#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 3.37 -0.11 6.34 5.65 -1.26 -4.88 115.29 124.40 3gdj s HIS 2 Ca 0.00 -1.67 0.02 0.00 0.25 0.00 0.00 55.06 53.67 3gdj s HIS 2 Cb 0.00 -3.48 -0.01 0.00 -1.18 0.00 0.00 32.58 27.91 3gdj s HIS 2 CO 0.00 -0.97 -0.19 -0.51 -0.65 0.00 0.00 174.74 172.42 3gdj s LEU 3 N 1.43 2.39 0.98 8.88 1.43 -1.26 -5.08 118.68 127.45 3gdj s LEU 3 Ca 0.05 -0.44 -0.12 0.00 -1.03 0.00 0.00 54.13 52.59 3gdj s LEU 3 Cb -0.27 -1.50 0.18 0.00 0.03 0.00 0.00 46.19 44.63 3gdj s LEU 3 CO 0.01 0.18 1.10 -0.94 0.23 0.00 0.00 176.35 176.92 3gdj s SER 4 N 0.24 2.79 0.19 2.29 1.04 -1.26 -4.75 113.70 114.24 3gdj s SER 4 Ca -0.13 1.22 -0.12 0.00 0.48 0.00 0.00 55.95 57.40 3gdj s SER 4 Cb -0.16 -1.88 0.13 0.00 0.10 0.00 0.00 66.02 64.21 3gdj s SER 4 CO 0.07 -3.03 1.82 1.23 0.98 0.00 0.00 173.24 174.30 3gdj h GLY 5 N -1.82 0.81 0.83 7.32 0.00 -2.00 0.87 103.07 109.08 3gdj h GLY 5 Ca -0.54 -0.25 0.03 0.00 0.00 0.00 0.00 47.33 46.57 3gdj h GLY 5 CO 0.57 0.21 0.31 -0.55 0.00 0.00 0.00 176.54 177.08 3gdj h ASP 6 N 0.67 0.49 -0.64 0.19 3.45 -1.99 -0.75 116.42 117.85 3gdj h ASP 6 Ca 0.23 0.01 -0.05 0.00 0.43 0.00 0.00 57.03 57.66 3gdj h ASP 6 Cb 0.04 -0.09 -0.03 0.00 -0.56 0.00 0.00 39.33 38.69 3gdj h ASP 6 CO -0.11 0.34 0.23 -0.33 -1.57 0.00 0.00 179.24 177.80 3gdj h GLU 7 N 0.61 1.00 -0.13 3.56 5.08 -1.76 -0.71 114.58 122.23 3gdj h GLU 7 Ca 0.22 -0.19 -0.02 0.00 -1.00 0.00 0.00 59.36 58.37 3gdj h GLU 7 Cb 0.05 -0.16 -0.00 0.00 0.50 0.00 0.00 28.75 29.14 3gdj h GLU 7 CO -0.11 0.85 0.01 0.87 -1.00 0.00 0.00 179.01 179.63 3gdj h LYS 8 N 0.98 0.22 -0.70 2.33 1.57 -0.57 -1.52 116.57 118.88 3gdj h LYS 8 Ca 0.22 -0.06 0.05 0.00 -1.87 0.00 0.00 60.65 58.98 3gdj h LYS 8 Cb 0.25 -0.02 -0.05 0.00 0.08 0.00 0.00 32.23 32.48 3gdj h LYS 8 CO -0.01 0.43 0.42 -0.91 -0.57 0.00 0.00 179.45 178.80 3gdj h ASN 9 N -0.02 0.65 -0.12 0.86 4.21 -1.00 -2.19 115.58 117.98 3gdj h ASN 9 Ca 0.04 0.02 -0.13 0.00 1.21 0.00 0.00 56.30 57.43 3gdj h ASN 9 Cb 0.32 -0.12 -0.01 0.00 -1.12 0.00 0.00 38.32 37.39 3gdj h ASN 9 CO 0.00 0.43 -0.38 0.00 -1.29 0.00 0.00 177.43 176.19 3gdj h ALA 10 N 1.33 0.82 -0.12 -0.83 0.00 -1.08 -1.40 119.26 117.97 3gdj h ALA 10 Ca 0.30 -0.43 -0.11 0.00 0.00 0.00 0.00 54.91 54.67 3gdj h ALA 10 Cb 0.12 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.80 3gdj h ALA 10 CO -0.15 0.65 -0.35 -0.39 0.00 0.00 0.00 179.25 179.00 3gdj h VAL 11 N 0.53 1.37 -0.43 0.00 -1.51 -1.11 -2.27 116.25 112.84 3gdj h VAL 11 Ca 0.05 -1.66 -0.08 0.00 -1.23 0.00 0.00 66.70 63.78 3gdj h VAL 11 Cb 0.90 2.11 -0.02 0.00 -2.13 0.00 0.00 31.29 32.15 3gdj h VAL 11 CO 0.08 0.49 -0.07 0.45 -1.23 0.00 0.00 177.57 177.29 3gdj h HIS 12 N 0.04 0.80 -0.41 5.19 -0.00 -1.46 -1.69 115.15 117.62 3gdj h HIS 12 Ca -0.01 -0.13 -0.11 0.00 -0.00 0.00 0.00 60.37 60.13 3gdj h HIS 12 Cb 0.97 -0.21 -0.02 0.00 -0.00 0.00 0.00 27.41 28.15 3gdj h HIS 12 CO 0.11 0.78 -0.18 0.78 -0.00 0.00 0.00 177.93 179.42 3gdj h GLY 13 N 0.97 0.83 1.77 2.45 0.00 -1.28 -2.74 103.07 105.06 3gdj h GLY 13 Ca 0.12 -0.68 -0.17 0.00 0.00 0.00 0.00 47.33 46.61 3gdj h GLY 13 CO 0.03 0.62 -0.72 -2.00 0.00 0.00 0.00 176.54 174.47 3gdj h LEU 14 N 0.68 0.27 -0.63 3.11 5.85 -1.23 -3.33 115.31 120.04 3gdj h LEU 14 Ca 0.10 -0.18 -0.15 0.00 0.84 0.00 0.00 57.88 58.49 3gdj h LEU 14 Cb 0.67 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.61 3gdj h LEU 14 CO 0.05 0.90 -0.61 -0.25 -0.34 0.00 0.00 178.44 178.19 3gdj h TRP 15 N 0.15 0.33 0.00 1.25 2.91 -1.18 -2.43 115.95 116.99 3gdj h TRP 15 Ca -0.02 -0.13 -0.00 0.00 1.13 0.00 0.00 58.89 59.87 3gdj h TRP 15 Cb 1.28 -0.06 -0.00 0.00 -0.51 0.00 0.00 29.16 29.87 3gdj h TRP 15 CO 0.03 0.80 -0.02 0.66 -1.03 0.00 0.00 178.44 178.88 3gdj h SER 16 N 0.19 0.00 1.26 2.65 4.64 -1.60 -1.95 113.55 118.74 3gdj h SER 16 Ca -0.01 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 3gdj h SER 16 Cb 1.13 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.22 3gdj h SER 16 CO 0.10 0.02 -0.31 0.11 -0.87 0.00 0.00 176.83 175.88 3gdj h LYS 17 N 0.00 0.00 -6.66 4.77 1.57 -1.57 -3.47 116.57 111.21 3gdj h LYS 17 Ca -0.00 0.00 -0.52 0.00 -1.87 0.00 0.00 60.65 58.26 3gdj h LYS 17 Cb 0.35 0.00 0.06 0.00 0.08 0.00 0.00 32.23 32.72 3gdj h LYS 17 CO 0.00 0.00 0.95 0.08 -0.57 0.00 0.00 179.45 179.91 3gdj s VAL 18 N -3.16 2.25 -0.58 0.50 1.01 -0.73 -4.93 120.40 114.75 3gdj s VAL 18 Ca 0.08 0.18 -0.28 0.00 0.00 0.00 0.00 61.98 61.96 3gdj s VAL 18 Cb 0.12 -3.12 0.03 0.00 0.00 0.00 0.00 36.38 33.41 3gdj s VAL 18 CO 0.67 0.02 1.25 -0.54 0.00 0.00 0.00 175.10 176.49 3gdj s LYS 19 N 0.91 3.45 0.24 2.72 1.02 -1.26 -4.92 119.74 121.90 3gdj s LYS 19 Ca 0.71 0.27 -0.06 0.00 0.02 0.00 0.00 55.97 56.92 3gdj s LYS 19 Cb -0.47 -4.05 0.31 0.00 -0.52 0.00 0.00 37.83 33.10 3gdj s LYS 19 CO 0.34 -1.77 1.85 0.28 -0.92 0.00 0.00 175.35 175.13 3gdj h VAL 20 N 6.20 1.06 -0.14 3.17 2.07 -1.94 -2.01 116.25 124.66 3gdj h VAL 20 Ca -0.26 -0.33 0.00 0.00 0.82 0.00 0.00 66.70 66.93 3gdj h VAL 20 Cb 1.06 -0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.83 3gdj h VAL 20 CO 1.19 0.18 0.00 0.47 0.02 0.00 0.00 177.57 179.43 3gdj n ASP 21 N -4.62 1.27 0.00 0.57 8.00 -1.26 -4.39 116.55 116.12 3gdj n ASP 21 Ca 0.12 -1.67 0.00 0.00 0.71 0.00 0.00 54.79 53.95 3gdj n ASP 21 Cb 0.16 -0.09 0.00 0.00 -0.02 0.00 0.00 41.12 41.17 3gdj n ASP 21 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 3gdj n GLU 22 N 0.07 0.00 -0.12 -1.24 2.13 -0.85 -4.72 120.64 115.91 3gdj n GLU 22 Ca 0.15 0.00 -0.11 0.00 0.66 0.00 0.00 57.16 57.86 3gdj n GLU 22 Cb 0.26 -0.52 0.01 0.00 0.27 0.00 0.00 31.44 31.46 3gdj n GLU 22 CO 0.00 0.00 0.00 0.28 -0.41 0.00 0.00 177.13 177.00 3gdj h VAL 23 N 0.00 1.27 -0.33 6.31 2.07 -1.60 -1.56 116.25 122.42 3gdj h VAL 23 Ca 0.00 -1.48 -0.02 0.00 0.82 0.00 0.00 66.70 66.02 3gdj h VAL 23 Cb 0.94 1.29 -0.01 0.00 -1.52 0.00 0.00 31.29 31.98 3gdj h VAL 23 CO 0.00 0.50 0.13 1.23 0.02 0.00 0.00 177.57 179.45 3gdj h GLY 24 N 0.87 0.52 1.82 2.17 0.00 -1.78 -1.26 103.07 105.41 3gdj h GLY 24 Ca 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 47.33 47.02 3gdj h GLY 24 CO 0.08 0.27 -0.44 -1.33 0.00 0.00 0.00 176.54 175.11 3gdj h GLY 25 N 0.38 0.21 1.10 4.60 0.00 -1.71 -0.89 103.07 106.77 3gdj h GLY 25 Ca 0.11 -0.21 -0.17 0.00 0.00 0.00 0.00 47.33 47.06 3gdj h GLY 25 CO -0.01 0.19 -0.48 -2.09 0.00 0.00 0.00 176.54 174.16 3gdj h GLU 26 N 0.16 0.85 -0.40 4.80 4.81 -1.21 -2.10 114.58 121.49 3gdj h GLU 26 Ca 0.01 -0.51 -0.13 0.00 -0.13 0.00 0.00 59.36 58.59 3gdj h GLU 26 Cb 0.85 0.05 -0.01 0.00 0.63 0.00 0.00 28.75 30.28 3gdj h GLU 26 CO 0.07 1.15 -0.28 0.00 -0.73 0.00 0.00 179.01 179.22 3gdj h ALA 27 N 0.69 0.57 -0.09 2.92 0.00 -0.99 0.11 119.26 122.46 3gdj h ALA 27 Ca 0.02 -0.41 -0.01 0.00 0.00 0.00 0.00 54.91 54.52 3gdj h ALA 27 Cb 1.08 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.74 3gdj h ALA 27 CO 0.11 0.59 0.02 1.25 0.00 0.00 0.00 179.25 181.22 3gdj h LEU 28 N 0.70 0.14 -0.33 0.00 5.85 -1.25 -1.70 115.31 118.71 3gdj h LEU 28 Ca 0.08 -0.24 0.06 0.00 0.84 0.00 0.00 57.88 58.61 3gdj h LEU 28 Cb 0.86 -0.04 -0.05 0.00 0.37 0.00 0.00 40.66 41.80 3gdj h LEU 28 CO 0.08 0.35 0.01 1.23 -0.34 0.00 0.00 178.44 179.76 3gdj h GLY 29 N -0.07 0.33 0.96 3.75 0.00 -1.33 -1.29 103.07 105.42 3gdj h GLY 29 Ca 0.03 0.03 0.02 0.00 0.00 0.00 0.00 47.33 47.40 3gdj h GLY 29 CO 0.00 -0.07 0.50 3.21 0.00 0.00 0.00 176.54 180.18 3gdj h ARG 30 N 0.11 0.97 -0.70 4.80 3.08 -0.77 -0.38 114.38 121.49 3gdj h ARG 30 Ca 0.16 -0.06 0.01 0.00 0.07 0.00 0.00 59.98 60.16 3gdj h ARG 30 Cb 0.21 -0.22 -0.04 0.00 0.08 0.00 0.00 29.97 30.01 3gdj h ARG 30 CO -0.26 0.64 0.46 1.25 -1.07 0.00 0.00 179.97 180.99 3gdj h LEU 31 N 1.00 0.80 -0.95 3.04 5.85 -0.82 0.25 115.31 124.48 3gdj h LEU 31 Ca 0.29 -0.02 -0.10 0.00 0.84 0.00 0.00 57.88 58.89 3gdj h LEU 31 Cb -0.07 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 40.75 3gdj h LEU 31 CO -0.08 0.57 -0.33 -0.07 -0.34 0.00 0.00 178.44 178.20 3gdj h LEU 32 N 0.94 0.38 0.04 2.25 3.38 -0.95 -1.39 115.31 119.96 3gdj h LEU 32 Ca 0.26 -0.14 -0.00 0.00 0.09 0.00 0.00 57.88 58.09 3gdj h LEU 32 Cb -0.10 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 40.55 3gdj h LEU 32 CO -0.06 0.69 -0.02 0.58 0.09 0.00 0.00 178.44 179.72 3gdj h VAL 33 N 0.32 1.33 0.02 1.22 2.07 -0.68 -3.36 116.25 117.17 3gdj h VAL 33 Ca 0.04 -1.36 -0.22 0.00 0.82 0.00 0.00 66.70 65.98 3gdj h VAL 33 Cb 0.73 2.21 -0.01 0.00 -1.52 0.00 0.00 31.29 32.70 3gdj h VAL 33 CO 0.06 0.34 -0.96 0.58 0.02 0.00 0.00 177.57 177.60 3gdj h VAL 34 N -0.68 1.49 -3.13 2.57 2.07 -0.96 -3.38 116.25 114.24 3gdj h VAL 34 Ca -0.01 -2.72 -0.62 0.00 0.82 0.00 0.00 66.70 64.17 3gdj h VAL 34 Cb 0.60 2.57 -0.42 0.00 -1.52 0.00 0.00 31.29 32.52 3gdj h VAL 34 CO 0.01 0.80 -0.60 -0.31 0.02 0.00 0.00 177.57 177.48 3gdj s TYR 35 N -3.09 3.35 0.66 1.57 2.02 -0.53 -4.99 117.35 116.34 3gdj s TYR 35 Ca -0.03 -3.24 0.35 0.00 -0.37 0.00 0.00 57.07 53.78 3gdj s TYR 35 Cb 0.09 -2.65 1.94 0.00 -0.40 0.00 0.00 41.96 40.95 3gdj s TYR 35 CO 0.84 -0.61 2.12 -1.35 -1.57 0.00 0.00 175.55 174.98 3gdj h PRO 36 N 5.71 0.00 0.00 -1.71 0.11 -1.75 -1.24 132.00 133.12 3gdj h PRO 36 Ca 0.09 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 66.17 3gdj h PRO 36 Cb 0.80 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.90 3gdj h PRO 36 CO 0.69 0.00 -0.14 0.11 -0.21 0.00 0.00 178.00 178.45 3gdj h TRP 37 N 0.00 0.00 0.00 0.65 0.09 -1.93 -2.94 115.95 111.82 3gdj h TRP 37 Ca 0.02 0.00 -0.01 0.00 0.09 0.00 0.00 58.89 58.99 3gdj h TRP 37 Cb 0.40 0.00 -0.00 0.00 0.08 0.00 0.00 29.16 29.64 3gdj h TRP 37 CO 0.00 0.14 -0.03 1.79 0.09 0.00 0.00 178.44 180.43 3gdj h THR 38 N 0.00 0.12 0.00 0.12 1.35 -1.55 -2.54 112.91 110.42 3gdj h THR 38 Ca -0.00 -0.41 0.00 0.00 -0.55 0.00 0.00 66.41 65.45 3gdj h THR 38 Cb 0.81 1.36 0.00 0.00 -1.73 0.00 0.00 68.15 68.58 3gdj h THR 38 CO 0.02 0.03 0.00 0.03 -0.25 0.00 0.00 175.52 175.35 3gdj h ARG 39 N 0.00 0.00 0.00 4.72 3.08 -1.71 -2.80 114.38 117.67 3gdj h ARG 39 Ca -0.00 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.03 3gdj h ARG 39 Cb 0.36 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.40 3gdj h ARG 39 CO 0.00 0.00 -0.08 0.07 -1.07 0.00 0.00 179.97 178.89 3gdj h ARG 40 N 0.00 0.00 -0.01 0.04 0.11 -1.68 -2.56 114.38 110.28 3gdj h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 3gdj h ARG 40 Cb 0.12 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.20 3gdj h ARG 40 CO 0.00 0.08 -0.10 1.19 0.10 0.00 0.00 179.97 181.25 3gdj n PHE 41 N -3.56 0.00 -2.53 4.08 3.72 -1.06 -4.17 117.46 113.95 3gdj n PHE 41 Ca -0.02 0.00 -0.16 0.00 -0.05 0.00 0.00 57.45 57.22 3gdj n PHE 41 Cb 0.21 -0.11 0.02 0.00 -0.94 0.00 0.00 39.48 38.66 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 -0.67 2.22 -0.34 1.38 3.72 -0.96 -4.88 117.46 117.93 3gdj n PHE 42 Ca 0.16 -2.74 0.02 0.00 -0.05 0.00 0.00 57.45 54.84 3gdj n PHE 42 Cb 0.28 -0.24 0.16 0.00 -0.94 0.00 0.00 39.48 38.74 3gdj n PHE 42 CO 0.00 0.00 0.00 1.49 -0.05 0.00 0.00 176.76 178.20 3gdj h GLU 43 N 2.68 1.03 0.00 -1.08 4.22 -1.73 -2.53 114.58 117.17 3gdj h GLU 43 Ca 0.11 -0.06 -0.01 0.00 0.08 0.00 0.00 59.36 59.47 3gdj h GLU 43 Cb 1.15 -0.23 -0.00 0.00 0.50 0.00 0.00 28.75 30.16 3gdj h GLU 43 CO 0.62 0.68 -0.06 0.66 -2.18 0.00 0.00 179.01 178.73 3gdj h SER 44 N 1.06 0.00 0.03 1.04 4.64 -1.94 -3.11 113.55 115.27 3gdj h SER 44 Ca 0.40 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.72 3gdj h SER 44 Cb 0.18 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.27 3gdj h SER 44 CO -0.18 0.06 0.00 0.49 -0.87 0.00 0.00 176.83 176.34 3gdj n PHE 45 N -3.36 0.00 -0.90 4.77 3.01 -0.95 -4.96 117.46 115.07 3gdj n PHE 45 Ca -0.01 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.45 3gdj n PHE 45 Cb 0.22 -0.03 0.00 0.00 -0.01 0.00 0.00 39.48 39.66 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 0.06 2.55 3.63 1.37 0.00 -1.18 -4.78 105.19 106.83 3gdj n GLY 46 Ca 0.12 -0.33 -0.43 0.00 0.00 0.00 0.00 46.02 45.39 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 6.49 -0.10 1.61 2.15 -1.26 -4.85 116.67 116.71 3gdj s ASP 47 Ca 0.00 1.36 0.16 0.00 0.43 0.00 0.00 52.55 54.50 3gdj s ASP 47 Cb 0.00 -2.54 0.37 0.00 -0.30 0.00 0.00 42.92 40.45 3gdj s ASP 47 CO 0.00 -1.21 1.17 0.18 -0.17 0.00 0.00 175.17 175.15 3gdj n LEU 48 N 8.17 1.76 0.13 -1.34 4.77 -1.26 -4.22 117.00 125.00 3gdj n LEU 48 Ca 0.17 -2.82 0.12 0.00 -0.03 0.00 0.00 56.01 53.45 3gdj n LEU 48 Cb 0.46 -0.27 0.05 0.00 -2.33 0.00 0.00 43.42 41.33 3gdj n LEU 48 CO 0.65 0.88 0.21 0.77 -1.33 0.00 0.00 177.39 178.57 3gdj h SER 49 N 0.80 0.00 -3.65 -1.43 4.64 -1.94 -3.45 113.55 108.52 3gdj h SER 49 Ca -0.09 -0.01 -0.40 0.00 -0.47 0.00 0.00 61.79 60.82 3gdj h SER 49 Cb 1.38 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.33 3gdj h SER 49 CO 0.04 0.00 -0.67 0.42 -0.87 0.00 0.00 176.83 175.75 3gdj s THR 50 N -3.32 1.20 0.18 2.95 -4.23 -1.26 -5.04 115.64 106.11 3gdj s THR 50 Ca 0.01 -2.06 -0.10 0.00 -1.18 0.00 0.00 61.69 58.36 3gdj s THR 50 Cb 0.09 -2.31 0.07 0.00 1.34 0.00 0.00 72.50 71.68 3gdj s THR 50 CO 0.76 -0.36 1.67 0.00 -0.54 0.00 0.00 174.62 176.14 3gdj h ALA 51 N 2.46 0.81 -0.82 3.99 0.00 -1.96 -1.44 119.26 122.28 3gdj h ALA 51 Ca -0.38 -0.26 -0.03 0.00 0.00 0.00 0.00 54.91 54.24 3gdj h ALA 51 Cb 1.22 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 18.74 3gdj h ALA 51 CO 0.65 0.56 0.39 0.22 0.00 0.00 0.00 179.25 181.07 3gdj h ASP 52 N 0.91 1.08 0.01 0.00 3.58 -1.97 0.18 116.42 120.20 3gdj h ASP 52 Ca 0.18 -0.13 -0.00 0.00 0.42 0.00 0.00 57.03 57.50 3gdj h ASP 52 Cb 0.42 -0.28 0.00 0.00 1.72 0.00 0.00 39.33 41.20 3gdj h ASP 52 CO 0.01 0.92 -0.00 0.00 -2.88 0.00 0.00 179.24 177.28 3gdj h ALA 53 N 1.25 -0.01 -0.36 -0.78 0.00 -1.85 -2.52 119.26 114.99 3gdj h ALA 53 Ca 0.28 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.10 3gdj h ALA 53 Cb 0.13 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 3gdj h ALA 53 CO -0.03 -0.41 0.22 0.28 0.00 0.00 0.00 179.25 179.30 3gdj h VAL 54 N -0.19 1.12 0.00 0.00 2.07 -1.06 -3.04 116.25 115.15 3gdj h VAL 54 Ca -0.00 -0.26 0.00 0.00 0.82 0.00 0.00 66.70 67.26 3gdj h VAL 54 Cb 0.19 0.64 0.00 0.00 -1.52 0.00 0.00 31.29 30.59 3gdj h VAL 54 CO 0.00 0.12 0.00 0.24 0.02 0.00 0.00 177.57 177.95 3gdj h MET 55 N 0.48 0.00 -0.40 1.57 2.86 -0.68 -3.00 114.93 115.76 3gdj h MET 55 Ca 0.13 0.00 -0.22 0.00 -2.06 0.00 0.00 59.70 57.55 3gdj h MET 55 Cb -0.01 0.00 -0.13 0.00 0.06 0.00 0.00 31.60 31.52 3gdj h MET 55 CO -0.03 0.00 -0.10 0.09 1.06 0.00 0.00 176.91 177.94 3gdj n ASN 56 N -2.54 2.73 -4.35 1.22 3.02 -0.95 -4.97 115.26 109.42 3gdj n ASN 56 Ca 0.04 -3.80 -0.40 0.00 -0.03 0.00 0.00 54.58 50.39 3gdj n ASN 56 Cb 0.38 -0.63 -0.12 0.00 -0.61 0.00 0.00 39.78 38.80 3gdj n ASN 56 CO 0.00 0.00 0.00 0.21 -2.62 0.00 0.00 177.26 174.85 3gdj s ASN 57 N -2.58 5.61 0.53 6.41 3.84 -1.13 -4.99 114.94 122.62 3gdj s ASN 57 Ca 0.46 -1.04 0.19 0.00 0.21 0.00 0.00 52.86 52.68 3gdj s ASN 57 Cb 0.41 -1.98 1.37 0.00 -0.55 0.00 0.00 41.25 40.50 3gdj s ASN 57 CO -0.00 -0.37 2.16 -0.65 -2.79 0.00 0.00 177.10 175.45 3gdj h PRO 58 N 8.37 0.00 -0.19 0.43 0.11 -1.92 -1.44 132.00 137.37 3gdj h PRO 58 Ca -0.25 0.00 -0.19 0.00 0.11 0.00 0.00 66.00 65.67 3gdj h PRO 58 Cb 1.10 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.21 3gdj h PRO 58 CO 0.65 0.01 -0.66 -0.22 -0.21 0.00 0.00 178.00 177.57 3gdj h LYS 59 N 0.00 0.70 -0.50 1.05 3.64 -1.94 -1.35 116.57 118.18 3gdj h LYS 59 Ca -0.00 -0.51 -0.01 0.00 -1.27 0.00 0.00 60.65 58.86 3gdj h LYS 59 Cb 0.02 0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 31.91 3gdj h LYS 59 CO 0.00 1.13 0.27 0.28 -2.27 0.00 0.00 179.45 178.86 3gdj h VAL 60 N 0.51 1.18 0.06 2.00 2.07 -1.75 -0.72 116.25 119.59 3gdj h VAL 60 Ca -0.02 -0.46 -0.00 0.00 0.82 0.00 0.00 66.70 67.04 3gdj h VAL 60 Cb 1.26 0.57 0.00 0.00 -1.52 0.00 0.00 31.29 31.60 3gdj h VAL 60 CO 0.13 0.19 -0.03 0.50 0.02 0.00 0.00 177.57 178.39 3gdj h LYS 61 N 0.66 -0.07 -0.47 1.57 3.64 -1.25 0.50 116.57 121.15 3gdj h LYS 61 Ca 0.17 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.54 3gdj h LYS 61 Cb 0.06 0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 31.88 3gdj h LYS 61 CO -0.03 0.02 0.22 0.00 -2.27 0.00 0.00 179.45 177.39 3gdj h ALA 62 N 0.80 0.61 -0.43 5.00 0.00 -1.18 -2.18 119.26 121.87 3gdj h ALA 62 Ca -0.01 -0.12 -0.12 0.00 0.00 0.00 0.00 54.91 54.66 3gdj h ALA 62 Cb 0.12 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 3gdj h ALA 62 CO 0.01 0.18 -0.20 1.25 0.00 0.00 0.00 179.25 180.49 3gdj h HIS 63 N 0.62 0.97 -0.40 0.00 -0.00 -1.10 -2.83 115.15 112.40 3gdj h HIS 63 Ca 0.16 -0.22 0.07 0.00 -0.00 0.00 0.00 60.37 60.38 3gdj h HIS 63 Cb 0.13 -0.23 -0.06 0.00 -0.00 0.00 0.00 27.41 27.25 3gdj h HIS 63 CO -0.01 0.98 0.03 0.78 -0.00 0.00 0.00 177.93 179.71 3gdj h GLY 64 N 0.94 0.43 0.38 5.26 0.00 -0.73 -1.84 103.07 107.50 3gdj h GLY 64 Ca 0.10 0.02 0.08 0.00 0.00 0.00 0.00 47.33 47.54 3gdj h GLY 64 CO 0.06 -0.08 0.12 0.23 0.00 0.00 0.00 176.54 176.87 3gdj h SER 65 N 0.14 0.04 -0.23 0.19 0.87 -1.25 -0.03 113.55 113.29 3gdj h SER 65 Ca 0.20 0.08 -0.03 0.00 -1.23 0.00 0.00 61.79 60.81 3gdj h SER 65 Cb 0.26 0.11 -0.02 0.00 -0.44 0.00 0.00 62.40 62.32 3gdj h SER 65 CO -0.30 0.05 0.07 0.11 -0.53 0.00 0.00 176.83 176.22 3gdj h LYS 66 N 0.26 0.44 -0.21 2.24 1.57 -1.25 -1.52 116.57 118.11 3gdj h LYS 66 Ca 0.25 -0.07 -0.17 0.00 -1.87 0.00 0.00 60.65 58.80 3gdj h LYS 66 Cb 0.33 -0.08 -0.00 0.00 0.08 0.00 0.00 32.23 32.56 3gdj h LYS 66 CO -0.32 0.42 -0.56 0.28 -0.57 0.00 0.00 179.45 178.70 3gdj h VAL 67 N 0.43 1.31 -0.32 0.50 2.07 -0.44 -2.10 116.25 117.70 3gdj h VAL 67 Ca 0.10 -1.80 -0.13 0.00 0.82 0.00 0.00 66.70 65.69 3gdj h VAL 67 Cb 0.18 1.76 -0.01 0.00 -1.52 0.00 0.00 31.29 31.70 3gdj h VAL 67 CO -0.00 0.57 -0.34 0.25 0.02 0.00 0.00 177.57 178.06 3gdj h LEU 68 N 0.49 0.76 -1.30 2.57 5.85 -0.75 -2.06 115.31 120.86 3gdj h LEU 68 Ca 0.01 -0.32 -0.06 0.00 0.84 0.00 0.00 57.88 58.35 3gdj h LEU 68 Cb 1.13 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 41.94 3gdj h LEU 68 CO 0.11 1.03 -0.20 0.78 -0.34 0.00 0.00 178.44 179.82 3gdj h ASN 69 N 0.60 0.21 -0.06 1.25 2.35 -1.22 -1.78 115.58 116.94 3gdj h ASN 69 Ca 0.06 -0.05 -0.15 0.00 -0.55 0.00 0.00 56.30 55.61 3gdj h ASN 69 Cb 0.87 -0.06 -0.01 0.00 0.05 0.00 0.00 38.32 39.17 3gdj h ASN 69 CO 0.08 0.43 -0.47 -1.28 -1.65 0.00 0.00 177.43 174.54 3gdj h SER 70 N 0.20 0.67 -0.46 5.81 0.87 -1.14 -1.46 113.55 118.03 3gdj h SER 70 Ca 0.04 -0.32 -0.01 0.00 -1.23 0.00 0.00 61.79 60.27 3gdj h SER 70 Cb 0.48 -0.19 -0.02 0.00 -0.44 0.00 0.00 62.40 62.23 3gdj h SER 70 CO 0.03 1.03 0.26 -0.26 -0.53 0.00 0.00 176.83 177.36 3gdj h PHE 71 N 0.49 0.62 -0.98 2.24 0.04 -1.14 -2.81 116.94 115.40 3gdj h PHE 71 Ca 0.03 -0.01 0.05 0.00 2.80 0.00 0.00 57.97 60.83 3gdj h PHE 71 Cb 1.00 -0.20 -0.06 0.00 2.20 0.00 0.00 35.95 38.89 3gdj h PHE 71 CO 0.04 0.46 0.64 0.78 -0.60 0.00 0.00 178.31 179.63 3gdj h GLY 72 N 0.61 1.45 0.61 -1.45 0.00 -1.15 -1.28 103.07 101.84 3gdj h GLY 72 Ca 0.16 -0.48 0.08 0.00 0.00 0.00 0.00 47.33 47.09 3gdj h GLY 72 CO -0.03 0.39 0.45 -0.55 0.00 0.00 0.00 176.54 176.80 3gdj h ASP 73 N 1.21 0.67 -0.39 0.19 3.32 -1.14 -1.68 116.42 118.59 3gdj h ASP 73 Ca 0.40 0.04 -0.08 0.00 0.02 0.00 0.00 57.03 57.40 3gdj h ASP 73 Cb 0.05 -0.10 -0.02 0.00 0.22 0.00 0.00 39.33 39.49 3gdj h ASP 73 CO -0.14 0.41 -0.05 1.23 -1.72 0.00 0.00 179.24 178.97 3gdj h GLY 74 N 0.79 0.88 1.84 2.75 0.00 -1.01 -2.58 103.07 105.74 3gdj h GLY 74 Ca 0.36 -0.63 -0.04 0.00 0.00 0.00 0.00 47.33 47.03 3gdj h GLY 74 CO -0.21 0.58 -0.09 1.41 0.00 0.00 0.00 176.54 178.22 3gdj h LEU 75 N 0.75 0.19 -0.04 3.11 4.07 -0.72 -1.43 115.31 121.25 3gdj h LEU 75 Ca 0.14 -0.03 0.00 0.00 0.08 0.00 0.00 57.88 58.06 3gdj h LEU 75 Cb 0.53 -0.05 0.00 0.00 1.08 0.00 0.00 40.66 42.22 3gdj h LEU 75 CO 0.03 0.31 0.00 0.59 -1.08 0.00 0.00 178.44 178.29 3gdj n ASN 76 N -4.33 0.14 -2.74 -0.43 3.02 -0.69 -4.13 115.26 106.11 3gdj n ASN 76 Ca -0.01 0.52 -0.05 0.00 -0.03 0.00 0.00 54.58 55.01 3gdj n ASN 76 Cb 0.23 -0.56 0.04 0.00 -0.61 0.00 0.00 39.78 38.88 3gdj n ASN 76 CO 0.00 0.00 0.00 1.41 -2.62 0.00 0.00 177.26 176.05 3gdj n HIS 77 N -1.64 1.03 0.31 3.10 8.25 -0.60 -4.94 115.22 120.72 3gdj n HIS 77 Ca 0.06 -2.48 0.19 0.00 -0.26 0.00 0.00 57.72 55.23 3gdj n HIS 77 Cb 0.31 -0.22 1.03 0.00 1.12 0.00 0.00 29.99 32.23 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 2.77 0.00 0.00 2.41 3.38 -1.54 0.15 115.31 122.49 3gdj h LEU 78 Ca -0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.84 3gdj h LEU 78 Cb 1.22 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.97 3gdj h LEU 78 CO 0.34 0.00 -0.12 -2.24 0.09 0.00 0.00 178.44 176.51 3gdj h ASP 79 N 0.00 0.00 -1.88 -0.43 3.04 -1.89 -3.31 116.42 111.95 3gdj h ASP 79 Ca 0.01 -0.02 -0.47 0.00 -3.24 0.00 0.00 57.03 53.31 3gdj h ASP 79 Cb 0.14 0.00 -0.40 0.00 -1.04 0.00 0.00 39.33 38.03 3gdj h ASP 79 CO -0.00 0.01 -1.19 -3.20 -2.04 0.00 0.00 179.24 172.82 3gdj n ASN 80 N -2.51 0.85 -0.21 4.15 5.15 0.52 -4.91 115.26 118.30 3gdj n ASN 80 Ca 0.05 -2.99 -0.08 0.00 -0.60 0.00 0.00 54.58 50.96 3gdj n ASN 80 Cb 0.47 -0.58 0.02 0.00 -0.53 0.00 0.00 39.78 39.16 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 3.00 0.86 -0.39 1.20 3.38 -1.73 -2.46 115.31 119.17 3gdj h LEU 81 Ca 0.08 -0.22 0.08 0.00 0.09 0.00 0.00 57.88 57.91 3gdj h LEU 81 Cb 0.99 -0.23 -0.09 0.00 0.09 0.00 0.00 40.66 41.43 3gdj h LEU 81 CO 0.50 0.85 -0.24 0.11 0.09 0.00 0.00 178.44 179.75 3gdj h LYS 82 N 0.82 -0.17 -0.21 1.13 1.57 -1.91 -0.40 116.57 117.41 3gdj h LYS 82 Ca 0.19 0.01 -0.12 0.00 -1.87 0.00 0.00 60.65 58.86 3gdj h LYS 82 Cb 0.31 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.64 3gdj h LYS 82 CO -0.00 -0.11 -0.36 0.78 -0.57 0.00 0.00 179.45 179.19 3gdj h GLY 83 N -0.17 0.50 0.95 3.86 0.00 -1.95 -2.03 103.07 104.22 3gdj h GLY 83 Ca 0.19 -0.46 -0.04 0.00 0.00 0.00 0.00 47.33 47.02 3gdj h GLY 83 CO -0.49 0.42 0.11 -0.84 0.00 0.00 0.00 176.54 175.74 3gdj h THR 84 N 0.39 1.23 -0.54 4.70 2.02 -0.81 -3.27 112.91 116.63 3gdj h THR 84 Ca 0.04 -0.79 0.00 0.00 0.77 0.00 0.00 66.41 66.43 3gdj h THR 84 Cb 0.81 0.91 0.00 0.00 -1.74 0.00 0.00 68.15 68.13 3gdj h THR 84 CO 0.07 0.28 0.00 -1.22 0.37 0.00 0.00 175.52 175.02 3gdj n TYR 85 N -4.53 0.71 -0.11 3.16 4.02 -0.25 -4.66 117.16 115.50 3gdj n TYR 85 Ca 0.00 -0.39 -0.05 0.00 -0.01 0.00 0.00 57.90 57.45 3gdj n TYR 85 Cb 0.20 -0.00 0.01 0.00 -0.02 0.00 0.00 39.34 39.53 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 4.09 0.21 -0.50 -0.72 0.00 -1.41 0.46 119.26 121.38 3gdj h ALA 86 Ca 0.00 0.15 -0.07 0.00 0.00 0.00 0.00 54.91 54.98 3gdj h ALA 86 Cb 0.95 0.34 -0.02 0.00 0.00 0.00 0.00 17.79 19.06 3gdj h ALA 86 CO 0.00 -0.48 0.03 -0.22 0.00 0.00 0.00 179.25 178.57 3gdj h LYS 87 N -0.04 0.87 0.00 0.00 1.63 -1.84 -2.71 116.57 114.48 3gdj h LYS 87 Ca 0.19 -0.26 -0.10 0.00 -0.85 0.00 0.00 60.65 59.63 3gdj h LYS 87 Cb 0.33 -0.09 -0.01 0.00 -0.60 0.00 0.00 32.23 31.85 3gdj h LYS 87 CO -0.42 0.89 -0.47 -0.07 -3.45 0.00 0.00 179.45 175.93 3gdj h LEU 88 N 0.74 0.00 -0.18 5.20 3.38 -1.70 -1.97 115.31 120.78 3gdj h LEU 88 Ca 0.15 0.00 0.02 0.00 0.09 0.00 0.00 57.88 58.13 3gdj h LEU 88 Cb 0.48 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.21 3gdj h LEU 88 CO 0.02 0.47 0.06 -1.28 0.09 0.00 0.00 178.44 177.81 3gdj h SER 89 N 0.00 0.07 -0.20 -0.43 0.87 0.04 0.12 113.55 114.02 3gdj h SER 89 Ca -0.00 0.02 -0.09 0.00 -1.23 0.00 0.00 61.79 60.49 3gdj h SER 89 Cb 0.84 0.01 -0.02 0.00 -0.44 0.00 0.00 62.40 62.79 3gdj h SER 89 CO 0.06 0.07 -0.15 1.05 -0.53 0.00 0.00 176.83 177.33 3gdj h GLU 90 N 0.15 0.61 0.21 2.24 4.11 -1.13 0.05 114.58 120.83 3gdj h GLU 90 Ca 0.08 -0.20 -0.01 0.00 0.07 0.00 0.00 59.36 59.30 3gdj h GLU 90 Cb 0.05 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.24 3gdj h GLU 90 CO -0.08 0.74 -0.10 1.25 0.07 0.00 0.00 179.01 180.89 3gdj h LEU 91 N 0.55 -0.24 -0.65 3.06 5.85 -1.06 0.20 115.31 123.02 3gdj h LEU 91 Ca 0.09 -0.05 -0.15 0.00 0.84 0.00 0.00 57.88 58.62 3gdj h LEU 91 Cb 0.57 0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.65 3gdj h LEU 91 CO 0.04 -0.10 -0.64 0.45 -0.34 0.00 0.00 178.44 177.84 3gdj h HIS 92 N -0.37 0.18 0.00 1.25 3.86 -0.86 -1.42 115.15 117.78 3gdj h HIS 92 Ca -0.03 -0.07 -0.12 0.00 -1.16 0.00 0.00 60.37 58.99 3gdj h HIS 92 Cb 0.28 -0.03 -0.02 0.00 1.06 0.00 0.00 27.41 28.70 3gdj h HIS 92 CO -0.04 0.74 -1.05 0.00 0.86 0.00 0.00 177.93 178.44 3gdj h ASP 94 N -1.00 0.26 0.00 0.00 3.32 -0.77 -2.93 116.42 115.31 3gdj h ASP 94 Ca -0.18 -0.28 -0.24 0.00 0.02 0.00 0.00 57.03 56.35 3gdj h ASP 94 Cb 0.94 -0.09 -0.04 0.00 0.22 0.00 0.00 39.33 40.37 3gdj h ASP 94 CO -0.11 1.22 -1.50 1.17 -1.72 0.00 0.00 179.24 178.31 3gdj n LYS 95 N -3.46 0.55 -0.01 3.56 4.81 -1.05 -4.67 118.16 117.89 3gdj n LYS 95 Ca -0.05 0.45 -0.06 0.00 -0.87 0.00 0.00 58.31 57.77 3gdj n LYS 95 Cb 0.99 -1.64 -0.12 0.00 0.02 0.00 0.00 35.03 34.28 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 -4.41 0.86 -3.45 3.14 4.77 -0.56 -5.00 117.00 112.36 3gdj n LEU 96 Ca -0.33 0.40 -0.17 0.00 -0.03 0.00 0.00 56.01 55.88 3gdj n LEU 96 Cb 0.66 0.15 0.09 0.00 -2.33 0.00 0.00 43.42 41.99 3gdj n LEU 96 CO 0.13 0.32 0.10 1.41 -1.33 0.00 0.00 177.39 178.02 3gdj n HIS 97 N -3.00 -2.17 -2.65 -1.77 8.25 -0.75 -4.97 115.22 108.16 3gdj n HIS 97 Ca -0.15 0.93 -0.42 0.00 -0.26 0.00 0.00 57.72 57.82 3gdj n HIS 97 Cb 0.99 -5.02 -0.03 0.00 1.12 0.00 0.00 29.99 27.06 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 -3.38 4.69 0.11 1.59 1.01 -0.22 -5.00 120.40 119.20 3gdj s VAL 98 Ca 0.01 1.96 -0.31 0.00 0.00 0.00 0.00 61.98 63.64 3gdj s VAL 98 Cb -0.00 -4.26 -0.09 0.00 0.00 0.00 0.00 36.38 32.03 3gdj s VAL 98 CO 0.74 0.01 1.61 -0.62 0.00 0.00 0.00 175.10 176.84 3gdj s ASP 99 N 1.15 6.61 0.59 3.32 -1.08 -1.26 -4.76 116.67 121.24 3gdj s ASP 99 Ca 0.50 2.53 0.29 0.00 -0.52 0.00 0.00 52.55 55.35 3gdj s ASP 99 Cb -0.20 -2.58 1.44 0.00 -1.46 0.00 0.00 42.92 40.12 3gdj s ASP 99 CO 0.19 -0.85 1.84 1.55 0.52 0.00 0.00 175.17 178.42 3gdj h PRO 100 N 7.67 0.00 -0.53 4.34 0.13 -1.96 -0.97 132.00 140.68 3gdj h PRO 100 Ca -0.43 0.00 0.05 0.00 -0.87 0.00 0.00 66.00 64.76 3gdj h PRO 100 Cb 1.20 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.30 3gdj h PRO 100 CO 0.92 0.00 0.35 1.49 -0.23 0.00 0.00 178.00 180.53 3gdj h GLU 101 N 0.00 0.50 0.00 0.86 4.57 -1.98 -1.91 114.58 116.61 3gdj h GLU 101 Ca 0.26 -0.03 -0.03 0.00 -1.18 0.00 0.00 59.36 58.38 3gdj h GLU 101 Cb 1.38 -0.11 -0.00 0.00 -0.16 0.00 0.00 28.75 29.85 3gdj h GLU 101 CO -0.00 0.33 -0.13 -0.91 -1.18 0.00 0.00 179.01 177.12 3gdj h ASN 102 N 0.51 0.00 -0.36 1.04 2.35 -1.54 -1.65 115.58 115.92 3gdj h ASN 102 Ca 0.22 0.00 -0.14 0.00 -0.55 0.00 0.00 56.30 55.83 3gdj h ASN 102 Cb 0.24 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.61 3gdj h ASN 102 CO -0.06 0.13 -0.33 -0.26 -1.65 0.00 0.00 177.43 175.26 3gdj h PHE 103 N 0.00 1.02 -0.52 1.19 0.04 -1.50 -1.84 116.94 115.33 3gdj h PHE 103 Ca -0.00 -0.30 -0.06 0.00 2.80 0.00 0.00 57.97 60.41 3gdj h PHE 103 Cb 0.41 -0.22 -0.02 0.00 2.20 0.00 0.00 35.95 38.32 3gdj h PHE 103 CO 0.00 1.10 0.09 0.00 -0.60 0.00 0.00 178.31 178.89 3gdj h ARG 104 N 0.65 0.87 -0.54 1.51 3.08 -1.45 -2.00 114.38 116.51 3gdj h ARG 104 Ca 0.06 -0.23 -0.03 0.00 0.07 0.00 0.00 59.98 59.85 3gdj h ARG 104 Cb 0.91 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.84 3gdj h ARG 104 CO 0.08 0.85 0.22 -0.07 -1.07 0.00 0.00 179.97 179.98 3gdj h LEU 105 N 0.75 0.74 -0.69 3.04 3.38 -1.24 -0.88 115.31 120.40 3gdj h LEU 105 Ca 0.16 -0.16 -0.11 0.00 0.09 0.00 0.00 57.88 57.86 3gdj h LEU 105 Cb 0.40 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 3gdj h LEU 105 CO 0.01 0.70 -0.17 0.25 0.09 0.00 0.00 178.44 179.32 3gdj h LEU 106 N 0.73 0.83 -0.90 1.67 5.85 -1.35 -0.88 115.31 121.26 3gdj h LEU 106 Ca 0.18 -0.28 0.01 0.00 0.84 0.00 0.00 57.88 58.62 3gdj h LEU 106 Cb 0.19 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 40.95 3gdj h LEU 106 CO -0.02 1.00 0.59 1.23 -0.34 0.00 0.00 178.44 180.91 3gdj h GLY 107 N 0.96 1.27 2.00 3.75 0.00 -1.11 -1.42 103.07 108.51 3gdj h GLY 107 Ca 0.11 -0.48 -0.10 0.00 0.00 0.00 0.00 47.33 46.86 3gdj h GLY 107 CO 0.05 0.47 -0.50 3.43 0.00 0.00 0.00 176.54 179.99 3gdj h ASN 108 N 1.22 0.00 -0.48 0.19 -0.26 -0.90 -2.45 115.58 112.90 3gdj h ASN 108 Ca 0.33 0.00 -0.11 0.00 -0.56 0.00 0.00 56.30 55.96 3gdj h ASN 108 Cb -0.14 0.00 -0.01 0.00 -1.06 0.00 0.00 38.32 37.11 3gdj h ASN 108 CO -0.07 0.50 -0.14 0.58 -1.06 0.00 0.00 177.43 177.23 3gdj h VAL 109 N 0.00 1.27 -0.43 2.81 2.07 -0.80 -1.78 116.25 119.39 3gdj h VAL 109 Ca -0.00 -1.29 0.02 0.00 0.82 0.00 0.00 66.70 66.24 3gdj h VAL 109 Cb 1.01 1.10 -0.03 0.00 -1.52 0.00 0.00 31.29 31.85 3gdj h VAL 109 CO 0.06 0.45 0.25 0.25 0.02 0.00 0.00 177.57 178.60 3gdj h LEU 110 N 0.80 0.41 -0.90 2.57 5.85 -1.20 0.05 115.31 122.90 3gdj h LEU 110 Ca 0.12 0.00 0.09 0.00 0.84 0.00 0.00 57.88 58.93 3gdj h LEU 110 Cb 0.71 -0.08 -0.07 0.00 0.37 0.00 0.00 40.66 41.58 3gdj h LEU 110 CO 0.05 0.29 0.55 0.58 -0.34 0.00 0.00 178.44 179.58 3gdj h VAL 111 N 0.51 0.97 -0.36 1.05 2.07 -1.32 -0.69 116.25 118.48 3gdj h VAL 111 Ca 0.17 -0.32 -0.04 0.00 0.82 0.00 0.00 66.70 67.32 3gdj h VAL 111 Cb 0.01 -0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 29.71 3gdj h VAL 111 CO -0.08 0.17 0.06 0.58 0.02 0.00 0.00 177.57 178.32 3gdj h VAL 112 N 0.94 1.24 -0.80 2.57 2.07 -0.78 -2.06 116.25 119.42 3gdj h VAL 112 Ca 0.42 -0.85 -0.04 0.00 0.82 0.00 0.00 66.70 67.05 3gdj h VAL 112 Cb 0.32 1.09 -0.04 0.00 -1.52 0.00 0.00 31.29 31.14 3gdj h VAL 112 CO -0.22 0.29 0.34 0.58 0.02 0.00 0.00 177.57 178.58 3gdj h VAL 113 N 0.44 1.26 -0.43 2.57 2.07 -0.60 -1.39 116.25 120.17 3gdj h VAL 113 Ca 0.11 -0.78 -0.03 0.00 0.82 0.00 0.00 66.70 66.82 3gdj h VAL 113 Cb 0.36 0.28 -0.02 0.00 -1.52 0.00 0.00 31.29 30.39 3gdj h VAL 113 CO 0.01 0.32 0.17 -0.07 0.02 0.00 0.00 177.57 178.02 3gdj h LEU 114 N 1.15 0.60 -0.42 2.57 3.38 -1.05 -1.03 115.31 120.51 3gdj h LEU 114 Ca 0.27 -0.17 0.08 0.00 0.09 0.00 0.00 57.88 58.15 3gdj h LEU 114 Cb 0.18 -0.16 -0.07 0.00 0.09 0.00 0.00 40.66 40.71 3gdj h LEU 114 CO -0.03 0.60 0.00 0.00 0.09 0.00 0.00 178.44 179.11 3gdj h ALA 115 N 1.02 0.39 -0.95 1.53 0.00 -1.15 -0.06 119.26 120.04 3gdj h ALA 115 Ca 0.14 0.12 0.01 0.00 0.00 0.00 0.00 54.91 55.19 3gdj h ALA 115 Cb 0.19 0.21 -0.05 0.00 0.00 0.00 0.00 17.79 18.14 3gdj h ALA 115 CO -0.01 -0.39 0.63 -0.09 0.00 0.00 0.00 179.25 179.39 3gdj h ARG 116 N 0.11 1.24 0.01 0.00 2.43 -0.90 -0.27 114.38 116.99 3gdj h ARG 116 Ca 0.21 -0.07 -0.21 0.00 -0.81 0.00 0.00 59.98 59.10 3gdj h ARG 116 Cb 0.30 -0.28 -0.03 0.00 -0.42 0.00 0.00 29.97 29.54 3gdj h ARG 116 CO -0.35 0.82 -0.99 0.45 -1.51 0.00 0.00 179.97 178.39 3gdj h HIS 117 N 1.27 0.03 -0.00 2.20 3.86 -0.78 -3.38 115.15 118.36 3gdj h HIS 117 Ca 0.35 -0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.54 3gdj h HIS 117 Cb -0.12 -0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.35 3gdj h HIS 117 CO -0.00 1.00 -0.40 1.19 0.86 0.00 0.00 177.93 180.58 3gdj n PHE 118 N -3.39 0.00 0.00 2.45 3.01 -0.07 -5.07 117.46 114.38 3gdj n PHE 118 Ca -0.01 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.45 3gdj n PHE 118 Cb 0.92 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.39 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 1.15 2.88 0.02 1.37 0.00 -0.13 -1.84 105.19 108.64 3gdj n GLY 119 Ca 0.02 -0.22 0.13 0.00 0.00 0.00 0.00 46.02 45.95 3gdj n GLY 119 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3gdj n LYS 120 N 13.44 0.05 0.22 1.61 2.85 -1.26 -2.62 118.16 132.46 3gdj n LYS 120 Ca 0.00 0.08 0.06 0.00 -1.05 0.00 0.00 58.31 57.40 3gdj n LYS 120 Cb 0.00 -1.56 0.52 0.00 -0.65 0.00 0.00 35.03 33.34 3gdj n LYS 120 CO 0.00 0.00 0.00 1.49 -0.05 0.00 0.00 177.40 178.84 3gdj h GLU 121 N 0.00 0.00 -3.61 -1.58 4.81 -1.76 -3.27 114.58 109.17 3gdj h GLU 121 Ca 0.00 0.00 -0.74 0.00 -0.13 0.00 0.00 59.36 58.49 3gdj h GLU 121 Cb 0.51 0.00 -0.11 0.00 0.63 0.00 0.00 28.75 29.78 3gdj h GLU 121 CO 0.00 0.22 2.49 0.34 -0.73 0.00 0.00 179.01 181.33 3gdj n PHE 122 N -4.09 3.10 -0.93 0.92 7.35 -1.08 -4.93 117.46 117.81 3gdj n PHE 122 Ca -0.02 -2.86 -0.30 0.00 -0.76 0.00 0.00 57.45 53.50 3gdj n PHE 122 Cb 0.29 -2.17 0.16 0.00 0.35 0.00 0.00 39.48 38.10 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 1.34 2.47 0.29 -2.13 -4.23 -1.24 -4.72 115.64 107.44 3gdj s THR 123 Ca 0.44 0.15 0.04 0.00 -1.18 0.00 0.00 61.69 61.15 3gdj s THR 123 Cb 0.12 -2.41 0.28 0.00 1.34 0.00 0.00 72.50 71.83 3gdj s THR 123 CO -0.04 -0.20 1.74 -0.65 -0.54 0.00 0.00 174.62 174.94 3gdj h PRO 124 N -1.77 0.59 -0.51 3.99 0.11 -1.94 -0.80 132.00 131.67 3gdj h PRO 124 Ca -0.48 -0.04 -0.04 0.00 0.11 0.00 0.00 66.00 65.55 3gdj h PRO 124 Cb 1.28 -0.13 -0.02 0.00 0.11 0.00 0.00 31.00 32.23 3gdj h PRO 124 CO 0.49 0.39 0.17 -0.44 -0.21 0.00 0.00 178.00 178.40 3gdj h ASP 125 N 0.61 0.73 -0.18 -2.05 5.19 -1.99 -2.52 116.42 116.21 3gdj h ASP 125 Ca 0.56 -0.20 -0.16 0.00 -0.62 0.00 0.00 57.03 56.61 3gdj h ASP 125 Cb 0.94 -0.19 0.00 0.00 0.18 0.00 0.00 39.33 40.26 3gdj h ASP 125 CO -0.43 0.73 -0.52 0.25 -3.12 0.00 0.00 179.24 176.15 3gdj h LEU 126 N 0.69 0.77 -0.91 1.55 5.85 -1.82 -2.86 115.31 118.58 3gdj h LEU 126 Ca 0.17 -0.59 0.09 0.00 0.84 0.00 0.00 57.88 58.38 3gdj h LEU 126 Cb 0.26 -0.22 -0.07 0.00 0.37 0.00 0.00 40.66 40.99 3gdj h LEU 126 CO -0.01 1.22 0.56 -0.61 -0.34 0.00 0.00 178.44 179.26 3gdj h GLN 127 N 0.36 0.93 -0.22 1.25 4.15 -1.18 -1.87 115.11 118.52 3gdj h GLN 127 Ca -0.02 -0.06 -0.03 0.00 0.77 0.00 0.00 58.65 59.32 3gdj h GLN 127 Cb 1.14 -0.21 -0.01 0.00 0.21 0.00 0.00 27.48 28.61 3gdj h GLN 127 CO 0.11 0.61 -0.02 0.00 -1.93 0.00 0.00 178.83 177.61 3gdj h ALA 128 N 1.46 1.57 -0.16 3.38 0.00 -1.34 0.27 119.26 124.43 3gdj h ALA 128 Ca 0.42 -0.15 -0.15 0.00 0.00 0.00 0.00 54.91 55.03 3gdj h ALA 128 Cb 0.31 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.00 3gdj h ALA 128 CO -0.22 0.31 -0.49 0.00 0.00 0.00 0.00 179.25 178.85 3gdj h ALA 129 N 1.68 0.28 0.00 0.00 0.00 -1.22 -3.07 119.26 116.93 3gdj h ALA 129 Ca 0.07 -0.49 -0.05 0.00 0.00 0.00 0.00 54.91 54.44 3gdj h ALA 129 Cb 0.24 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 3gdj h ALA 129 CO 0.01 0.45 -0.23 1.88 0.00 0.00 0.00 179.25 181.36 3gdj h TYR 130 N 0.29 0.00 -0.37 0.00 -1.99 -0.67 -1.80 116.97 112.43 3gdj h TYR 130 Ca -0.01 0.00 -0.04 0.00 2.00 0.00 0.00 58.73 60.68 3gdj h TYR 130 Cb 1.11 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.82 3gdj h TYR 130 CO 0.10 0.23 0.07 1.96 -0.00 0.00 0.00 178.16 180.52 3gdj h GLN 131 N 0.00 0.54 -0.20 4.88 1.08 -0.52 0.24 115.11 121.13 3gdj h GLN 131 Ca -0.00 -0.09 -0.10 0.00 -1.45 0.00 0.00 58.65 57.00 3gdj h GLN 131 Cb 0.42 -0.09 -0.00 0.00 -0.05 0.00 0.00 27.48 27.76 3gdj h GLN 131 CO 0.03 0.51 -0.28 0.87 -0.95 0.00 0.00 178.83 179.01 3gdj h LYS 132 N 0.53 0.54 0.20 1.46 1.57 -1.31 -1.84 116.57 117.73 3gdj h LYS 132 Ca 0.12 -0.32 -0.01 0.00 -1.87 0.00 0.00 60.65 58.58 3gdj h LYS 132 Cb 0.23 0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.56 3gdj h LYS 132 CO -0.00 0.91 -0.10 0.28 -0.57 0.00 0.00 179.45 179.98 3gdj h VAL 133 N 0.22 0.84 -0.79 0.50 2.07 -1.08 -2.29 116.25 115.71 3gdj h VAL 133 Ca 0.02 -0.15 -0.01 0.00 0.82 0.00 0.00 66.70 67.38 3gdj h VAL 133 Cb 0.85 0.93 -0.04 0.00 -1.52 0.00 0.00 31.29 31.51 3gdj h VAL 133 CO 0.07 0.03 0.45 0.58 0.02 0.00 0.00 177.57 178.72 3gdj h VAL 134 N -0.34 1.23 -0.69 2.57 2.07 -0.59 -0.66 116.25 119.85 3gdj h VAL 134 Ca -0.03 -0.55 -0.05 0.00 0.82 0.00 0.00 66.70 66.89 3gdj h VAL 134 Cb 0.26 0.14 -0.03 0.00 -1.52 0.00 0.00 31.29 30.14 3gdj h VAL 134 CO 0.04 0.25 0.24 0.00 0.02 0.00 0.00 177.57 178.13 3gdj h ALA 135 N 1.39 1.12 -0.27 1.67 0.00 -1.29 -2.35 119.26 119.52 3gdj h ALA 135 Ca 0.28 -0.20 -0.18 0.00 0.00 0.00 0.00 54.91 54.82 3gdj h ALA 135 Cb 0.01 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.52 3gdj h ALA 135 CO -0.05 0.61 -0.54 0.78 0.00 0.00 0.00 179.25 180.06 3gdj h GLY 136 N 1.07 0.88 0.92 0.00 0.00 -0.67 -1.25 103.07 104.02 3gdj h GLY 136 Ca 0.23 -1.02 -0.01 0.00 0.00 0.00 0.00 47.33 46.53 3gdj h GLY 136 CO -0.01 0.92 0.10 -2.08 0.00 0.00 0.00 176.54 175.46 3gdj h VAL 137 N 0.62 1.14 -0.02 4.60 2.07 -1.12 -1.11 116.25 122.43 3gdj h VAL 137 Ca 0.02 -0.41 0.02 0.00 0.82 0.00 0.00 66.70 67.14 3gdj h VAL 137 Cb 1.13 1.02 -0.02 0.00 -1.52 0.00 0.00 31.29 31.90 3gdj h VAL 137 CO 0.12 0.14 -0.07 0.00 0.02 0.00 0.00 177.57 177.78 3gdj h ALA 138 N 0.96 -0.05 -0.34 1.67 0.00 -1.34 -1.36 119.26 118.79 3gdj h ALA 138 Ca 0.07 0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.94 3gdj h ALA 138 Cb 0.13 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 3gdj h ALA 138 CO -0.01 -0.55 -0.04 -0.97 0.00 0.00 0.00 179.25 177.68 3gdj h ASN 139 N -0.11 0.51 0.10 0.00 -0.73 -1.20 -1.89 115.58 112.26 3gdj h ASN 139 Ca 0.04 -0.11 -0.15 0.00 1.87 0.00 0.00 56.30 57.95 3gdj h ASN 139 Cb 0.16 -0.13 -0.01 0.00 0.27 0.00 0.00 38.32 38.61 3gdj h ASN 139 CO -0.09 0.61 -0.53 0.00 -0.37 0.00 0.00 177.43 177.05 3gdj h ALA 140 N 1.45 0.78 0.00 1.57 0.00 -1.00 -2.82 119.26 119.24 3gdj h ALA 140 Ca 0.11 -0.50 -0.01 0.00 0.00 0.00 0.00 54.91 54.50 3gdj h ALA 140 Cb 0.39 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 3gdj h ALA 140 CO 0.02 0.68 -0.05 -0.07 0.00 0.00 0.00 179.25 179.83 3gdj h LEU 141 N 0.36 0.00 -1.05 0.00 3.38 -1.02 -3.03 115.31 113.95 3gdj h LEU 141 Ca 0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.98 3gdj h LEU 141 Cb 1.05 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.80 3gdj h LEU 141 CO 0.10 0.05 0.00 0.00 0.09 0.00 0.00 178.44 178.67 3gdj n ALA 142 N -2.12 2.56 -0.04 1.53 0.00 -0.73 -4.35 120.51 117.36 3gdj n ALA 142 Ca 0.02 -0.48 0.12 0.00 0.00 0.00 0.00 53.44 53.11 3gdj n ALA 142 Cb 0.43 -1.13 0.53 0.00 0.00 0.00 0.00 19.45 19.27 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 2.49 0.35 0.00 0.00 6.17 -1.37 0.09 115.15 122.88 3gdj h HIS 143 Ca 0.00 0.01 0.00 0.00 0.71 0.00 0.00 60.37 61.09 3gdj h HIS 143 Cb 0.53 -0.12 0.00 0.00 2.52 0.00 0.00 27.41 30.35 3gdj h HIS 143 CO 0.02 0.17 0.00 0.54 0.71 0.00 0.00 177.93 179.37 3gdj n ARG 144 N -4.46 0.12 -0.03 5.26 5.12 -1.26 -0.65 116.66 120.76 3gdj n ARG 144 Ca 0.09 0.51 0.12 0.00 -1.93 0.00 0.00 57.85 56.63 3gdj n ARG 144 Cb 0.37 -1.82 0.11 0.00 -1.16 0.00 0.00 32.46 29.96 3gdj n ARG 144 CO 0.00 0.00 0.00 0.66 -1.93 0.00 0.00 177.63 176.36 3gdj n TYR 145 N -2.07 0.07 -0.71 -1.55 0.53 0.01 -5.02 117.16 108.43 3gdj n TYR 145 Ca 0.00 -0.04 0.00 0.00 -1.02 0.00 0.00 57.90 56.85 3gdj n TYR 145 Cb 0.11 -0.00 0.00 0.00 -1.03 0.00 0.00 39.34 38.42 3gdj n TYR 145 CO 0.00 0.00 0.00 1.58 -1.02 0.00 0.00 176.86 177.42