.03 -1.33 0.00 0.00 177.39 176.74 3dxj h ARG 32 N -1.00 0.00 -1.63 3.23 3.08 0.10 -0.78 114.38 117.38 3dxj h ARG 32 Ca -0.08 0.00 -0.55 0.00 0.07 0.00 0.00 59.98 59.42 3dxj h ARG 32 Cb 0.89 0.00 -0.42 0.00 0.08 0.00 0.00 29.97 30.53 3dxj h ARG 32 CO -0.05 0.00 -0.82 0.72 -1.07 0.00 0.00 179.97 178.75 3dxj n HIS 33 N -2.09 2.99 -0.27 3.04 8.25 -0.66 -4.34 115.22 122.13 3dxj n HIS 33 Ca -0.01 -3.30 0.00 0.00 -0.26 0.00 0.00 57.72 54.16 3dxj n HIS 33 Cb 0.58 -0.24 0.00 0.00 1.12 0.00 0.00 29.99 31.45 3dxj n HIS 33 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3dxj n GLY 34 N -0.32 3.12 0.00 -1.41 0.00 -0.30 -3.49 105.19 102.80 3dxj n GLY 34 Ca 0.32 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 46.26 3dxj n GLY 34 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3dxj n PHE 35 N 14.00 0.00 0.18 1.61 3.01 -1.26 -4.08 117.46 130.92 3dxj n PHE 35 Ca 0.00 0.00 0.07 0.00 1.01 0.00 0.00 57.45 58.53 3dxj n PHE 35 Cb 0.00 0.00 0.38 0.00 -0.01 0.00 0.00 39.48 39.85 3dxj n PHE 35 CO 0.00 0.00 0.00 0.87 1.01 0.00 0.00 176.76 178.64 3dxj h LYS 36 N 0.00 0.00 -0.51 -1.08 1.79 -1.90 -1.89 116.57 112.98 3dxj h LYS 36 Ca 0.00 0.00 -0.06 0.00 -2.18 0.00 0.00 60.65 58.41 3dxj h LYS 36 Cb 0.26 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.89 3dxj h LYS 36 CO 0.00 0.00 0.08 -0.91 -1.08 0.00 0.00 179.45 177.54 3dxj h ASN 37 N 0.00 0.76 -1.12 0.86 -0.26 -1.87 -3.47 115.58 110.48 3dxj h ASN 37 Ca 0.00 -0.15 -0.34 0.00 -0.56 0.00 0.00 56.30 55.25 3dxj h ASN 37 Cb 0.65 -0.20 0.16 0.00 -1.06 0.00 0.00 38.32 37.87 3dxj h ASN 37 CO 0.00 0.78 -1.35 1.07 -1.06 0.00 0.00 177.43 176.87 3dxj n THR 38 N -4.26 0.00 -2.30 2.81 5.66 -0.71 -4.91 114.28 110.57 3dxj n THR 38 Ca 0.03 -0.24 -0.25 0.00 -3.05 0.00 0.00 64.05 60.55 3dxj n THR 38 Cb 0.25 0.00 0.01 0.00 -1.55 0.00 0.00 70.33 69.04 3dxj n THR 38 CO 0.00 0.00 0.00 0.52 -3.05 0.00 0.00 175.07 172.54 3dxj n VAL 39 N -1.78 2.40 -3.54 1.08 0.31 -1.26 -5.01 118.33 110.53 3dxj n VAL 39 Ca -0.01 -4.58 -0.17 0.00 -0.01 0.00 0.00 64.34 59.56 3dxj n VAL 39 Cb 0.39 -1.15 -0.06 0.00 -0.91 0.00 0.00 33.84 32.11 3dxj n VAL 39 CO 0.00 0.00 0.00 -0.22 -1.32 0.00 0.00 176.83 175.29 3dxj s LEU 40 N -3.56 -0.59 0.89 7.52 2.96 -1.26 -4.90 118.68 119.75 3dxj s LEU 40 Ca 0.49 0.74 -0.13 0.00 -0.22 0.00 0.00 54.13 55.00 3dxj s LEU 40 Cb 0.40 2.47 0.13 0.00 0.50 0.00 0.00 46.19 49.69 3dxj s LEU 40 CO -0.09 -0.58 1.20 -1.83 -1.32 0.00 0.00 176.35 173.73 3dxj s GLU 41 N -1.09 1.29 0.19 1.98 -1.05 -1.26 -4.99 118.70 113.76 3dxj s GLU 41 Ca -0.10 0.04 -0.12 0.00 -0.15 0.00 0.00 54.97 54.63 3dxj s GLU 41 Cb -0.01 -1.88 0.16 0.00 -0.44 0.00 0.00 34.13 31.97 3dxj s GLU 41 CO 0.09 -2.05 1.79 -1.00 0.95 0.00 0.00 175.26 175.04 3dxj h PRO 42 N -1.39 0.53 -0.82 -4.83 0.13 -2.02 -2.84 132.00 120.76 3dxj h PRO 42 Ca -0.47 -0.03 0.11 0.00 -0.87 0.00 0.00 66.00 64.74 3dxj h PRO 42 Cb 1.31 -0.12 -0.12 0.00 0.13 0.00 0.00 31.00 32.20 3dxj h PRO 42 CO 0.57 0.35 -0.37 -1.91 -0.23 0.00 0.00 178.00 176.41 3dxj n GLU 43 N -4.86 -0.24 -3.44 0.86 2.13 -1.26 -3.18 120.64 110.65 3dxj n GLU 43 Ca 0.05 1.26 -0.43 0.00 0.66 0.00 0.00 57.16 58.70 3dxj n GLU 43 Cb 0.14 -1.86 -0.09 0.00 0.27 0.00 0.00 31.44 29.91 3dxj n GLU 43 CO 0.00 0.00 0.00 -1.21 -0.41 0.00 0.00 177.13 175.51 3dxj s GLU 44 N -5.67 2.93 -0.24 5.31 0.41 -1.07 -5.03 118.70 115.34 3dxj s GLU 44 Ca -0.11 -1.27 -0.21 0.00 -0.41 0.00 0.00 54.97 52.97 3dxj s GLU 44 Cb 0.14 -4.04 0.06 0.00 -1.78 0.00 0.00 34.13 28.52 3dxj s GLU 44 CO 0.56 -0.94 0.64 1.03 -0.49 0.00 0.00 175.26 176.06 3dxj s ARG 45 N 1.62 0.72 0.16 1.61 0.52 -1.19 -4.46 118.95 117.94 3dxj s ARG 45 Ca 0.04 0.94 -0.34 0.00 -0.52 0.00 0.00 55.73 55.85 3dxj s ARG 45 Cb -0.23 0.31 -0.14 0.00 0.52 0.00 0.00 34.95 35.42 3dxj s ARG 45 CO 0.07 -0.10 1.55 -2.30 0.02 0.00 0.00 175.30 174.54 3dxj n PRO 46 N 3.05 2.07 -1.46 3.54 -0.02 -1.26 -4.84 135.00 136.08 3dxj n PRO 46 Ca -0.15 0.75 0.00 0.00 -2.02 0.00 0.00 63.50 62.07 3dxj n PRO 46 Cb 0.56 -2.50 0.00 0.00 -0.02 0.00 0.00 33.50 31.54 3dxj n PRO 46 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 3dxj n LYS 47 N 3.25 2.22 -3.59 -0.52 4.76 -1.26 0.19 118.16 123.20 3dxj n LYS 47 Ca 0.17 0.00 -0.10 0.00 -2.87 0.00 0.00 58.31 55.51 3dxj n LYS 47 Cb 0.28 0.00 -0.05 0.00 -1.84 0.00 0.00 35.03 33.42 3dxj n LYS 47 CO 0.00 0.00 0.00 -1.64 -1.37 0.00 0.00 177.40 174.39 3dxj s MET 48 N -1.19 0.55 -0.87 1.97 -1.94 -1.01 -4.02 119.30 112.79 3dxj s MET 48 Ca 0.00 0.22 -0.03 0.00 -1.71 0.00 0.00 55.69 54.17 3dxj s MET 48 Cb 0.00 0.26 0.22 0.00 2.01 0.00 0.00 34.83 37.32 3dxj s MET 48 CO 0.00 -0.15 0.76 -0.65 -0.01 0.00 0.00 175.02 174.97 3dxj s GLN 49 N -0.84 3.27 -0.01 2.03 -0.21 -1.20 -1.94 119.66 120.76 3dxj s GLN 49 Ca -0.00 -3.15 0.05 0.00 0.02 0.00 0.00 55.36 52.28 3dxj s GLN 49 Cb -0.01 -4.00 -0.01 0.00 1.00 0.00 0.00 33.01 29.99 3dxj s GLN 49 CO -0.00 -1.25 -0.15 0.95 -2.12 0.00 0.00 175.29 172.71 3dxj s THR 50 N -1.12 1.22 -1.16 -0.19 -4.23 -1.10 -4.72 115.64 104.35 3dxj s THR 50 Ca 0.26 -0.66 -0.03 0.00 -1.18 0.00 0.00 61.69 60.08 3dxj s THR 50 Cb -0.09 -1.01 0.00 0.00 1.34 0.00 0.00 72.50 72.74 3dxj s THR 50 CO -0.11 0.34 0.99 0.18 -0.54 0.00 0.00 174.62 175.49 3dxj n LEU 51 N 2.70 -3.63 -3.65 4.79 4.77 -1.26 -3.64 117.00 117.09 3dxj n LEU 51 Ca -0.14 -0.54 -0.21 0.00 -0.03 0.00 0.00 56.01 55.09 3dxj n LEU 51 Cb 0.55 -2.87 0.00 0.00 -2.33 0.00 0.00 43.42 38.77 3dxj n LEU 51 CO 0.24 0.45 -0.10 -0.62 -1.33 0.00 0.00 177.39 176.04 3dxj n GLU 52 N -4.19 -1.38 -3.46 3.23 1.02 -1.26 -4.94 120.64 109.66 3dxj n GLU 52 Ca -0.15 0.85 0.00 0.00 -0.02 0.00 0.00 57.16 57.83 3dxj n GLU 52 Cb 0.61 -3.20 0.00 0.00 -0.02 0.00 0.00 31.44 28.83 3dxj n GLU 52 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3dxj n GLY 53 N -1.71 -1.83 3.22 0.62 0.00 -1.24 -5.13 105.19 99.12 3dxj n GLY 53 Ca -0.22 -1.13 -0.34 0.00 0.00 0.00 0.00 46.02 44.34 3dxj n GLY 53 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3dxj s LEU 54 N 0.00 2.45 -0.03 0.99 1.43 -1.22 -2.70 118.68 119.61 3dxj s LEU 54 Ca 0.00 -0.52 0.01 0.00 -1.03 0.00 0.00 54.13 52.59 3dxj s LEU 54 Cb 0.00 -1.58 0.02 0.00 0.03 0.00 0.00 46.19 44.66 3dxj s LEU 54 CO 0.00 0.02 -0.03 -0.36 0.23 0.00 0.00 176.35 176.21 3dxj s PHE 55 N 1.22 0.48 0.01 0.29 0.40 -0.82 -4.86 117.98 114.70 3dxj s PHE 55 Ca 0.02 -0.09 -0.19 0.00 -0.60 0.00 0.00 56.93 56.08 3dxj s PHE 55 Cb -0.14 -0.46 -0.10 0.00 0.51 0.00 0.00 43.02 42.84 3dxj s PHE 55 CO -0.07 -0.12 0.49 -0.25 0.70 0.00 0.00 175.22 175.98 3dxj n ASP 56 N 3.81 -0.07 -4.75 1.36 8.00 -1.26 -2.41 116.55 121.23 3dxj n ASP 56 Ca -0.23 0.56 -0.41 0.00 0.71 0.00 0.00 54.79 55.43 3dxj n ASP 56 Cb 0.52 -0.45 -0.04 0.00 -0.02 0.00 0.00 41.12 41.13 3dxj n ASP 56 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3dxj s ASP 57 N -0.06 7.30 0.00 -2.24 -1.08 0.50 -4.76 116.67 116.33 3dxj s ASP 57 Ca 0.43 2.15 0.23 0.00 -0.52 0.00 0.00 52.55 54.84 3dxj s ASP 57 Cb -0.60 -2.61 0.05 0.00 -1.46 0.00 0.00 42.92 38.29 3dxj s ASP 57 CO 0.28 -0.15 1.09 -0.81 0.52 0.00 0.00 175.17 176.09 3dxj n PRO 58 N 1.80 0.00 -1.92 4.34 -0.04 -1.26 -4.80 135.00 133.12 3dxj n PRO 58 Ca 0.01 -0.00 -0.23 0.00 -0.04 0.00 0.00 63.50 63.23 3dxj n PRO 58 Cb 0.46 -1.50 -0.06 0.00 -0.04 0.00 0.00 33.50 32.35 3dxj n PRO 58 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 3dxj s ASN 59 N -3.01 4.71 0.08 3.54 3.84 -1.26 -4.86 114.94 117.98 3dxj s ASN 59 Ca 0.09 -0.78 -0.10 0.00 0.21 0.00 0.00 52.86 52.28 3dxj s ASN 59 Cb 0.17 -2.57 0.04 0.00 -0.55 0.00 0.00 41.25 38.33 3dxj s ASN 59 CO 0.81 -3.23 0.63 0.00 -2.79 0.00 0.00 177.10 172.51 3dxj n ALA 60 N 15.53 -0.15 -0.32 1.71 0.00 -1.26 -0.29 120.51 135.73 3dxj n ALA 60 Ca 0.43 0.38 -0.11 0.00 0.00 0.00 0.00 53.44 54.14 3dxj n ALA 60 Cb 0.46 -0.12 -0.09 0.00 0.00 0.00 0.00 19.45 19.70 3dxj n ALA 60 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3dxj h GLU 61 N 0.00 -0.09 -0.78 0.00 3.07 -1.94 0.67 114.58 115.51 3dxj h GLU 61 Ca 0.10 0.01 0.07 0.00 -0.50 0.00 0.00 59.36 59.04 3dxj h GLU 61 Cb 0.21 0.02 -0.10 0.00 -0.84 0.00 0.00 28.75 28.04 3dxj h GLU 61 CO -0.39 -0.06 -0.45 2.41 -1.40 0.00 0.00 179.01 179.12 3dxj n THR 62 N -5.06 -0.52 0.32 1.13 -1.04 0.60 0.11 114.28 109.80 3dxj n THR 62 Ca 0.01 1.89 -0.16 0.00 -2.04 0.00 0.00 64.05 63.75 3dxj n THR 62 Cb 0.25 -2.35 -0.08 0.00 -1.82 0.00 0.00 70.33 66.33 3dxj n THR 62 CO 0.00 0.00 0.00 -0.50 -0.64 0.00 0.00 175.07 173.93 3dxj h TRP 63 N 0.00 -1.12 -0.47 -1.42 4.06 -0.21 -1.19 115.95 115.59 3dxj h TRP 63 Ca 0.14 -0.00 0.05 0.00 2.06 0.00 0.00 58.89 61.13 3dxj h TRP 63 Cb 0.33 0.41 -0.07 0.00 -1.00 0.00 0.00 29.16 28.84 3dxj h TRP 63 CO -0.80 -0.59 -0.39 0.00 -3.56 0.00 0.00 178.44 173.11 3dxj h ALA 64 N -1.21 -0.50 -0.74 1.49 0.00 0.21 -0.56 119.26 117.95 3dxj h ALA 64 Ca -0.08 0.04 0.10 0.00 0.00 0.00 0.00 54.91 54.98 3dxj h ALA 64 Cb 0.77 1.12 -0.12 0.00 0.00 0.00 0.00 17.79 19.56 3dxj h ALA 64 CO 0.04 -0.73 -0.44 0.52 0.00 0.00 0.00 179.25 178.64 3dxj h MET 65 N -0.13 -0.13 -0.18 0.00 2.86 0.81 -1.74 114.93 116.41 3dxj h MET 65 Ca 0.08 0.01 0.05 0.00 -2.06 0.00 0.00 59.70 57.78 3dxj h MET 65 Cb 0.34 0.03 -0.07 0.00 0.06 0.00 0.00 31.60 31.96 3dxj h MET 65 CO -0.51 -0.09 -0.35 0.87 1.06 0.00 0.00 176.91 177.89 3dxj h LYS 66 N -0.14 -0.38 -0.34 1.72 1.79 0.14 -2.87 116.57 116.49 3dxj h LYS 66 Ca 0.22 0.03 0.06 0.00 -2.18 0.00 0.00 60.65 58.77 3dxj h LYS 66 Cb 0.55 0.09 -0.08 0.00 -1.58 0.00 0.00 32.23 31.20 3dxj h LYS 66 CO -0.80 -0.25 -0.46 0.93 -1.08 0.00 0.00 179.45 177.80 3dxj h GLU 67 N -0.39 -0.37 -0.90 3.15 5.08 -0.37 -1.37 114.58 119.41 3dxj h GLU 67 Ca 0.10 0.03 0.18 0.00 -1.00 0.00 0.00 59.36 58.67 3dxj h GLU 67 Cb 0.57 0.08 -0.17 0.00 0.50 0.00 0.00 28.75 29.73 3dxj h GLU 67 CO -0.40 -0.25 -0.22 -0.07 -1.00 0.00 0.00 179.01 177.07 3dxj h LEU 68 N -0.38 -0.82 -0.58 1.33 3.38 -1.25 0.33 115.31 117.31 3dxj h LEU 68 Ca 0.11 0.27 0.11 0.00 0.09 0.00 0.00 57.88 58.46 3dxj h LEU 68 Cb 0.60 0.55 -0.11 0.00 0.09 0.00 0.00 40.66 41.79 3dxj h LEU 68 CO -0.54 -0.30 -0.27 -0.07 0.09 0.00 0.00 178.44 177.35 3dxj h LEU 69 N 0.00 -0.95 -9.05 1.67 3.38 -1.12 -3.26 115.31 105.98 3dxj h LEU 69 Ca 0.44 0.21 -0.57 0.00 0.09 0.00 0.00 57.88 58.05 3dxj h LEU 69 Cb 0.67 0.50 -0.05 0.00 0.09 0.00 0.00 40.66 41.88 3dxj h LEU 69 CO -0.92 -0.28 0.94 0.42 0.09 0.00 0.00 178.44 178.69 3dxj s THR 70 N -6.08 4.22 -1.32 0.22 -4.23 0.12 -4.81 115.64 103.75 3dxj s THR 70 Ca -0.14 1.43 0.00 0.00 -1.18 0.00 0.00 61.69 61.79 3dxj s THR 70 Cb 0.17 -4.08 0.00 0.00 1.34 0.00 0.00 72.50 69.93 3dxj s THR 70 CO 0.71 -0.31 0.00 0.61 -0.54 0.00 0.00 174.62 175.09 3dxj n GLY 71 N 3.96 0.00 0.90 3.99 0.00 -1.23 -3.72 105.19 109.09 3dxj n GLY 71 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 3dxj n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3dxj n ARG 72 N -0.32 0.39 -3.60 1.61 1.74 -1.26 -4.68 116.66 110.54 3dxj n ARG 72 Ca 0.00 0.00 -0.13 0.00 -0.77 0.00 0.00 57.85 56.95 3dxj n ARG 72 Cb 0.00 -1.28 -0.06 0.00 -1.02 0.00 0.00 32.46 30.10 3dxj n ARG 72 CO 0.00 0.00 0.00 -1.17 -1.52 0.00 0.00 177.63 174.94 3dxj s LEU 73 N 0.00 0.06 -0.03 0.55 2.96 -1.24 -4.83 118.68 116.15 3dxj s LEU 73 Ca 0.00 0.12 0.01 0.00 -0.22 0.00 0.00 54.13 54.03 3dxj s LEU 73 Cb 0.00 2.01 0.02 0.00 0.50 0.00 0.00 46.19 48.73 3dxj s LEU 73 CO 0.00 -0.71 -0.01 0.68 -1.32 0.00 0.00 176.35 175.00 3dxj s VAL 74 N -2.47 0.20 0.00 1.68 -7.23 -1.26 -5.02 120.40 106.29 3dxj s VAL 74 Ca -0.05 0.04 0.00 0.00 -1.81 0.00 0.00 61.98 60.16 3dxj s VAL 74 Cb -0.01 -0.27 0.00 0.00 0.56 0.00 0.00 36.38 36.66 3dxj s VAL 74 CO -0.02 0.13 0.00 2.22 -0.31 0.00 0.00 175.10 177.12 3dxj n PHE 75 N 3.95 0.00 0.00 2.82 1.16 -1.26 -5.13 117.46 119.00 3dxj n PHE 75 Ca -0.25 0.00 0.00 0.00 -1.87 0.00 0.00 57.45 55.33 3dxj n PHE 75 Cb 0.52 0.00 0.00 0.00 -1.61 0.00 0.00 39.48 38.39 3dxj n PHE 75 CO 0.00 0.00 0.00 0.41 -1.87 0.00 0.00 176.76 175.30 3dxj n GLY 76 N 5.00 4.33 0.36 4.97 0.00 -1.26 -4.94 105.19 113.64 3dxj n GLY 76 Ca 0.00 -1.26 -0.14 0.00 0.00 0.00 0.00 46.02 44.62 3dxj n GLY 76 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3dxj h GLU 77 N 0.00 -0.87 -3.89 1.61 4.57 -2.05 -3.40 114.58 110.55 3dxj h GLU 77 Ca 0.00 0.06 -0.61 0.00 -1.18 0.00 0.00 59.36 57.63 3dxj h GLU 77 Cb 0.00 0.20 -0.40 0.00 -0.16 0.00 0.00 28.75 28.39 3dxj h GLU 77 CO 0.00 -0.58 -0.74 1.21 -1.18 0.00 0.00 179.01 177.72 3dxj s ASN 78 N -3.41 4.27 -0.20 1.04 2.47 -1.26 -4.99 114.94 112.86 3dxj s ASN 78 Ca -0.13 -1.96 -0.17 0.00 0.42 0.00 0.00 52.86 51.03 3dxj s ASN 78 Cb 0.01 -1.17 -0.12 0.00 -1.45 0.00 0.00 41.25 38.52 3dxj s ASN 78 CO 0.39 -0.38 -0.04 0.18 -3.72 0.00 0.00 177.10 173.53 3dxj n LEU 79 N 4.46 1.87 -4.11 3.21 4.77 -1.26 -5.07 117.00 120.86 3dxj n LEU 79 Ca 0.01 0.46 -0.12 0.00 -0.03 0.00 0.00 56.01 56.33 3dxj n LEU 79 Cb 0.41 -0.90 -0.07 0.00 -2.33 0.00 0.00 43.42 40.53 3dxj n LEU 79 CO 0.17 0.08 -0.02 0.68 -1.33 0.00 0.00 177.39 176.97 3dxj s VAL 80 N -2.40 0.00 0.28 4.08 -7.23 -1.26 -5.14 120.40 108.72 3dxj s VAL 80 Ca -0.27 -1.72 -0.30 0.00 -1.81 0.00 0.00 61.98 57.88 3dxj s VAL 80 Cb 0.06 -2.40 -0.12 0.00 0.56 0.00 0.00 36.38 34.48 3dxj s VAL 80 CO 0.46 0.00 1.54 -2.65 -0.31 0.00 0.00 175.10 174.14 3dxj n PRO 81 N -0.37 2.50 -0.30 4.82 -0.02 -1.26 -4.90 135.00 135.47 3dxj n PRO 81 Ca 0.01 0.89 0.28 0.00 -2.02 0.00 0.00 63.50 62.66 3dxj n PRO 81 Cb 0.64 -2.63 0.50 0.00 -0.02 0.00 0.00 33.50 31.98 3dxj n PRO 81 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 3dxj n GLU 82 N 2.08 -0.04 -0.00 -0.52 1.02 -1.26 -2.62 120.64 119.29 3dxj n GLU 82 Ca 0.09 1.08 0.04 0.00 -0.02 0.00 0.00 57.16 58.36 3dxj n GLU 82 Cb 0.35 -2.00 -0.06 0.00 -0.02 0.00 0.00 31.44 29.71 3dxj n GLU 82 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 3dxj n ASP 83 N -4.66 2.63 -0.35 1.62 9.92 -1.26 -4.62 116.55 119.83 3dxj n ASP 83 Ca 0.31 -0.11 0.12 0.00 -0.53 0.00 0.00 54.79 54.59 3dxj n ASP 83 Cb 1.11 1.33 0.31 0.00 -0.64 0.00 0.00 41.12 43.24 3dxj n ASP 83 CO 0.00 0.00 0.00 -0.09 0.13 0.00 0.00 177.20 177.24 3dxj h ARG 84 N 0.00 0.77 0.00 -1.24 2.43 -1.89 -0.62 114.38 113.82 3dxj h ARG 84 Ca 0.00 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.12 3dxj h ARG 84 Cb 0.36 -0.17 0.00 0.00 -0.42 0.00 0.00 29.97 29.74 3dxj h ARG 84 CO 0.00 0.51 0.00 1.47 -1.51 0.00 0.00 179.97 180.44 3dxj n LEU 85 N -4.74 0.00 -0.23 3.80 -0.00 -1.26 0.37 117.00 114.94 3dxj n LEU 85 Ca 0.23 0.28 -0.03 0.00 -0.00 0.00 0.00 56.01 56.49 3dxj n LEU 85 Cb 0.54 0.00 -0.01 0.00 -0.00 0.00 0.00 43.42 43.96 3dxj n LEU 85 CO 0.22 0.00 0.32 0.00 -0.00 0.00 0.00 177.39 177.93 3dxj n GLN 86 N -0.41 -0.18 0.00 1.47 6.02 -1.15 0.15 117.38 123.27 3dxj n GLN 86 Ca 0.00 0.90 0.00 0.00 -0.01 0.00 0.00 57.00 57.89 3dxj n GLN 86 Cb 0.00 -1.32 0.00 0.00 1.02 0.00 0.00 30.24 29.94 3dxj n GLN 86 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 177.06 177.22 3dxj n LYS 87 N -4.81 0.00 -0.33 -1.09 4.81 -0.25 0.31 118.16 116.80 3dxj n LYS 87 Ca 0.04 0.00 0.26 0.00 -0.87 0.00 0.00 58.31 57.74 3dxj n LYS 87 Cb 0.20 -0.37 0.49 0.00 0.02 0.00 0.00 35.03 35.37 3dxj n LYS 87 CO 0.00 0.00 0.00 0.93 1.17 0.00 0.00 177.40 179.50 3dxj h GLU 88 N 0.00 0.03 -0.16 1.64 4.39 0.56 0.99 114.58 122.03 3dxj h GLU 88 Ca 0.00 -0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.64 3dxj h GLU 88 Cb 0.00 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.63 3dxj h GLU 88 CO 0.00 0.02 -0.17 1.98 -1.16 0.00 0.00 179.01 179.68 3dxj h MET 89 N 0.03 0.26 0.00 2.33 4.05 0.19 -2.04 114.93 119.76 3dxj h MET 89 Ca 0.76 -0.07 0.00 0.00 -0.28 0.00 0.00 59.70 60.11 3dxj h MET 89 Cb 1.89 -0.03 0.00 0.00 -0.80 0.00 0.00 31.60 32.66 3dxj h MET 89 CO -0.80 0.43 0.00 0.93 0.23 0.00 0.00 176.91 177.70 3dxj h GLU 90 N 0.24 0.00 0.00 0.39 5.08 1.31 -3.09 114.58 118.51 3dxj h GLU 90 Ca 0.05 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 3dxj h GLU 90 Cb 0.45 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.70 3dxj h GLU 90 CO 0.03 0.00 -0.01 0.00 -1.00 0.00 0.00 179.01 178.03 3dxj h ARG 91 N 0.00 0.00 -0.55 2.33 3.08 -0.99 -3.27 114.38 114.98 3dxj h ARG 91 Ca 0.00 0.00 0.09 0.00 0.07 0.00 0.00 59.98 60.14 3dxj h ARG 91 Cb 0.84 0.00 -0.11 0.00 0.08 0.00 0.00 29.97 30.78 3dxj h ARG 91 CO 0.00 0.00 -0.37 0.82 -1.07 0.00 0.00 179.97 179.35 3dxj h ILE 92 N -0.91 0.15 -3.42 2.04 2.04 -1.49 -3.32 117.51 112.59 3dxj h ILE 92 Ca 0.00 0.00 -0.64 0.00 1.00 0.00 0.00 64.86 65.22 3dxj h ILE 92 Cb 0.01 0.15 -0.40 0.00 -0.74 0.00 0.00 36.82 35.84 3dxj h ILE 92 CO 0.00 0.00 -0.69 -0.31 0.00 0.00 0.00 178.15 177.15 3dxj s TYR 93 N -5.94 3.11 0.51 1.37 1.51 -1.17 -4.99 117.35 111.75 3dxj s TYR 93 Ca -0.14 -2.88 0.31 0.00 -1.01 0.00 0.00 57.07 53.34 3dxj s TYR 93 Cb 0.15 -2.64 1.43 0.00 -0.11 0.00 0.00 41.96 40.79 3dxj s TYR 93 CO 0.68 -0.84 1.84 -1.35 -1.11 0.00 0.00 175.55 174.77 3dxj h PRO 94 N 7.09 0.08 0.00 -1.71 0.11 -1.67 -3.43 132.00 132.48 3dxj h PRO 94 Ca -0.06 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.04 3dxj h PRO 94 Cb 0.96 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.05 3dxj h PRO 94 CO 0.58 0.05 0.00 0.41 -0.21 0.00 0.00 178.00 178.83 3dxj n GLY 95 N -1.69 2.32 3.70 -0.55 0.00 -1.26 -4.99 105.19 102.72 3dxj n GLY 95 Ca 0.22 0.38 0.00 0.00 0.00 0.00 0.00 46.02 46.63 3dxj n GLY 95 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11