#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gdj s LEU 2 N 0.00 4.06 0.83 1.34 2.96 -1.26 -5.00 118.68 121.60 3gdj s LEU 2 Ca 0.00 1.40 -0.14 0.00 -0.22 0.00 0.00 54.13 55.17 3gdj s LEU 2 Cb 0.00 -3.54 0.05 0.00 0.50 0.00 0.00 46.19 43.20 3gdj s LEU 2 CO 0.00 -0.81 0.84 -0.24 -1.32 0.00 0.00 176.35 174.82 3gdj n SER 3 N 6.76 -0.32 -0.15 3.68 2.88 -1.26 -4.70 113.62 120.51 3gdj n SER 3 Ca 0.13 0.51 -0.07 0.00 -1.33 0.00 0.00 58.87 58.12 3gdj n SER 3 Cb 0.46 -1.36 0.10 0.00 -0.75 0.00 0.00 64.21 62.65 3gdj n SER 3 CO 0.00 0.00 0.00 0.77 -1.23 0.00 0.00 175.04 174.58 3gdj h SER 4 N -1.01 0.89 -0.41 -3.46 4.64 -1.98 0.33 113.55 112.55 3gdj h SER 4 Ca -0.45 -0.24 -0.09 0.00 -0.47 0.00 0.00 61.79 60.54 3gdj h SER 4 Cb 1.30 -0.24 -0.02 0.00 -0.31 0.00 0.00 62.40 63.14 3gdj h SER 4 CO 0.42 0.96 -0.08 0.50 -0.87 0.00 0.00 176.83 177.76 3gdj h LYS 5 N 0.84 0.84 -0.27 4.77 3.64 -1.99 -1.60 116.57 122.81 3gdj h LYS 5 Ca 0.15 -0.27 -0.15 0.00 -1.27 0.00 0.00 60.65 59.11 3gdj h LYS 5 Cb 0.52 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.26 3gdj h LYS 5 CO 0.03 0.89 -0.43 -0.44 -2.27 0.00 0.00 179.45 177.23 3gdj h ASP 6 N 0.77 0.73 -0.64 4.20 3.32 -1.83 -0.17 116.42 122.80 3gdj h ASP 6 Ca 0.13 -0.34 0.01 0.00 0.02 0.00 0.00 57.03 56.85 3gdj h ASP 6 Cb 0.57 -0.21 -0.03 0.00 0.22 0.00 0.00 39.33 39.88 3gdj h ASP 6 CO 0.03 1.06 0.42 0.11 -1.72 0.00 0.00 179.24 179.15 3gdj h LYS 7 N 0.55 0.84 0.03 3.56 1.57 -0.19 -1.82 116.57 121.11 3gdj h LYS 7 Ca 0.04 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.77 3gdj h LYS 7 Cb 0.97 -0.19 0.00 0.00 0.08 0.00 0.00 32.23 33.10 3gdj h LYS 7 CO 0.09 0.56 -0.02 1.15 -0.57 0.00 0.00 179.45 180.66 3gdj h THR 8 N 0.86 1.39 -0.37 -0.16 2.02 -0.90 -2.21 112.91 113.53 3gdj h THR 8 Ca 0.23 -1.54 0.01 0.00 0.77 0.00 0.00 66.41 65.89 3gdj h THR 8 Cb -0.10 2.39 -0.02 0.00 -1.74 0.00 0.00 68.15 68.68 3gdj h THR 8 CO -0.05 0.38 0.25 0.78 0.37 0.00 0.00 175.52 177.25 3gdj h ASN 9 N -0.74 0.39 -0.27 4.18 2.35 -1.03 -0.21 115.58 120.24 3gdj h ASN 9 Ca -0.00 -0.01 -0.09 0.00 -0.55 0.00 0.00 56.30 55.65 3gdj h ASN 9 Cb 0.66 -0.09 -0.01 0.00 0.05 0.00 0.00 38.32 38.93 3gdj h ASN 9 CO 0.01 0.28 -0.17 0.58 -1.65 0.00 0.00 177.43 176.47 3gdj h VAL 10 N 0.46 1.30 0.05 2.81 2.07 -1.40 -2.09 116.25 119.46 3gdj h VAL 10 Ca 0.14 -1.29 -0.00 0.00 0.82 0.00 0.00 66.70 66.37 3gdj h VAL 10 Cb 0.02 1.54 0.00 0.00 -1.52 0.00 0.00 31.29 31.33 3gdj h VAL 10 CO -0.03 0.41 -0.03 0.11 0.02 0.00 0.00 177.57 178.05 3gdj h LYS 11 N 0.34 -0.07 -0.12 1.57 1.79 -0.63 -1.63 116.57 117.82 3gdj h LYS 11 Ca 0.06 0.00 0.02 0.00 -2.18 0.00 0.00 60.65 58.55 3gdj h LYS 11 Cb 0.70 0.02 -0.02 0.00 -1.58 0.00 0.00 32.23 31.35 3gdj h LYS 11 CO 0.05 0.03 0.01 1.79 -1.08 0.00 0.00 179.45 180.25 3gdj h THR 12 N -0.15 0.93 -0.43 -0.16 1.35 -1.17 -2.28 112.91 111.00 3gdj h THR 12 Ca -0.01 -0.02 0.06 0.00 -0.55 0.00 0.00 66.41 65.90 3gdj h THR 12 Cb 0.13 0.88 -0.06 0.00 -1.73 0.00 0.00 68.15 67.37 3gdj h THR 12 CO 0.01 0.01 0.11 0.00 -0.25 0.00 0.00 175.52 175.40 3gdj h ALA 13 N 1.09 0.49 0.00 6.62 0.00 -1.22 0.19 119.26 126.43 3gdj h ALA 13 Ca 0.05 0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.04 3gdj h ALA 13 Cb 0.06 0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.94 3gdj h ALA 13 CO -0.08 -0.29 0.00 1.19 0.00 0.00 0.00 179.25 180.06 3gdj n PHE 14 N -5.07 0.00 0.14 0.00 3.01 -0.63 -1.75 117.46 113.16 3gdj n PHE 14 Ca 0.03 0.00 0.10 0.00 1.01 0.00 0.00 57.45 58.59 3gdj n PHE 14 Cb 0.19 -0.24 0.06 0.00 -0.01 0.00 0.00 39.48 39.48 3gdj n PHE 14 CO 0.00 0.00 0.00 0.78 1.01 0.00 0.00 176.76 178.55 3gdj h GLY 15 N 4.09 0.00 0.89 1.37 0.00 -0.04 -2.05 103.07 107.33 3gdj h GLY 15 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 47.33 47.08 3gdj h GLY 15 CO 0.00 0.00 -1.13 0.50 0.00 0.00 0.00 176.54 175.91 3gdj h LYS 16 N 0.00 0.39 0.00 4.80 1.79 -0.47 -3.41 116.57 119.67 3gdj h LYS 16 Ca -0.02 -0.66 0.00 0.00 -2.18 0.00 0.00 60.65 57.79 3gdj h LYS 16 Cb 1.10 0.25 0.00 0.00 -1.58 0.00 0.00 32.23 32.00 3gdj h LYS 16 CO 0.01 1.32 0.00 -0.89 -1.08 0.00 0.00 179.45 178.81 3gdj n ILE 17 N -3.95 0.00 0.00 1.86 5.41 -0.85 -4.86 119.36 116.98 3gdj n ILE 17 Ca -0.16 1.01 0.00 0.00 1.00 0.00 0.00 62.75 64.60 3gdj n ILE 17 Cb 0.94 -1.99 0.00 0.00 -0.71 0.00 0.00 39.64 37.88 3gdj n ILE 17 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3gdj n GLY 18 N 0.43 0.30 0.10 7.39 0.00 -0.77 -1.27 105.19 111.37 3gdj n GLY 18 Ca 0.00 0.67 0.12 0.00 0.00 0.00 0.00 46.02 46.80 3gdj n GLY 18 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3gdj n GLY 19 N 0.00 -0.92 0.00 -0.02 0.00 -1.26 -3.51 105.19 99.47 3gdj n GLY 19 Ca 0.00 -0.45 0.10 0.00 0.00 0.00 0.00 46.02 45.67 3gdj n GLY 19 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3gdj n HIS 20 N -1.17 0.00 -0.36 1.61 -0.00 -0.39 -3.99 115.22 110.91 3gdj n HIS 20 Ca 0.07 0.00 0.05 0.00 -0.00 0.00 0.00 57.72 57.84 3gdj n HIS 20 Cb 0.35 -0.45 0.22 0.00 -0.00 0.00 0.00 29.99 30.10 3gdj n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3gdj h ALA 21 N 2.77 1.48 -0.52 -1.41 0.00 -1.73 0.23 119.26 120.08 3gdj h ALA 21 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 54.91 54.80 3gdj h ALA 21 Cb 0.32 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 3gdj h ALA 21 CO 0.00 0.31 -0.12 0.00 0.00 0.00 0.00 179.25 179.45 3gdj h ALA 22 N 1.51 0.81 -0.06 0.00 0.00 -1.79 -0.43 119.26 119.30 3gdj h ALA 22 Ca 0.47 -0.35 -0.15 0.00 0.00 0.00 0.00 54.91 54.88 3gdj h ALA 22 Cb 0.36 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 3gdj h ALA 22 CO -0.22 0.66 -0.62 0.93 0.00 0.00 0.00 179.25 179.99 3gdj h GLU 23 N 0.87 0.20 -0.03 0.00 5.08 -1.45 -2.76 114.58 116.49 3gdj h GLU 23 Ca 0.14 -0.15 -0.25 0.00 -1.00 0.00 0.00 59.36 58.10 3gdj h GLU 23 Cb 0.67 0.02 0.02 0.00 0.50 0.00 0.00 28.75 29.96 3gdj h GLU 23 CO 0.05 0.76 -0.97 1.88 -1.00 0.00 0.00 179.01 179.73 3gdj h TYR 24 N 0.15 0.96 -0.17 4.33 0.99 -0.53 -2.70 116.97 120.00 3gdj h TYR 24 Ca -0.01 -0.50 0.05 0.00 2.00 0.00 0.00 58.73 60.27 3gdj h TYR 24 Cb 1.13 -0.12 -0.05 0.00 1.00 0.00 0.00 36.73 38.69 3gdj h TYR 24 CO 0.02 1.33 -0.17 0.78 -0.00 0.00 0.00 178.16 180.12 3gdj h GLY 25 N 0.61 -0.08 0.96 3.88 0.00 -1.03 0.15 103.07 107.57 3gdj h GLY 25 Ca -0.10 0.21 -0.07 0.00 0.00 0.00 0.00 47.33 47.37 3gdj h GLY 25 CO 0.19 -0.17 -0.01 0.00 0.00 0.00 0.00 176.54 176.55 3gdj h ALA 26 N 0.88 0.56 -0.53 3.60 0.00 -1.57 -0.79 119.26 121.41 3gdj h ALA 26 Ca 0.11 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.74 3gdj h ALA 26 Cb 0.36 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 3gdj h ALA 26 CO -0.29 0.36 0.29 1.49 0.00 0.00 0.00 179.25 181.10 3gdj h GLU 27 N 0.57 0.74 -0.82 0.00 4.81 -1.28 -1.80 114.58 116.80 3gdj h GLU 27 Ca 0.12 -0.09 -0.03 0.00 -0.13 0.00 0.00 59.36 59.23 3gdj h GLU 27 Cb 0.50 -0.14 -0.04 0.00 0.63 0.00 0.00 28.75 29.70 3gdj h GLU 27 CO 0.02 0.58 0.40 0.00 -0.73 0.00 0.00 179.01 179.29 3gdj h ALA 28 N 1.12 1.06 -0.62 2.92 0.00 -0.54 -0.52 119.26 122.67 3gdj h ALA 28 Ca 0.19 -0.16 0.04 0.00 0.00 0.00 0.00 54.91 54.98 3gdj h ALA 28 Cb 0.06 -0.33 -0.05 0.00 0.00 0.00 0.00 17.79 17.48 3gdj h ALA 28 CO -0.03 0.62 0.36 -0.07 0.00 0.00 0.00 179.25 180.13 3gdj h LEU 29 N 1.16 0.57 -0.20 0.00 3.38 -0.97 -0.68 115.31 118.58 3gdj h LEU 29 Ca 0.28 0.01 -0.07 0.00 0.09 0.00 0.00 57.88 58.20 3gdj h LEU 29 Cb 0.11 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 40.75 3gdj h LEU 29 CO -0.04 0.39 -0.16 -0.08 0.09 0.00 0.00 178.44 178.64 3gdj h GLU 30 N 0.70 0.45 -0.74 1.13 4.81 -0.93 -1.24 114.58 118.76 3gdj h GLU 30 Ca 0.26 -0.23 0.13 0.00 -0.13 0.00 0.00 59.36 59.40 3gdj h GLU 30 Cb 0.09 0.00 -0.09 0.00 0.63 0.00 0.00 28.75 29.38 3gdj h GLU 30 CO -0.13 0.79 0.31 0.00 -0.73 0.00 0.00 179.01 179.24 3gdj h ARG 31 N 0.13 0.46 -0.51 1.92 3.08 -1.05 -0.79 114.38 117.62 3gdj h ARG 31 Ca 0.04 -0.03 -0.09 0.00 0.07 0.00 0.00 59.98 59.97 3gdj h ARG 31 Cb 0.69 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.61 3gdj h ARG 31 CO 0.04 0.30 -0.02 1.98 -1.07 0.00 0.00 179.97 181.20 3gdj h MET 32 N 0.47 0.91 -0.07 0.04 4.05 -1.01 0.39 114.93 119.71 3gdj h MET 32 Ca 0.40 -0.30 -0.07 0.00 -0.28 0.00 0.00 59.70 59.45 3gdj h MET 32 Cb 0.58 -0.08 -0.01 0.00 -0.80 0.00 0.00 31.60 31.29 3gdj h MET 32 CO -0.38 0.95 -0.30 0.74 0.23 0.00 0.00 176.91 178.15 3gdj h PHE 33 N 0.77 0.13 0.15 1.39 0.04 -0.77 0.13 116.94 118.80 3gdj h PHE 33 Ca 0.14 -0.03 -0.33 0.00 2.80 0.00 0.00 57.97 60.55 3gdj h PHE 33 Cb 0.55 -0.03 0.00 0.00 2.20 0.00 0.00 35.95 38.67 3gdj h PHE 33 CO 0.04 0.41 -1.71 -0.07 -0.60 0.00 0.00 178.31 176.39 3gdj h LEU 34 N 0.11 0.51 -0.35 1.54 3.38 -1.15 -3.28 115.31 116.07 3gdj h LEU 34 Ca 0.02 -0.91 -0.18 0.00 0.09 0.00 0.00 57.88 56.89 3gdj h LEU 34 Cb 0.59 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 41.18 3gdj h LEU 34 CO 0.04 1.76 -0.55 1.23 0.09 0.00 0.00 178.44 181.01 3gdj h GLY 35 N 0.56 0.87 -6.64 0.83 0.00 -0.17 -3.40 103.07 95.13 3gdj h GLY 35 Ca -0.35 -1.02 -0.60 0.00 0.00 0.00 0.00 47.33 45.36 3gdj h GLY 35 CO 0.12 0.92 -0.82 -1.36 0.00 0.00 0.00 176.54 175.40 3gdj s PHE 36 N -4.09 1.99 0.62 5.60 0.08 0.46 -5.00 117.98 117.63 3gdj s PHE 36 Ca -0.10 -2.67 0.42 0.00 0.12 0.00 0.00 56.93 54.69 3gdj s PHE 36 Cb 0.10 -1.58 2.27 0.00 -0.57 0.00 0.00 43.02 43.24 3gdj s PHE 36 CO 0.88 -0.73 2.28 -1.35 -0.10 0.00 0.00 175.22 176.20 3gdj h PRO 37 N 5.62 0.00 -0.28 0.24 0.11 -1.73 -0.85 132.00 135.11 3gdj h PRO 37 Ca 0.21 0.00 0.04 0.00 0.11 0.00 0.00 66.00 66.36 3gdj h PRO 37 Cb 0.86 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.95 3gdj h PRO 37 CO 0.49 0.00 0.19 1.79 -0.21 0.00 0.00 178.00 180.27 3gdj h THR 38 N 0.00 0.98 0.00 -1.15 1.35 -1.90 -2.73 112.91 109.46 3gdj h THR 38 Ca 0.00 -0.08 -0.01 0.00 -0.55 0.00 0.00 66.41 65.77 3gdj h THR 38 Cb 0.08 0.73 -0.00 0.00 -1.73 0.00 0.00 68.15 67.23 3gdj h THR 38 CO 0.00 0.04 -0.05 0.71 -0.25 0.00 0.00 175.52 175.97 3gdj h THR 39 N 0.23 0.14 -0.13 6.82 1.35 -1.45 -3.05 112.91 116.83 3gdj h THR 39 Ca 0.12 -0.58 -0.04 0.00 -0.55 0.00 0.00 66.41 65.36 3gdj h THR 39 Cb 0.19 1.50 -0.01 0.00 -1.73 0.00 0.00 68.15 68.11 3gdj h THR 39 CO -0.02 0.05 -0.10 0.11 -0.25 0.00 0.00 175.52 175.31 3gdj h LYS 40 N 0.00 0.19 0.00 4.72 1.57 -1.67 -3.05 116.57 118.33 3gdj h LYS 40 Ca -0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 3gdj h LYS 40 Cb 0.50 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.78 3gdj h LYS 40 CO 0.01 0.30 0.00 0.25 -0.57 0.00 0.00 179.45 179.44 3gdj n THR 41 N -4.32 1.19 0.84 -0.16 -2.24 -1.15 -0.80 114.28 107.64 3gdj n THR 41 Ca -0.01 0.52 0.13 0.00 -2.27 0.00 0.00 64.05 62.43 3gdj n THR 41 Cb 0.23 -1.49 0.48 0.00 -2.10 0.00 0.00 70.33 67.46 3gdj n THR 41 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 3gdj n TYR 42 N -2.02 0.36 -2.49 4.78 4.02 -1.15 -4.28 117.16 116.38 3gdj n TYR 42 Ca 0.00 0.10 -0.16 0.00 -0.01 0.00 0.00 57.90 57.83 3gdj n TYR 42 Cb 0.08 -0.64 0.02 0.00 -0.02 0.00 0.00 39.34 38.78 3gdj n TYR 42 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 3gdj n PHE 43 N -1.80 2.26 0.29 -0.72 3.01 0.02 -4.87 117.46 115.65 3gdj n PHE 43 Ca 0.06 -2.63 0.16 0.00 1.01 0.00 0.00 57.45 56.04 3gdj n PHE 43 Cb 0.38 -0.25 0.74 0.00 -0.01 0.00 0.00 39.48 40.34 3gdj n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 3gdj h PRO 44 N 2.60 0.00 -0.01 -1.08 0.13 -1.74 -1.45 132.00 130.44 3gdj h PRO 44 Ca 0.13 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.26 3gdj h PRO 44 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 3gdj h PRO 44 CO 0.61 0.00 -0.01 -2.39 -0.23 0.00 0.00 178.00 175.97 3gdj n HIS 45 N -2.63 0.00 -4.92 1.56 1.44 -1.26 -4.83 115.22 104.58 3gdj n HIS 45 Ca -0.01 0.00 -0.33 0.00 -2.01 0.00 0.00 57.72 55.38 3gdj n HIS 45 Cb 0.15 -0.01 -0.13 0.00 0.12 0.00 0.00 29.99 30.12 3gdj n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 3gdj s PHE 46 N -2.03 2.67 -0.05 -1.40 0.08 -0.55 -5.09 117.98 111.61 3gdj s PHE 46 Ca 0.38 -0.18 -0.30 0.00 0.12 0.00 0.00 56.93 56.95 3gdj s PHE 46 Cb 0.21 -1.62 -0.05 0.00 -0.57 0.00 0.00 43.02 40.99 3gdj s PHE 46 CO 0.35 0.17 1.55 0.34 -0.10 0.00 0.00 175.22 177.54 3gdj s ASP 47 N -0.73 6.73 0.00 1.36 2.15 -1.26 -4.91 116.67 120.01 3gdj s ASP 47 Ca 0.11 2.15 0.23 0.00 0.43 0.00 0.00 52.55 55.47 3gdj s ASP 47 Cb -0.11 -2.54 0.19 0.00 -0.30 0.00 0.00 42.92 40.16 3gdj s ASP 47 CO 0.00 -0.87 1.23 0.18 -0.17 0.00 0.00 175.17 175.55 3gdj n LEU 48 N 6.66 2.93 -4.64 -1.34 4.77 -1.26 -4.04 117.00 120.07 3gdj n LEU 48 Ca 0.16 -1.02 -0.37 0.00 -0.03 0.00 0.00 56.01 54.75 3gdj n LEU 48 Cb 0.43 -0.01 0.06 0.00 -2.33 0.00 0.00 43.42 41.57 3gdj n LEU 48 CO 0.61 0.50 0.62 -1.54 -1.33 0.00 0.00 177.39 176.24 3gdj n SER 49 N 1.29 0.97 -4.66 -1.43 3.41 -1.26 -4.87 113.62 107.07 3gdj n SER 49 Ca 0.14 0.78 -0.52 0.00 -0.26 0.00 0.00 58.87 59.00 3gdj n SER 49 Cb 0.57 -1.43 -0.06 0.00 -0.26 0.00 0.00 64.21 63.04 3gdj n SER 49 CO 0.00 0.00 0.00 1.57 -0.16 0.00 0.00 175.04 176.45 3gdj n HIS 50 N -1.95 1.96 -0.98 7.33 -0.00 -1.26 -2.03 115.22 118.28 3gdj n HIS 50 Ca 0.14 0.43 0.00 0.00 0.46 0.00 0.00 57.72 58.75 3gdj n HIS 50 Cb 0.48 -2.47 0.00 0.00 -0.12 0.00 0.00 29.99 27.88 3gdj n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 3gdj n GLY 51 N 3.55 0.64 3.68 1.57 0.00 -1.26 -5.01 105.19 108.36 3gdj n GLY 51 Ca 0.22 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.86 3gdj n GLY 51 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3gdj n SER 52 N -0.05 1.62 0.26 1.61 3.41 -0.86 -4.85 113.62 114.76 3gdj n SER 52 Ca 0.00 0.85 0.13 0.00 -0.26 0.00 0.00 58.87 59.59 3gdj n SER 52 Cb 0.03 -1.49 0.73 0.00 -0.26 0.00 0.00 64.21 63.22 3gdj n SER 52 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3gdj h ALA 53 N 0.67 1.29 0.07 7.33 0.00 -1.91 -2.03 119.26 124.69 3gdj h ALA 53 Ca -0.50 -0.10 -0.09 0.00 0.00 0.00 0.00 54.91 54.22 3gdj h ALA 53 Cb 1.34 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 19.13 3gdj h ALA 53 CO 0.53 0.14 -0.42 1.96 0.00 0.00 0.00 179.25 181.46 3gdj h GLN 54 N 0.00 0.15 -0.97 0.00 4.20 -1.91 -1.94 115.11 114.65 3gdj h GLN 54 Ca -0.00 -0.26 0.00 0.00 0.06 0.00 0.00 58.65 58.45 3gdj h GLN 54 Cb 0.32 0.10 -0.05 0.00 0.30 0.00 0.00 27.48 28.15 3gdj h GLN 54 CO 0.01 1.13 0.62 0.28 -0.67 0.00 0.00 178.83 180.20 3gdj h VAL 55 N -0.68 1.26 -0.31 -0.54 2.07 -1.68 0.80 116.25 117.17 3gdj h VAL 55 Ca -0.07 -0.51 -0.02 0.00 0.82 0.00 0.00 66.70 66.92 3gdj h VAL 55 Cb 1.33 -0.15 -0.01 0.00 -1.52 0.00 0.00 31.29 30.94 3gdj h VAL 55 CO 0.08 0.26 0.12 0.11 0.02 0.00 0.00 177.57 178.15 3gdj h LYS 56 N 1.33 0.46 -0.58 1.57 1.57 -1.47 0.32 116.57 119.77 3gdj h LYS 56 Ca 0.35 -0.09 -0.10 0.00 -1.87 0.00 0.00 60.65 58.95 3gdj h LYS 56 Cb -0.11 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.11 3gdj h LYS 56 CO -0.07 0.48 -0.02 0.00 -0.57 0.00 0.00 179.45 179.27 3gdj h ALA 57 N 0.96 0.78 -0.18 3.86 0.00 -1.13 -1.64 119.26 121.92 3gdj h ALA 57 Ca 0.10 -0.32 -0.17 0.00 0.00 0.00 0.00 54.91 54.52 3gdj h ALA 57 Cb 0.19 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.77 3gdj h ALA 57 CO -0.01 0.63 -0.61 1.25 0.00 0.00 0.00 179.25 180.52 3gdj h HIS 58 N 0.92 0.76 -0.81 0.00 -0.00 -0.81 -2.71 115.15 112.51 3gdj h HIS 58 Ca 0.16 -0.29 0.10 0.00 -0.00 0.00 0.00 60.37 60.34 3gdj h HIS 58 Cb 0.58 -0.14 -0.06 0.00 -0.00 0.00 0.00 27.41 27.80 3gdj h HIS 58 CO 0.04 1.05 0.53 0.78 -0.00 0.00 0.00 177.93 180.33 3gdj h GLY 59 N 1.00 1.07 0.81 5.26 0.00 -0.23 -1.65 103.07 109.33 3gdj h GLY 59 Ca -0.00 -0.30 -0.03 0.00 0.00 0.00 0.00 47.33 46.99 3gdj h GLY 59 CO 0.12 0.17 -0.01 1.70 0.00 0.00 0.00 176.54 178.52 3gdj h LYS 60 N 0.74 0.34 -0.49 4.80 3.64 -1.13 -1.11 116.57 123.37 3gdj h LYS 60 Ca 0.38 -0.11 0.10 0.00 -1.27 0.00 0.00 60.65 59.74 3gdj h LYS 60 Cb 0.47 -0.03 -0.10 0.00 -0.41 0.00 0.00 32.23 32.16 3gdj h LYS 60 CO -0.15 0.56 -0.22 0.87 -2.27 0.00 0.00 179.45 178.24 3gdj h LYS 61 N 0.09 -0.11 -0.22 1.90 1.79 -1.12 0.68 116.57 119.59 3gdj h LYS 61 Ca 0.05 0.01 -0.04 0.00 -2.18 0.00 0.00 60.65 58.49 3gdj h LYS 61 Cb 0.41 0.03 -0.01 0.00 -1.58 0.00 0.00 32.23 31.07 3gdj h LYS 61 CO 0.01 -0.07 -0.04 0.28 -1.08 0.00 0.00 179.45 178.55 3gdj h VAL 62 N -0.11 1.28 -0.73 0.50 2.07 -1.26 -1.92 116.25 116.06 3gdj h VAL 62 Ca 0.23 -1.00 0.02 0.00 0.82 0.00 0.00 66.70 66.76 3gdj h VAL 62 Cb 0.47 1.50 -0.04 0.00 -1.52 0.00 0.00 31.29 31.70 3gdj h VAL 62 CO -0.56 0.31 0.48 1.23 0.02 0.00 0.00 177.57 179.04 3gdj h GLY 63 N 0.14 1.04 1.89 2.17 0.00 -1.02 -1.78 103.07 105.51 3gdj h GLY 63 Ca 0.06 -0.37 -0.10 0.00 0.00 0.00 0.00 47.33 46.92 3gdj h GLY 63 CO 0.02 0.35 -0.41 -0.55 0.00 0.00 0.00 176.54 175.95 3gdj h ASP 64 N 0.96 0.13 -0.39 0.19 3.32 -0.82 -0.70 116.42 119.11 3gdj h ASP 64 Ca 0.28 -0.05 -0.04 0.00 0.02 0.00 0.00 57.03 57.23 3gdj h ASP 64 Cb -0.07 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 39.43 3gdj h ASP 64 CO -0.08 0.53 0.07 0.00 -1.72 0.00 0.00 179.24 178.05 3gdj h ALA 65 N 1.48 0.52 -0.44 3.45 0.00 -0.98 -1.34 119.26 121.95 3gdj h ALA 65 Ca 0.01 -0.21 -0.13 0.00 0.00 0.00 0.00 54.91 54.58 3gdj h ALA 65 Cb 0.77 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 3gdj h ALA 65 CO 0.06 0.22 -0.25 -0.07 0.00 0.00 0.00 179.25 179.21 3gdj h LEU 66 N 0.50 0.95 -0.04 0.00 3.38 -1.13 0.12 115.31 119.08 3gdj h LEU 66 Ca 0.12 -0.37 0.04 0.00 0.09 0.00 0.00 57.88 57.75 3gdj h LEU 66 Cb 0.35 -0.26 -0.05 0.00 0.09 0.00 0.00 40.66 40.79 3gdj h LEU 66 CO 0.01 1.15 -0.25 0.74 0.09 0.00 0.00 178.44 180.17 3gdj h THR 67 N 0.79 0.42 -0.72 0.22 2.02 -1.13 -0.71 112.91 113.79 3gdj h THR 67 Ca 0.10 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.29 3gdj h THR 67 Cb 0.82 0.42 -0.04 0.00 -1.74 0.00 0.00 68.15 67.60 3gdj h THR 67 CO 0.07 0.00 0.47 0.50 0.37 0.00 0.00 175.52 176.93 3gdj h LYS 68 N -0.37 0.92 -0.93 6.66 3.64 -0.90 -2.60 116.57 122.98 3gdj h LYS 68 Ca 0.07 -0.06 0.01 0.00 -1.27 0.00 0.00 60.65 59.41 3gdj h LYS 68 Cb 0.47 -0.21 -0.05 0.00 -0.41 0.00 0.00 32.23 32.04 3gdj h LYS 68 CO -0.25 0.61 0.61 0.00 -2.27 0.00 0.00 179.45 178.15 3gdj h ALA 69 N 1.28 1.18 0.00 5.00 0.00 -0.54 -2.24 119.26 123.94 3gdj h ALA 69 Ca 0.27 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.10 3gdj h ALA 69 Cb -0.06 -0.38 -0.00 0.00 0.00 0.00 0.00 17.79 17.35 3gdj h ALA 69 CO -0.08 0.58 -0.06 0.00 0.00 0.00 0.00 179.25 179.69 3gdj h ALA 70 N 1.34 1.86 -0.01 0.00 0.00 -0.75 -1.55 119.26 120.15 3gdj h ALA 70 Ca 0.34 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.19 3gdj h ALA 70 Cb -0.14 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.64 3gdj h ALA 70 CO -0.07 0.08 -0.29 -0.25 0.00 0.00 0.00 179.25 178.72 3gdj n ASP 71 N -4.40 1.02 -2.50 0.00 8.00 -0.89 -4.34 116.55 113.44 3gdj n ASP 71 Ca -0.03 -0.86 -0.18 0.00 0.71 0.00 0.00 54.79 54.43 3gdj n ASP 71 Cb 0.14 0.16 0.02 0.00 -0.02 0.00 0.00 41.12 41.42 3gdj n ASP 71 CO 0.00 0.00 0.00 1.41 -0.39 0.00 0.00 177.20 178.22 3gdj n HIS 72 N -0.70 2.40 0.22 1.24 8.25 -0.59 -4.94 115.22 121.11 3gdj n HIS 72 Ca 0.11 -2.78 0.05 0.00 -0.26 0.00 0.00 57.72 54.84 3gdj n HIS 72 Cb 0.35 -0.23 0.49 0.00 1.12 0.00 0.00 29.99 31.73 3gdj n HIS 72 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 3gdj h LEU 73 N 2.65 0.00 -2.21 2.41 3.38 -1.74 -1.24 115.31 118.56 3gdj h LEU 73 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 3gdj h LEU 73 Cb 1.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.88 3gdj h LEU 73 CO 0.66 0.20 0.00 0.47 0.09 0.00 0.00 178.44 179.86 3gdj n ASP 74 N -4.27 3.30 -0.15 -0.43 9.92 -1.26 -4.32 116.55 119.33 3gdj n ASP 74 Ca -0.02 -2.22 0.00 0.00 -0.53 0.00 0.00 54.79 52.02 3gdj n ASP 74 Cb 0.26 -0.44 0.00 0.00 -0.64 0.00 0.00 41.12 40.30 3gdj n ASP 74 CO 0.00 0.00 0.00 -0.67 0.13 0.00 0.00 177.20 176.66 3gdj n ASP 75 N 0.83 0.00 -0.19 -2.24 2.03 -0.55 -4.97 116.55 111.46 3gdj n ASP 75 Ca 0.18 -1.20 -0.04 0.00 0.52 0.00 0.00 54.79 54.25 3gdj n ASP 75 Cb 0.60 -0.04 0.02 0.00 -0.72 0.00 0.00 41.12 40.98 3gdj n ASP 75 CO 0.00 0.00 0.00 -0.07 -1.92 0.00 0.00 177.20 175.21 3gdj h LEU 76 N 0.00 -0.92 -0.53 -2.67 3.38 -1.55 0.13 115.31 113.16 3gdj h LEU 76 Ca 0.00 0.20 0.10 0.00 0.09 0.00 0.00 57.88 58.27 3gdj h LEU 76 Cb 1.08 0.49 -0.08 0.00 0.09 0.00 0.00 40.66 42.24 3gdj h LEU 76 CO 0.00 -0.27 0.05 -0.65 0.09 0.00 0.00 178.44 177.66 3gdj h PRO 77 N -0.12 0.17 -0.26 1.13 0.11 -1.90 0.39 132.00 131.51 3gdj h PRO 77 Ca 0.25 -0.01 -0.19 0.00 0.11 0.00 0.00 66.00 66.16 3gdj h PRO 77 Cb 0.52 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 31.59 3gdj h PRO 77 CO -0.64 0.11 -0.59 1.03 -0.21 0.00 0.00 178.00 177.70 3gdj h SER 78 N 0.17 0.94 -0.81 -2.05 0.87 -1.81 -2.88 113.55 107.99 3gdj h SER 78 Ca 0.27 -0.53 -0.00 0.00 -1.23 0.00 0.00 61.79 60.30 3gdj h SER 78 Cb 0.40 -0.27 -0.04 0.00 -0.44 0.00 0.00 62.40 62.05 3gdj h SER 78 CO -0.40 1.32 0.49 0.00 -0.53 0.00 0.00 176.83 177.72 3gdj h ALA 79 N 0.69 1.03 -1.66 6.23 0.00 -0.23 -3.01 119.26 122.30 3gdj h ALA 79 Ca 0.00 -0.09 -0.73 0.00 0.00 0.00 0.00 54.91 54.10 3gdj h ALA 79 Cb 1.20 -0.33 -0.33 0.00 0.00 0.00 0.00 17.79 18.34 3gdj h ALA 79 CO 0.13 0.48 0.40 1.28 0.00 0.00 0.00 179.25 181.54 3gdj n LEU 80 N -4.47 6.24 -0.06 0.00 4.77 0.13 -4.81 117.00 118.79 3gdj n LEU 80 Ca 0.08 -5.49 -0.04 0.00 -0.03 0.00 0.00 56.01 50.53 3gdj n LEU 80 Cb 0.05 -0.95 -0.03 0.00 -2.33 0.00 0.00 43.42 40.16 3gdj n LEU 80 CO 0.37 2.14 -0.09 -1.28 -1.33 0.00 0.00 177.39 177.21 3gdj h SER 81 N 3.83 0.00 -0.09 -1.43 0.87 -1.36 -3.13 113.55 112.24 3gdj h SER 81 Ca 0.37 -0.15 0.02 0.00 -1.23 0.00 0.00 61.79 60.81 3gdj h SER 81 Cb 0.40 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.36 3gdj h SER 81 CO 1.05 0.69 0.09 0.00 -0.53 0.00 0.00 176.83 178.14 3gdj h ALA 82 N -0.85 1.71 0.23 6.23 0.00 -1.87 -3.14 119.26 121.57 3gdj h ALA 82 Ca -0.02 -0.00 -0.33 0.00 0.00 0.00 0.00 54.91 54.56 3gdj h ALA 82 Cb 0.34 0.01 0.03 0.00 0.00 0.00 0.00 17.79 18.17 3gdj h ALA 82 CO -0.01 -0.14 -1.47 -0.07 0.00 0.00 0.00 179.25 177.56 3gdj h LEU 83 N 0.00 0.77 -0.18 0.00 3.38 -1.93 -2.19 115.31 115.16 3gdj h LEU 83 Ca 0.04 -0.93 0.02 0.00 0.09 0.00 0.00 57.88 57.10 3gdj h LEU 83 Cb 0.22 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.70 3gdj h LEU 83 CO -0.00 1.70 0.05 0.28 0.09 0.00 0.00 178.44 180.56 3gdj h SER 84 N 0.08 0.04 -0.01 -0.43 0.02 -1.50 -0.81 113.55 110.94 3gdj h SER 84 Ca -0.26 0.02 0.03 0.00 -0.84 0.00 0.00 61.79 60.74 3gdj h SER 84 Cb 2.10 0.02 -0.04 0.00 0.14 0.00 0.00 62.40 64.63 3gdj h SER 84 CO 0.24 0.05 -0.18 -0.78 -1.14 0.00 0.00 176.83 175.02 3gdj h ASP 85 N 0.13 -0.54 0.01 3.07 1.82 -1.64 -2.58 116.42 116.68 3gdj h ASP 85 Ca 0.08 0.08 0.00 0.00 -0.39 0.00 0.00 57.03 56.80 3gdj h ASP 85 Cb 0.06 0.23 -0.01 0.00 0.68 0.00 0.00 39.33 40.29 3gdj h ASP 85 CO -0.09 -0.25 -0.03 0.25 -1.61 0.00 0.00 179.24 177.51 3gdj h LEU 86 N -0.29 -0.07 -1.08 2.28 5.85 -1.16 0.18 115.31 121.01 3gdj h LEU 86 Ca 0.06 0.01 -0.04 0.00 0.84 0.00 0.00 57.88 58.75 3gdj h LEU 86 Cb 0.37 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.43 3gdj h LEU 86 CO -0.18 -0.04 -0.20 0.45 -0.34 0.00 0.00 178.44 178.12 3gdj h HIS 87 N -0.05 0.00 0.00 1.25 3.86 -1.15 0.24 115.15 119.29 3gdj h HIS 87 Ca 0.01 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.22 3gdj h HIS 87 Cb 0.06 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.53 3gdj h HIS 87 CO -0.10 0.20 -0.26 0.00 0.86 0.00 0.00 177.93 178.64 3gdj n ALA 88 N -2.21 0.23 -0.18 2.45 0.00 -0.98 -0.68 120.51 119.15 3gdj n ALA 88 Ca 0.00 -0.35 -0.09 0.00 0.00 0.00 0.00 53.44 53.00 3gdj n ALA 88 Cb 0.43 0.01 0.01 0.00 0.00 0.00 0.00 19.45 19.89 3gdj n ALA 88 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3gdj h HIS 89 N -0.32 0.90 0.00 0.00 3.86 -1.10 -2.83 115.15 115.65 3gdj h HIS 89 Ca 0.00 -0.13 -0.29 0.00 -1.16 0.00 0.00 60.37 58.79 3gdj h HIS 89 Cb 0.26 -0.24 -0.04 0.00 1.06 0.00 0.00 27.41 28.44 3gdj h HIS 89 CO -0.11 0.82 -1.68 1.63 0.86 0.00 0.00 177.93 179.45 3gdj n LYS 90 N -4.39 0.56 0.11 2.45 4.01 -0.88 -4.54 118.16 115.48 3gdj n LYS 90 Ca 0.01 0.43 0.12 0.00 -0.51 0.00 0.00 58.31 58.36 3gdj n LYS 90 Cb 0.27 -1.63 0.16 0.00 -0.51 0.00 0.00 35.03 33.32 3gdj n LYS 90 CO 0.00 0.00 0.00 -0.07 -1.11 0.00 0.00 177.40 176.22 3gdj h LEU 91 N -1.00 0.00 -2.20 -0.35 3.38 -0.73 -3.49 115.31 110.93 3gdj h LEU 91 Ca -0.44 -0.09 -0.55 0.00 0.09 0.00 0.00 57.88 56.90 3gdj h LEU 91 Cb 1.34 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 41.99 3gdj h LEU 91 CO -0.26 0.04 -0.93 0.54 0.09 0.00 0.00 178.44 177.92 3gdj n ARG 92 N -2.46 -2.09 -2.41 1.13 3.00 -1.07 -4.86 116.66 107.90 3gdj n ARG 92 Ca 0.03 0.27 -0.43 0.00 -0.01 0.00 0.00 57.85 57.71 3gdj n ARG 92 Cb 0.48 -4.01 -0.02 0.00 0.00 0.00 0.00 32.46 28.91 3gdj n ARG 92 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 3gdj s VAL 93 N -4.06 4.19 -0.10 1.55 1.01 0.15 -4.96 120.40 118.17 3gdj s VAL 93 Ca 0.06 1.39 -0.38 0.00 0.00 0.00 0.00 61.98 63.05 3gdj s VAL 93 Cb -0.03 -4.07 -0.16 0.00 0.00 0.00 0.00 36.38 32.12 3gdj s VAL 93 CO 0.93 -0.31 1.56 -0.67 0.00 0.00 0.00 175.10 176.61 3gdj n ASP 94 N 7.20 2.08 -0.35 3.32 -0.08 -1.26 -4.87 116.55 122.59 3gdj n ASP 94 Ca 0.14 1.09 0.26 0.00 -1.51 0.00 0.00 54.79 54.77 3gdj n ASP 94 Cb 0.46 -1.17 0.52 0.00 2.34 0.00 0.00 41.12 43.27 3gdj n ASP 94 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 3gdj h PRO 95 N 6.03 0.32 -0.88 -0.67 0.11 -1.98 -0.84 132.00 134.11 3gdj h PRO 95 Ca -0.47 -0.02 0.11 0.00 0.11 0.00 0.00 66.00 65.73 3gdj h PRO 95 Cb 1.32 -0.07 -0.06 0.00 0.11 0.00 0.00 31.00 32.30 3gdj h PRO 95 CO 0.88 0.21 0.57 0.28 -0.21 0.00 0.00 178.00 179.73 3gdj h VAL 96 N 0.33 0.93 0.00 3.15 2.07 -2.03 -2.98 116.25 117.72 3gdj h VAL 96 Ca 0.67 -0.28 -0.03 0.00 0.82 0.00 0.00 66.70 67.88 3gdj h VAL 96 Cb 1.74 0.04 -0.00 0.00 -1.52 0.00 0.00 31.29 31.55 3gdj h VAL 96 CO -0.38 0.15 -0.13 0.78 0.02 0.00 0.00 177.57 178.01 3gdj h ASN 97 N 0.81 0.00 0.10 0.57 2.35 -1.51 -2.33 115.58 115.57 3gdj h ASN 97 Ca 0.42 0.00 -0.08 0.00 -0.55 0.00 0.00 56.30 56.08 3gdj h ASN 97 Cb 0.49 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.85 3gdj h ASN 97 CO -0.18 0.13 -0.27 -0.26 -1.65 0.00 0.00 177.43 175.20 3gdj h PHE 98 N 0.00 0.31 -0.65 1.19 0.04 -1.68 -1.83 116.94 114.32 3gdj h PHE 98 Ca -0.00 -0.06 -0.08 0.00 2.80 0.00 0.00 57.97 60.63 3gdj h PHE 98 Cb 0.26 -0.08 -0.03 0.00 2.20 0.00 0.00 35.95 38.31 3gdj h PHE 98 CO 0.00 0.53 0.08 0.87 -0.60 0.00 0.00 178.31 179.20 3gdj h LYS 99 N 0.25 1.08 -0.38 1.51 1.57 -1.57 -1.40 116.57 117.63 3gdj h LYS 99 Ca 0.04 -0.29 -0.13 0.00 -1.87 0.00 0.00 60.65 58.39 3gdj h LYS 99 Cb 0.61 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.79 3gdj h LYS 99 CO 0.04 1.00 -0.28 -0.07 -0.57 0.00 0.00 179.45 179.57 3gdj h LEU 100 N 1.00 0.90 -0.55 2.94 3.38 -1.41 -1.05 115.31 120.53 3gdj h LEU 100 Ca 0.19 -0.44 -0.15 0.00 0.09 0.00 0.00 57.88 57.58 3gdj h LEU 100 Cb 0.46 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.95 3gdj h LEU 100 CO 0.02 1.15 -0.41 0.25 0.09 0.00 0.00 178.44 179.53 3gdj h LEU 101 N 0.66 0.76 -0.44 1.67 5.85 -1.37 -1.73 115.31 120.71 3gdj h LEU 101 Ca 0.07 -0.35 -0.01 0.00 0.84 0.00 0.00 57.88 58.43 3gdj h LEU 101 Cb 0.86 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 41.65 3gdj h LEU 101 CO 0.07 1.08 0.22 0.28 -0.34 0.00 0.00 178.44 179.75 3gdj h SER 102 N 0.58 0.56 -0.47 1.25 0.02 -1.12 0.91 113.55 115.28 3gdj h SER 102 Ca 0.05 -0.12 0.07 0.00 -0.84 0.00 0.00 61.79 60.95 3gdj h SER 102 Cb 0.95 -0.14 -0.06 0.00 0.14 0.00 0.00 62.40 63.29 3gdj h SER 102 CO 0.09 0.52 0.14 -0.74 -1.14 0.00 0.00 176.83 175.70 3gdj h HIS 103 N 0.56 0.24 -0.29 3.45 -0.00 -1.11 -1.85 115.15 116.16 3gdj h HIS 103 Ca 0.15 0.03 -0.10 0.00 -0.00 0.00 0.00 60.37 60.45 3gdj h HIS 103 Cb 0.10 -0.04 -0.01 0.00 -0.00 0.00 0.00 27.41 27.46 3gdj h HIS 103 CO -0.01 0.06 -0.22 0.00 -0.00 0.00 0.00 177.93 177.76 3gdj h LEU 105 N 0.49 0.73 -0.55 0.00 3.38 -0.59 -1.18 115.31 117.59 3gdj h LEU 105 Ca 0.07 -0.05 -0.03 0.00 0.09 0.00 0.00 57.88 57.96 3gdj h LEU 105 Cb 0.65 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.19 3gdj h LEU 105 CO 0.05 0.57 0.21 -0.07 0.09 0.00 0.00 178.44 179.29 3gdj h LEU 106 N 0.83 0.77 -0.62 1.67 3.38 -0.94 -1.17 115.31 119.23 3gdj h LEU 106 Ca 0.22 -0.18 0.02 0.00 0.09 0.00 0.00 57.88 58.04 3gdj h LEU 106 Cb -0.03 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 40.48 3gdj h LEU 106 CO -0.04 0.74 0.40 0.58 0.09 0.00 0.00 178.44 180.20 3gdj h VAL 107 N 0.76 1.11 -0.06 1.22 2.07 -1.14 -1.04 116.25 119.16 3gdj h VAL 107 Ca 0.18 -0.27 -0.00 0.00 0.82 0.00 0.00 66.70 67.43 3gdj h VAL 107 Cb 0.21 0.25 -0.00 0.00 -1.52 0.00 0.00 31.29 30.23 3gdj h VAL 107 CO -0.01 0.14 0.03 0.74 0.02 0.00 0.00 177.57 178.49 3gdj h THR 108 N 0.79 1.08 0.00 2.57 2.02 -1.03 -0.73 112.91 117.61 3gdj h THR 108 Ca 0.24 -0.21 0.00 0.00 0.77 0.00 0.00 66.41 67.21 3gdj h THR 108 Cb -0.02 1.11 -0.00 0.00 -1.74 0.00 0.00 68.15 67.50 3gdj h THR 108 CO -0.08 0.06 -0.01 0.58 0.37 0.00 0.00 175.52 176.44 3gdj h VAL 109 N 0.01 0.96 -0.75 3.16 2.07 -1.11 -2.65 116.25 117.95 3gdj h VAL 109 Ca 0.02 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.63 3gdj h VAL 109 Cb 0.07 0.96 -0.07 0.00 -1.52 0.00 0.00 31.29 30.74 3gdj h VAL 109 CO -0.00 0.00 0.41 0.00 0.02 0.00 0.00 177.57 177.99 3gdj h ALA 110 N 0.97 1.04 0.00 1.67 0.00 -1.13 0.15 119.26 121.95 3gdj h ALA 110 Ca 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 3gdj h ALA 110 Cb 0.03 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 3gdj h ALA 110 CO -0.01 0.04 -0.19 0.00 0.00 0.00 0.00 179.25 179.08 3gdj h ALA 111 N 1.42 1.32 0.00 0.00 0.00 -0.95 -3.11 119.26 117.93 3gdj h ALA 111 Ca 0.36 -0.17 -0.18 0.00 0.00 0.00 0.00 54.91 54.92 3gdj h ALA 111 Cb 0.32 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.05 3gdj h ALA 111 CO -0.24 0.24 -2.15 0.72 0.00 0.00 0.00 179.25 177.82 3gdj n HIS 112 N -3.77 0.00 -3.24 0.00 8.25 -0.94 -4.73 115.22 110.78 3gdj n HIS 112 Ca -0.02 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.20 3gdj n HIS 112 Cb 0.30 -0.72 -0.06 0.00 1.12 0.00 0.00 29.99 30.62 3gdj n HIS 112 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 3gdj n HIS 113 N -2.47 1.76 0.01 4.41 8.25 0.49 -4.95 115.22 122.71 3gdj n HIS 113 Ca -0.18 -3.87 -0.03 0.00 -0.26 0.00 0.00 57.72 53.38 3gdj n HIS 113 Cb 0.84 -0.45 0.21 0.00 1.12 0.00 0.00 29.99 31.70 3gdj n HIS 113 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 3gdj h PRO 114 N 3.81 0.49 -0.00 -0.41 0.13 -1.79 -1.25 132.00 132.98 3gdj h PRO 114 Ca 0.13 -0.18 -0.15 0.00 -0.87 0.00 0.00 66.00 64.93 3gdj h PRO 114 Cb 0.76 -0.03 -0.02 0.00 0.13 0.00 0.00 31.00 31.84 3gdj h PRO 114 CO 0.65 0.69 -0.70 0.78 -0.23 0.00 0.00 178.00 179.20 3gdj h GLY 115 N 1.00 0.01 0.42 1.56 0.00 -1.92 -3.25 103.07 100.89 3gdj h GLY 115 Ca 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 47.33 47.38 3gdj h GLY 115 CO 0.05 0.02 -0.92 1.22 0.00 0.00 0.00 176.54 176.90 3gdj n ASP 116 N -3.72 0.72 -3.64 0.19 8.00 -1.11 -4.55 116.55 112.44 3gdj n ASP 116 Ca -0.01 -0.55 -0.41 0.00 0.71 0.00 0.00 54.79 54.52 3gdj n ASP 116 Cb 0.68 0.79 -0.00 0.00 -0.02 0.00 0.00 41.12 42.57 3gdj n ASP 116 CO 0.00 0.00 0.00 0.33 -0.39 0.00 0.00 177.20 177.14 3gdj n PHE 117 N -1.65 2.75 -1.03 1.24 7.35 -0.49 -4.81 117.46 120.81 3gdj n PHE 117 Ca 0.03 -2.83 -0.31 0.00 -0.76 0.00 0.00 57.45 53.59 3gdj n PHE 117 Cb 0.37 -1.94 0.13 0.00 0.35 0.00 0.00 39.48 38.39 3gdj n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3gdj s THR 118 N -0.18 2.76 0.33 -2.13 -4.23 -1.26 -4.73 115.64 106.19 3gdj s THR 118 Ca 0.48 0.25 0.07 0.00 -1.18 0.00 0.00 61.69 61.31 3gdj s THR 118 Cb 0.14 -2.56 0.31 0.00 1.34 0.00 0.00 72.50 71.74 3gdj s THR 118 CO -0.05 -0.32 1.83 -0.65 -0.54 0.00 0.00 174.62 174.89 3gdj h PRO 119 N -1.50 0.73 -0.48 3.99 0.11 -1.99 0.14 132.00 132.99 3gdj h PRO 119 Ca -0.45 -0.04 -0.05 0.00 0.11 0.00 0.00 66.00 65.57 3gdj h PRO 119 Cb 1.26 -0.17 -0.02 0.00 0.11 0.00 0.00 31.00 32.18 3gdj h PRO 119 CO 0.48 0.48 0.12 0.77 -0.21 0.00 0.00 178.00 179.65 3gdj h SER 120 N 0.75 0.73 -0.16 -2.05 0.02 -1.97 -1.50 113.55 109.37 3gdj h SER 120 Ca 0.50 -0.23 -0.16 0.00 -0.84 0.00 0.00 61.79 61.06 3gdj h SER 120 Cb 0.77 -0.19 0.01 0.00 0.14 0.00 0.00 62.40 63.13 3gdj h SER 120 CO -0.27 0.77 -0.54 0.58 -1.14 0.00 0.00 176.83 176.23 3gdj h VAL 121 N 0.65 1.32 -0.67 2.27 2.07 -1.75 -1.97 116.25 118.18 3gdj h VAL 121 Ca 0.15 -1.78 0.10 0.00 0.82 0.00 0.00 66.70 65.98 3gdj h VAL 121 Cb 0.32 1.98 -0.11 0.00 -1.52 0.00 0.00 31.29 31.96 3gdj h VAL 121 CO 0.00 0.55 -0.44 -0.74 0.02 0.00 0.00 177.57 176.97 3gdj h HIS 122 N 0.33 -1.29 -0.33 1.57 6.17 -1.01 0.67 115.15 121.26 3gdj h HIS 122 Ca -0.02 0.09 0.03 0.00 0.71 0.00 0.00 60.37 61.18 3gdj h HIS 122 Cb 1.16 0.66 -0.03 0.00 2.52 0.00 0.00 27.41 31.72 3gdj h HIS 122 CO 0.10 -0.41 0.14 0.00 0.71 0.00 0.00 177.93 178.46 3gdj h ALA 123 N 0.72 0.39 -0.55 5.26 0.00 -1.08 -0.25 119.26 123.76 3gdj h ALA 123 Ca 0.20 0.03 -0.07 0.00 0.00 0.00 0.00 54.91 55.07 3gdj h ALA 123 Cb 0.55 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 3gdj h ALA 123 CO -0.75 -0.25 0.09 0.77 0.00 0.00 0.00 179.25 179.11 3gdj h SER 124 N 0.29 0.88 -0.30 0.00 0.02 -0.98 -1.67 113.55 111.79 3gdj h SER 124 Ca 0.15 -0.26 -0.09 0.00 -0.84 0.00 0.00 61.79 60.74 3gdj h SER 124 Cb 0.10 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.39 3gdj h SER 124 CO -0.13 0.92 -0.13 -0.07 -1.14 0.00 0.00 176.83 176.27 3gdj h LEU 125 N 0.80 0.72 -0.54 5.07 3.38 -0.69 0.90 115.31 124.96 3gdj h LEU 125 Ca 0.17 -0.22 0.00 0.00 0.09 0.00 0.00 57.88 57.92 3gdj h LEU 125 Cb 0.42 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 40.94 3gdj h LEU 125 CO 0.01 0.87 0.34 -0.78 0.09 0.00 0.00 178.44 178.97 3gdj h ASP 126 N 0.66 0.63 -0.65 -0.43 3.58 -0.81 -0.96 116.42 118.44 3gdj h ASP 126 Ca 0.11 -0.04 -0.09 0.00 0.42 0.00 0.00 57.03 57.43 3gdj h ASP 126 Cb 0.60 -0.16 -0.02 0.00 1.72 0.00 0.00 39.33 41.47 3gdj h ASP 126 CO 0.04 0.49 0.07 0.11 -2.88 0.00 0.00 179.24 177.07 3gdj h LYS 127 N 0.72 1.10 -0.18 0.28 1.57 -0.89 0.27 116.57 119.45 3gdj h LYS 127 Ca 0.19 -0.31 0.00 0.00 -1.87 0.00 0.00 60.65 58.66 3gdj h LYS 127 Cb -0.04 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.14 3gdj h LYS 127 CO -0.04 1.03 0.12 0.35 -0.57 0.00 0.00 179.45 180.33 3gdj h PHE 128 N 1.01 0.22 -0.07 -1.35 3.57 -0.61 -1.79 116.94 117.92 3gdj h PHE 128 Ca 0.19 0.01 -0.10 0.00 3.53 0.00 0.00 57.97 61.60 3gdj h PHE 128 Cb 0.49 -0.07 -0.01 0.00 2.79 0.00 0.00 35.95 39.14 3gdj h PHE 128 CO 0.04 0.14 -0.42 -0.07 -2.23 0.00 0.00 178.31 175.76 3gdj h LEU 129 N 0.24 0.16 -0.66 0.59 3.38 -1.03 -2.01 115.31 115.98 3gdj h LEU 129 Ca 0.07 -0.07 -0.04 0.00 0.09 0.00 0.00 57.88 57.93 3gdj h LEU 129 Cb -0.02 -0.04 -0.03 0.00 0.09 0.00 0.00 40.66 40.65 3gdj h LEU 129 CO -0.02 0.56 0.25 0.00 0.09 0.00 0.00 178.44 179.32 3gdj h ALA 130 N 1.44 0.86 -0.48 1.53 0.00 -0.70 -0.43 119.26 121.49 3gdj h ALA 130 Ca 0.01 -0.19 -0.10 0.00 0.00 0.00 0.00 54.91 54.64 3gdj h ALA 130 Cb 0.80 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 3gdj h ALA 130 CO 0.06 0.49 -0.10 -0.91 0.00 0.00 0.00 179.25 178.80 3gdj h ASN 131 N 0.94 0.85 -0.15 0.00 -0.26 -1.09 -0.80 115.58 115.07 3gdj h ASN 131 Ca 0.22 -0.26 -0.01 0.00 -0.56 0.00 0.00 56.30 55.69 3gdj h ASN 131 Cb 0.23 -0.23 -0.01 0.00 -1.06 0.00 0.00 38.32 37.26 3gdj h ASN 131 CO -0.01 0.97 0.04 0.58 -1.06 0.00 0.00 177.43 177.95 3gdj h VAL 132 N 0.78 1.19 -0.35 2.81 2.07 -1.21 -1.95 116.25 119.58 3gdj h VAL 132 Ca 0.13 -0.59 0.07 0.00 0.82 0.00 0.00 66.70 67.13 3gdj h VAL 132 Cb 0.60 1.29 -0.06 0.00 -1.52 0.00 0.00 31.29 31.60 3gdj h VAL 132 CO 0.04 0.18 -0.03 0.28 0.02 0.00 0.00 177.57 178.06 3gdj h SER 133 N 0.06 -0.20 -0.28 0.57 0.02 -1.01 -0.11 113.55 112.60 3gdj h SER 133 Ca 0.05 0.09 0.06 0.00 -0.84 0.00 0.00 61.79 61.15 3gdj h SER 133 Cb 0.24 0.17 -0.06 0.00 0.14 0.00 0.00 62.40 62.88 3gdj h SER 133 CO -0.00 -0.06 -0.12 0.74 -1.14 0.00 0.00 176.83 176.25 3gdj h THR 134 N 0.06 0.62 -0.48 -2.27 2.02 -1.05 -0.87 112.91 110.94 3gdj h THR 134 Ca 0.17 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.36 3gdj h THR 134 Cb 0.25 0.62 -0.02 0.00 -1.74 0.00 0.00 68.15 67.25 3gdj h THR 134 CO -0.31 0.00 0.31 0.58 0.37 0.00 0.00 175.52 176.47 3gdj h VAL 135 N -0.07 1.13 0.00 3.16 2.07 -0.94 -1.53 116.25 120.07 3gdj h VAL 135 Ca 0.14 -0.24 -0.03 0.00 0.82 0.00 0.00 66.70 67.39 3gdj h VAL 135 Cb 0.29 0.43 -0.00 0.00 -1.52 0.00 0.00 31.29 30.48 3gdj h VAL 135 CO -0.33 0.12 -0.14 -0.07 0.02 0.00 0.00 177.57 177.18 3gdj h LEU 136 N 0.65 0.00 -1.14 2.57 3.38 -0.62 -2.43 115.31 117.73 3gdj h LEU 136 Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.15 3gdj h LEU 136 Cb -0.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.69 3gdj h LEU 136 CO -0.04 0.14 -0.17 0.35 0.09 0.00 0.00 178.44 178.81 3gdj n THR 137 N -3.40 0.00 0.23 0.22 -2.24 -0.37 -4.46 114.28 104.27 3gdj n THR 137 Ca -0.01 -0.29 0.10 0.00 -2.27 0.00 0.00 64.05 61.58 3gdj n THR 137 Cb 0.33 0.94 0.56 0.00 -2.10 0.00 0.00 70.33 70.05 3gdj n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 3gdj h SER 138 N 2.77 0.00 0.29 3.42 4.64 -0.76 -2.40 113.55 121.51 3gdj h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3gdj h SER 138 Cb 0.70 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.79 3gdj h SER 138 CO 0.00 0.21 0.00 0.29 -0.87 0.00 0.00 176.83 176.46 3gdj n LYS 139 N -3.59 0.55 0.06 4.77 4.01 -1.26 -1.18 118.16 121.51 3gdj n LYS 139 Ca -0.01 0.03 0.13 0.00 -0.51 0.00 0.00 58.31 57.95 3gdj n LYS 139 Cb 0.35 -1.50 0.42 0.00 -0.51 0.00 0.00 35.03 33.79 3gdj n LYS 139 CO 0.00 0.00 0.00 0.66 -1.11 0.00 0.00 177.40 176.95 3gdj n TYR 140 N -1.17 0.49 0.12 2.13 4.01 -0.90 -4.93 117.16 116.90 3gdj n TYR 140 Ca 0.15 0.14 0.01 0.00 -0.16 0.00 0.00 57.90 58.05 3gdj n TYR 140 Cb 0.16 -0.70 0.01 0.00 -0.31 0.00 0.00 39.34 38.51 3gdj n TYR 140 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94