#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gdj s HIS 2 N 0.00 3.15 -0.13 6.34 5.65 -1.26 -4.87 115.29 124.17 3gdj s HIS 2 Ca 0.00 -2.42 -0.09 0.00 0.25 0.00 0.00 55.06 52.80 3gdj s HIS 2 Cb 0.00 -2.23 -0.04 0.00 -1.18 0.00 0.00 32.58 29.13 3gdj s HIS 2 CO 0.00 -0.89 0.17 -0.51 -0.65 0.00 0.00 174.74 172.87 3gdj s LEU 3 N 1.13 4.34 0.89 8.88 1.43 -1.26 -5.10 118.68 128.99 3gdj s LEU 3 Ca 0.01 0.45 -0.11 0.00 -1.03 0.00 0.00 54.13 53.46 3gdj s LEU 3 Cb -0.19 -2.14 0.13 0.00 0.03 0.00 0.00 46.19 44.02 3gdj s LEU 3 CO -0.08 0.32 1.11 -0.94 0.23 0.00 0.00 176.35 176.99 3gdj s SER 4 N -0.57 3.32 0.20 2.29 1.04 -1.26 -4.72 113.70 114.00 3gdj s SER 4 Ca 0.14 1.87 -0.12 0.00 0.48 0.00 0.00 55.95 58.32 3gdj s SER 4 Cb -0.12 -2.45 0.24 0.00 0.10 0.00 0.00 66.02 63.79 3gdj s SER 4 CO 0.03 -2.79 1.68 1.23 0.98 0.00 0.00 173.24 174.37 3gdj h GLY 5 N -1.65 0.60 0.91 7.32 0.00 -1.99 -0.05 103.07 108.21 3gdj h GLY 5 Ca -0.46 0.05 0.03 0.00 0.00 0.00 0.00 47.33 46.95 3gdj h GLY 5 CO 0.48 -0.15 0.66 -0.55 0.00 0.00 0.00 176.54 176.98 3gdj h ASP 6 N 0.14 1.11 -0.19 0.19 3.32 -2.00 -2.06 116.42 116.94 3gdj h ASP 6 Ca 0.28 -0.02 -0.04 0.00 0.02 0.00 0.00 57.03 57.28 3gdj h ASP 6 Cb 0.44 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.72 3gdj h ASP 6 CO -0.45 0.77 -0.03 -0.33 -1.72 0.00 0.00 179.24 177.48 3gdj h GLU 7 N 1.29 0.35 -0.70 3.56 5.08 -1.61 -1.56 114.58 120.99 3gdj h GLU 7 Ca 0.39 -0.13 0.09 0.00 -1.00 0.00 0.00 59.36 58.72 3gdj h GLU 7 Cb -0.04 -0.02 -0.07 0.00 0.50 0.00 0.00 28.75 29.12 3gdj h GLU 7 CO -0.11 0.59 0.34 0.87 -1.00 0.00 0.00 179.01 179.69 3gdj h LYS 8 N 0.07 0.55 -0.28 2.33 1.57 -0.91 -0.15 116.57 119.76 3gdj h LYS 8 Ca 0.05 -0.03 -0.03 0.00 -1.87 0.00 0.00 60.65 58.76 3gdj h LYS 8 Cb 0.45 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.63 3gdj h LYS 8 CO 0.02 0.37 0.05 -0.91 -0.57 0.00 0.00 179.45 178.40 3gdj h ASN 9 N 0.57 0.44 -0.73 0.86 2.35 -1.30 -1.66 115.58 116.13 3gdj h ASN 9 Ca 0.34 -0.26 0.03 0.00 -0.55 0.00 0.00 56.30 55.87 3gdj h ASN 9 Cb 0.37 -0.12 -0.04 0.00 0.05 0.00 0.00 38.32 38.58 3gdj h ASN 9 CO -0.27 0.59 0.46 0.00 -1.65 0.00 0.00 177.43 176.55 3gdj h ALA 10 N 0.87 0.95 -0.04 -0.83 0.00 -0.96 -0.55 119.26 118.69 3gdj h ALA 10 Ca 0.09 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 3gdj h ALA 10 Cb 0.33 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 17.87 3gdj h ALA 10 CO 0.00 0.26 -0.03 0.28 0.00 0.00 0.00 179.25 179.76 3gdj h VAL 11 N 0.91 1.36 -0.63 0.00 2.07 -0.94 -1.79 116.25 117.23 3gdj h VAL 11 Ca 0.29 -1.13 -0.05 0.00 0.82 0.00 0.00 66.70 66.62 3gdj h VAL 11 Cb -0.01 2.04 -0.03 0.00 -1.52 0.00 0.00 31.29 31.78 3gdj h VAL 11 CO -0.10 0.31 0.20 0.45 0.02 0.00 0.00 177.57 178.44 3gdj h HIS 12 N -0.35 0.98 -0.77 1.57 -0.00 -1.30 -1.53 115.15 113.75 3gdj h HIS 12 Ca 0.01 -0.08 -0.02 0.00 -0.00 0.00 0.00 60.37 60.28 3gdj h HIS 12 Cb 0.51 -0.29 -0.04 0.00 -0.00 0.00 0.00 27.41 27.59 3gdj h HIS 12 CO 0.09 0.78 0.40 0.78 -0.00 0.00 0.00 177.93 179.98 3gdj h GLY 13 N 1.03 1.16 1.48 2.45 0.00 -1.08 -1.61 103.07 106.50 3gdj h GLY 13 Ca 0.21 -0.54 -0.15 0.00 0.00 0.00 0.00 47.33 46.85 3gdj h GLY 13 CO -0.01 0.52 -0.49 -2.00 0.00 0.00 0.00 176.54 174.56 3gdj h LEU 14 N 1.07 0.61 -0.60 3.11 7.12 -1.10 -3.27 115.31 122.24 3gdj h LEU 14 Ca 0.27 -0.30 -0.15 0.00 0.13 0.00 0.00 57.88 57.82 3gdj h LEU 14 Cb 0.06 -0.17 -0.02 0.00 -0.53 0.00 0.00 40.66 40.00 3gdj h LEU 14 CO -0.04 1.00 -0.68 -0.25 -0.13 0.00 0.00 178.44 178.34 3gdj h TRP 15 N 0.44 0.15 0.00 1.25 2.91 -1.04 -2.45 115.95 117.21 3gdj h TRP 15 Ca 0.02 -0.06 -0.00 0.00 1.13 0.00 0.00 58.89 59.97 3gdj h TRP 15 Cb 1.02 -0.02 -0.00 0.00 -0.51 0.00 0.00 29.16 29.64 3gdj h TRP 15 CO 0.04 0.75 -0.02 1.03 -1.03 0.00 0.00 178.44 179.22 3gdj h SER 16 N 0.08 0.00 0.66 2.65 0.87 -1.34 -2.81 113.55 113.65 3gdj h SER 16 Ca -0.01 0.00 -0.17 0.00 -1.23 0.00 0.00 61.79 60.38 3gdj h SER 16 Cb 1.21 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 63.14 3gdj h SER 16 CO 0.10 0.02 -1.46 0.29 -0.53 0.00 0.00 176.83 175.24 3gdj n LYS 17 N -3.58 0.62 -1.71 2.24 5.02 -0.94 -4.96 118.16 114.85 3gdj n LYS 17 Ca -0.03 0.20 -0.43 0.00 -2.02 0.00 0.00 58.31 56.04 3gdj n LYS 17 Cb 0.10 -1.79 -0.02 0.00 -0.02 0.00 0.00 35.03 33.31 3gdj n LYS 17 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3gdj n VAL 18 N -2.86 1.28 -2.63 -0.18 0.24 -1.06 -4.89 118.33 108.22 3gdj n VAL 18 Ca -0.10 -0.32 -0.42 0.00 -2.04 0.00 0.00 64.34 61.46 3gdj n VAL 18 Cb 0.84 -1.70 -0.03 0.00 -1.47 0.00 0.00 33.84 31.48 3gdj n VAL 18 CO 0.00 0.00 0.00 -0.54 -2.14 0.00 0.00 176.83 174.15 3gdj s LYS 19 N -0.89 3.20 0.37 7.34 1.02 -1.26 -4.90 119.74 124.61 3gdj s LYS 19 Ca 0.63 -0.34 0.08 0.00 0.02 0.00 0.00 55.97 56.36 3gdj s LYS 19 Cb -0.57 -4.18 0.81 0.00 -0.52 0.00 0.00 37.83 33.38 3gdj s LYS 19 CO 0.53 -2.02 1.91 -0.39 -0.92 0.00 0.00 175.35 174.47 3gdj h VAL 20 N 6.03 0.91 0.00 3.17 -1.51 -1.95 -0.20 116.25 122.70 3gdj h VAL 20 Ca -0.28 -0.24 0.00 0.00 -1.23 0.00 0.00 66.70 64.96 3gdj h VAL 20 Cb 1.06 0.16 0.00 0.00 -2.13 0.00 0.00 31.29 30.38 3gdj h VAL 20 CO 1.24 0.13 0.00 0.47 -1.23 0.00 0.00 177.57 178.18 3gdj n ASP 21 N -4.51 0.00 -0.03 4.19 9.92 -1.26 -4.32 116.55 120.53 3gdj n ASP 21 Ca 0.14 0.11 -0.07 0.00 -0.53 0.00 0.00 54.79 54.45 3gdj n ASP 21 Cb 0.37 -0.37 -0.03 0.00 -0.64 0.00 0.00 41.12 40.46 3gdj n ASP 21 CO 0.00 0.00 0.00 -0.62 0.13 0.00 0.00 177.20 176.71 3gdj n GLU 22 N -1.37 0.15 -0.07 -1.24 1.02 -0.20 -4.62 120.64 114.30 3gdj n GLU 22 Ca 0.11 0.06 -0.13 0.00 -0.02 0.00 0.00 57.16 57.18 3gdj n GLU 22 Cb 0.27 -0.85 -0.06 0.00 -0.02 0.00 0.00 31.44 30.78 3gdj n GLU 22 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 3gdj h VAL 23 N -0.18 1.32 -0.46 2.62 2.07 -1.44 0.01 116.25 120.19 3gdj h VAL 23 Ca -0.16 -1.29 0.00 0.00 0.82 0.00 0.00 66.70 66.06 3gdj h VAL 23 Cb 1.17 1.69 -0.02 0.00 -1.52 0.00 0.00 31.29 32.61 3gdj h VAL 23 CO -0.08 0.40 0.29 1.23 0.02 0.00 0.00 177.57 179.43 3gdj h GLY 24 N 0.18 0.66 1.00 2.17 0.00 -1.78 0.99 103.07 106.30 3gdj h GLY 24 Ca 0.04 -0.26 -0.01 0.00 0.00 0.00 0.00 47.33 47.10 3gdj h GLY 24 CO 0.04 0.25 0.38 -1.33 0.00 0.00 0.00 176.54 175.89 3gdj h GLY 25 N 0.62 0.97 1.27 4.60 0.00 -1.70 -0.67 103.07 108.16 3gdj h GLY 25 Ca 0.17 -0.42 -0.08 0.00 0.00 0.00 0.00 47.33 47.00 3gdj h GLY 25 CO -0.03 0.40 0.02 -2.09 0.00 0.00 0.00 176.54 174.84 3gdj h GLU 26 N 0.90 0.89 -0.25 4.80 4.81 -0.81 -1.17 114.58 123.75 3gdj h GLU 26 Ca 0.23 -0.24 -0.09 0.00 -0.13 0.00 0.00 59.36 59.13 3gdj h GLU 26 Cb 0.00 -0.10 -0.00 0.00 0.63 0.00 0.00 28.75 29.28 3gdj h GLU 26 CO -0.04 0.87 -0.21 0.00 -0.73 0.00 0.00 179.01 178.90 3gdj h ALA 27 N 1.19 0.36 -0.22 2.92 0.00 -0.64 -0.40 119.26 122.47 3gdj h ALA 27 Ca 0.16 -0.36 -0.01 0.00 0.00 0.00 0.00 54.91 54.71 3gdj h ALA 27 Cb 0.46 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 3gdj h ALA 27 CO 0.02 0.30 0.11 1.25 0.00 0.00 0.00 179.25 180.93 3gdj h LEU 28 N 0.29 0.27 0.06 0.00 5.85 -1.15 -2.69 115.31 117.95 3gdj h LEU 28 Ca 0.04 -0.10 0.02 0.00 0.84 0.00 0.00 57.88 58.69 3gdj h LEU 28 Cb 0.75 -0.07 -0.03 0.00 0.37 0.00 0.00 40.66 41.68 3gdj h LEU 28 CO 0.05 0.29 -0.18 1.23 -0.34 0.00 0.00 178.44 179.49 3gdj h GLY 29 N 0.23 -0.30 0.65 3.75 0.00 -1.16 -2.18 103.07 104.06 3gdj h GLY 29 Ca 0.08 0.21 0.07 0.00 0.00 0.00 0.00 47.33 47.68 3gdj h GLY 29 CO -0.01 -0.17 0.40 3.21 0.00 0.00 0.00 176.54 179.97 3gdj h ARG 30 N -0.33 0.70 -0.55 4.80 3.08 -1.12 -1.32 114.38 119.64 3gdj h ARG 30 Ca 0.04 -0.04 0.08 0.00 0.07 0.00 0.00 59.98 60.12 3gdj h ARG 30 Cb 0.37 -0.16 -0.06 0.00 0.08 0.00 0.00 29.97 30.20 3gdj h ARG 30 CO -0.13 0.46 0.20 1.25 -1.07 0.00 0.00 179.97 180.69 3gdj h LEU 31 N 0.72 0.20 -0.91 3.04 5.85 -1.12 0.26 115.31 123.35 3gdj h LEU 31 Ca 0.32 0.07 -0.09 0.00 0.84 0.00 0.00 57.88 59.02 3gdj h LEU 31 Cb 0.22 0.05 -0.02 0.00 0.37 0.00 0.00 40.66 41.28 3gdj h LEU 31 CO -0.20 0.13 -0.13 -0.07 -0.34 0.00 0.00 178.44 177.84 3gdj h LEU 32 N 0.38 0.65 0.16 2.25 3.38 -1.03 0.28 115.31 121.38 3gdj h LEU 32 Ca 0.27 -0.19 -0.30 0.00 0.09 0.00 0.00 57.88 57.75 3gdj h LEU 32 Cb 0.31 -0.17 0.01 0.00 0.09 0.00 0.00 40.66 40.89 3gdj h LEU 32 CO -0.27 0.80 -1.40 -0.37 0.09 0.00 0.00 178.44 177.29 3gdj h VAL 33 N 0.60 1.34 0.12 1.22 -1.51 -0.77 -3.34 116.25 113.90 3gdj h VAL 33 Ca 0.10 -2.89 -0.27 0.00 -1.23 0.00 0.00 66.70 62.42 3gdj h VAL 33 Cb 0.57 2.92 0.01 0.00 -2.13 0.00 0.00 31.29 32.65 3gdj h VAL 33 CO 0.04 0.85 -1.21 0.58 -1.23 0.00 0.00 177.57 176.60 3gdj h VAL 34 N 0.09 1.47 -3.09 7.19 2.07 -0.43 -3.39 116.25 120.15 3gdj h VAL 34 Ca -0.20 -2.93 -0.62 0.00 0.82 0.00 0.00 66.70 63.77 3gdj h VAL 34 Cb 2.04 2.86 -0.41 0.00 -1.52 0.00 0.00 31.29 34.26 3gdj h VAL 34 CO 0.21 0.86 -0.63 -0.31 0.02 0.00 0.00 177.57 177.72 3gdj s TYR 35 N -2.76 3.18 0.33 1.57 2.02 0.98 -4.99 117.35 117.68 3gdj s TYR 35 Ca -0.05 -3.16 0.36 0.00 -0.37 0.00 0.00 57.07 53.85 3gdj s TYR 35 Cb 0.07 -2.54 1.95 0.00 -0.40 0.00 0.00 41.96 41.03 3gdj s TYR 35 CO 0.89 -0.63 2.11 -1.35 -1.57 0.00 0.00 175.55 175.00 3gdj h PRO 36 N 5.77 0.00 0.00 -1.71 0.11 -1.77 -1.81 132.00 132.59 3gdj h PRO 36 Ca 0.09 0.00 -0.08 0.00 0.11 0.00 0.00 66.00 66.12 3gdj h PRO 36 Cb 0.81 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.91 3gdj h PRO 36 CO 0.67 0.00 -0.36 0.11 -0.21 0.00 0.00 178.00 178.21 3gdj h TRP 37 N 0.00 0.00 0.00 0.65 0.09 -1.92 -2.85 115.95 111.92 3gdj h TRP 37 Ca 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 58.89 58.97 3gdj h TRP 37 Cb 0.03 0.00 -0.00 0.00 0.08 0.00 0.00 29.16 29.27 3gdj h TRP 37 CO 0.00 0.36 -0.03 1.79 0.09 0.00 0.00 178.44 180.65 3gdj h THR 38 N 0.00 0.47 0.00 0.12 1.35 -1.66 -1.84 112.91 111.35 3gdj h THR 38 Ca -0.00 -0.13 -0.00 0.00 -0.55 0.00 0.00 66.41 65.73 3gdj h THR 38 Cb 0.88 1.08 -0.00 0.00 -1.73 0.00 0.00 68.15 68.39 3gdj h THR 38 CO 0.05 0.03 -0.01 0.03 -0.25 0.00 0.00 175.52 175.36 3gdj h ARG 39 N 0.00 0.00 -1.13 4.72 3.08 -1.70 -1.94 114.38 117.41 3gdj h ARG 39 Ca -0.00 0.00 0.33 0.00 0.07 0.00 0.00 59.98 60.38 3gdj h ARG 39 Cb 0.08 0.00 -0.11 0.00 0.08 0.00 0.00 29.97 30.02 3gdj h ARG 39 CO 0.00 0.01 0.72 -0.09 -1.07 0.00 0.00 179.97 179.54 3gdj h ARG 40 N 0.00 0.28 -0.01 0.04 2.43 -1.53 -1.70 114.38 113.89 3gdj h ARG 40 Ca -0.00 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.15 3gdj h ARG 40 Cb 0.03 -0.06 0.00 0.00 -0.42 0.00 0.00 29.97 29.52 3gdj h ARG 40 CO 0.00 0.18 -0.12 1.19 -1.51 0.00 0.00 179.97 179.71 3gdj n PHE 41 N -4.68 0.00 -2.39 2.20 3.72 -0.73 -4.24 117.46 111.33 3gdj n PHE 41 Ca 0.30 0.00 -0.15 0.00 -0.05 0.00 0.00 57.45 57.55 3gdj n PHE 41 Cb 1.07 -0.13 0.03 0.00 -0.94 0.00 0.00 39.48 39.51 3gdj n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 3gdj n PHE 42 N -0.74 2.18 0.27 1.38 3.72 -0.64 -4.88 117.46 118.74 3gdj n PHE 42 Ca 0.15 -2.30 0.15 0.00 -0.05 0.00 0.00 57.45 55.41 3gdj n PHE 42 Cb 0.29 -0.28 0.66 0.00 -0.94 0.00 0.00 39.48 39.21 3gdj n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 3gdj h GLU 43 N 2.42 0.00 0.00 -1.08 5.08 -1.74 -1.22 114.58 118.04 3gdj h GLU 43 Ca 0.15 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.51 3gdj h GLU 43 Cb 1.37 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.62 3gdj h GLU 43 CO 0.54 0.07 0.00 -1.13 -1.00 0.00 0.00 179.01 177.49 3gdj n SER 44 N -3.22 0.00 0.00 1.42 3.41 -1.26 -3.43 113.62 110.54 3gdj n SER 44 Ca 0.00 0.23 0.14 0.00 -0.26 0.00 0.00 58.87 58.99 3gdj n SER 44 Cb 0.32 -0.41 0.82 0.00 -0.26 0.00 0.00 64.21 64.68 3gdj n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 3gdj n PHE 45 N -1.41 0.00 -3.12 7.33 3.01 -0.46 -5.01 117.46 117.81 3gdj n PHE 45 Ca 0.09 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.55 3gdj n PHE 45 Cb 0.27 -0.07 0.00 0.00 -0.01 0.00 0.00 39.48 39.67 3gdj n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3gdj n GLY 46 N 0.88 1.44 3.68 1.37 0.00 -1.22 -4.83 105.19 106.52 3gdj n GLY 46 Ca 0.20 -0.64 -0.42 0.00 0.00 0.00 0.00 46.02 45.15 3gdj n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3gdj s ASP 47 N -4.00 6.62 -0.01 1.61 2.15 -1.26 -4.85 116.67 116.93 3gdj s ASP 47 Ca 0.00 2.42 0.04 0.00 0.43 0.00 0.00 52.55 55.44 3gdj s ASP 47 Cb 0.00 -2.56 0.06 0.00 -0.30 0.00 0.00 42.92 40.13 3gdj s ASP 47 CO 0.00 -0.89 1.03 0.18 -0.17 0.00 0.00 175.17 175.32 3gdj n LEU 48 N 5.98 0.25 0.17 -1.34 4.77 -1.26 -4.33 117.00 121.23 3gdj n LEU 48 Ca 0.16 -1.23 0.04 0.00 -0.03 0.00 0.00 56.01 54.95 3gdj n LEU 48 Cb 0.41 -0.03 0.23 0.00 -2.33 0.00 0.00 43.42 41.71 3gdj n LEU 48 CO 0.63 0.31 0.60 0.77 -1.33 0.00 0.00 177.39 178.36 3gdj h SER 49 N 0.11 0.00 -3.72 -1.43 4.64 -1.95 -3.44 113.55 107.76 3gdj h SER 49 Ca -0.02 0.00 -0.41 0.00 -0.47 0.00 0.00 61.79 60.88 3gdj h SER 49 Cb 1.43 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.38 3gdj h SER 49 CO 0.01 0.44 -0.63 0.42 -0.87 0.00 0.00 176.83 176.20 3gdj s THR 50 N -3.38 1.04 0.20 2.95 -4.23 -1.26 -5.04 115.64 105.90 3gdj s THR 50 Ca 0.01 -2.02 -0.10 0.00 -1.18 0.00 0.00 61.69 58.40 3gdj s THR 50 Cb 0.10 -2.55 0.12 0.00 1.34 0.00 0.00 72.50 71.51 3gdj s THR 50 CO 0.71 -0.16 1.76 0.00 -0.54 0.00 0.00 174.62 176.40 3gdj h ALA 51 N 2.33 0.92 -0.74 3.99 0.00 -1.96 -1.98 119.26 121.81 3gdj h ALA 51 Ca -0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.33 3gdj h ALA 51 Cb 1.23 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 18.71 3gdj h ALA 51 CO 0.66 0.52 0.39 0.22 0.00 0.00 0.00 179.25 181.04 3gdj h ASP 52 N 1.01 0.94 0.09 0.00 3.58 -1.97 -0.45 116.42 119.63 3gdj h ASP 52 Ca 0.24 -0.11 -0.00 0.00 0.42 0.00 0.00 57.03 57.58 3gdj h ASP 52 Cb 0.18 -0.24 0.00 0.00 1.72 0.00 0.00 39.33 40.99 3gdj h ASP 52 CO -0.02 0.78 -0.05 0.00 -2.88 0.00 0.00 179.24 177.07 3gdj h ALA 53 N 1.20 -0.13 -0.59 -0.78 0.00 -1.84 -2.49 119.26 114.63 3gdj h ALA 53 Ca 0.26 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.07 3gdj h ALA 53 Cb 0.06 0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.87 3gdj h ALA 53 CO -0.04 -0.52 0.30 0.28 0.00 0.00 0.00 179.25 179.28 3gdj h VAL 54 N -0.24 1.20 -0.00 0.00 2.07 -1.26 -3.09 116.25 114.93 3gdj h VAL 54 Ca -0.01 -0.55 0.00 0.00 0.82 0.00 0.00 66.70 66.95 3gdj h VAL 54 Cb 0.20 0.48 0.00 0.00 -1.52 0.00 0.00 31.29 30.45 3gdj h VAL 54 CO 0.02 0.23 -0.09 0.23 0.02 0.00 0.00 177.57 177.98 3gdj n MET 55 N -4.55 0.36 -1.08 1.57 2.81 -0.19 -3.06 117.12 112.99 3gdj n MET 55 Ca 0.04 -0.08 -0.01 0.00 -1.81 0.00 0.00 57.70 55.83 3gdj n MET 55 Cb 0.11 -1.50 0.14 0.00 -0.71 0.00 0.00 33.22 31.26 3gdj n MET 55 CO 0.00 0.00 0.00 0.09 1.51 0.00 0.00 175.97 177.57 3gdj n ASN 56 N -1.25 2.37 -4.31 7.83 4.13 -0.94 -5.01 115.26 118.08 3gdj n ASN 56 Ca 0.12 -3.63 -0.37 0.00 1.68 0.00 0.00 54.58 52.37 3gdj n ASN 56 Cb 0.29 -0.46 -0.13 0.00 -1.54 0.00 0.00 39.78 37.94 3gdj n ASN 56 CO 0.00 0.00 0.00 0.21 0.28 0.00 0.00 177.26 177.75 3gdj s ASN 57 N -3.22 5.13 0.39 6.41 3.84 -1.17 -5.00 114.94 121.32 3gdj s ASN 57 Ca 0.40 -0.85 0.08 0.00 0.21 0.00 0.00 52.86 52.70 3gdj s ASN 57 Cb 0.38 -1.86 0.79 0.00 -0.55 0.00 0.00 41.25 40.01 3gdj s ASN 57 CO -0.05 -0.23 1.97 -0.65 -2.79 0.00 0.00 177.10 175.35 3gdj h PRO 58 N 8.22 0.41 -0.15 0.43 0.11 -1.92 -2.30 132.00 136.80 3gdj h PRO 58 Ca -0.29 -0.06 -0.16 0.00 0.11 0.00 0.00 66.00 65.60 3gdj h PRO 58 Cb 1.11 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 32.14 3gdj h PRO 58 CO 0.60 0.39 -0.56 -0.22 -0.21 0.00 0.00 178.00 178.00 3gdj h LYS 59 N 0.41 0.47 -0.77 1.05 3.64 -1.95 0.25 116.57 119.68 3gdj h LYS 59 Ca 0.10 -0.30 -0.03 0.00 -1.27 0.00 0.00 60.65 59.14 3gdj h LYS 59 Cb 0.17 0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 32.00 3gdj h LYS 59 CO -0.00 0.91 0.35 0.28 -2.27 0.00 0.00 179.45 178.71 3gdj h VAL 60 N 0.36 1.25 0.04 2.00 2.07 -1.81 -1.31 116.25 118.85 3gdj h VAL 60 Ca 0.00 -0.73 -0.00 0.00 0.82 0.00 0.00 66.70 66.79 3gdj h VAL 60 Cb 1.09 0.30 0.00 0.00 -1.52 0.00 0.00 31.29 31.17 3gdj h VAL 60 CO 0.10 0.30 -0.02 0.11 0.02 0.00 0.00 177.57 178.09 3gdj h LYS 61 N 1.09 -0.05 -0.73 1.57 1.57 -1.18 0.12 116.57 118.96 3gdj h LYS 61 Ca 0.26 0.00 0.06 0.00 -1.87 0.00 0.00 60.65 59.10 3gdj h LYS 61 Cb 0.15 0.01 -0.06 0.00 0.08 0.00 0.00 32.23 32.42 3gdj h LYS 61 CO -0.03 0.21 0.43 0.00 -0.57 0.00 0.00 179.45 179.48 3gdj h ALA 62 N 0.66 0.98 -0.07 3.86 0.00 -0.94 -1.56 119.26 122.19 3gdj h ALA 62 Ca -0.00 0.00 -0.19 0.00 0.00 0.00 0.00 54.91 54.72 3gdj h ALA 62 Cb 0.27 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.89 3gdj h ALA 62 CO 0.01 0.14 -0.75 1.25 0.00 0.00 0.00 179.25 179.90 3gdj h HIS 63 N 0.79 0.54 -0.61 0.00 -0.00 -1.19 -2.92 115.15 111.77 3gdj h HIS 63 Ca 0.32 -0.25 -0.02 0.00 -0.00 0.00 0.00 60.37 60.42 3gdj h HIS 63 Cb 0.16 -0.08 -0.03 0.00 -0.00 0.00 0.00 27.41 27.46 3gdj h HIS 63 CO -0.06 1.01 0.31 0.78 -0.00 0.00 0.00 177.93 179.97 3gdj h GLY 64 N 1.30 0.92 0.36 5.26 0.00 -0.55 -1.45 103.07 108.90 3gdj h GLY 64 Ca -0.03 -0.44 0.06 0.00 0.00 0.00 0.00 47.33 46.92 3gdj h GLY 64 CO 0.13 0.42 -0.07 0.23 0.00 0.00 0.00 176.54 177.25 3gdj h SER 65 N 0.83 -0.28 0.13 0.19 0.87 -1.26 0.18 113.55 114.21 3gdj h SER 65 Ca 0.21 0.10 -0.05 0.00 -1.23 0.00 0.00 61.79 60.81 3gdj h SER 65 Cb 0.09 0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 62.23 3gdj h SER 65 CO -0.03 -0.10 -0.19 0.11 -0.53 0.00 0.00 176.83 176.09 3gdj h LYS 66 N 0.01 0.12 -0.30 2.24 1.57 -1.36 -0.95 116.57 117.91 3gdj h LYS 66 Ca 0.16 -0.03 -0.15 0.00 -1.87 0.00 0.00 60.65 58.76 3gdj h LYS 66 Cb 0.24 -0.02 -0.00 0.00 0.08 0.00 0.00 32.23 32.53 3gdj h LYS 66 CO -0.33 0.31 -0.39 0.28 -0.57 0.00 0.00 179.45 178.75 3gdj h VAL 67 N 0.11 1.29 -0.58 0.50 2.07 -0.52 -2.21 116.25 116.91 3gdj h VAL 67 Ca 0.02 -1.58 -0.11 0.00 0.82 0.00 0.00 66.70 65.86 3gdj h VAL 67 Cb 0.41 1.59 -0.02 0.00 -1.52 0.00 0.00 31.29 31.75 3gdj h VAL 67 CO 0.03 0.51 -0.05 0.25 0.02 0.00 0.00 177.57 178.33 3gdj h LEU 68 N 0.56 1.04 -1.17 2.57 5.85 -0.34 -1.94 115.31 121.89 3gdj h LEU 68 Ca 0.04 -0.32 -0.03 0.00 0.84 0.00 0.00 57.88 58.41 3gdj h LEU 68 Cb 0.99 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 41.71 3gdj h LEU 68 CO 0.09 1.12 0.24 0.78 -0.34 0.00 0.00 178.44 180.33 3gdj h ASN 69 N 0.95 0.74 -0.59 1.25 2.35 -1.19 -1.97 115.58 117.12 3gdj h ASN 69 Ca 0.16 -0.09 -0.09 0.00 -0.55 0.00 0.00 56.30 55.73 3gdj h ASN 69 Cb 0.62 -0.19 -0.02 0.00 0.05 0.00 0.00 38.32 38.77 3gdj h ASN 69 CO 0.04 0.66 0.01 -1.28 -1.65 0.00 0.00 177.43 175.21 3gdj h SER 70 N 0.81 1.02 -0.54 5.81 0.87 -1.12 -0.98 113.55 119.42 3gdj h SER 70 Ca 0.19 -0.30 0.01 0.00 -1.23 0.00 0.00 61.79 60.46 3gdj h SER 70 Cb 0.15 -0.27 -0.03 0.00 -0.44 0.00 0.00 62.40 61.81 3gdj h SER 70 CO -0.02 1.07 0.36 -0.26 -0.53 0.00 0.00 176.83 177.45 3gdj h PHE 71 N 0.93 0.68 -0.54 2.24 -1.00 -1.19 -2.72 116.94 115.34 3gdj h PHE 71 Ca 0.17 0.02 -0.10 0.00 2.81 0.00 0.00 57.97 60.87 3gdj h PHE 71 Cb 0.54 -0.23 -0.02 0.00 3.61 0.00 0.00 35.95 39.85 3gdj h PHE 71 CO 0.04 0.43 -0.05 0.78 -1.61 0.00 0.00 178.31 177.90 3gdj h GLY 72 N 0.73 1.05 0.34 -1.45 0.00 -0.67 -1.76 103.07 101.32 3gdj h GLY 72 Ca 0.20 -0.81 0.12 0.00 0.00 0.00 0.00 47.33 46.84 3gdj h GLY 72 CO -0.04 0.74 0.42 -0.55 0.00 0.00 0.00 176.54 177.11 3gdj h ASP 73 N 0.85 0.53 -0.49 0.19 3.32 -0.98 -2.17 116.42 117.67 3gdj h ASP 73 Ca 0.15 0.08 -0.10 0.00 0.02 0.00 0.00 57.03 57.18 3gdj h ASP 73 Cb 0.59 -0.01 -0.02 0.00 0.22 0.00 0.00 39.33 40.11 3gdj h ASP 73 CO 0.04 0.26 -0.05 1.23 -1.72 0.00 0.00 179.24 179.00 3gdj h GLY 74 N 0.65 1.02 1.03 2.75 0.00 -1.14 -2.64 103.07 104.74 3gdj h GLY 74 Ca 0.42 -0.76 0.04 0.00 0.00 0.00 0.00 47.33 47.03 3gdj h GLY 74 CO -0.32 0.70 0.55 1.41 0.00 0.00 0.00 176.54 178.88 3gdj h LEU 75 N 0.86 0.87 -1.45 3.11 3.38 -0.71 -1.95 115.31 119.43 3gdj h LEU 75 Ca 0.15 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.11 3gdj h LEU 75 Cb 0.57 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.13 3gdj h LEU 75 CO 0.03 0.59 0.00 0.59 0.09 0.00 0.00 178.44 179.75 3gdj n ASN 76 N -4.45 2.12 -2.75 -0.43 4.13 -0.96 -4.05 115.26 108.87 3gdj n ASN 76 Ca 0.11 -1.95 -0.03 0.00 1.68 0.00 0.00 54.58 54.39 3gdj n ASN 76 Cb 0.13 -0.24 0.07 0.00 -1.54 0.00 0.00 39.78 38.19 3gdj n ASN 76 CO 0.00 0.00 0.00 1.41 0.28 0.00 0.00 177.26 178.95 3gdj n HIS 77 N 0.65 0.29 0.28 3.10 8.25 -0.83 -4.93 115.22 122.02 3gdj n HIS 77 Ca 0.14 -2.22 0.15 0.00 -0.26 0.00 0.00 57.72 55.53 3gdj n HIS 77 Cb 0.35 0.22 0.90 0.00 1.12 0.00 0.00 29.99 32.58 3gdj n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 3gdj h LEU 78 N 2.38 0.00 -0.96 2.41 3.38 -1.52 0.14 115.31 121.14 3gdj h LEU 78 Ca -0.20 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.74 3gdj h LEU 78 Cb 1.25 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.97 3gdj h LEU 78 CO 0.18 0.00 0.33 -2.24 0.09 0.00 0.00 178.44 176.80 3gdj h ASP 79 N 0.00 0.98 -2.11 -0.43 2.03 -1.89 -3.39 116.42 111.60 3gdj h ASP 79 Ca 0.02 -0.12 -0.57 0.00 -0.73 0.00 0.00 57.03 55.62 3gdj h ASP 79 Cb 0.09 -0.25 -0.40 0.00 -0.83 0.00 0.00 39.33 37.94 3gdj h ASP 79 CO -0.00 0.85 -0.96 -3.20 -1.03 0.00 0.00 179.24 174.89 3gdj n ASN 80 N -4.31 1.01 -0.07 4.15 5.15 0.46 -4.91 115.26 116.74 3gdj n ASN 80 Ca 0.07 -2.85 -0.15 0.00 -0.60 0.00 0.00 54.58 51.05 3gdj n ASN 80 Cb 0.16 -0.64 -0.05 0.00 -0.53 0.00 0.00 39.78 38.71 3gdj n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 3gdj h LEU 81 N 4.24 0.94 -0.24 1.20 3.38 -1.71 -2.75 115.31 120.35 3gdj h LEU 81 Ca 0.12 -0.54 0.06 0.00 0.09 0.00 0.00 57.88 57.60 3gdj h LEU 81 Cb 0.83 -0.27 -0.06 0.00 0.09 0.00 0.00 40.66 41.25 3gdj h LEU 81 CO 0.55 1.31 -0.13 0.50 0.09 0.00 0.00 178.44 180.76 3gdj h LYS 82 N 0.60 -0.10 -0.25 1.13 3.64 -1.91 0.64 116.57 120.33 3gdj h LYS 82 Ca 0.01 0.01 -0.13 0.00 -1.27 0.00 0.00 60.65 59.27 3gdj h LYS 82 Cb 1.16 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.99 3gdj h LYS 82 CO 0.12 -0.06 -0.37 0.78 -2.27 0.00 0.00 179.45 177.65 3gdj h GLY 83 N -0.10 0.63 1.00 5.01 0.00 -1.95 -1.62 103.07 106.04 3gdj h GLY 83 Ca 0.13 -0.60 -0.01 0.00 0.00 0.00 0.00 47.33 46.84 3gdj h GLY 83 CO -0.31 0.55 0.37 -0.84 0.00 0.00 0.00 176.54 176.31 3gdj h THR 84 N 0.48 1.21 -0.60 4.70 2.02 -1.11 -3.22 112.91 116.40 3gdj h THR 84 Ca 0.05 -0.53 0.00 0.00 0.77 0.00 0.00 66.41 66.69 3gdj h THR 84 Cb 0.86 0.32 0.00 0.00 -1.74 0.00 0.00 68.15 67.60 3gdj h THR 84 CO 0.07 0.23 0.00 -1.22 0.37 0.00 0.00 175.52 174.98 3gdj n TYR 85 N -4.51 0.80 0.18 3.16 4.02 0.17 -4.68 117.16 116.29 3gdj n TYR 85 Ca 0.05 -0.40 -0.14 0.00 -0.01 0.00 0.00 57.90 57.40 3gdj n TYR 85 Cb 0.09 -0.00 -0.07 0.00 -0.02 0.00 0.00 39.34 39.34 3gdj n TYR 85 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3gdj h ALA 86 N 4.42 -0.46 -0.45 -0.72 0.00 -1.30 0.33 119.26 121.08 3gdj h ALA 86 Ca 0.00 -0.08 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 3gdj h ALA 86 Cb 1.00 0.27 -0.02 0.00 0.00 0.00 0.00 17.79 19.04 3gdj h ALA 86 CO 0.00 -0.78 0.17 0.87 0.00 0.00 0.00 179.25 179.51 3gdj h LYS 87 N -0.47 0.67 -0.44 0.00 1.79 -1.83 -2.15 116.57 114.13 3gdj h LYS 87 Ca -0.02 -0.13 -0.02 0.00 -2.18 0.00 0.00 60.65 58.31 3gdj h LYS 87 Cb 0.42 -0.11 -0.02 0.00 -1.58 0.00 0.00 32.23 30.94 3gdj h LYS 87 CO -0.01 0.62 0.21 -0.07 -1.08 0.00 0.00 179.45 179.12 3gdj h LEU 88 N 0.58 0.55 0.08 2.94 3.38 -1.82 -0.82 115.31 120.19 3gdj h LEU 88 Ca 0.15 -0.05 0.02 0.00 0.09 0.00 0.00 57.88 58.08 3gdj h LEU 88 Cb 0.21 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.79 3gdj h LEU 88 CO -0.01 0.48 -0.17 -1.28 0.09 0.00 0.00 178.44 177.55 3gdj h SER 89 N 0.62 -0.47 -0.28 -0.43 0.87 -0.11 0.87 113.55 114.63 3gdj h SER 89 Ca 0.16 0.06 0.07 0.00 -1.23 0.00 0.00 61.79 60.84 3gdj h SER 89 Cb 0.08 0.18 -0.08 0.00 -0.44 0.00 0.00 62.40 62.14 3gdj h SER 89 CO -0.02 -0.24 -0.31 -0.33 -0.53 0.00 0.00 176.83 175.40 3gdj h GLU 90 N -0.32 -0.28 -0.30 2.24 5.08 -0.64 0.19 114.58 120.55 3gdj h GLU 90 Ca 0.03 0.02 0.06 0.00 -1.00 0.00 0.00 59.36 58.47 3gdj h GLU 90 Cb 0.34 0.06 -0.06 0.00 0.50 0.00 0.00 28.75 29.60 3gdj h GLU 90 CO -0.11 -0.19 -0.11 1.25 -1.00 0.00 0.00 179.01 178.85 3gdj h LEU 91 N -0.30 -0.40 -0.30 1.33 5.85 -0.95 0.26 115.31 120.81 3gdj h LEU 91 Ca 0.14 0.11 -0.19 0.00 0.84 0.00 0.00 57.88 58.77 3gdj h LEU 91 Cb 0.52 0.23 -0.01 0.00 0.37 0.00 0.00 40.66 41.78 3gdj h LEU 91 CO -0.45 -0.15 -0.87 0.45 -0.34 0.00 0.00 178.44 177.09 3gdj h HIS 92 N -0.06 0.27 0.00 1.25 3.86 -0.45 -0.71 115.15 119.31 3gdj h HIS 92 Ca 0.15 -0.15 -0.04 0.00 -1.16 0.00 0.00 60.37 59.18 3gdj h HIS 92 Cb 0.29 -0.03 -0.01 0.00 1.06 0.00 0.00 27.41 28.72 3gdj h HIS 92 CO -0.32 0.96 -0.90 0.00 0.86 0.00 0.00 177.93 178.53 3gdj h ASP 94 N -1.00 0.09 0.00 0.00 3.32 -0.61 -2.97 116.42 115.24 3gdj h ASP 94 Ca -0.06 -0.05 -0.45 0.00 0.02 0.00 0.00 57.03 56.49 3gdj h ASP 94 Cb 0.85 -0.03 -0.07 0.00 0.22 0.00 0.00 39.33 40.31 3gdj h ASP 94 CO -0.03 0.69 -2.50 1.17 -1.72 0.00 0.00 179.24 176.85 3gdj n LYS 95 N -3.82 0.57 0.02 3.56 4.81 -1.02 -4.69 118.16 117.59 3gdj n LYS 95 Ca -0.02 0.25 0.06 0.00 -0.87 0.00 0.00 58.31 57.73 3gdj n LYS 95 Cb 0.62 -1.46 -0.11 0.00 0.02 0.00 0.00 35.03 34.11 3gdj n LYS 95 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 3gdj n LEU 96 N -4.15 0.40 -3.65 3.14 4.77 -0.29 -5.01 117.00 112.21 3gdj n LEU 96 Ca -0.53 0.16 -0.21 0.00 -0.03 0.00 0.00 56.01 55.41 3gdj n LEU 96 Cb 0.88 0.06 0.04 0.00 -2.33 0.00 0.00 43.42 42.08 3gdj n LEU 96 CO 0.04 0.04 -0.05 1.41 -1.33 0.00 0.00 177.39 177.51 3gdj n HIS 97 N -2.56 -1.97 -2.68 -1.77 8.25 -0.85 -4.96 115.22 108.68 3gdj n HIS 97 Ca -0.08 0.83 -0.43 0.00 -0.26 0.00 0.00 57.72 57.78 3gdj n HIS 97 Cb 0.70 -4.39 -0.02 0.00 1.12 0.00 0.00 29.99 27.39 3gdj n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3gdj s VAL 98 N -3.61 4.77 0.21 1.59 1.01 -0.39 -5.00 120.40 118.97 3gdj s VAL 98 Ca 0.05 2.04 -0.31 0.00 0.00 0.00 0.00 61.98 63.77 3gdj s VAL 98 Cb -0.01 -4.31 -0.11 0.00 0.00 0.00 0.00 36.38 31.94 3gdj s VAL 98 CO 0.80 -0.01 1.60 -0.62 0.00 0.00 0.00 175.10 176.87 3gdj s ASP 99 N 1.11 6.50 0.61 3.32 -1.08 -1.26 -4.77 116.67 121.10 3gdj s ASP 99 Ca 0.48 2.74 0.30 0.00 -0.52 0.00 0.00 52.55 55.55 3gdj s ASP 99 Cb -0.18 -2.61 1.64 0.00 -1.46 0.00 0.00 42.92 40.31 3gdj s ASP 99 CO 0.17 -0.86 2.02 1.55 0.52 0.00 0.00 175.17 178.56 3gdj h PRO 100 N 6.28 0.00 -0.74 4.34 0.13 -1.97 -2.24 132.00 137.81 3gdj h PRO 100 Ca -0.44 0.00 0.09 0.00 -0.87 0.00 0.00 66.00 64.78 3gdj h PRO 100 Cb 1.21 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.29 3gdj h PRO 100 CO 0.89 0.00 0.48 1.49 -0.23 0.00 0.00 178.00 180.64 3gdj h GLU 101 N 0.00 0.65 0.00 0.86 4.57 -1.98 -1.69 114.58 116.98 3gdj h GLU 101 Ca 0.11 -0.04 -0.02 0.00 -1.18 0.00 0.00 59.36 58.22 3gdj h GLU 101 Cb 0.71 -0.15 -0.00 0.00 -0.16 0.00 0.00 28.75 29.15 3gdj h GLU 101 CO -0.00 0.43 -0.11 -0.91 -1.18 0.00 0.00 179.01 177.24 3gdj h ASN 102 N 0.67 0.00 -0.43 1.04 2.35 -1.78 -1.85 115.58 115.59 3gdj h ASN 102 Ca 0.33 0.00 -0.13 0.00 -0.55 0.00 0.00 56.30 55.96 3gdj h ASN 102 Cb 0.42 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.78 3gdj h ASN 102 CO -0.12 0.11 -0.21 -0.26 -1.65 0.00 0.00 177.43 175.30 3gdj h PHE 103 N 0.00 1.06 -0.46 1.19 0.04 -1.48 -1.77 116.94 115.53 3gdj h PHE 103 Ca -0.00 -0.25 -0.05 0.00 2.80 0.00 0.00 57.97 60.47 3gdj h PHE 103 Cb 0.36 -0.25 -0.02 0.00 2.20 0.00 0.00 35.95 38.24 3gdj h PHE 103 CO 0.00 1.05 0.10 0.00 -0.60 0.00 0.00 178.31 178.86 3gdj h ARG 104 N 0.81 0.75 -0.54 1.51 3.08 -1.38 -2.27 114.38 116.33 3gdj h ARG 104 Ca 0.11 -0.18 -0.10 0.00 0.07 0.00 0.00 59.98 59.87 3gdj h ARG 104 Cb 0.77 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.71 3gdj h ARG 104 CO 0.06 0.74 -0.06 -0.07 -1.07 0.00 0.00 179.97 179.57 3gdj h LEU 105 N 0.62 0.99 -1.03 3.04 3.38 -1.36 -1.75 115.31 119.20 3gdj h LEU 105 Ca 0.14 -0.33 -0.10 0.00 0.09 0.00 0.00 57.88 57.68 3gdj h LEU 105 Cb 0.34 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.81 3gdj h LEU 105 CO 0.00 1.09 -0.36 0.25 0.09 0.00 0.00 178.44 179.52 3gdj h LEU 106 N 0.87 0.24 -0.33 1.67 5.85 -1.33 -0.86 115.31 121.42 3gdj h LEU 106 Ca 0.14 -0.09 -0.02 0.00 0.84 0.00 0.00 57.88 58.75 3gdj h LEU 106 Cb 0.62 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.57 3gdj h LEU 106 CO 0.04 0.59 0.13 1.23 -0.34 0.00 0.00 178.44 180.09 3gdj h GLY 107 N 1.13 0.54 2.00 3.75 0.00 -1.15 -2.03 103.07 107.30 3gdj h GLY 107 Ca 0.02 -0.29 -0.10 0.00 0.00 0.00 0.00 47.33 46.96 3gdj h GLY 107 CO 0.06 0.28 -0.49 3.43 0.00 0.00 0.00 176.54 179.81 3gdj h ASN 108 N 0.39 0.00 -0.40 0.19 2.35 -1.14 -2.56 115.58 114.42 3gdj h ASN 108 Ca 0.11 0.00 -0.13 0.00 -0.55 0.00 0.00 56.30 55.73 3gdj h ASN 108 Cb 0.19 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.55 3gdj h ASN 108 CO -0.01 0.49 -0.25 0.58 -1.65 0.00 0.00 177.43 176.59 3gdj h VAL 109 N 0.00 1.27 -0.76 2.81 2.07 -1.06 -1.33 116.25 119.25 3gdj h VAL 109 Ca -0.00 -1.40 -0.05 0.00 0.82 0.00 0.00 66.70 66.07 3gdj h VAL 109 Cb 1.01 1.19 -0.03 0.00 -1.52 0.00 0.00 31.29 31.94 3gdj h VAL 109 CO 0.06 0.48 0.29 0.25 0.02 0.00 0.00 177.57 178.67 3gdj h LEU 110 N 0.78 1.06 -0.59 2.57 5.85 -1.27 -1.64 115.31 122.06 3gdj h LEU 110 Ca 0.10 -0.18 0.00 0.00 0.84 0.00 0.00 57.88 58.64 3gdj h LEU 110 Cb 0.81 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 41.53 3gdj h LEU 110 CO 0.07 0.95 0.38 0.58 -0.34 0.00 0.00 178.44 180.09 3gdj h VAL 111 N 1.10 1.16 -0.04 1.05 2.07 -1.15 0.13 116.25 120.57 3gdj h VAL 111 Ca 0.25 -0.31 -0.11 0.00 0.82 0.00 0.00 66.70 67.36 3gdj h VAL 111 Cb 0.23 0.30 -0.01 0.00 -1.52 0.00 0.00 31.29 30.29 3gdj h VAL 111 CO -0.02 0.16 -0.47 -0.37 0.02 0.00 0.00 177.57 176.88 3gdj h VAL 112 N 0.80 1.34 -0.44 2.57 -1.51 -1.11 -2.00 116.25 115.90 3gdj h VAL 112 Ca 0.22 -1.65 -0.13 0.00 -1.23 0.00 0.00 66.70 63.90 3gdj h VAL 112 Cb -0.07 1.84 -0.01 0.00 -2.13 0.00 0.00 31.29 30.92 3gdj h VAL 112 CO -0.05 0.48 -0.24 0.58 -1.23 0.00 0.00 177.57 177.12 3gdj h VAL 113 N 0.08 1.27 -0.87 7.19 2.07 -0.67 -0.93 116.25 124.40 3gdj h VAL 113 Ca 0.00 -1.39 -0.00 0.00 0.82 0.00 0.00 66.70 66.13 3gdj h VAL 113 Cb 0.87 1.18 -0.04 0.00 -1.52 0.00 0.00 31.29 31.78 3gdj h VAL 113 CO 0.07 0.47 0.53 -0.07 0.02 0.00 0.00 177.57 178.59 3gdj h LEU 114 N 0.78 1.03 -0.60 2.57 3.38 -0.65 -1.61 115.31 120.21 3gdj h LEU 114 Ca 0.10 -0.06 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 3gdj h LEU 114 Cb 0.79 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.26 3gdj h LEU 114 CO 0.07 0.78 0.36 0.00 0.09 0.00 0.00 178.44 179.74 3gdj h ALA 115 N 1.29 0.77 -0.78 1.53 0.00 -1.13 -1.17 119.26 119.77 3gdj h ALA 115 Ca 0.31 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.12 3gdj h ALA 115 Cb -0.07 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 17.44 3gdj h ALA 115 CO -0.06 0.26 0.41 -0.09 0.00 0.00 0.00 179.25 179.77 3gdj h ARG 116 N 0.82 1.09 0.00 0.00 2.43 -0.95 -1.45 114.38 116.32 3gdj h ARG 116 Ca 0.22 -0.14 -0.21 0.00 -0.81 0.00 0.00 59.98 59.04 3gdj h ARG 116 Cb -0.00 -0.21 -0.00 0.00 -0.42 0.00 0.00 29.97 29.33 3gdj h ARG 116 CO -0.04 0.82 -0.91 0.45 -1.51 0.00 0.00 179.97 178.78 3gdj h HIS 117 N 1.08 0.46 -0.00 2.20 3.86 -1.08 -3.37 115.15 118.29 3gdj h HIS 117 Ca 0.27 -0.25 0.00 0.00 -1.16 0.00 0.00 60.37 59.23 3gdj h HIS 117 Cb 0.05 -0.05 0.00 0.00 1.06 0.00 0.00 27.41 28.47 3gdj h HIS 117 CO 0.00 1.07 -0.50 1.19 0.86 0.00 0.00 177.93 180.55 3gdj n PHE 118 N -3.70 0.00 0.00 2.45 3.01 -0.46 -5.07 117.46 113.69 3gdj n PHE 118 Ca -0.05 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.41 3gdj n PHE 118 Cb 0.82 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.29 3gdj n PHE 118 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3gdj n GLY 119 N 1.22 3.82 0.29 1.37 0.00 -0.55 -1.62 105.19 109.73 3gdj n GLY 119 Ca 0.03 0.11 0.07 0.00 0.00 0.00 0.00 46.02 46.22 3gdj n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3gdj h LYS 120 N 0.00 0.28 -0.07 1.61 3.11 -1.98 -2.62 116.57 116.90 3gdj h LYS 120 Ca 0.00 -0.02 -0.00 0.00 -2.81 0.00 0.00 60.65 57.82 3gdj h LYS 120 Cb 0.00 -0.06 -0.00 0.00 -1.00 0.00 0.00 32.23 31.16 3gdj h LYS 120 CO 0.00 0.18 0.04 1.49 -2.81 0.00 0.00 179.45 178.36 3gdj h GLU 121 N 0.29 0.10 -4.10 1.90 4.81 -1.71 -3.18 114.58 112.69 3gdj h GLU 121 Ca 0.09 -0.01 -0.72 0.00 -0.13 0.00 0.00 59.36 58.60 3gdj h GLU 121 Cb 0.03 -0.02 -0.09 0.00 0.63 0.00 0.00 28.75 29.30 3gdj h GLU 121 CO -0.02 0.07 2.61 0.34 -0.73 0.00 0.00 179.01 181.28 3gdj n PHE 122 N -4.52 3.56 -0.98 0.92 7.35 -0.99 -4.91 117.46 117.89 3gdj n PHE 122 Ca -0.02 -2.93 -0.29 0.00 -0.76 0.00 0.00 57.45 53.45 3gdj n PHE 122 Cb 0.09 -2.37 0.18 0.00 0.35 0.00 0.00 39.48 37.73 3gdj n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3gdj s THR 123 N 2.38 2.31 0.29 -2.13 -4.23 -1.20 -4.73 115.64 108.33 3gdj s THR 123 Ca 0.45 0.10 0.04 0.00 -1.18 0.00 0.00 61.69 61.10 3gdj s THR 123 Cb 0.11 -2.43 0.28 0.00 1.34 0.00 0.00 72.50 71.79 3gdj s THR 123 CO -0.04 -0.13 1.72 -0.65 -0.54 0.00 0.00 174.62 174.98 3gdj h PRO 124 N -1.93 0.49 -0.35 3.99 0.11 -1.94 -1.32 132.00 131.05 3gdj h PRO 124 Ca -0.53 -0.03 -0.05 0.00 0.11 0.00 0.00 66.00 65.50 3gdj h PRO 124 Cb 1.30 -0.11 -0.01 0.00 0.11 0.00 0.00 31.00 32.29 3gdj h PRO 124 CO 0.53 0.32 0.03 -0.44 -0.21 0.00 0.00 178.00 178.23 3gdj h ASP 125 N 0.50 0.59 -0.39 -2.05 3.32 -1.98 -2.37 116.42 114.03 3gdj h ASP 125 Ca 0.55 -0.29 -0.15 0.00 0.02 0.00 0.00 57.03 57.16 3gdj h ASP 125 Cb 0.99 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 40.37 3gdj h ASP 125 CO -0.47 0.73 -0.34 0.25 -1.72 0.00 0.00 179.24 177.69 3gdj h LEU 126 N 0.43 0.99 -0.30 1.55 5.85 -1.85 -2.81 115.31 119.17 3gdj h LEU 126 Ca 0.10 -0.43 0.06 0.00 0.84 0.00 0.00 57.88 58.46 3gdj h LEU 126 Cb 0.41 -0.28 -0.06 0.00 0.37 0.00 0.00 40.66 41.11 3gdj h LEU 126 CO 0.01 1.22 -0.09 -0.61 -0.34 0.00 0.00 178.44 178.63 3gdj h GLN 127 N 0.78 -0.03 -0.95 1.25 4.15 -1.25 -1.43 115.11 117.63 3gdj h GLN 127 Ca 0.07 0.00 0.11 0.00 0.77 0.00 0.00 58.65 59.61 3gdj h GLN 127 Cb 0.92 0.01 -0.08 0.00 0.21 0.00 0.00 27.48 28.54 3gdj h GLN 127 CO 0.09 -0.02 0.58 0.00 -1.93 0.00 0.00 178.83 177.55 3gdj h ALA 128 N 1.26 1.40 -0.48 3.38 0.00 -1.27 0.57 119.26 124.12 3gdj h ALA 128 Ca 0.15 0.03 -0.13 0.00 0.00 0.00 0.00 54.91 54.95 3gdj h ALA 128 Cb 0.25 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 3gdj h ALA 128 CO -0.32 0.18 -0.22 0.00 0.00 0.00 0.00 179.25 178.89 3gdj h ALA 129 N 1.51 0.70 0.00 0.00 0.00 -1.27 -2.40 119.26 117.80 3gdj h ALA 129 Ca 0.47 -0.39 -0.07 0.00 0.00 0.00 0.00 54.91 54.91 3gdj h ALA 129 Cb 0.45 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 3gdj h ALA 129 CO -0.26 0.67 -0.36 1.88 0.00 0.00 0.00 179.25 181.19 3gdj h TYR 130 N 0.85 0.00 -0.77 0.00 -1.99 -0.04 -2.46 116.97 112.56 3gdj h TYR 130 Ca 0.11 0.00 -0.05 0.00 2.00 0.00 0.00 58.73 60.79 3gdj h TYR 130 Cb 0.80 0.00 -0.03 0.00 2.00 0.00 0.00 36.73 39.50 3gdj h TYR 130 CO 0.05 0.36 0.30 1.96 -0.00 0.00 0.00 178.16 180.83 3gdj h GLN 131 N 0.00 1.16 -0.46 4.88 1.08 0.27 -1.82 115.11 120.21 3gdj h GLN 131 Ca -0.00 -0.21 0.01 0.00 -1.45 0.00 0.00 58.65 57.00 3gdj h GLN 131 Cb 0.68 -0.19 -0.03 0.00 -0.05 0.00 0.00 27.48 27.90 3gdj h GLN 131 CO 0.05 0.94 0.29 0.87 -0.95 0.00 0.00 178.83 180.03 3gdj h LYS 132 N 1.13 0.57 0.13 1.46 1.57 -1.00 -2.13 116.57 118.29 3gdj h LYS 132 Ca 0.26 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 59.00 3gdj h LYS 132 Cb 0.23 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.41 3gdj h LYS 132 CO -0.02 0.37 -0.06 0.28 -0.57 0.00 0.00 179.45 179.45 3gdj h VAL 133 N 0.58 0.99 -0.20 0.50 2.07 -1.28 -2.28 116.25 116.63 3gdj h VAL 133 Ca 0.17 -0.48 -0.08 0.00 0.82 0.00 0.00 66.70 67.13 3gdj h VAL 133 Cb -0.03 1.30 -0.01 0.00 -1.52 0.00 0.00 31.29 31.02 3gdj h VAL 133 CO -0.06 0.12 -0.21 -0.37 0.02 0.00 0.00 177.57 177.07 3gdj h VAL 134 N -0.39 1.24 -0.39 2.57 -1.51 -1.34 0.28 116.25 116.69 3gdj h VAL 134 Ca -0.02 -1.10 -0.06 0.00 -1.23 0.00 0.00 66.70 64.29 3gdj h VAL 134 Cb 0.32 1.32 -0.02 0.00 -2.13 0.00 0.00 31.29 30.78 3gdj h VAL 134 CO 0.03 0.35 0.01 0.00 -1.23 0.00 0.00 177.57 176.72 3gdj h ALA 135 N 1.46 1.28 -0.10 5.19 0.00 -1.36 -0.87 119.26 124.86 3gdj h ALA 135 Ca 0.06 -0.22 -0.20 0.00 0.00 0.00 0.00 54.91 54.54 3gdj h ALA 135 Cb 0.56 -0.17 0.01 0.00 0.00 0.00 0.00 17.79 18.19 3gdj h ALA 135 CO 0.04 0.49 -0.74 0.78 0.00 0.00 0.00 179.25 179.82 3gdj h GLY 136 N 0.89 0.74 0.96 0.00 0.00 -0.71 -2.53 103.07 102.43 3gdj h GLY 136 Ca 0.12 -1.11 -0.00 0.00 0.00 0.00 0.00 47.33 46.34 3gdj h GLY 136 CO 0.01 0.99 0.13 -2.08 0.00 0.00 0.00 176.54 175.60 3gdj h VAL 137 N 0.34 1.10 -0.24 4.60 2.07 -0.86 -1.85 116.25 121.41 3gdj h VAL 137 Ca -0.07 -0.25 0.02 0.00 0.82 0.00 0.00 66.70 67.22 3gdj h VAL 137 Cb 1.39 0.85 -0.02 0.00 -1.52 0.00 0.00 31.29 31.98 3gdj h VAL 137 CO 0.15 0.10 0.10 0.00 0.02 0.00 0.00 177.57 177.94 3gdj h ALA 138 N 1.03 0.28 -0.27 1.67 0.00 -1.19 -1.38 119.26 119.40 3gdj h ALA 138 Ca 0.08 0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.91 3gdj h ALA 138 Cb 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 3gdj h ALA 138 CO -0.01 -0.30 -0.24 -0.97 0.00 0.00 0.00 179.25 177.72 3gdj h ASN 139 N 0.23 0.51 -0.22 0.00 -1.24 -1.44 -1.32 115.58 112.10 3gdj h ASN 139 Ca 0.10 -0.17 -0.10 0.00 0.71 0.00 0.00 56.30 56.85 3gdj h ASN 139 Cb 0.05 -0.14 -0.02 0.00 0.73 0.00 0.00 38.32 38.94 3gdj h ASN 139 CO -0.09 0.75 -0.17 0.00 -1.29 0.00 0.00 177.43 176.63 3gdj h ALA 140 N 1.29 1.04 0.00 1.57 0.00 -1.13 -2.99 119.26 119.04 3gdj h ALA 140 Ca 0.07 -0.33 -0.08 0.00 0.00 0.00 0.00 54.91 54.57 3gdj h ALA 140 Cb 0.66 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 3gdj h ALA 140 CO 0.05 0.58 -0.36 -0.07 0.00 0.00 0.00 179.25 179.45 3gdj h LEU 141 N 0.58 0.00 -0.74 0.00 3.38 -0.97 -3.08 115.31 114.48 3gdj h LEU 141 Ca 0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.06 3gdj h LEU 141 Cb 0.63 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.38 3gdj h LEU 141 CO 0.04 0.36 0.00 0.00 0.09 0.00 0.00 178.44 178.93 3gdj n ALA 142 N -2.23 2.55 0.09 1.53 0.00 -0.52 -4.42 120.51 117.51 3gdj n ALA 142 Ca 0.01 -0.39 0.10 0.00 0.00 0.00 0.00 53.44 53.16 3gdj n ALA 142 Cb 0.58 -1.16 0.57 0.00 0.00 0.00 0.00 19.45 19.44 3gdj n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 3gdj h HIS 143 N 1.49 0.20 0.00 0.00 6.17 -1.43 1.02 115.15 122.60 3gdj h HIS 143 Ca 0.00 0.01 -0.01 0.00 0.71 0.00 0.00 60.37 61.08 3gdj h HIS 143 Cb 0.33 -0.07 -0.00 0.00 2.52 0.00 0.00 27.41 30.19 3gdj h HIS 143 CO 0.07 0.11 -0.03 0.00 0.71 0.00 0.00 177.93 178.79 3gdj h ARG 144 N 0.21 0.00 0.00 5.26 2.47 -1.86 -3.10 114.38 117.35 3gdj h ARG 144 Ca 0.13 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.85 3gdj h ARG 144 Cb 0.26 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.58 3gdj h ARG 144 CO -0.02 0.03 -0.47 0.66 0.56 0.00 0.00 179.97 180.73 3gdj n TYR 145 N -3.15 0.41 0.00 3.04 4.01 0.26 -5.03 117.16 116.71 3gdj n TYR 145 Ca -0.00 0.18 0.00 0.00 -0.16 0.00 0.00 57.90 57.92 3gdj n TYR 145 Cb 0.27 -0.51 0.00 0.00 -0.31 0.00 0.00 39.34 38.79 3gdj n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12