#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 3.92 0.83 1.34 1.02 -1.26 -5.12 118.68 119.41 3gdj s LEU 2 Ca 0.00 -0.15 -0.11 0.00 0.02 0.00 0.00 54.13 53.89 3gdj s LEU 2 Cb 0.00 -2.48 0.09 0.00 0.02 0.00 0.00 46.19 43.82 3gdj s LEU 2 CO 0.00 -0.02 1.09 -0.44 0.02 0.00 0.00 176.35 177.01 3gdj s SER 3 N -3.67 4.19 0.17 2.29 0.01 -1.26 -4.72 113.70 110.71 3gdj s SER 3 Ca 0.33 1.38 -0.24 0.00 1.31 0.00 0.00 55.95 58.72 3gdj s SER 3 Cb -0.09 -2.10 -0.08 0.00 0.21 0.00 0.00 66.02 63.97 3gdj s SER 3 CO 0.25 -2.17 0.76 -0.44 0.41 0.00 0.00 173.24 172.06 3gdj s SER 4 N -3.74 7.34 0.00 2.44 0.01 -1.26 0.92 113.70 119.40 3gdj s SER 4 Ca 0.62 1.60 0.00 0.00 1.31 0.00 0.00 55.95 59.48 3gdj s SER 4 Cb -0.16 -2.48 0.00 0.00 0.21 0.00 0.00 66.02 63.59 3gdj s SER 4 CO 0.55 0.19 0.00 1.17 0.41 0.00 0.00 173.24 175.56 3gdj n LYS 5 N 1.50 0.00 0.00 12.44 4.81 -1.26 -4.73 118.16 130.91 3gdj n LYS 5 Ca -0.06 0.43 0.00 0.00 -0.87 0.00 0.00 58.31 57.82 3gdj n LYS 5 Cb 0.49 -3.59 0.00 0.00 0.02 0.00 0.00 35.03 31.95 3gdj n LYS 5 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 3gdj n ASP 6 N 1.81 0.00 0.09 3.14 -0.08 -1.19 -4.59 116.55 115.72 3gdj n ASP 6 Ca 0.00 0.00 0.01 0.00 -1.51 0.00 0.00 54.79 53.29 3gdj n ASP 6 Cb 0.02 0.00 0.35 0.00 2.34 0.00 0.00 41.12 43.83 3gdj n ASP 6 CO 0.00 0.00 0.00 0.50 0.12 0.00 0.00 177.20 177.82 3gdj h LYS 7 N 0.00 0.31 -0.02 -0.67 3.64 0.25 -2.75 116.57 117.33 3gdj h LYS 7 Ca 0.00 -0.08 -0.04 0.00 -1.27 0.00 0.00 60.65 59.26 3gdj h LYS 7 Cb 0.00 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 31.78 3gdj h LYS 7 CO 0.00 0.44 -0.15 1.15 -2.27 0.00 0.00 179.45 178.62 3gdj h THR 8 N 0.29 1.51 -0.42 1.00 2.02 -1.86 -3.19 112.91 112.27 3gdj h THR 8 Ca 0.06 -1.73 0.04 0.00 0.77 0.00 0.00 66.41 65.54 3gdj h THR 8 Cb 0.41 2.59 -0.02 0.00 -1.74 0.00 0.00 68.15 69.38 3gdj h THR 8 CO 0.02 0.47 0.28 0.78 0.37 0.00 0.00 175.52 177.45 3gdj h ASN 9 N -0.49 0.37 0.61 4.18 2.35 -1.79 -1.02 115.58 119.79 3gdj h ASN 9 Ca -0.01 -0.00 -0.03 0.00 -0.55 0.00 0.00 56.30 55.70 3gdj h ASN 9 Cb 0.85 -0.08 0.01 0.00 0.05 0.00 0.00 38.32 39.14 3gdj h ASN 9 CO 0.03 0.25 -0.29 0.58 -1.65 0.00 0.00 177.43 176.35 3gdj h VAL 10 N 0.42 0.33 -0.86 2.81 2.07 -1.58 -2.10 116.25 117.35 3gdj h VAL 10 Ca 0.17 -0.21 -0.03 0.00 0.82 0.00 0.00 66.70 67.46 3gdj h VAL 10 Cb 0.16 0.40 -0.04 0.00 -1.52 0.00 0.00 31.29 30.30 3gdj h VAL 10 CO -0.04 0.03 0.42 0.11 0.02 0.00 0.00 177.57 178.11 3gdj h LYS 11 N -0.97 1.23 0.42 1.57 1.57 -1.44 -1.77 116.57 117.18 3gdj h LYS 11 Ca -0.08 -0.17 -0.02 0.00 -1.87 0.00 0.00 60.65 58.50 3gdj h LYS 11 Cb 0.67 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.76 3gdj h LYS 11 CO 0.14 0.93 -0.20 1.79 -0.57 0.00 0.00 179.45 181.54 3gdj h THR 12 N 1.22 0.59 -0.99 -0.16 1.35 -1.29 -2.81 112.91 110.82 3gdj h THR 12 Ca 0.30 -0.08 0.16 0.00 -0.55 0.00 0.00 66.41 66.23 3gdj h THR 12 Cb 0.10 0.63 -0.10 0.00 -1.73 0.00 0.00 68.15 67.05 3gdj h THR 12 CO -0.04 0.02 0.60 0.00 -0.25 0.00 0.00 175.52 175.85 3gdj h ALA 13 N -0.05 1.57 0.00 6.62 0.00 -1.05 0.44 119.26 126.78 3gdj h ALA 13 Ca -0.06 0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 3gdj h ALA 13 Cb 0.46 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 3gdj h ALA 13 CO 0.10 0.04 -0.11 0.74 0.00 0.00 0.00 179.25 180.02 3gdj h PHE 14 N 0.83 0.00 0.21 0.00 -1.00 -1.32 0.74 116.94 116.40 3gdj h PHE 14 Ca 0.54 0.00 -0.30 0.00 2.81 0.00 0.00 57.97 61.02 3gdj h PHE 14 Cb 0.73 0.00 0.03 0.00 3.61 0.00 0.00 35.95 40.32 3gdj h PHE 14 CO -0.01 0.11 -1.35 0.78 -1.61 0.00 0.00 178.31 176.23 3gdj h GLY 15 N 2.24 0.52 2.00 -1.45 0.00 -0.32 0.34 103.07 106.39 3gdj h GLY 15 Ca -0.00 -1.33 -0.04 0.00 0.00 0.00 0.00 47.33 45.96 3gdj h GLY 15 CO 0.01 1.16 -0.21 0.50 0.00 0.00 0.00 176.54 178.01 3gdj h LYS 16 N -0.01 0.00 -0.00 4.80 1.57 -0.04 -1.80 116.57 121.09 3gdj h LYS 16 Ca -0.24 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.51 3gdj h LYS 16 Cb 2.01 0.00 0.00 0.00 0.08 0.00 0.00 32.23 34.33 3gdj h LYS 16 CO 0.22 0.21 -0.11 0.82 -0.57 0.00 0.00 179.45 180.02 3gdj h ILE 17 N 0.00 1.58 0.00 1.86 2.04 0.44 -3.50 117.51 119.92 3gdj h ILE 17 Ca -0.00 -1.86 0.00 0.00 1.00 0.00 0.00 64.86 64.00 3gdj h ILE 17 Cb 0.56 2.79 0.00 0.00 -0.74 0.00 0.00 36.82 39.43 3gdj h ILE 17 CO 0.03 0.50 0.00 0.61 0.00 0.00 0.00 178.15 179.28 3gdj n GLY 18 N 1.00 1.12 1.44 5.37 0.00 0.12 -3.35 105.19 110.89 3gdj n GLY 18 Ca -0.09 -0.76 -0.06 0.00 0.00 0.00 0.00 46.02 45.10 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 2.84 0.33 -0.02 0.00 -1.26 -3.92 105.19 103.16 3gdj n GLY 19 Ca 0.00 -0.48 0.13 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 -0.08 0.05 -0.11 1.61 -0.00 -1.21 -4.30 115.22 111.18 3gdj n HIS 20 Ca 0.23 -0.03 0.02 0.00 -0.00 0.00 0.00 57.72 57.95 3gdj n HIS 20 Cb 0.93 0.00 0.33 0.00 -0.00 0.00 0.00 29.99 31.26 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 4.10 1.58 -0.27 -1.41 0.00 -1.85 0.41 119.26 121.82 3gdj h ALA 21 Ca 0.00 -0.05 -0.09 0.00 0.00 0.00 0.00 54.91 54.78 3gdj h ALA 21 Cb 0.32 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 3gdj h ALA 21 CO 0.00 0.39 -0.21 0.00 0.00 0.00 0.00 179.25 179.42 3gdj h ALA 22 N 1.63 1.13 0.20 0.00 0.00 -1.80 0.56 119.26 120.98 3gdj h ALA 22 Ca 0.21 -0.32 -0.32 0.00 0.00 0.00 0.00 54.91 54.47 3gdj h ALA 22 Cb -0.08 -0.13 0.03 0.00 0.00 0.00 0.00 17.79 17.62 3gdj h ALA 22 CO -0.04 0.54 -1.39 0.93 0.00 0.00 0.00 179.25 179.29 3gdj h GLU 23 N 0.45 0.55 -0.02 0.00 5.08 -1.62 -3.11 114.58 115.91 3gdj h GLU 23 Ca 0.07 -0.86 -0.13 0.00 -1.00 0.00 0.00 59.36 57.44 3gdj h GLU 23 Cb 0.62 0.31 -0.02 0.00 0.50 0.00 0.00 28.75 30.16 3gdj h GLU 23 CO 0.04 1.40 -0.58 1.88 -1.00 0.00 0.00 179.01 180.76 3gdj h TYR 24 N 0.18 0.08 0.32 4.33 0.99 -0.92 -2.26 116.97 119.69 3gdj h TYR 24 Ca -0.23 -0.03 -0.00 0.00 2.00 0.00 0.00 58.73 60.47 3gdj h TYR 24 Cb 2.07 -0.01 -0.01 0.00 1.00 0.00 0.00 36.73 39.78 3gdj h TYR 24 CO 0.12 0.63 -0.26 0.78 -0.00 0.00 0.00 178.16 179.43 3gdj h GLY 25 N 1.67 -0.61 1.06 3.88 0.00 -0.94 -1.12 103.07 107.01 3gdj h GLY 25 Ca -0.01 0.29 -0.10 0.00 0.00 0.00 0.00 47.33 47.52 3gdj h GLY 25 CO 0.08 -0.24 -0.02 0.00 0.00 0.00 0.00 176.54 176.36 3gdj h ALA 26 N 0.02 0.76 -0.50 3.60 0.00 -1.46 -1.96 119.26 119.73 3gdj h ALA 26 Ca -0.02 -0.31 -0.01 0.00 0.00 0.00 0.00 54.91 54.57 3gdj h ALA 26 Cb 0.51 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 3gdj h ALA 26 CO -0.02 0.61 0.29 1.49 0.00 0.00 0.00 179.25 181.62 3gdj h GLU 27 N 0.90 0.68 -0.63 0.00 4.81 -1.42 -2.04 114.58 116.89 3gdj h GLU 27 Ca 0.16 -0.07 -0.02 0.00 -0.13 0.00 0.00 59.36 59.30 3gdj h GLU 27 Cb 0.57 -0.14 -0.03 0.00 0.63 0.00 0.00 28.75 29.78 3gdj h GLU 27 CO 0.03 0.52 0.33 0.00 -0.73 0.00 0.00 179.01 179.16 3gdj h ALA 28 N 1.13 0.81 -0.06 2.92 0.00 -1.06 0.40 119.26 123.40 3gdj h ALA 28 Ca 0.18 -0.12 0.04 0.00 0.00 0.00 0.00 54.91 55.01 3gdj h ALA 28 Cb 0.02 -0.25 -0.05 0.00 0.00 0.00 0.00 17.79 17.51 3gdj h ALA 28 CO -0.03 0.34 -0.29 -0.07 0.00 0.00 0.00 179.25 179.20 3gdj h LEU 29 N 0.86 -0.87 -0.65 0.00 3.38 -1.24 0.19 115.31 116.97 3gdj h LEU 29 Ca 0.22 0.12 0.01 0.00 0.09 0.00 0.00 57.88 58.32 3gdj h LEU 29 Cb 0.07 0.36 -0.03 0.00 0.09 0.00 0.00 40.66 41.15 3gdj h LEU 29 CO -0.03 -0.35 0.43 -0.08 0.09 0.00 0.00 178.44 178.50 3gdj h GLU 30 N -0.40 0.85 -0.89 1.13 4.81 -1.09 1.00 114.58 119.98 3gdj h GLU 30 Ca 0.08 -0.05 0.07 0.00 -0.13 0.00 0.00 59.36 59.33 3gdj h GLU 30 Cb 0.52 -0.19 -0.07 0.00 0.63 0.00 0.00 28.75 29.64 3gdj h GLU 30 CO -0.28 0.56 0.55 0.00 -0.73 0.00 0.00 179.01 179.11 3gdj h ARG 31 N 0.87 0.95 -0.25 1.92 3.08 -0.60 -1.42 114.38 118.93 3gdj h ARG 31 Ca 0.24 -0.06 -0.03 0.00 0.07 0.00 0.00 59.98 60.20 3gdj h ARG 31 Cb -0.09 -0.21 -0.01 0.00 0.08 0.00 0.00 29.97 29.73 3gdj h ARG 31 CO -0.06 0.63 0.05 1.98 -1.07 0.00 0.00 179.97 181.50 3gdj h MET 32 N 0.98 0.41 -0.76 0.04 4.05 0.29 0.74 114.93 120.68 3gdj h MET 32 Ca 0.40 -0.11 -0.05 0.00 -0.28 0.00 0.00 59.70 59.67 3gdj h MET 32 Cb 0.23 -0.05 -0.03 0.00 -0.80 0.00 0.00 31.60 30.95 3gdj h MET 32 CO -0.19 0.53 0.30 0.74 0.23 0.00 0.00 176.91 178.51 3gdj h PHE 33 N 0.23 1.16 0.12 1.39 0.04 -0.57 0.77 116.94 120.08 3gdj h PHE 33 Ca 0.08 -0.09 -0.25 0.00 2.80 0.00 0.00 57.97 60.51 3gdj h PHE 33 Cb 0.32 -0.35 0.03 0.00 2.20 0.00 0.00 35.95 38.14 3gdj h PHE 33 CO 0.02 0.88 -1.06 -0.07 -0.60 0.00 0.00 178.31 177.48 3gdj h LEU 34 N 1.11 0.71 -0.39 1.54 3.38 -1.29 -3.15 115.31 117.22 3gdj h LEU 34 Ca 0.25 -0.86 -0.15 0.00 0.09 0.00 0.00 57.88 57.21 3gdj h LEU 34 Cb 0.22 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 3gdj h LEU 34 CO -0.02 1.51 -0.73 1.23 0.09 0.00 0.00 178.44 180.51 3gdj h GLY 35 N 0.02 0.00 -6.35 0.83 0.00 -0.76 -3.38 103.07 93.43 3gdj h GLY 35 Ca -0.17 0.00 -0.59 0.00 0.00 0.00 0.00 47.33 46.58 3gdj h GLY 35 CO 0.20 0.00 -0.94 0.69 0.00 0.00 0.00 176.54 176.49 3gdj n PHE 36 N -3.52 -0.09 0.23 5.60 3.72 0.25 -5.02 117.46 118.63 3gdj n PHE 36 Ca -0.00 -3.52 0.18 0.00 -0.05 0.00 0.00 57.45 54.05 3gdj n PHE 36 Cb 0.75 -0.02 0.84 0.00 -0.94 0.00 0.00 39.48 40.11 3gdj n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 3gdj h PRO 37 N 5.15 0.00 -0.68 -1.08 0.11 -1.73 -0.47 132.00 133.29 3gdj h PRO 37 Ca 0.21 0.00 0.11 0.00 0.11 0.00 0.00 66.00 66.43 3gdj h PRO 37 Cb 0.87 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 31.94 3gdj h PRO 37 CO 0.46 0.00 0.46 1.79 -0.21 0.00 0.00 178.00 180.49 3gdj h THR 38 N 0.00 0.88 0.00 -1.15 1.35 -1.91 -2.57 112.91 109.51 3gdj h THR 38 Ca 0.08 -0.16 0.00 0.00 -0.55 0.00 0.00 66.41 65.78 3gdj h THR 38 Cb 0.65 0.36 0.00 0.00 -1.73 0.00 0.00 68.15 67.43 3gdj h THR 38 CO -0.00 0.09 0.00 0.71 -0.25 0.00 0.00 175.52 176.07 3gdj h THR 39 N 0.47 0.00 0.00 6.82 1.35 -1.38 -2.95 112.91 117.22 3gdj h THR 39 Ca 0.32 -0.29 -0.06 0.00 -0.55 0.00 0.00 66.41 65.84 3gdj h THR 39 Cb 0.61 1.16 -0.01 0.00 -1.73 0.00 0.00 68.15 68.19 3gdj h THR 39 CO -0.10 0.00 -0.29 0.11 -0.25 0.00 0.00 175.52 174.99 3gdj h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.64 -3.17 116.57 118.05 3gdj h LYS 40 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3gdj h LYS 40 Cb 0.32 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.63 3gdj h LYS 40 CO 0.00 0.29 0.00 0.25 -0.57 0.00 0.00 179.45 179.42 3gdj n THR 41 N -3.59 1.16 0.95 -0.16 -2.24 -1.11 -1.48 114.28 107.81 3gdj n THR 41 Ca -0.01 0.35 0.13 0.00 -2.27 0.00 0.00 64.05 62.25 3gdj n THR 41 Cb 0.42 -1.23 0.44 0.00 -2.10 0.00 0.00 70.33 67.87 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 -1.78 0.09 -2.63 4.78 4.02 -1.20 -4.24 117.16 116.20 3gdj n TYR 42 Ca 0.02 0.02 -0.19 0.00 -0.01 0.00 0.00 57.90 57.75 3gdj n TYR 42 Cb 0.14 -0.44 0.01 0.00 -0.02 0.00 0.00 39.34 39.02 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 -1.58 2.30 0.46 -0.72 3.01 -0.55 -4.84 117.46 115.54 3gdj n PHE 43 Ca 0.06 -3.09 0.12 0.00 1.01 0.00 0.00 57.45 55.55 3gdj n PHE 43 Cb 0.35 -0.26 0.46 0.00 -0.01 0.00 0.00 39.48 40.03 3gdj n PHE 43 CO 0.00 0.00 0.00 -0.35 1.01 0.00 0.00 176.76 177.42 3gdj n PRO 44 N -0.24 0.19 0.11 -1.08 -0.04 -1.25 -2.59 135.00 130.10 3gdj n PRO 44 Ca 0.25 0.36 0.12 0.00 -0.04 0.00 0.00 63.50 64.19 3gdj n PRO 44 Cb 0.71 -1.82 0.14 0.00 -0.04 0.00 0.00 33.50 32.50 3gdj n PRO 44 CO 0.00 0.00 0.00 1.12 -0.04 0.00 0.00 175.50 176.58 3gdj h HIS 45 N 0.00 0.00 -2.74 0.54 2.07 -1.93 -3.46 115.15 109.63 3gdj h HIS 45 Ca 0.00 0.00 -0.65 0.00 -2.85 0.00 0.00 60.37 56.87 3gdj h HIS 45 Cb 0.43 0.00 -0.06 0.00 2.57 0.00 0.00 27.41 30.34 3gdj h HIS 45 CO 0.00 0.00 -0.44 -0.06 -3.07 0.00 0.00 177.93 174.36 3gdj s PHE 46 N -3.23 3.60 -0.11 6.12 0.40 -1.07 -5.07 117.98 118.62 3gdj s PHE 46 Ca 0.05 0.55 -0.30 0.00 -0.60 0.00 0.00 56.93 56.63 3gdj s PHE 46 Cb 0.10 -1.96 -0.03 0.00 0.51 0.00 0.00 43.02 41.65 3gdj s PHE 46 CO 0.72 0.70 1.27 0.34 0.70 0.00 0.00 175.22 178.94 3gdj s ASP 47 N -1.28 6.96 0.00 1.36 2.15 -1.26 -4.92 116.67 119.68 3gdj s ASP 47 Ca 0.20 1.79 0.23 0.00 0.43 0.00 0.00 52.55 55.20 3gdj s ASP 47 Cb -0.13 -2.55 0.20 0.00 -0.30 0.00 0.00 42.92 40.15 3gdj s ASP 47 CO 0.09 -0.70 1.24 0.18 -0.17 0.00 0.00 175.17 175.81 3gdj n LEU 48 N 6.01 2.96 -4.71 -1.34 4.77 -1.26 -4.07 117.00 119.36 3gdj n LEU 48 Ca 0.13 -1.05 -0.33 0.00 -0.03 0.00 0.00 56.01 54.73 3gdj n LEU 48 Cb 0.45 -0.02 0.11 0.00 -2.33 0.00 0.00 43.42 41.63 3gdj n LEU 48 CO 0.56 0.51 0.76 -0.94 -1.33 0.00 0.00 177.39 176.96 3gdj s SER 49 N -1.87 3.89 0.08 -1.43 1.04 -1.26 -4.89 113.70 109.26 3gdj s SER 49 Ca 0.28 2.28 -0.33 0.00 0.48 0.00 0.00 55.95 58.66 3gdj s SER 49 Cb 0.19 -2.58 -0.12 0.00 0.10 0.00 0.00 66.02 63.62 3gdj s SER 49 CO 0.29 -2.46 1.77 1.57 0.98 0.00 0.00 173.24 175.39 3gdj n HIS 50 N -3.15 2.44 -1.01 5.02 -0.00 -1.26 -2.26 115.22 115.01 3gdj n HIS 50 Ca 0.13 0.02 -0.00 0.00 0.46 0.00 0.00 57.72 58.33 3gdj n HIS 50 Cb 0.51 -2.66 -0.00 0.00 -0.12 0.00 0.00 29.99 27.72 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 4.02 0.45 3.73 1.57 0.00 -1.26 -5.02 105.19 108.68 3gdj n GLY 51 Ca 0.19 -0.09 -0.38 0.00 0.00 0.00 0.00 46.02 45.75 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 0.03 2.32 -0.36 1.61 3.41 -0.96 -4.85 113.62 114.82 3gdj n SER 52 Ca -0.00 0.89 0.09 0.00 -0.26 0.00 0.00 58.87 59.58 3gdj n SER 52 Cb 0.06 -1.56 0.26 0.00 -0.26 0.00 0.00 64.21 62.71 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 0.89 1.57 -0.17 7.33 0.00 -1.92 -1.93 119.26 125.02 3gdj h ALA 53 Ca -0.51 0.04 -0.18 0.00 0.00 0.00 0.00 54.91 54.26 3gdj h ALA 53 Cb 1.33 -0.18 0.01 0.00 0.00 0.00 0.00 17.79 18.95 3gdj h ALA 53 CO 0.55 0.15 -0.60 1.96 0.00 0.00 0.00 179.25 181.30 3gdj h GLN 54 N 0.93 0.71 -0.49 0.00 4.20 -1.91 -1.55 115.11 117.01 3gdj h GLN 54 Ca 0.52 -0.54 -0.11 0.00 0.06 0.00 0.00 58.65 58.59 3gdj h GLN 54 Cb 0.60 0.10 -0.02 0.00 0.30 0.00 0.00 27.48 28.46 3gdj h GLN 54 CO -0.30 1.16 -0.12 0.28 -0.67 0.00 0.00 178.83 179.18 3gdj h VAL 55 N 0.42 1.26 -0.05 -0.54 2.07 -1.67 -0.30 116.25 117.44 3gdj h VAL 55 Ca -0.03 -1.24 0.00 0.00 0.82 0.00 0.00 66.70 66.25 3gdj h VAL 55 Cb 1.23 1.02 -0.00 0.00 -1.52 0.00 0.00 31.29 32.02 3gdj h VAL 55 CO 0.13 0.43 0.03 0.11 0.02 0.00 0.00 177.57 178.29 3gdj h LYS 56 N 0.81 0.06 -0.32 1.57 1.57 -1.29 0.10 116.57 119.07 3gdj h LYS 56 Ca 0.13 -0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.88 3gdj h LYS 56 Cb 0.65 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.94 3gdj h LYS 56 CO 0.05 0.05 0.09 0.00 -0.57 0.00 0.00 179.45 179.06 3gdj h ALA 57 N 1.01 0.42 -0.43 3.86 0.00 -1.19 -2.14 119.26 120.80 3gdj h ALA 57 Ca 0.02 -0.17 -0.10 0.00 0.00 0.00 0.00 54.91 54.66 3gdj h ALA 57 Cb -0.00 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 3gdj h ALA 57 CO -0.00 0.08 -0.15 1.25 0.00 0.00 0.00 179.25 180.42 3gdj h HIS 58 N 0.36 0.89 -0.62 0.00 -0.00 -0.98 -2.30 115.15 112.50 3gdj h HIS 58 Ca 0.10 -0.18 0.08 0.00 -0.00 0.00 0.00 60.37 60.37 3gdj h HIS 58 Cb 0.28 -0.22 -0.04 0.00 -0.00 0.00 0.00 27.41 27.42 3gdj h HIS 58 CO 0.01 0.90 0.41 0.78 -0.00 0.00 0.00 177.93 180.04 3gdj h GLY 59 N 0.97 0.72 1.19 5.26 0.00 -0.70 -1.20 103.07 109.32 3gdj h GLY 59 Ca 0.11 -0.22 -0.16 0.00 0.00 0.00 0.00 47.33 47.06 3gdj h GLY 59 CO 0.05 0.15 -0.41 1.70 0.00 0.00 0.00 176.54 178.04 3gdj h LYS 60 N 0.55 0.88 -0.61 4.80 3.64 -0.87 -0.79 116.57 124.16 3gdj h LYS 60 Ca 0.28 -0.47 -0.06 0.00 -1.27 0.00 0.00 60.65 59.13 3gdj h LYS 60 Cb 0.38 0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.19 3gdj h LYS 60 CO -0.08 1.12 0.16 0.87 -2.27 0.00 0.00 179.45 179.24 3gdj h LYS 61 N 0.71 0.95 -0.17 1.90 1.57 -0.85 -0.82 116.57 119.86 3gdj h LYS 61 Ca 0.05 -0.20 -0.17 0.00 -1.87 0.00 0.00 60.65 58.46 3gdj h LYS 61 Cb 0.99 -0.14 0.01 0.00 0.08 0.00 0.00 32.23 33.17 3gdj h LYS 61 CO 0.10 0.84 -0.57 0.28 -0.57 0.00 0.00 179.45 179.53 3gdj h VAL 62 N 0.91 1.31 -0.61 0.50 2.07 -1.17 -2.53 116.25 116.74 3gdj h VAL 62 Ca 0.20 -1.80 -0.03 0.00 0.82 0.00 0.00 66.70 65.88 3gdj h VAL 62 Cb 0.31 1.95 -0.03 0.00 -1.52 0.00 0.00 31.29 32.01 3gdj h VAL 62 CO -0.00 0.56 0.25 1.23 0.02 0.00 0.00 177.57 179.63 3gdj h GLY 63 N 0.38 0.98 0.95 2.17 0.00 -1.08 -2.59 103.07 103.89 3gdj h GLY 63 Ca -0.02 -0.53 -0.04 0.00 0.00 0.00 0.00 47.33 46.74 3gdj h GLY 63 CO 0.12 0.50 0.12 -0.55 0.00 0.00 0.00 176.54 176.74 3gdj h ASP 64 N 0.85 0.65 -0.45 0.19 3.32 -1.20 -2.28 116.42 117.50 3gdj h ASP 64 Ca 0.20 -0.22 0.06 0.00 0.02 0.00 0.00 57.03 57.10 3gdj h ASP 64 Cb 0.20 -0.17 -0.05 0.00 0.22 0.00 0.00 39.33 39.52 3gdj h ASP 64 CO -0.02 0.70 0.14 0.00 -1.72 0.00 0.00 179.24 178.34 3gdj h ALA 65 N 0.98 0.53 -0.40 3.45 0.00 -1.39 -1.15 119.26 121.28 3gdj h ALA 65 Ca 0.14 0.07 -0.04 0.00 0.00 0.00 0.00 54.91 55.08 3gdj h ALA 65 Cb 0.29 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 3gdj h ALA 65 CO -0.00 -0.26 0.07 -0.07 0.00 0.00 0.00 179.25 178.99 3gdj h LEU 66 N 0.30 0.56 -0.22 0.00 3.38 -1.38 0.14 115.31 118.10 3gdj h LEU 66 Ca 0.22 -0.09 -0.03 0.00 0.09 0.00 0.00 57.88 58.07 3gdj h LEU 66 Cb 0.24 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 3gdj h LEU 66 CO -0.24 0.58 0.02 0.74 0.09 0.00 0.00 178.44 179.64 3gdj h THR 67 N 0.59 1.24 -0.64 0.22 2.02 -0.90 -1.00 112.91 114.42 3gdj h THR 67 Ca 0.13 -0.79 -0.04 0.00 0.77 0.00 0.00 66.41 66.48 3gdj h THR 67 Cb 0.27 1.34 -0.03 0.00 -1.74 0.00 0.00 68.15 67.99 3gdj h THR 67 CO 0.00 0.25 0.25 0.50 0.37 0.00 0.00 175.52 176.88 3gdj h LYS 68 N 0.15 0.95 -0.38 6.66 3.64 -0.95 -2.57 116.57 124.07 3gdj h LYS 68 Ca 0.06 -0.16 -0.05 0.00 -1.27 0.00 0.00 60.65 59.23 3gdj h LYS 68 Cb 0.34 -0.16 -0.02 0.00 -0.41 0.00 0.00 32.23 31.99 3gdj h LYS 68 CO 0.01 0.78 0.02 0.00 -2.27 0.00 0.00 179.45 177.99 3gdj h ALA 69 N 1.34 1.32 0.00 5.00 0.00 -0.70 -3.05 119.26 123.17 3gdj h ALA 69 Ca 0.22 -0.21 -0.07 0.00 0.00 0.00 0.00 54.91 54.85 3gdj h ALA 69 Cb 0.20 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3gdj h ALA 69 CO -0.02 0.47 -0.35 0.00 0.00 0.00 0.00 179.25 179.35 3gdj h ALA 70 N 1.46 1.34 -0.68 0.00 0.00 -0.77 -2.26 119.26 118.35 3gdj h ALA 70 Ca 0.12 -0.32 -0.30 0.00 0.00 0.00 0.00 54.91 54.41 3gdj h ALA 70 Cb 0.33 -0.06 -0.18 0.00 0.00 0.00 0.00 17.79 17.89 3gdj h ALA 70 CO 0.01 0.44 0.29 -0.40 0.00 0.00 0.00 179.25 179.58 3gdj n ASP 71 N -4.00 3.58 -2.83 0.00 5.68 -1.17 -4.32 116.55 113.49 3gdj n ASP 71 Ca -0.02 -3.54 -0.01 0.00 -0.50 0.00 0.00 54.79 50.73 3gdj n ASP 71 Cb 0.40 -0.73 0.05 0.00 -1.14 0.00 0.00 41.12 39.70 3gdj n ASP 71 CO 0.00 0.00 0.00 1.41 -1.33 0.00 0.00 177.20 177.28 3gdj n HIS 72 N -0.88 1.23 0.25 2.11 8.25 -0.85 -4.96 115.22 120.37 3gdj n HIS 72 Ca 0.44 -2.19 0.13 0.00 -0.26 0.00 0.00 57.72 55.84 3gdj n HIS 72 Cb 1.35 -0.23 0.64 0.00 1.12 0.00 0.00 29.99 32.86 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 2.63 0.00 0.00 2.41 3.38 -1.74 -2.11 115.31 119.87 3gdj h LEU 73 Ca -0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.83 3gdj h LEU 73 Cb 1.26 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.01 3gdj h LEU 73 CO 0.20 0.15 -0.42 0.44 0.09 0.00 0.00 178.44 178.90 3gdj h ASP 74 N 0.00 0.00 -0.74 -0.43 5.19 -1.92 -3.40 116.42 115.11 3gdj h ASP 74 Ca -0.00 -0.06 -0.31 0.00 -0.62 0.00 0.00 57.03 56.04 3gdj h ASP 74 Cb 0.51 0.00 -0.40 0.00 0.18 0.00 0.00 39.33 39.62 3gdj h ASP 74 CO 0.02 0.03 -1.16 0.47 -3.12 0.00 0.00 179.24 175.48 3gdj n ASP 75 N -2.54 1.54 -0.32 6.45 8.00 -0.84 -4.94 116.55 123.91 3gdj n ASP 75 Ca 0.03 -2.41 -0.01 0.00 0.71 0.00 0.00 54.79 53.11 3gdj n ASP 75 Cb 0.49 -0.51 0.11 0.00 -0.02 0.00 0.00 41.12 41.19 3gdj n ASP 75 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 3gdj h LEU 76 N 2.81 0.94 -0.84 0.64 3.38 -1.65 -0.53 115.31 120.06 3gdj h LEU 76 Ca -0.11 -0.01 0.10 0.00 0.09 0.00 0.00 57.88 57.95 3gdj h LEU 76 Cb 1.22 -0.21 -0.07 0.00 0.09 0.00 0.00 40.66 41.69 3gdj h LEU 76 CO 0.36 0.64 0.49 -0.65 0.09 0.00 0.00 178.44 179.37 3gdj h PRO 77 N 1.09 0.79 -0.06 1.13 0.11 -1.92 0.29 132.00 133.44 3gdj h PRO 77 Ca 0.35 -0.05 -0.25 0.00 0.11 0.00 0.00 66.00 66.16 3gdj h PRO 77 Cb 0.00 -0.18 0.02 0.00 0.11 0.00 0.00 31.00 30.95 3gdj h PRO 77 CO -0.12 0.52 -0.93 0.66 -0.21 0.00 0.00 178.00 177.93 3gdj h SER 78 N 0.82 0.89 -0.56 -2.05 4.64 -1.91 -2.43 113.55 112.94 3gdj h SER 78 Ca 0.41 -0.66 -0.09 0.00 -0.47 0.00 0.00 61.79 60.97 3gdj h SER 78 Cb 0.37 -0.27 -0.02 0.00 -0.31 0.00 0.00 62.40 62.17 3gdj h SER 78 CO -0.25 1.46 -0.01 0.00 -0.87 0.00 0.00 176.83 177.16 3gdj h ALA 79 N 0.50 0.76 -0.64 5.18 0.00 -0.68 -3.02 119.26 121.36 3gdj h ALA 79 Ca -0.09 -0.31 -0.28 0.00 0.00 0.00 0.00 54.91 54.23 3gdj h ALA 79 Cb 1.57 -0.21 -0.17 0.00 0.00 0.00 0.00 17.79 18.99 3gdj h ALA 79 CO 0.18 0.60 0.25 1.28 0.00 0.00 0.00 179.25 181.56 3gdj n LEU 80 N -4.23 5.41 0.13 0.00 4.77 0.97 -4.70 117.00 119.36 3gdj n LEU 80 Ca 0.02 -3.52 -0.13 0.00 -0.03 0.00 0.00 56.01 52.35 3gdj n LEU 80 Cb 0.34 -0.72 -0.07 0.00 -2.33 0.00 0.00 43.42 40.65 3gdj n LEU 80 CO 0.44 1.03 0.76 0.77 -1.33 0.00 0.00 177.39 179.06 3gdj h SER 81 N 1.47 -0.41 0.70 -1.43 4.64 -1.29 -2.36 113.55 114.86 3gdj h SER 81 Ca 0.34 0.04 -0.13 0.00 -0.47 0.00 0.00 61.79 61.57 3gdj h SER 81 Cb 2.19 0.14 -0.02 0.00 -0.31 0.00 0.00 62.40 64.40 3gdj h SER 81 CO 0.69 -0.24 -0.61 0.00 -0.87 0.00 0.00 176.83 175.79 3gdj h ALA 82 N 0.44 0.92 -0.11 5.18 0.00 -1.84 -3.01 119.26 120.85 3gdj h ALA 82 Ca -0.00 -0.56 -0.23 0.00 0.00 0.00 0.00 54.91 54.12 3gdj h ALA 82 Cb 0.33 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 18.03 3gdj h ALA 82 CO -0.03 0.77 -0.85 -0.07 0.00 0.00 0.00 179.25 179.06 3gdj h LEU 83 N 0.00 0.92 -0.86 0.00 3.38 -1.89 -2.24 115.31 114.62 3gdj h LEU 83 Ca -0.01 -0.64 0.03 0.00 0.09 0.00 0.00 57.88 57.36 3gdj h LEU 83 Cb 1.13 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 41.55 3gdj h LEU 83 CO 0.08 1.44 0.56 0.77 0.09 0.00 0.00 178.44 181.37 3gdj h SER 84 N 0.49 0.92 -0.32 -0.43 4.64 -1.46 -1.93 113.55 115.47 3gdj h SER 84 Ca -0.07 -0.01 0.02 0.00 -0.47 0.00 0.00 61.79 61.26 3gdj h SER 84 Cb 1.49 -0.21 -0.03 0.00 -0.31 0.00 0.00 62.40 63.34 3gdj h SER 84 CO 0.17 0.64 0.15 0.44 -0.87 0.00 0.00 176.83 177.36 3gdj h ASP 85 N 1.08 0.22 -0.05 4.97 3.32 -1.42 -2.81 116.42 121.73 3gdj h ASP 85 Ca 0.34 0.02 -0.00 0.00 0.02 0.00 0.00 57.03 57.41 3gdj h ASP 85 Cb -0.00 -0.02 -0.00 0.00 0.22 0.00 0.00 39.33 39.52 3gdj h ASP 85 CO -0.11 0.17 0.03 0.25 -1.72 0.00 0.00 179.24 177.85 3gdj h LEU 86 N 0.32 0.07 -1.08 1.55 5.85 -1.04 -0.92 115.31 120.05 3gdj h LEU 86 Ca 0.14 -0.12 -0.10 0.00 0.84 0.00 0.00 57.88 58.64 3gdj h LEU 86 Cb 0.06 -0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.06 3gdj h LEU 86 CO -0.10 0.17 -0.45 0.45 -0.34 0.00 0.00 178.44 178.16 3gdj h HIS 87 N -0.04 0.02 0.00 1.25 3.86 -1.37 -0.41 115.15 118.46 3gdj h HIS 87 Ca 0.02 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.22 3gdj h HIS 87 Cb 0.12 -0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.58 3gdj h HIS 87 CO -0.03 0.46 -0.18 0.00 0.86 0.00 0.00 177.93 179.04 3gdj h ALA 88 N 1.54 0.00 -0.53 2.45 0.00 -1.50 0.19 119.26 121.41 3gdj h ALA 88 Ca -0.00 -0.32 -0.04 0.00 0.00 0.00 0.00 54.91 54.54 3gdj h ALA 88 Cb 0.80 0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.75 3gdj h ALA 88 CO 0.06 0.18 0.16 0.45 0.00 0.00 0.00 179.25 180.10 3gdj h HIS 89 N -0.40 0.86 0.03 0.00 3.86 -1.30 -2.84 115.15 115.36 3gdj h HIS 89 Ca 0.00 -0.09 -0.37 0.00 -1.16 0.00 0.00 60.37 58.75 3gdj h HIS 89 Cb 0.18 -0.25 -0.05 0.00 1.06 0.00 0.00 27.41 28.36 3gdj h HIS 89 CO -0.08 0.74 -2.11 1.17 0.86 0.00 0.00 177.93 178.51 3gdj n LYS 90 N -4.46 0.64 0.02 2.45 4.81 -0.86 -4.61 118.16 116.16 3gdj n LYS 90 Ca 0.02 0.30 0.11 0.00 -0.87 0.00 0.00 58.31 57.87 3gdj n LYS 90 Cb 0.21 -1.61 -0.06 0.00 0.02 0.00 0.00 35.03 33.58 3gdj n LYS 90 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 3gdj n LEU 91 N -3.83 0.49 -3.95 3.14 4.77 -0.22 -4.99 117.00 112.40 3gdj n LEU 91 Ca -0.42 -0.01 -0.25 0.00 -0.03 0.00 0.00 56.01 55.30 3gdj n LEU 91 Cb 0.91 -0.05 -0.02 0.00 -2.33 0.00 0.00 43.42 41.93 3gdj n LEU 91 CO 0.23 0.01 -0.22 0.54 -1.33 0.00 0.00 177.39 176.62 3gdj n ARG 92 N -2.13 -3.34 -2.45 3.23 1.74 -0.74 -4.89 116.66 108.08 3gdj n ARG 92 Ca -0.00 0.41 -0.43 0.00 -0.77 0.00 0.00 57.85 57.06 3gdj n ARG 92 Cb 0.49 -4.56 -0.02 0.00 -1.02 0.00 0.00 32.46 27.34 3gdj n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3gdj s VAL 93 N -3.94 4.31 0.08 1.55 1.01 0.59 -4.98 120.40 119.02 3gdj s VAL 93 Ca 0.02 1.59 -0.35 0.00 0.00 0.00 0.00 61.98 63.25 3gdj s VAL 93 Cb -0.01 -4.03 -0.14 0.00 0.00 0.00 0.00 36.38 32.20 3gdj s VAL 93 CO 0.89 -0.11 1.62 -0.67 0.00 0.00 0.00 175.10 176.83 3gdj n ASP 94 N 6.25 2.92 -0.28 3.32 -0.08 -1.26 -4.81 116.55 122.61 3gdj n ASP 94 Ca 0.13 1.06 0.27 0.00 -1.51 0.00 0.00 54.79 54.74 3gdj n ASP 94 Cb 0.45 -1.37 0.62 0.00 2.34 0.00 0.00 41.12 43.16 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 6.50 0.20 -0.74 -0.67 0.11 -1.99 -1.82 132.00 133.59 3gdj h PRO 95 Ca -0.46 -0.01 0.01 0.00 0.11 0.00 0.00 66.00 65.64 3gdj h PRO 95 Cb 1.27 -0.05 -0.04 0.00 0.11 0.00 0.00 31.00 32.30 3gdj h PRO 95 CO 0.89 0.14 0.49 0.28 -0.21 0.00 0.00 178.00 179.59 3gdj h VAL 96 N 0.21 1.19 -0.41 3.15 2.07 -2.02 -3.02 116.25 117.42 3gdj h VAL 96 Ca 0.53 -0.35 0.12 0.00 0.82 0.00 0.00 66.70 67.82 3gdj h VAL 96 Cb 1.68 0.09 -0.02 0.00 -1.52 0.00 0.00 31.29 31.53 3gdj h VAL 96 CO -0.14 0.18 0.30 0.78 0.02 0.00 0.00 177.57 178.71 3gdj h ASN 97 N 1.01 0.00 -0.17 0.57 2.35 -1.71 -0.56 115.58 117.08 3gdj h ASN 97 Ca 0.27 0.00 -0.06 0.00 -0.55 0.00 0.00 56.30 55.96 3gdj h ASN 97 Cb -0.12 -0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.24 3gdj h ASN 97 CO -0.06 0.00 -0.07 -0.26 -1.65 0.00 0.00 177.43 175.39 3gdj h PHE 98 N 0.00 0.52 -0.28 1.19 0.04 -1.68 -1.58 116.94 115.15 3gdj h PHE 98 Ca 0.20 -0.06 -0.05 0.00 2.80 0.00 0.00 57.97 60.85 3gdj h PHE 98 Cb 0.78 -0.14 -0.02 0.00 2.20 0.00 0.00 35.95 38.78 3gdj h PHE 98 CO -0.00 0.56 -0.06 0.87 -0.60 0.00 0.00 178.31 179.08 3gdj h LYS 99 N 0.46 0.44 0.01 1.51 1.79 -1.23 -1.31 116.57 118.25 3gdj h LYS 99 Ca 0.09 -0.10 -0.16 0.00 -2.18 0.00 0.00 60.65 58.30 3gdj h LYS 99 Cb 0.41 -0.06 0.01 0.00 -1.58 0.00 0.00 32.23 31.01 3gdj h LYS 99 CO 0.02 0.52 -0.63 -0.07 -1.08 0.00 0.00 179.45 178.21 3gdj h LEU 100 N 0.42 0.54 -0.65 2.94 3.38 -1.25 -1.96 115.31 118.73 3gdj h LEU 100 Ca 0.09 -0.77 -0.07 0.00 0.09 0.00 0.00 57.88 57.21 3gdj h LEU 100 Cb 0.37 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 3gdj h LEU 100 CO 0.02 1.24 0.13 0.25 0.09 0.00 0.00 178.44 180.17 3gdj h LEU 101 N -0.11 1.02 -1.07 1.67 5.85 -1.32 -2.06 115.31 119.29 3gdj h LEU 101 Ca -0.08 -0.25 0.05 0.00 0.84 0.00 0.00 57.88 58.43 3gdj h LEU 101 Cb 1.35 -0.27 -0.06 0.00 0.37 0.00 0.00 40.66 42.05 3gdj h LEU 101 CO 0.12 1.01 0.62 0.28 -0.34 0.00 0.00 178.44 180.14 3gdj h SER 102 N 0.99 1.02 -0.45 1.25 0.02 -1.21 -0.26 113.55 114.90 3gdj h SER 102 Ca 0.20 -0.00 -0.08 0.00 -0.84 0.00 0.00 61.79 61.07 3gdj h SER 102 Cb 0.41 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.71 3gdj h SER 102 CO 0.01 0.68 -0.04 -0.74 -1.14 0.00 0.00 176.83 175.60 3gdj h HIS 103 N 1.17 0.90 0.00 3.45 -0.00 -1.15 -2.45 115.15 117.06 3gdj h HIS 103 Ca 0.39 -0.17 -0.10 0.00 -0.00 0.00 0.00 60.37 60.49 3gdj h HIS 103 Cb 0.07 -0.23 -0.01 0.00 -0.00 0.00 0.00 27.41 27.23 3gdj h HIS 103 CO -0.00 0.88 -0.49 0.00 -0.00 0.00 0.00 177.93 178.32 3gdj h LEU 105 N 0.00 0.79 -0.68 0.00 3.38 -0.97 -1.66 115.31 116.16 3gdj h LEU 105 Ca -0.00 -0.34 -0.04 0.00 0.09 0.00 0.00 57.88 57.59 3gdj h LEU 105 Cb 0.86 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.37 3gdj h LEU 105 CO 0.06 0.94 0.29 -0.07 0.09 0.00 0.00 178.44 179.75 3gdj h LEU 106 N 0.62 0.93 -0.49 1.67 3.38 -1.14 -0.39 115.31 119.90 3gdj h LEU 106 Ca 0.12 -0.16 0.03 0.00 0.09 0.00 0.00 57.88 57.95 3gdj h LEU 106 Cb 0.57 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 41.04 3gdj h LEU 106 CO 0.03 0.84 0.27 0.58 0.09 0.00 0.00 178.44 180.25 3gdj h VAL 107 N 0.97 1.01 -0.35 1.22 2.07 -1.35 0.42 116.25 120.24 3gdj h VAL 107 Ca 0.23 -0.18 -0.03 0.00 0.82 0.00 0.00 66.70 67.54 3gdj h VAL 107 Cb 0.19 0.43 -0.02 0.00 -1.52 0.00 0.00 31.29 30.37 3gdj h VAL 107 CO -0.02 0.10 0.12 0.74 0.02 0.00 0.00 177.57 178.52 3gdj h THR 108 N 0.54 1.20 0.25 2.57 2.02 -1.00 -0.54 112.91 117.96 3gdj h THR 108 Ca 0.20 -0.66 -0.01 0.00 0.77 0.00 0.00 66.41 66.71 3gdj h THR 108 Cb 0.06 0.97 0.00 0.00 -1.74 0.00 0.00 68.15 67.45 3gdj h THR 108 CO -0.11 0.23 -0.12 0.58 0.37 0.00 0.00 175.52 176.46 3gdj h VAL 109 N 0.42 0.76 -0.97 3.16 2.07 -0.89 -2.86 116.25 117.94 3gdj h VAL 109 Ca 0.11 -0.06 0.16 0.00 0.82 0.00 0.00 66.70 67.73 3gdj h VAL 109 Cb 0.24 0.80 -0.09 0.00 -1.52 0.00 0.00 31.29 30.72 3gdj h VAL 109 CO -0.00 0.01 0.61 0.00 0.02 0.00 0.00 177.57 178.21 3gdj h ALA 110 N 0.37 1.72 0.00 1.67 0.00 -0.80 0.54 119.26 122.75 3gdj h ALA 110 Ca -0.03 0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3gdj h ALA 110 Cb 0.28 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.94 3gdj h ALA 110 CO 0.06 -0.00 0.00 0.00 0.00 0.00 0.00 179.25 179.30 3gdj h ALA 111 N 1.59 1.00 0.00 0.00 0.00 -0.89 -3.24 119.26 117.72 3gdj h ALA 111 Ca 0.51 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 55.37 3gdj h ALA 111 Cb 0.74 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 3gdj h ALA 111 CO -0.27 0.00 -1.46 0.72 0.00 0.00 0.00 179.25 178.23 3gdj n HIS 112 N -2.87 0.00 -3.40 0.00 8.25 -0.69 -4.82 115.22 111.69 3gdj n HIS 112 Ca 0.01 0.00 -0.26 0.00 -0.26 0.00 0.00 57.72 57.21 3gdj n HIS 112 Cb 0.29 -0.27 -0.08 0.00 1.12 0.00 0.00 29.99 31.05 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 -1.96 1.67 0.20 4.41 8.25 0.10 -4.95 115.22 122.94 3gdj n HIS 113 Ca -0.05 -3.87 0.04 0.00 -0.26 0.00 0.00 57.72 53.58 3gdj n HIS 113 Cb 0.39 -0.40 0.42 0.00 1.12 0.00 0.00 29.99 31.52 3gdj n HIS 113 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 3gdj h PRO 114 N 4.44 0.00 0.00 -0.41 0.11 -1.83 -1.87 132.00 132.44 3gdj h PRO 114 Ca 0.16 0.00 -0.27 0.00 0.11 0.00 0.00 66.00 65.99 3gdj h PRO 114 Cb 0.78 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 31.84 3gdj h PRO 114 CO 0.64 0.31 -1.68 0.41 -0.21 0.00 0.00 178.00 177.46 3gdj n GLY 115 N -0.60 -1.03 0.07 -0.55 0.00 -1.26 -4.28 105.19 97.54 3gdj n GLY 115 Ca -0.02 -0.06 -0.09 0.00 0.00 0.00 0.00 46.02 45.86 3gdj n GLY 115 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3gdj h ASP 116 N 0.00 0.03 0.00 1.61 3.32 -1.95 -3.40 116.42 116.04 3gdj h ASP 116 Ca -0.27 -0.05 -0.66 0.00 0.02 0.00 0.00 57.03 56.06 3gdj h ASP 116 Cb 1.95 -0.01 -0.00 0.00 0.22 0.00 0.00 39.33 41.49 3gdj h ASP 116 CO 0.07 1.04 3.09 0.33 -1.72 0.00 0.00 179.24 182.05 3gdj n PHE 117 N -3.23 2.83 -1.38 4.55 7.35 -0.71 -4.80 117.46 122.05 3gdj n PHE 117 Ca -0.08 -2.70 -0.31 0.00 -0.76 0.00 0.00 57.45 53.59 3gdj n PHE 117 Cb 1.00 -2.32 0.09 0.00 0.35 0.00 0.00 39.48 38.59 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 3.34 3.41 0.38 -2.13 -4.23 -1.26 -4.71 115.64 110.44 3gdj s THR 118 Ca 0.53 0.46 0.15 0.00 -1.18 0.00 0.00 61.69 61.65 3gdj s THR 118 Cb 0.15 -3.05 0.37 0.00 1.34 0.00 0.00 72.50 71.30 3gdj s THR 118 CO -0.04 -0.60 1.79 -0.65 -0.54 0.00 0.00 174.62 174.59 3gdj h PRO 119 N -1.06 0.46 -0.23 3.99 0.11 -1.99 0.26 132.00 133.54 3gdj h PRO 119 Ca -0.45 -0.03 -0.15 0.00 0.11 0.00 0.00 66.00 65.48 3gdj h PRO 119 Cb 1.24 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.24 3gdj h PRO 119 CO 0.54 0.31 -0.46 0.77 -0.21 0.00 0.00 178.00 178.95 3gdj h SER 120 N 0.48 0.80 0.12 -2.05 0.02 -1.97 -1.52 113.55 109.43 3gdj h SER 120 Ca 0.56 -0.55 -0.01 0.00 -0.84 0.00 0.00 61.79 60.96 3gdj h SER 120 Cb 1.28 -0.23 0.00 0.00 0.14 0.00 0.00 62.40 63.59 3gdj h SER 120 CO -0.28 1.20 -0.06 0.58 -1.14 0.00 0.00 176.83 177.13 3gdj h VAL 121 N 0.44 0.96 -0.75 2.27 2.07 -1.59 -1.81 116.25 117.84 3gdj h VAL 121 Ca 0.01 -0.30 0.11 0.00 0.82 0.00 0.00 66.70 67.33 3gdj h VAL 121 Cb 1.07 1.15 -0.12 0.00 -1.52 0.00 0.00 31.29 31.87 3gdj h VAL 121 CO 0.10 0.07 -0.44 -0.74 0.02 0.00 0.00 177.57 176.59 3gdj h HIS 122 N -0.30 -1.29 -0.68 1.57 6.17 -0.59 -1.52 115.15 118.52 3gdj h HIS 122 Ca -0.02 0.09 0.07 0.00 0.71 0.00 0.00 60.37 61.22 3gdj h HIS 122 Cb 0.24 0.67 -0.06 0.00 2.52 0.00 0.00 27.41 30.78 3gdj h HIS 122 CO -0.03 -0.41 0.37 0.00 0.71 0.00 0.00 177.93 178.58 3gdj h ALA 123 N 0.83 0.92 -0.16 5.26 0.00 -0.82 -1.67 119.26 123.62 3gdj h ALA 123 Ca 0.22 0.02 -0.18 0.00 0.00 0.00 0.00 54.91 54.98 3gdj h ALA 123 Cb 0.55 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.23 3gdj h ALA 123 CO -0.80 0.03 -0.65 0.77 0.00 0.00 0.00 179.25 178.60 3gdj h SER 124 N 0.67 0.69 0.20 0.00 0.02 -0.84 -2.30 113.55 111.99 3gdj h SER 124 Ca 0.31 -0.41 -0.12 0.00 -0.84 0.00 0.00 61.79 60.74 3gdj h SER 124 Cb 0.23 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.55 3gdj h SER 124 CO -0.20 1.16 -0.43 -0.07 -1.14 0.00 0.00 176.83 176.14 3gdj h LEU 125 N 0.44 0.32 0.10 5.07 3.38 -1.02 -0.56 115.31 123.04 3gdj h LEU 125 Ca -0.01 -0.14 -0.01 0.00 0.09 0.00 0.00 57.88 57.81 3gdj h LEU 125 Cb 1.22 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 41.89 3gdj h LEU 125 CO 0.12 0.72 -0.05 -0.78 0.09 0.00 0.00 178.44 178.54 3gdj h ASP 126 N 0.25 -0.12 -0.52 -0.43 3.58 -1.18 -0.59 116.42 117.41 3gdj h ASP 126 Ca 0.02 -0.15 0.02 0.00 0.42 0.00 0.00 57.03 57.34 3gdj h ASP 126 Cb 0.87 0.03 -0.03 0.00 1.72 0.00 0.00 39.33 41.92 3gdj h ASP 126 CO 0.07 0.08 0.35 0.11 -2.88 0.00 0.00 179.24 176.97 3gdj h LYS 127 N -0.31 0.65 -0.05 0.28 1.57 -1.28 0.38 116.57 117.81 3gdj h LYS 127 Ca -0.01 -0.04 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 3gdj h LYS 127 Cb 0.26 -0.15 -0.00 0.00 0.08 0.00 0.00 32.23 32.42 3gdj h LYS 127 CO 0.02 0.43 -0.02 0.35 -0.57 0.00 0.00 179.45 179.66 3gdj h PHE 128 N 0.67 0.11 -0.19 -1.35 3.57 -0.97 -0.26 116.94 118.52 3gdj h PHE 128 Ca 0.20 -0.03 -0.07 0.00 3.53 0.00 0.00 57.97 61.60 3gdj h PHE 128 Cb -0.01 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 38.69 3gdj h PHE 128 CO -0.00 0.49 -0.19 -0.07 -2.23 0.00 0.00 178.31 176.31 3gdj h LEU 129 N -0.30 0.31 -0.01 0.59 3.38 -0.80 -0.72 115.31 117.77 3gdj h LEU 129 Ca 0.01 -0.08 -0.00 0.00 0.09 0.00 0.00 57.88 57.90 3gdj h LEU 129 Cb 0.46 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.12 3gdj h LEU 129 CO 0.01 0.52 0.00 0.00 0.09 0.00 0.00 178.44 179.06 3gdj h ALA 130 N 1.51 0.01 -0.51 1.53 0.00 -0.17 -0.09 119.26 121.55 3gdj h ALA 130 Ca 0.05 -0.08 0.04 0.00 0.00 0.00 0.00 54.91 54.92 3gdj h ALA 130 Cb 0.51 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.26 3gdj h ALA 130 CO 0.03 -0.41 0.27 -0.91 0.00 0.00 0.00 179.25 178.24 3gdj h ASN 131 N -0.15 0.41 -0.07 0.00 2.35 -0.78 -0.51 115.58 116.82 3gdj h ASN 131 Ca 0.00 0.02 0.03 0.00 -0.55 0.00 0.00 56.30 55.80 3gdj h ASN 131 Cb 0.16 -0.06 -0.03 0.00 0.05 0.00 0.00 38.32 38.44 3gdj h ASN 131 CO -0.00 0.28 -0.12 0.58 -1.65 0.00 0.00 177.43 176.52 3gdj h VAL 132 N 0.53 0.68 -1.01 2.81 2.07 -1.05 -2.14 116.25 118.15 3gdj h VAL 132 Ca 0.22 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.77 3gdj h VAL 132 Cb 0.10 0.68 -0.06 0.00 -1.52 0.00 0.00 31.29 30.49 3gdj h VAL 132 CO -0.14 0.00 0.66 0.28 0.02 0.00 0.00 177.57 178.39 3gdj h SER 133 N -0.17 1.11 -0.47 0.57 0.02 -0.67 -0.64 113.55 113.30 3gdj h SER 133 Ca 0.07 -0.01 -0.02 0.00 -0.84 0.00 0.00 61.79 60.99 3gdj h SER 133 Cb 0.26 -0.26 -0.02 0.00 0.14 0.00 0.00 62.40 62.52 3gdj h SER 133 CO -0.17 0.76 0.23 0.71 -1.14 0.00 0.00 176.83 177.22 3gdj h THR 134 N 1.29 1.19 -0.43 -2.27 1.35 -0.74 -0.46 112.91 112.83 3gdj h THR 134 Ca 0.40 -0.52 -0.01 0.00 -0.55 0.00 0.00 66.41 65.72 3gdj h THR 134 Cb -0.02 0.66 -0.02 0.00 -1.73 0.00 0.00 68.15 67.04 3gdj h THR 134 CO -0.12 0.20 0.23 0.58 -0.25 0.00 0.00 175.52 176.17 3gdj h VAL 135 N 0.62 1.16 0.00 6.82 2.07 -1.05 0.60 116.25 126.47 3gdj h VAL 135 Ca 0.16 -0.44 0.00 0.00 0.82 0.00 0.00 66.70 67.24 3gdj h VAL 135 Cb 0.12 0.66 0.00 0.00 -1.52 0.00 0.00 31.29 30.55 3gdj h VAL 135 CO -0.02 0.17 0.00 -0.07 0.02 0.00 0.00 177.57 177.67 3gdj h LEU 136 N 0.56 0.00 -0.36 2.57 3.38 -0.79 -1.36 115.31 119.31 3gdj h LEU 136 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 3gdj h LEU 136 Cb 0.07 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.82 3gdj h LEU 136 CO -0.02 0.00 -0.77 0.35 0.09 0.00 0.00 178.44 178.09 3gdj n THR 137 N -2.52 0.00 -0.38 0.22 -2.24 -0.21 -4.56 114.28 104.60 3gdj n THR 137 Ca 0.00 -0.12 0.30 0.00 -2.27 0.00 0.00 64.05 61.97 3gdj n THR 137 Cb 0.18 1.09 0.59 0.00 -2.10 0.00 0.00 70.33 70.10 3gdj n THR 137 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 3gdj h SER 138 N 0.86 0.32 -0.05 3.42 0.02 0.30 -1.56 113.55 116.86 3gdj h SER 138 Ca 0.00 0.10 0.00 0.00 -0.84 0.00 0.00 61.79 61.05 3gdj h SER 138 Cb 0.57 0.06 0.00 0.00 0.14 0.00 0.00 62.40 63.16 3gdj h SER 138 CO 0.00 -0.03 0.00 0.29 -1.14 0.00 0.00 176.83 175.95 3gdj n LYS 139 N -4.61 1.24 0.01 3.45 4.01 -1.26 -2.16 118.16 118.84 3gdj n LYS 139 Ca 0.30 -0.36 0.12 0.00 -0.51 0.00 0.00 58.31 57.87 3gdj n LYS 139 Cb 1.15 -1.35 0.28 0.00 -0.51 0.00 0.00 35.03 34.61 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 -0.44 0.11 -0.74 2.13 4.01 -0.59 -4.92 117.16 116.72 3gdj n TYR 140 Ca 0.16 0.03 0.00 0.00 -0.16 0.00 0.00 57.90 57.93 3gdj n TYR 140 Cb 0.16 -0.36 0.00 0.00 -0.31 0.00 0.00 39.34 38.82 3gdj n TYR 140 CO 0.00 0.00 0.00 2.89 -0.46 0.00 0.00 176.86 179.29