#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j3y s HIS 2 N 0.00 0.72 0.18 3.52 3.76 -1.26 -5.00 115.29 117.21 1j3y s HIS 2 Ca 0.00 -1.11 -0.24 0.00 -0.15 0.00 0.00 55.06 53.56 1j3y s HIS 2 Cb 0.00 -1.13 -0.08 0.00 1.11 0.00 0.00 32.58 32.48 1j3y s HIS 2 CO 0.00 -0.84 0.77 -0.51 -0.85 0.00 0.00 174.74 173.31 1j3y s LEU 3 N 1.96 4.55 0.74 0.89 1.02 -1.26 -5.07 118.68 121.50 1j3y s LEU 3 Ca 0.09 1.61 -0.11 0.00 0.02 0.00 0.00 54.13 55.73 1j3y s LEU 3 Cb -0.16 -3.36 0.03 0.00 0.02 0.00 0.00 46.19 42.72 1j3y s LEU 3 CO -0.33 0.17 1.09 0.42 0.02 0.00 0.00 176.35 177.73 1j3y s THR 4 N -1.22 3.39 0.19 5.49 -4.23 -1.26 -4.82 115.64 113.18 1j3y s THR 4 Ca 0.37 0.45 -0.13 0.00 -1.18 0.00 0.00 61.69 61.20 1j3y s THR 4 Cb -0.22 -3.33 0.16 0.00 1.34 0.00 0.00 72.50 70.45 1j3y s THR 4 CO 0.25 -0.59 1.67 -0.65 -0.54 0.00 0.00 174.62 174.76 1j3y h PRO 5 N -0.82 0.08 -0.07 3.99 0.11 -1.99 0.16 132.00 133.46 1j3y h PRO 5 Ca -0.46 -0.00 -0.09 0.00 0.11 0.00 0.00 66.00 65.56 1j3y h PRO 5 Cb 1.25 -0.02 -0.01 0.00 0.11 0.00 0.00 31.00 32.33 1j3y h PRO 5 CO 0.62 0.05 -0.37 1.05 -0.21 0.00 0.00 178.00 179.13 1j3y h GLU 6 N 0.08 0.15 -0.35 1.05 9.09 -1.99 -1.54 114.58 121.07 1j3y h GLU 6 Ca 0.27 -0.06 -0.17 0.00 0.05 0.00 0.00 59.36 59.45 1j3y h GLU 6 Cb 0.42 -0.01 -0.00 0.00 -1.65 0.00 0.00 28.75 27.51 1j3y h GLU 6 CO -0.48 0.51 -0.45 0.93 0.05 0.00 0.00 179.01 179.57 1j3y h GLU 7 N 0.13 0.91 -0.61 1.06 5.08 -1.78 -1.36 114.58 118.01 1j3y h GLU 7 Ca 0.01 -0.51 -0.04 0.00 -1.00 0.00 0.00 59.36 57.82 1j3y h GLU 7 Cb 0.73 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.98 1j3y h GLU 7 CO 0.05 1.16 0.23 0.87 -1.00 0.00 0.00 179.01 180.33 1j3y h LYS 8 N 0.73 0.92 -0.03 2.33 1.57 -0.40 -0.75 116.57 120.94 1j3y h LYS 8 Ca 0.04 -0.18 -0.16 0.00 -1.87 0.00 0.00 60.65 58.49 1j3y h LYS 8 Cb 1.04 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 33.19 1j3y h LYS 8 CO 0.10 0.79 -0.70 0.66 -0.57 0.00 0.00 179.45 179.74 1j3y h SER 9 N 0.86 0.19 -0.56 0.86 4.64 -1.27 -2.03 113.55 116.23 1j3y h SER 9 Ca 0.20 -0.12 -0.04 0.00 -0.47 0.00 0.00 61.79 61.36 1j3y h SER 9 Cb 0.22 -0.06 -0.02 0.00 -0.31 0.00 0.00 62.40 62.23 1j3y h SER 9 CO -0.01 0.83 0.19 0.00 -0.87 0.00 0.00 176.83 176.96 1j3y h ALA 10 N 1.17 0.74 0.06 5.18 0.00 -1.03 0.64 119.26 126.01 1j3y h ALA 10 Ca -0.02 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.70 1j3y h ALA 10 Cb 1.24 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.82 1j3y h ALA 10 CO 0.10 0.39 -0.03 0.28 0.00 0.00 0.00 179.25 179.99 1j3y h VAL 11 N 0.78 1.01 -0.50 0.00 2.07 -1.03 -1.69 116.25 116.89 1j3y h VAL 11 Ca 0.18 -0.21 0.00 0.00 0.82 0.00 0.00 66.70 67.50 1j3y h VAL 11 Cb 0.26 1.14 -0.02 0.00 -1.52 0.00 0.00 31.29 31.14 1j3y h VAL 11 CO -0.01 0.05 0.33 0.74 0.02 0.00 0.00 177.57 178.70 1j3y h THR 12 N -0.17 1.13 0.09 2.57 2.02 -1.24 -0.23 112.91 117.08 1j3y h THR 12 Ca -0.01 -0.24 0.00 0.00 0.77 0.00 0.00 66.41 66.93 1j3y h THR 12 Cb 0.14 0.40 -0.01 0.00 -1.74 0.00 0.00 68.15 66.95 1j3y h THR 12 CO 0.01 0.13 -0.07 0.00 0.37 0.00 0.00 175.52 175.96 1j3y h ALA 13 N 1.18 -0.15 -0.31 6.16 0.00 -0.81 -1.55 119.26 123.78 1j3y h ALA 13 Ca 0.18 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 55.08 1j3y h ALA 13 Cb -0.07 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 1j3y h ALA 13 CO -0.04 -0.59 0.19 1.25 0.00 0.00 0.00 179.25 180.06 1j3y h LEU 14 N -0.17 0.32 -1.75 0.00 5.85 -1.16 -2.87 115.31 115.52 1j3y h LEU 14 Ca -0.00 -0.00 -0.03 0.00 0.84 0.00 0.00 57.88 58.68 1j3y h LEU 14 Cb 0.16 -0.07 -0.00 0.00 0.37 0.00 0.00 40.66 41.11 1j3y h LEU 14 CO -0.01 0.23 -0.16 -0.25 -0.34 0.00 0.00 178.44 177.91 1j3y h TRP 15 N 0.39 0.00 -0.10 1.25 2.91 -0.80 -0.89 115.95 118.71 1j3y h TRP 15 Ca 0.12 0.00 0.03 0.00 1.13 0.00 0.00 58.89 60.17 1j3y h TRP 15 Cb -0.02 0.00 -0.00 0.00 -0.51 0.00 0.00 29.16 28.63 1j3y h TRP 15 CO -0.07 0.16 0.10 0.78 -1.03 0.00 0.00 178.44 178.38 1j3y h GLY 16 N 0.57 0.00 -0.19 2.65 0.00 -1.05 -0.99 103.07 104.07 1j3y h GLY 16 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1j3y h GLY 16 CO 0.02 0.00 -0.20 0.28 0.00 0.00 0.00 176.54 176.64 1j3y n LYS 17 N -3.95 1.17 -3.07 4.80 5.02 -0.34 -4.91 118.16 116.88 1j3y n LYS 17 Ca -0.01 -0.74 -0.40 0.00 -2.02 0.00 0.00 58.31 55.14 1j3y n LYS 17 Cb 0.20 -1.48 -0.05 0.00 -0.02 0.00 0.00 35.03 33.68 1j3y n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1j3y s VAL 18 N -2.35 5.02 -0.69 -0.18 1.01 -0.38 -5.01 120.40 117.82 1j3y s VAL 18 Ca 0.27 1.34 -0.27 0.00 0.00 0.00 0.00 61.98 63.32 1j3y s VAL 18 Cb 0.20 -4.00 0.03 0.00 0.00 0.00 0.00 36.38 32.60 1j3y s VAL 18 CO 0.47 0.17 1.29 0.21 0.00 0.00 0.00 175.10 177.23 1j3y s ASN 19 N 0.99 6.19 0.15 3.32 3.84 -1.26 -4.92 114.94 123.25 1j3y s ASN 19 Ca 0.33 -0.27 -0.13 0.00 0.21 0.00 0.00 52.86 53.01 1j3y s ASN 19 Cb -0.17 -2.56 0.03 0.00 -0.55 0.00 0.00 41.25 38.01 1j3y s ASN 19 CO 0.14 -1.78 1.65 0.58 -2.79 0.00 0.00 177.10 174.90 1j3y h VAL 20 N 6.10 1.25 -0.29 -5.21 2.07 -1.95 0.41 116.25 118.64 1j3y h VAL 20 Ca -0.27 -0.91 0.04 0.00 0.82 0.00 0.00 66.70 66.38 1j3y h VAL 20 Cb 1.06 0.85 -0.04 0.00 -1.52 0.00 0.00 31.29 31.64 1j3y h VAL 20 CO 1.25 0.33 0.04 0.44 0.02 0.00 0.00 177.57 179.65 1j3y h ASP 21 N 0.72 -0.02 0.14 0.57 3.32 -1.91 0.55 116.42 119.79 1j3y h ASP 21 Ca 0.16 0.05 -0.01 0.00 0.02 0.00 0.00 57.03 57.25 1j3y h ASP 21 Cb 0.38 0.08 0.00 0.00 0.22 0.00 0.00 39.33 40.00 1j3y h ASP 21 CO 0.01 0.02 -0.07 -0.08 -1.72 0.00 0.00 179.24 177.40 1j3y h GLU 22 N 0.14 -0.19 -0.22 3.56 4.22 -1.85 -2.43 114.58 117.82 1j3y h GLU 22 Ca 0.14 0.01 -0.04 0.00 0.08 0.00 0.00 59.36 59.55 1j3y h GLU 22 Cb 0.15 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 1j3y h GLU 22 CO -0.19 0.10 -0.04 0.28 -2.18 0.00 0.00 179.01 176.98 1j3y h VAL 23 N -0.47 1.16 -0.27 0.32 2.07 -0.87 -1.19 116.25 117.00 1j3y h VAL 23 Ca -0.02 -0.66 -0.08 0.00 0.82 0.00 0.00 66.70 66.76 1j3y h VAL 23 Cb 0.37 1.04 -0.01 0.00 -1.52 0.00 0.00 31.29 31.18 1j3y h VAL 23 CO 0.03 0.22 -0.14 1.23 0.02 0.00 0.00 177.57 178.92 1j3y h GLY 24 N 0.69 0.62 1.12 2.17 0.00 -0.79 0.40 103.07 107.29 1j3y h GLY 24 Ca 0.07 -0.57 -0.05 0.00 0.00 0.00 0.00 47.33 46.78 1j3y h GLY 24 CO 0.01 0.52 0.25 -1.33 0.00 0.00 0.00 176.54 175.99 1j3y h GLY 25 N 0.31 1.19 1.00 4.60 0.00 -1.12 -1.03 103.07 108.02 1j3y h GLY 25 Ca 0.06 -0.68 -0.07 0.00 0.00 0.00 0.00 47.33 46.64 1j3y h GLY 25 CO 0.04 0.64 0.03 -2.09 0.00 0.00 0.00 176.54 175.16 1j3y h GLU 26 N 1.07 0.85 -0.21 4.80 4.57 -1.04 -0.88 114.58 123.74 1j3y h GLU 26 Ca 0.24 -0.25 -0.11 0.00 -1.18 0.00 0.00 59.36 58.06 1j3y h GLU 26 Cb 0.27 -0.08 -0.00 0.00 -0.16 0.00 0.00 28.75 28.77 1j3y h GLU 26 CO -0.01 0.87 -0.29 0.00 -1.18 0.00 0.00 179.01 178.40 1j3y h ALA 27 N 0.94 0.31 -0.37 2.92 0.00 -0.73 0.36 119.26 122.69 1j3y h ALA 27 Ca 0.14 -0.40 -0.03 0.00 0.00 0.00 0.00 54.91 54.62 1j3y h ALA 27 Cb 0.47 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 1j3y h ALA 27 CO 0.02 0.33 0.10 1.25 0.00 0.00 0.00 179.25 180.94 1j3y h LEU 28 N 0.24 0.55 -0.34 0.00 5.85 -1.20 -0.68 115.31 119.73 1j3y h LEU 28 Ca 0.02 -0.22 0.04 0.00 0.84 0.00 0.00 57.88 58.55 1j3y h LEU 28 Cb 0.87 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 41.72 1j3y h LEU 28 CO 0.07 0.63 0.13 1.23 -0.34 0.00 0.00 178.44 180.17 1j3y h GLY 29 N 0.45 0.44 1.52 3.75 0.00 -1.08 -2.18 103.07 105.96 1j3y h GLY 29 Ca 0.12 -0.08 -0.02 0.00 0.00 0.00 0.00 47.33 47.34 1j3y h GLY 29 CO -0.00 0.05 0.19 3.21 0.00 0.00 0.00 176.54 179.98 1j3y h ARG 30 N 0.29 0.63 -0.33 4.80 3.08 -0.71 -1.05 114.38 121.09 1j3y h ARG 30 Ca 0.15 -0.08 0.02 0.00 0.07 0.00 0.00 59.98 60.14 1j3y h ARG 30 Cb 0.11 -0.12 -0.03 0.00 0.08 0.00 0.00 29.97 30.01 1j3y h ARG 30 CO -0.14 0.51 0.17 1.25 -1.07 0.00 0.00 179.97 180.69 1j3y h LEU 31 N 0.63 0.26 -1.16 3.04 5.85 -0.63 0.15 115.31 123.44 1j3y h LEU 31 Ca 0.15 0.01 -0.05 0.00 0.84 0.00 0.00 57.88 58.84 1j3y h LEU 31 Cb 0.11 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.10 1j3y h LEU 31 CO -0.02 0.19 -0.23 -0.07 -0.34 0.00 0.00 178.44 177.98 1j3y h LEU 32 N 0.35 0.00 0.02 2.25 4.07 -0.73 -0.82 115.31 120.45 1j3y h LEU 32 Ca 0.13 0.00 -0.09 0.00 0.08 0.00 0.00 57.88 58.01 1j3y h LEU 32 Cb 0.04 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 41.77 1j3y h LEU 32 CO -0.08 0.23 -0.45 0.58 -1.08 0.00 0.00 178.44 177.63 1j3y h VAL 33 N 0.00 1.52 -0.16 1.22 2.07 -0.92 -3.29 116.25 116.69 1j3y h VAL 33 Ca -0.00 -2.33 -0.16 0.00 0.82 0.00 0.00 66.70 65.03 1j3y h VAL 33 Cb 0.73 3.06 -0.01 0.00 -1.52 0.00 0.00 31.29 33.55 1j3y h VAL 33 CO 0.03 0.55 -0.57 0.58 0.02 0.00 0.00 177.57 178.19 1j3y h VAL 34 N -0.90 1.33 -2.33 2.57 2.07 -0.70 -3.35 116.25 114.94 1j3y h VAL 34 Ca -0.11 -1.84 -0.59 0.00 0.82 0.00 0.00 66.70 64.97 1j3y h VAL 34 Cb 1.17 1.83 -0.41 0.00 -1.52 0.00 0.00 31.29 32.36 1j3y h VAL 34 CO -0.03 0.57 -0.73 -1.22 0.02 0.00 0.00 177.57 176.17 1j3y n TYR 35 N -3.94 2.37 0.26 1.57 4.01 -0.32 -4.98 117.16 116.12 1j3y n TYR 35 Ca -0.03 -3.99 0.11 0.00 -0.16 0.00 0.00 57.90 53.83 1j3y n TYR 35 Cb 0.61 -0.46 0.55 0.00 -0.31 0.00 0.00 39.34 39.72 1j3y n TYR 35 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 1j3y n PRO 36 N 1.33 0.16 0.31 -0.72 -0.04 -1.24 -0.92 135.00 133.88 1j3y n PRO 36 Ca 0.26 0.55 0.19 0.00 -0.04 0.00 0.00 63.50 64.46 1j3y n PRO 36 Cb 0.43 -1.92 1.03 0.00 -0.04 0.00 0.00 33.50 32.99 1j3y n PRO 36 CO 0.00 0.00 0.00 0.11 -0.04 0.00 0.00 175.50 175.57 1j3y h TRP 37 N 0.00 0.00 0.00 0.54 0.09 -1.92 -1.77 115.95 112.90 1j3y h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 1j3y h TRP 37 Cb 0.15 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.39 1j3y h TRP 37 CO 0.00 0.02 0.00 1.79 0.09 0.00 0.00 178.44 180.34 1j3y h THR 38 N 0.00 0.00 0.00 0.12 1.35 -1.34 -1.85 112.91 111.19 1j3y h THR 38 Ca -0.00 -0.36 0.00 0.00 -0.55 0.00 0.00 66.41 65.50 1j3y h THR 38 Cb 0.11 1.22 0.00 0.00 -1.73 0.00 0.00 68.15 67.75 1j3y h THR 38 CO 0.00 0.00 0.08 1.56 -0.25 0.00 0.00 175.52 176.91 1j3y h GLN 39 N 0.00 0.00 -0.03 4.72 4.20 -1.51 -3.21 115.11 119.28 1j3y h GLN 39 Ca 0.00 0.00 0.01 0.00 0.06 0.00 0.00 58.65 58.72 1j3y h GLN 39 Cb 0.42 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.20 1j3y h GLN 39 CO 0.00 0.00 0.05 0.07 -0.67 0.00 0.00 178.83 178.28 1j3y h ARG 40 N 0.00 0.00 -0.01 1.46 0.11 -1.54 -0.70 114.38 113.70 1j3y h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1j3y h ARG 40 Cb 0.15 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.23 1j3y h ARG 40 CO 0.00 0.00 -0.13 1.19 0.10 0.00 0.00 179.97 181.13 1j3y n PHE 41 N -3.50 0.00 -2.06 4.08 3.72 -1.21 -4.33 117.46 114.16 1j3y n PHE 41 Ca -0.02 0.00 -0.03 0.00 -0.05 0.00 0.00 57.45 57.35 1j3y n PHE 41 Cb 0.13 -0.10 0.10 0.00 -0.94 0.00 0.00 39.48 38.68 1j3y n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1j3y n PHE 42 N -0.51 0.83 -0.31 1.38 3.72 -0.27 -4.77 117.46 117.53 1j3y n PHE 42 Ca 0.15 -1.54 0.12 0.00 -0.05 0.00 0.00 57.45 56.13 1j3y n PHE 42 Cb 0.32 -0.25 0.35 0.00 -0.94 0.00 0.00 39.48 38.96 1j3y n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1j3y h GLU 43 N 1.49 0.73 0.00 -1.08 5.08 -1.75 -1.00 114.58 118.05 1j3y h GLU 43 Ca 0.02 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1j3y h GLU 43 Cb 1.36 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 30.45 1j3y h GLU 43 CO 0.23 0.48 0.00 -1.13 -1.00 0.00 0.00 179.01 177.59 1j3y n SER 44 N -4.62 0.00 -0.10 1.42 3.41 -1.26 -3.17 113.62 109.29 1j3y n SER 44 Ca 0.19 0.04 0.14 0.00 -0.26 0.00 0.00 58.87 58.98 1j3y n SER 44 Cb 0.49 -0.30 0.58 0.00 -0.26 0.00 0.00 64.21 64.72 1j3y n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1j3y n PHE 45 N -1.30 0.00 -2.67 7.33 3.01 -0.38 -5.03 117.46 118.42 1j3y n PHE 45 Ca 0.09 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.55 1j3y n PHE 45 Cb 0.17 -0.21 0.00 0.00 -0.01 0.00 0.00 39.48 39.43 1j3y n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1j3y n GLY 46 N 1.31 0.58 3.64 1.37 0.00 -1.19 -4.72 105.19 106.18 1j3y n GLY 46 Ca 0.13 -1.16 -0.43 0.00 0.00 0.00 0.00 46.02 44.56 1j3y n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1j3y s ASP 47 N -4.00 6.52 -0.12 1.61 -1.08 -1.26 -4.84 116.67 113.49 1j3y s ASP 47 Ca 0.00 1.68 0.14 0.00 -0.52 0.00 0.00 52.55 53.86 1j3y s ASP 47 Cb 0.00 -2.53 0.32 0.00 -1.46 0.00 0.00 42.92 39.25 1j3y s ASP 47 CO 0.00 -1.13 1.16 0.18 0.52 0.00 0.00 175.17 175.90 1j3y n LEU 48 N 7.95 1.93 0.13 -1.34 4.77 -1.26 -4.22 117.00 124.96 1j3y n LEU 48 Ca 0.18 -2.92 0.12 0.00 -0.03 0.00 0.00 56.01 53.36 1j3y n LEU 48 Cb 0.45 -0.34 0.21 0.00 -2.33 0.00 0.00 43.42 41.41 1j3y n LEU 48 CO 0.63 0.87 0.59 0.77 -1.33 0.00 0.00 177.39 178.93 1j3y h SER 49 N 0.54 0.00 -5.36 -1.43 4.64 -1.89 -3.43 113.55 106.62 1j3y h SER 49 Ca -0.04 -0.05 -0.16 0.00 -0.47 0.00 0.00 61.79 61.08 1j3y h SER 49 Cb 1.20 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.15 1j3y h SER 49 CO 0.02 0.02 -0.59 0.42 -0.87 0.00 0.00 176.83 175.83 1j3y s THR 50 N -3.20 0.12 0.19 2.95 -4.23 -1.26 -5.01 115.64 105.19 1j3y s THR 50 Ca 0.07 -1.78 -0.13 0.00 -1.18 0.00 0.00 61.69 58.66 1j3y s THR 50 Cb 0.10 -1.90 0.13 0.00 1.34 0.00 0.00 72.50 72.16 1j3y s THR 50 CO 0.68 -0.53 1.69 -0.65 -0.54 0.00 0.00 174.62 175.27 1j3y h PRO 51 N 2.86 0.15 -0.73 3.99 0.11 -1.97 -0.81 132.00 135.58 1j3y h PRO 51 Ca -0.34 -0.01 -0.04 0.00 0.11 0.00 0.00 66.00 65.72 1j3y h PRO 51 Cb 1.19 -0.03 -0.03 0.00 0.11 0.00 0.00 31.00 32.24 1j3y h PRO 51 CO 0.58 0.10 0.30 -0.44 -0.21 0.00 0.00 178.00 178.33 1j3y h ASP 52 N 0.15 1.01 -0.98 -2.05 3.32 -1.98 0.01 116.42 115.90 1j3y h ASP 52 Ca 0.26 -0.17 0.08 0.00 0.02 0.00 0.00 57.03 57.22 1j3y h ASP 52 Cb 0.38 -0.26 -0.07 0.00 0.22 0.00 0.00 39.33 39.60 1j3y h ASP 52 CO -0.39 0.90 0.63 0.00 -1.72 0.00 0.00 179.24 178.66 1j3y h ALA 53 N 1.15 1.47 0.09 3.45 0.00 -1.72 -1.62 119.26 122.08 1j3y h ALA 53 Ca 0.25 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.14 1j3y h ALA 53 Cb 0.21 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.73 1j3y h ALA 53 CO -0.02 0.35 -0.05 0.28 0.00 0.00 0.00 179.25 179.82 1j3y h VAL 54 N 1.09 1.07 -0.84 0.00 2.07 -0.70 -2.76 116.25 116.17 1j3y h VAL 54 Ca 0.44 -1.37 -0.01 0.00 0.82 0.00 0.00 66.70 66.58 1j3y h VAL 54 Cb 0.28 1.84 -0.04 0.00 -1.52 0.00 0.00 31.29 31.85 1j3y h VAL 54 CO -0.19 0.30 0.48 0.24 0.02 0.00 0.00 177.57 178.42 1j3y h MET 55 N -0.84 1.15 -0.02 1.57 2.07 -0.93 -2.03 114.93 115.90 1j3y h MET 55 Ca -0.01 -0.12 0.00 0.00 -2.07 0.00 0.00 59.70 57.50 1j3y h MET 55 Cb 0.58 -0.23 0.00 0.00 -1.87 0.00 0.00 31.60 30.08 1j3y h MET 55 CO 0.02 0.83 0.00 0.41 1.07 0.00 0.00 176.91 179.24 1j3y n GLY 56 N -1.16 0.09 3.64 8.32 0.00 -0.62 -4.76 105.19 110.70 1j3y n GLY 56 Ca 0.08 -0.47 -0.42 0.00 0.00 0.00 0.00 46.02 45.21 1j3y n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1j3y s ASN 57 N -2.00 6.14 0.42 1.61 3.84 -0.76 -4.86 114.94 119.33 1j3y s ASN 57 Ca 0.37 2.42 0.10 0.00 0.21 0.00 0.00 52.86 55.96 1j3y s ASN 57 Cb 0.21 -2.52 0.93 0.00 -0.55 0.00 0.00 41.25 39.32 1j3y s ASN 57 CO 0.33 -1.33 2.03 -0.65 -2.79 0.00 0.00 177.10 174.68 1j3y h PRO 58 N 11.96 0.48 -0.21 0.43 0.11 -1.90 -0.41 132.00 142.45 1j3y h PRO 58 Ca -0.47 -0.03 -0.18 0.00 0.11 0.00 0.00 66.00 65.43 1j3y h PRO 58 Cb 1.24 -0.11 -0.00 0.00 0.11 0.00 0.00 31.00 32.24 1j3y h PRO 58 CO 0.95 0.32 -0.59 0.87 -0.21 0.00 0.00 178.00 179.33 1j3y h LYS 59 N 0.49 0.70 -0.12 1.05 1.57 -1.89 -0.60 116.57 117.77 1j3y h LYS 59 Ca 0.20 -0.46 0.00 0.00 -1.87 0.00 0.00 60.65 58.52 1j3y h LYS 59 Cb 0.19 0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.56 1j3y h LYS 59 CO -0.05 1.09 0.08 0.28 -0.57 0.00 0.00 179.45 180.27 1j3y h VAL 60 N 0.52 1.04 -0.73 0.50 2.07 -1.67 -0.73 116.25 117.26 1j3y h VAL 60 Ca 0.00 -0.09 -0.00 0.00 0.82 0.00 0.00 66.70 67.42 1j3y h VAL 60 Cb 1.17 0.89 -0.04 0.00 -1.52 0.00 0.00 31.29 31.80 1j3y h VAL 60 CO 0.12 0.04 0.44 0.11 0.02 0.00 0.00 177.57 178.30 1j3y h LYS 61 N 0.15 0.99 -0.50 1.57 1.57 -1.04 0.20 116.57 119.51 1j3y h LYS 61 Ca 0.04 -0.09 -0.09 0.00 -1.87 0.00 0.00 60.65 58.65 1j3y h LYS 61 Cb -0.00 -0.21 -0.02 0.00 0.08 0.00 0.00 32.23 32.08 1j3y h LYS 61 CO -0.01 0.71 -0.03 0.00 -0.57 0.00 0.00 179.45 179.54 1j3y h ALA 62 N 1.23 0.99 -0.17 3.86 0.00 -0.94 -2.14 119.26 122.08 1j3y h ALA 62 Ca 0.26 -0.30 -0.19 0.00 0.00 0.00 0.00 54.91 54.69 1j3y h ALA 62 Cb -0.03 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.56 1j3y h ALA 62 CO -0.05 0.61 -0.65 1.25 0.00 0.00 0.00 179.25 180.42 1j3y h HIS 63 N 0.80 0.82 -0.68 0.00 -0.00 -0.74 -2.95 115.15 112.41 1j3y h HIS 63 Ca 0.15 -0.33 0.04 0.00 -0.00 0.00 0.00 60.37 60.23 1j3y h HIS 63 Cb 0.53 -0.14 -0.04 0.00 -0.00 0.00 0.00 27.41 27.76 1j3y h HIS 63 CO 0.03 1.11 0.45 0.78 -0.00 0.00 0.00 177.93 180.29 1j3y h GLY 64 N 0.93 0.92 0.97 5.26 0.00 -0.67 -0.95 103.07 109.54 1j3y h GLY 64 Ca -0.01 -0.31 -0.02 0.00 0.00 0.00 0.00 47.33 46.98 1j3y h GLY 64 CO 0.13 0.27 0.24 0.50 0.00 0.00 0.00 176.54 177.67 1j3y h LYS 65 N 0.80 0.72 -0.28 4.80 1.57 -1.23 -0.93 116.57 122.02 1j3y h LYS 65 Ca 0.27 -0.11 -0.16 0.00 -1.87 0.00 0.00 60.65 58.79 1j3y h LYS 65 Cb 0.10 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.27 1j3y h LYS 65 CO -0.08 0.60 -0.47 1.57 -0.57 0.00 0.00 179.45 180.50 1j3y h LYS 66 N 0.66 0.74 0.19 3.15 2.10 -1.27 0.60 116.57 122.74 1j3y h LYS 66 Ca 0.17 -0.42 -0.01 0.00 -2.00 0.00 0.00 60.65 58.39 1j3y h LYS 66 Cb 0.12 0.03 0.00 0.00 -0.90 0.00 0.00 32.23 31.48 1j3y h LYS 66 CO -0.02 1.05 -0.09 0.28 -2.00 0.00 0.00 179.45 178.66 1j3y h VAL 67 N 0.58 0.89 0.00 0.07 2.07 -1.15 -1.81 116.25 116.91 1j3y h VAL 67 Ca 0.03 -0.37 -0.05 0.00 0.82 0.00 0.00 66.70 67.13 1j3y h VAL 67 Cb 1.04 1.11 -0.01 0.00 -1.52 0.00 0.00 31.29 31.91 1j3y h VAL 67 CO 0.10 0.09 -0.24 0.25 0.02 0.00 0.00 177.57 177.79 1j3y h LEU 68 N -0.43 0.00 -0.45 2.57 5.85 -1.19 -1.63 115.31 120.02 1j3y h LEU 68 Ca -0.03 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.69 1j3y h LEU 68 Cb 0.33 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.34 1j3y h LEU 68 CO 0.04 0.24 0.25 1.23 -0.34 0.00 0.00 178.44 179.86 1j3y h GLY 69 N 1.98 0.68 1.05 3.75 0.00 -0.68 0.10 103.07 109.95 1j3y h GLY 69 Ca -0.00 -0.31 -0.06 0.00 0.00 0.00 0.00 47.33 46.96 1j3y h GLY 69 CO 0.03 0.30 0.19 0.00 0.00 0.00 0.00 176.54 177.05 1j3y h ALA 70 N 1.09 0.92 -0.07 3.60 0.00 -1.07 -1.45 119.26 122.29 1j3y h ALA 70 Ca 0.16 -0.24 0.02 0.00 0.00 0.00 0.00 54.91 54.85 1j3y h ALA 70 Cb 0.06 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 1j3y h ALA 70 CO -0.03 0.63 -0.05 0.35 0.00 0.00 0.00 179.25 180.16 1j3y h PHE 71 N 1.05 -0.12 -0.41 0.00 3.04 -1.02 -2.14 116.94 117.34 1j3y h PHE 71 Ca 0.22 0.01 0.03 0.00 3.98 0.00 0.00 57.97 62.21 1j3y h PHE 71 Cb 0.35 0.06 -0.03 0.00 2.56 0.00 0.00 35.95 38.89 1j3y h PHE 71 CO 0.03 -0.08 0.22 1.03 -2.02 0.00 0.00 178.31 177.48 1j3y h SER 72 N -0.06 0.33 -0.89 0.41 0.87 -0.65 -1.11 113.55 112.46 1j3y h SER 72 Ca 0.05 0.01 0.10 0.00 -1.23 0.00 0.00 61.79 60.72 1j3y h SER 72 Cb 0.13 -0.05 -0.07 0.00 -0.44 0.00 0.00 62.40 61.97 1j3y h SER 72 CO -0.11 0.24 0.57 0.44 -0.53 0.00 0.00 176.83 177.45 1j3y h ASP 73 N 0.44 0.78 0.44 6.23 3.32 -1.14 -2.02 116.42 124.47 1j3y h ASP 73 Ca 0.17 0.03 -0.03 0.00 0.02 0.00 0.00 57.03 57.22 1j3y h ASP 73 Cb 0.05 -0.14 -0.00 0.00 0.22 0.00 0.00 39.33 39.46 1j3y h ASP 73 CO -0.10 0.45 -0.13 1.23 -1.72 0.00 0.00 179.24 178.97 1j3y h GLY 74 N 0.86 0.00 2.00 2.75 0.00 -0.52 -2.72 103.07 105.44 1j3y h GLY 74 Ca 0.42 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.75 1j3y h GLY 74 CO -0.18 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.40 1j3y n LEU 75 N -3.60 0.63 -0.27 3.11 4.77 -0.76 -1.02 117.00 119.87 1j3y n LEU 75 Ca -0.02 0.72 0.12 0.00 -0.03 0.00 0.00 56.01 56.81 1j3y n LEU 75 Cb 0.26 -0.70 0.60 0.00 -2.33 0.00 0.00 43.42 41.25 1j3y n LEU 75 CO 0.30 -0.76 0.90 0.00 -1.33 0.00 0.00 177.39 176.51 1j3y n ALA 76 N -1.78 2.60 -2.68 -1.18 0.00 -1.02 -4.24 120.51 112.20 1j3y n ALA 76 Ca 0.00 -0.33 -0.08 0.00 0.00 0.00 0.00 53.44 53.04 1j3y n ALA 76 Cb 0.14 -1.27 0.03 0.00 0.00 0.00 0.00 19.45 18.36 1j3y n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1j3y n HIS 77 N -0.31 1.32 0.30 0.00 8.25 -0.19 -4.94 115.22 119.65 1j3y n HIS 77 Ca 0.18 -2.65 0.19 0.00 -0.26 0.00 0.00 57.72 55.18 1j3y n HIS 77 Cb 0.22 -0.33 0.87 0.00 1.12 0.00 0.00 29.99 31.87 1j3y n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1j3y h LEU 78 N 2.87 0.00 -0.53 2.41 -0.00 -1.74 -0.60 115.31 117.72 1j3y h LEU 78 Ca -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.80 1j3y h LEU 78 Cb 1.19 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.85 1j3y h LEU 78 CO 0.45 0.00 -0.18 0.47 -0.00 0.00 0.00 178.44 179.18 1j3y n ASP 79 N -2.98 1.01 -2.94 -0.43 8.00 -1.26 -4.34 116.55 113.61 1j3y n ASP 79 Ca -0.01 -0.95 -0.13 0.00 0.71 0.00 0.00 54.79 54.40 1j3y n ASP 79 Cb 0.20 0.07 0.01 0.00 -0.02 0.00 0.00 41.12 41.38 1j3y n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1j3y n ASN 80 N -0.55 0.48 -0.01 -2.24 5.15 -0.24 -4.95 115.26 112.90 1j3y n ASN 80 Ca 0.14 -2.96 -0.08 0.00 -0.60 0.00 0.00 54.58 51.08 1j3y n ASN 80 Cb 0.33 -0.20 0.08 0.00 -0.53 0.00 0.00 39.78 39.47 1j3y n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1j3y h LEU 81 N 2.93 0.63 -0.31 1.20 3.38 -1.73 -1.59 115.31 119.82 1j3y h LEU 81 Ca -0.01 -0.30 0.01 0.00 0.09 0.00 0.00 57.88 57.67 1j3y h LEU 81 Cb 1.07 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.63 1j3y h LEU 81 CO 0.42 0.99 0.20 0.11 0.09 0.00 0.00 178.44 180.25 1j3y h LYS 82 N 0.47 0.39 -0.17 1.13 1.57 -1.89 -1.13 116.57 116.94 1j3y h LYS 82 Ca 0.03 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1j3y h LYS 82 Cb 0.97 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 33.19 1j3y h LYS 82 CO 0.09 0.26 0.10 0.78 -0.57 0.00 0.00 179.45 180.11 1j3y h GLY 83 N 0.40 0.23 0.25 3.86 0.00 -1.93 -1.99 103.07 103.90 1j3y h GLY 83 Ca 0.12 -0.08 0.09 0.00 0.00 0.00 0.00 47.33 47.46 1j3y h GLY 83 CO -0.04 0.08 0.06 -0.84 0.00 0.00 0.00 176.54 175.80 1j3y h THR 84 N 0.22 0.66 -0.57 4.70 2.02 -1.01 -2.50 112.91 116.42 1j3y h THR 84 Ca 0.06 -0.06 0.00 0.00 0.77 0.00 0.00 66.41 67.18 1j3y h THR 84 Cb -0.02 0.46 0.00 0.00 -1.74 0.00 0.00 68.15 66.85 1j3y h THR 84 CO -0.02 0.03 0.00 0.49 0.37 0.00 0.00 175.52 176.39 1j3y n PHE 85 N -5.17 0.76 -0.05 3.16 3.72 -0.45 -4.60 117.46 114.83 1j3y n PHE 85 Ca 0.06 -0.38 -0.08 0.00 -0.05 0.00 0.00 57.45 57.00 1j3y n PHE 85 Cb 0.27 0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 38.79 1j3y n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1j3y h ALA 86 N 4.12 0.21 -0.12 4.37 0.00 -0.88 0.29 119.26 127.24 1j3y h ALA 86 Ca 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 54.91 54.83 1j3y h ALA 86 Cb 0.80 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.65 1j3y h ALA 86 CO 0.00 -0.40 -0.47 1.79 0.00 0.00 0.00 179.25 180.16 1j3y h THR 87 N 0.10 1.33 -0.16 0.00 1.35 -1.81 -0.66 112.91 113.06 1j3y h THR 87 Ca 0.10 -1.68 -0.13 0.00 -0.55 0.00 0.00 66.41 64.15 1j3y h THR 87 Cb 0.11 1.76 -0.01 0.00 -1.73 0.00 0.00 68.15 68.28 1j3y h THR 87 CO -0.15 0.51 -0.45 -0.07 -0.25 0.00 0.00 175.52 175.11 1j3y h LEU 88 N 0.25 0.42 0.09 3.87 3.38 -1.76 0.14 115.31 121.70 1j3y h LEU 88 Ca 0.01 -0.20 -0.00 0.00 0.09 0.00 0.00 57.88 57.78 1j3y h LEU 88 Cb 0.93 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.56 1j3y h LEU 88 CO 0.08 0.82 -0.04 -1.28 0.09 0.00 0.00 178.44 178.10 1j3y h SER 89 N 0.32 -0.10 -0.84 -0.43 0.87 0.06 0.03 113.55 113.47 1j3y h SER 89 Ca 0.02 -0.11 0.06 0.00 -1.23 0.00 0.00 61.79 60.53 1j3y h SER 89 Cb 0.92 0.03 -0.06 0.00 -0.44 0.00 0.00 62.40 62.84 1j3y h SER 89 CO 0.08 0.05 0.52 -0.33 -0.53 0.00 0.00 176.83 176.61 1j3y h GLU 90 N -0.24 0.93 -0.17 2.24 5.08 -0.98 -1.31 114.58 120.12 1j3y h GLU 90 Ca -0.01 -0.06 -0.02 0.00 -1.00 0.00 0.00 59.36 58.27 1j3y h GLU 90 Cb 0.20 -0.21 -0.01 0.00 0.50 0.00 0.00 28.75 29.23 1j3y h GLU 90 CO 0.02 0.61 0.03 1.25 -1.00 0.00 0.00 179.01 179.92 1j3y h LEU 91 N 0.95 0.27 -1.61 1.33 5.85 -0.69 -0.14 115.31 121.27 1j3y h LEU 91 Ca 0.36 -0.25 -0.05 0.00 0.84 0.00 0.00 57.88 58.78 1j3y h LEU 91 Cb 0.16 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.11 1j3y h LEU 91 CO -0.17 0.45 -0.22 0.45 -0.34 0.00 0.00 178.44 178.62 1j3y h HIS 92 N 0.07 0.00 0.16 1.25 3.86 -0.72 -1.12 115.15 118.65 1j3y h HIS 92 Ca 0.05 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.25 1j3y h HIS 92 Cb 0.30 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.77 1j3y h HIS 92 CO 0.02 0.22 -0.08 0.00 0.86 0.00 0.00 177.93 178.94 1j3y h ASP 94 N -1.05 0.31 0.00 0.00 3.32 -0.99 -3.10 116.42 114.91 1j3y h ASP 94 Ca -0.02 -0.32 -0.30 0.00 0.02 0.00 0.00 57.03 56.41 1j3y h ASP 94 Cb 0.17 -0.10 -0.05 0.00 0.22 0.00 0.00 39.33 39.56 1j3y h ASP 94 CO 0.04 1.23 -2.14 0.29 -1.72 0.00 0.00 179.24 176.94 1j3y n LYS 95 N -3.51 0.56 -0.01 3.56 4.76 -0.48 -4.72 118.16 118.32 1j3y n LYS 95 Ca -0.06 0.11 0.11 0.00 -2.87 0.00 0.00 58.31 55.59 1j3y n LYS 95 Cb 0.98 -1.40 -0.15 0.00 -1.84 0.00 0.00 35.03 32.61 1j3y n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1j3y n LEU 96 N -3.05 0.25 -3.78 -0.35 4.77 -0.84 -5.00 117.00 109.00 1j3y n LEU 96 Ca -0.35 -0.13 -0.23 0.00 -0.03 0.00 0.00 56.01 55.27 1j3y n LEU 96 Cb 0.89 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.99 1j3y n LEU 96 CO 0.21 0.06 -0.13 1.41 -1.33 0.00 0.00 177.39 177.61 1j3y n HIS 97 N -2.05 -1.82 -3.43 -1.77 8.25 -0.25 -4.95 115.22 109.19 1j3y n HIS 97 Ca -0.02 0.78 -0.42 0.00 -0.26 0.00 0.00 57.72 57.81 1j3y n HIS 97 Cb 0.50 -4.10 -0.10 0.00 1.12 0.00 0.00 29.99 27.42 1j3y n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1j3y s VAL 98 N -3.76 5.21 0.07 1.59 1.01 -0.29 -5.03 120.40 119.19 1j3y s VAL 98 Ca 0.04 -0.28 -0.35 0.00 0.00 0.00 0.00 61.98 61.39 1j3y s VAL 98 Cb -0.01 -3.86 -0.14 0.00 0.00 0.00 0.00 36.38 32.36 1j3y s VAL 98 CO 0.84 -0.19 1.61 -0.67 0.00 0.00 0.00 175.10 176.69 1j3y n ASP 99 N 5.29 2.88 0.10 3.32 -0.08 -1.26 -4.73 116.55 122.07 1j3y n ASP 99 Ca -0.10 1.06 0.08 0.00 -1.51 0.00 0.00 54.79 54.32 1j3y n ASP 99 Cb 0.48 -1.36 0.41 0.00 2.34 0.00 0.00 41.12 42.99 1j3y n ASP 99 CO 0.00 0.00 0.00 -2.65 0.12 0.00 0.00 177.20 174.67 1j3y n PRO 100 N 4.10 0.10 0.20 -0.67 -0.02 -1.26 -1.37 135.00 136.08 1j3y n PRO 100 Ca 0.19 0.53 0.14 0.00 -2.02 0.00 0.00 63.50 62.34 1j3y n PRO 100 Cb 0.26 -1.79 0.73 0.00 -0.02 0.00 0.00 33.50 32.68 1j3y n PRO 100 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1j3y h GLU 101 N 0.00 0.00 -0.61 -0.52 4.57 -1.97 -1.52 114.58 114.52 1j3y h GLU 101 Ca 0.00 0.00 0.03 0.00 -1.18 0.00 0.00 59.36 58.21 1j3y h GLU 101 Cb 0.09 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 28.64 1j3y h GLU 101 CO 0.00 0.00 0.40 -0.91 -1.18 0.00 0.00 179.01 177.32 1j3y h ASN 102 N 0.00 0.62 -0.58 1.04 4.21 -1.58 -1.57 115.58 117.72 1j3y h ASN 102 Ca 0.07 -0.01 -0.06 0.00 1.21 0.00 0.00 56.30 57.51 1j3y h ASN 102 Cb 0.32 -0.15 -0.03 0.00 -1.12 0.00 0.00 38.32 37.35 1j3y h ASN 102 CO -0.00 0.43 0.13 -0.26 -1.29 0.00 0.00 177.43 176.44 1j3y h PHE 103 N 0.72 1.01 -0.27 1.19 0.04 -1.47 -1.00 116.94 117.16 1j3y h PHE 103 Ca 0.24 -0.11 -0.03 0.00 2.80 0.00 0.00 57.97 60.87 1j3y h PHE 103 Cb 0.07 -0.29 -0.01 0.00 2.20 0.00 0.00 35.95 37.92 1j3y h PHE 103 CO -0.00 0.84 0.06 0.00 -0.60 0.00 0.00 178.31 178.61 1j3y h ARG 104 N 0.92 0.44 -0.57 1.51 3.08 -1.42 -1.41 114.38 116.94 1j3y h ARG 104 Ca 0.19 -0.11 -0.05 0.00 0.07 0.00 0.00 59.98 60.08 1j3y h ARG 104 Cb 0.36 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.33 1j3y h ARG 104 CO 0.00 0.54 0.14 -0.07 -1.07 0.00 0.00 179.97 179.52 1j3y h LEU 105 N 0.27 0.86 -0.88 3.04 3.38 -1.18 -1.92 115.31 118.88 1j3y h LEU 105 Ca 0.08 -0.23 -0.07 0.00 0.09 0.00 0.00 57.88 57.76 1j3y h LEU 105 Cb 0.31 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.81 1j3y h LEU 105 CO 0.00 0.86 0.08 0.25 0.09 0.00 0.00 178.44 179.73 1j3y h LEU 106 N 0.81 0.86 -0.60 1.67 5.85 -1.12 -1.15 115.31 121.63 1j3y h LEU 106 Ca 0.18 -0.19 0.06 0.00 0.84 0.00 0.00 57.88 58.77 1j3y h LEU 106 Cb 0.34 -0.23 -0.05 0.00 0.37 0.00 0.00 40.66 41.08 1j3y h LEU 106 CO 0.00 0.88 0.30 1.23 -0.34 0.00 0.00 178.44 180.51 1j3y h GLY 107 N 1.00 0.86 1.63 3.75 0.00 -0.83 0.11 103.07 109.59 1j3y h GLY 107 Ca 0.18 -0.20 -0.17 0.00 0.00 0.00 0.00 47.33 47.14 1j3y h GLY 107 CO 0.01 0.10 -0.65 3.43 0.00 0.00 0.00 176.54 179.43 1j3y h ASN 108 N 0.56 0.43 -0.60 0.19 2.35 -0.66 -1.59 115.58 116.26 1j3y h ASN 108 Ca 0.27 -0.26 -0.06 0.00 -0.55 0.00 0.00 56.30 55.71 1j3y h ASN 108 Cb 0.21 -0.13 -0.02 0.00 0.05 0.00 0.00 38.32 38.43 1j3y h ASN 108 CO -0.20 0.97 0.15 0.58 -1.65 0.00 0.00 177.43 177.28 1j3y h VAL 109 N 0.27 1.25 -0.69 2.81 2.07 -0.85 -1.97 116.25 119.14 1j3y h VAL 109 Ca -0.01 -0.89 -0.02 0.00 0.82 0.00 0.00 66.70 66.60 1j3y h VAL 109 Cb 1.20 0.69 -0.03 0.00 -1.52 0.00 0.00 31.29 31.62 1j3y h VAL 109 CO 0.11 0.33 0.35 0.25 0.02 0.00 0.00 177.57 178.64 1j3y h LEU 110 N 0.86 0.88 -0.73 2.57 5.85 -0.44 0.83 115.31 125.13 1j3y h LEU 110 Ca 0.19 -0.12 0.03 0.00 0.84 0.00 0.00 57.88 58.83 1j3y h LEU 110 Cb 0.34 -0.23 -0.05 0.00 0.37 0.00 0.00 40.66 41.10 1j3y h LEU 110 CO 0.00 0.75 0.46 0.58 -0.34 0.00 0.00 178.44 179.89 1j3y h VAL 111 N 0.95 1.09 -0.78 1.05 2.07 -1.02 0.28 116.25 119.89 1j3y h VAL 111 Ca 0.24 -0.31 -0.04 0.00 0.82 0.00 0.00 66.70 67.41 1j3y h VAL 111 Cb 0.08 0.12 -0.04 0.00 -1.52 0.00 0.00 31.29 29.94 1j3y h VAL 111 CO -0.03 0.16 0.33 0.00 0.02 0.00 0.00 177.57 178.04 1j3y h VAL 113 N 1.13 1.27 -0.63 0.00 2.07 -0.24 0.66 116.25 120.52 1j3y h VAL 113 Ca 0.26 -1.06 0.00 0.00 0.82 0.00 0.00 66.70 66.72 1j3y h VAL 113 Cb 0.19 1.17 -0.03 0.00 -1.52 0.00 0.00 31.29 31.10 1j3y h VAL 113 CO -0.02 0.36 0.40 -0.07 0.02 0.00 0.00 177.57 178.26 1j3y h LEU 114 N 0.53 0.73 -0.37 2.57 3.38 -0.79 0.63 115.31 121.99 1j3y h LEU 114 Ca 0.11 -0.03 -0.00 0.00 0.09 0.00 0.00 57.88 58.04 1j3y h LEU 114 Cb 0.52 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.07 1j3y h LEU 114 CO 0.03 0.54 0.22 0.00 0.09 0.00 0.00 178.44 179.32 1j3y h ALA 115 N 1.22 0.47 -0.52 1.53 0.00 -1.00 0.23 119.26 121.20 1j3y h ALA 115 Ca 0.23 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.08 1j3y h ALA 115 Cb -0.07 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.54 1j3y h ALA 115 CO -0.05 -0.02 0.34 1.25 0.00 0.00 0.00 179.25 180.77 1j3y h HIS 116 N 0.48 0.64 -0.13 0.00 -0.00 -0.43 0.18 115.15 115.88 1j3y h HIS 116 Ca 0.13 0.02 -0.08 0.00 -0.00 0.00 0.00 60.37 60.43 1j3y h HIS 116 Cb 0.02 -0.22 0.00 0.00 -0.00 0.00 0.00 27.41 27.22 1j3y h HIS 116 CO -0.03 0.40 -0.24 1.25 -0.00 0.00 0.00 177.93 179.30 1j3y h HIS 117 N 0.69 0.50 0.00 5.26 6.17 -0.63 -3.33 115.15 123.80 1j3y h HIS 117 Ca 0.19 -0.18 0.00 0.00 0.71 0.00 0.00 60.37 61.10 1j3y h HIS 117 Cb -0.07 -0.09 0.00 0.00 2.52 0.00 0.00 27.41 29.77 1j3y h HIS 117 CO -0.04 0.86 -0.83 1.19 0.71 0.00 0.00 177.93 179.82 1j3y n PHE 118 N -4.46 0.44 -1.66 5.26 3.72 0.05 -5.03 117.46 115.78 1j3y n PHE 118 Ca -0.07 0.13 0.00 0.00 -0.05 0.00 0.00 57.45 57.46 1j3y n PHE 118 Cb 0.44 -0.57 0.00 0.00 -0.94 0.00 0.00 39.48 38.41 1j3y n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1j3y n GLY 119 N 1.34 3.14 0.32 1.37 0.00 0.05 -2.48 105.19 108.93 1j3y n GLY 119 Ca 0.02 -0.19 0.20 0.00 0.00 0.00 0.00 46.02 46.05 1j3y n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1j3y h LYS 120 N 0.00 0.00 0.00 1.61 2.10 -1.96 0.24 116.57 118.56 1j3y h LYS 120 Ca 0.00 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.61 1j3y h LYS 120 Cb 0.00 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.32 1j3y h LYS 120 CO 0.00 0.00 -0.20 1.49 -2.00 0.00 0.00 179.45 178.74 1j3y h GLU 121 N 0.00 0.00 -3.97 0.07 4.81 -1.88 -3.26 114.58 110.34 1j3y h GLU 121 Ca -0.00 0.00 -0.70 0.00 -0.13 0.00 0.00 59.36 58.53 1j3y h GLU 121 Cb 0.01 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.36 1j3y h GLU 121 CO 0.00 0.20 3.11 0.34 -0.73 0.00 0.00 179.01 181.93 1j3y n PHE 122 N -3.86 3.30 -1.27 0.92 7.35 0.07 -4.93 117.46 119.04 1j3y n PHE 122 Ca -0.02 -2.87 -0.30 0.00 -0.76 0.00 0.00 57.45 53.49 1j3y n PHE 122 Cb 0.29 -2.47 0.11 0.00 0.35 0.00 0.00 39.48 37.76 1j3y n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1j3y s THR 123 N 3.30 3.12 0.24 -2.13 -4.23 -1.23 -4.66 115.64 110.05 1j3y s THR 123 Ca 0.49 0.36 -0.05 0.00 -1.18 0.00 0.00 61.69 61.32 1j3y s THR 123 Cb 0.14 -2.88 0.20 0.00 1.34 0.00 0.00 72.50 71.31 1j3y s THR 123 CO -0.07 -0.47 1.76 -0.65 -0.54 0.00 0.00 174.62 174.65 1j3y h PRO 124 N -1.25 0.54 -0.56 3.99 0.11 -1.93 0.15 132.00 133.05 1j3y h PRO 124 Ca -0.46 -0.03 -0.04 0.00 0.11 0.00 0.00 66.00 65.58 1j3y h PRO 124 Cb 1.25 -0.12 -0.03 0.00 0.11 0.00 0.00 31.00 32.21 1j3y h PRO 124 CO 0.53 0.36 0.20 -1.35 -0.21 0.00 0.00 178.00 177.52 1j3y h PRO 125 N 0.56 0.83 -0.35 1.05 0.11 -1.99 0.12 132.00 132.31 1j3y h PRO 125 Ca 0.39 -0.14 -0.07 0.00 0.11 0.00 0.00 66.00 66.30 1j3y h PRO 125 Cb 0.50 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 31.46 1j3y h PRO 125 CO -0.33 0.70 -0.05 0.28 -0.21 0.00 0.00 178.00 178.39 1j3y h VAL 126 N 0.81 1.27 -0.37 3.15 2.07 -1.63 -2.30 116.25 119.25 1j3y h VAL 126 Ca 0.19 -1.07 0.05 0.00 0.82 0.00 0.00 66.70 66.68 1j3y h VAL 126 Cb 0.20 1.26 -0.04 0.00 -1.52 0.00 0.00 31.29 31.19 1j3y h VAL 126 CO -0.01 0.35 0.12 -0.61 0.02 0.00 0.00 177.57 177.44 1j3y h GLN 127 N 0.45 0.25 -0.88 1.57 4.15 -0.47 -1.18 115.11 119.01 1j3y h GLN 127 Ca 0.09 -0.02 0.10 0.00 0.77 0.00 0.00 58.65 59.60 1j3y h GLN 127 Cb 0.53 -0.06 -0.07 0.00 0.21 0.00 0.00 27.48 28.09 1j3y h GLN 127 CO 0.03 0.17 0.52 0.00 -1.93 0.00 0.00 178.83 177.62 1j3y h ALA 128 N 1.25 1.27 -0.22 3.38 0.00 -0.74 0.26 119.26 124.45 1j3y h ALA 128 Ca 0.17 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.09 1j3y h ALA 128 Cb 0.16 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1j3y h ALA 128 CO -0.19 0.16 0.07 0.00 0.00 0.00 0.00 179.25 179.29 1j3y h ALA 129 N 1.47 0.29 0.00 0.00 0.00 -1.02 -2.31 119.26 117.69 1j3y h ALA 129 Ca 0.42 -0.13 -0.03 0.00 0.00 0.00 0.00 54.91 55.16 1j3y h ALA 129 Cb 0.37 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.07 1j3y h ALA 129 CO -0.24 -0.09 -0.16 1.88 0.00 0.00 0.00 179.25 180.63 1j3y h TYR 130 N 0.19 0.00 -0.39 0.00 0.05 -0.40 -1.93 116.97 114.49 1j3y h TYR 130 Ca 0.07 0.00 -0.12 0.00 0.05 0.00 0.00 58.73 58.74 1j3y h TYR 130 Cb 0.23 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 37.95 1j3y h TYR 130 CO 0.00 0.16 -0.22 1.96 -1.05 0.00 0.00 178.16 179.01 1j3y h GLN 131 N 0.00 0.78 -0.64 4.88 1.08 -0.22 -0.36 115.11 120.63 1j3y h GLN 131 Ca -0.00 -0.31 -0.03 0.00 -1.45 0.00 0.00 58.65 56.85 1j3y h GLN 131 Cb 0.32 -0.04 -0.03 0.00 -0.05 0.00 0.00 27.48 27.68 1j3y h GLN 131 CO 0.02 0.93 0.29 0.87 -0.95 0.00 0.00 178.83 179.99 1j3y h LYS 132 N 0.68 0.94 -0.07 1.46 1.57 -0.92 -2.04 116.57 118.19 1j3y h LYS 132 Ca 0.09 -0.15 -0.00 0.00 -1.87 0.00 0.00 60.65 58.72 1j3y h LYS 132 Cb 0.73 -0.16 -0.00 0.00 0.08 0.00 0.00 32.23 32.88 1j3y h LYS 132 CO 0.06 0.77 0.03 0.28 -0.57 0.00 0.00 179.45 180.02 1j3y h VAL 133 N 0.90 1.12 -0.16 0.50 2.07 -0.84 -1.14 116.25 118.70 1j3y h VAL 133 Ca 0.22 -0.34 -0.14 0.00 0.82 0.00 0.00 66.70 67.26 1j3y h VAL 133 Cb 0.15 1.22 -0.01 0.00 -1.52 0.00 0.00 31.29 31.13 1j3y h VAL 133 CO -0.02 0.10 -0.50 1.62 0.02 0.00 0.00 177.57 178.79 1j3y h VAL 134 N -0.02 1.33 -0.30 2.57 3.04 -1.03 0.13 116.25 121.96 1j3y h VAL 134 Ca 0.02 -1.73 -0.05 0.00 -1.01 0.00 0.00 66.70 63.94 1j3y h VAL 134 Cb 0.13 1.75 -0.01 0.00 -2.01 0.00 0.00 31.29 31.15 1j3y h VAL 134 CO -0.00 0.53 -0.00 0.00 -1.01 0.00 0.00 177.57 177.08 1j3y h ALA 135 N 1.14 0.41 -0.58 3.17 0.00 -1.34 -0.79 119.26 121.26 1j3y h ALA 135 Ca 0.02 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.68 1j3y h ALA 135 Cb 0.99 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.64 1j3y h ALA 135 CO 0.09 0.16 0.35 0.78 0.00 0.00 0.00 179.25 180.63 1j3y h GLY 136 N 0.33 0.84 0.91 0.00 0.00 -0.78 0.93 103.07 105.30 1j3y h GLY 136 Ca 0.09 -0.35 -0.04 0.00 0.00 0.00 0.00 47.33 47.02 1j3y h GLY 136 CO 0.02 0.34 0.05 -2.08 0.00 0.00 0.00 176.54 174.87 1j3y h VAL 137 N 0.78 1.24 -0.67 4.60 2.07 -0.71 -0.37 116.25 123.19 1j3y h VAL 137 Ca 0.21 -0.83 -0.05 0.00 0.82 0.00 0.00 66.70 66.85 1j3y h VAL 137 Cb -0.01 1.13 -0.03 0.00 -1.52 0.00 0.00 31.29 30.86 1j3y h VAL 137 CO -0.04 0.28 0.23 0.00 0.02 0.00 0.00 177.57 178.06 1j3y h ALA 138 N 0.89 0.88 -0.61 1.67 0.00 -0.95 -0.68 119.26 120.46 1j3y h ALA 138 Ca 0.10 -0.20 -0.05 0.00 0.00 0.00 0.00 54.91 54.76 1j3y h ALA 138 Cb 0.35 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.86 1j3y h ALA 138 CO 0.01 0.53 0.18 -0.91 0.00 0.00 0.00 179.25 179.05 1j3y h ASN 139 N 0.97 0.87 -0.29 0.00 4.21 -0.69 -1.17 115.58 119.48 1j3y h ASN 139 Ca 0.22 -0.15 -0.02 0.00 1.21 0.00 0.00 56.30 57.55 1j3y h ASN 139 Cb 0.27 -0.23 -0.01 0.00 -1.12 0.00 0.00 38.32 37.23 1j3y h ASN 139 CO -0.01 0.83 0.09 0.00 -1.29 0.00 0.00 177.43 177.04 1j3y h ALA 140 N 1.29 0.38 0.00 -0.83 0.00 -0.67 -1.99 119.26 117.44 1j3y h ALA 140 Ca 0.20 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 1j3y h ALA 140 Cb 0.28 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 1j3y h ALA 140 CO -0.01 0.01 -0.15 -0.07 0.00 0.00 0.00 179.25 179.03 1j3y h LEU 141 N 0.30 0.00 0.00 0.00 3.38 -0.87 -2.02 115.31 116.11 1j3y h LEU 141 Ca 0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.06 1j3y h LEU 141 Cb 0.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.00 1j3y h LEU 141 CO -0.00 0.15 -0.21 0.00 0.09 0.00 0.00 178.44 178.46 1j3y h ALA 142 N 1.85 0.87 -0.05 1.53 0.00 -0.86 -3.40 119.26 119.20 1j3y h ALA 142 Ca -0.00 0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.79 1j3y h ALA 142 Cb 0.40 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 1j3y h ALA 142 CO 0.02 0.00 -0.50 1.25 0.00 0.00 0.00 179.25 180.02 1j3y h HIS 143 N 0.00 0.15 -0.45 0.00 6.17 -0.61 -2.67 115.15 117.73 1j3y h HIS 143 Ca 0.00 -0.05 0.00 0.00 0.71 0.00 0.00 60.37 61.03 1j3y h HIS 143 Cb 0.80 -0.03 0.00 0.00 2.52 0.00 0.00 27.41 30.70 1j3y h HIS 143 CO 0.00 0.61 0.00 1.63 0.71 0.00 0.00 177.93 180.88 1j3y n LYS 144 N -3.94 2.14 -2.25 5.26 4.76 -1.26 -4.94 118.16 117.93 1j3y n LYS 144 Ca -0.02 -1.76 -0.35 0.00 -2.87 0.00 0.00 58.31 53.31 1j3y n LYS 144 Cb 0.53 -1.40 0.00 0.00 -1.84 0.00 0.00 35.03 32.32 1j3y n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1j3y s TYR 145 N -1.40 2.68 0.00 2.13 1.51 -1.01 -4.73 117.35 116.53 1j3y s TYR 145 Ca 0.34 1.54 0.00 0.00 -1.01 0.00 0.00 57.07 57.94 1j3y s TYR 145 Cb 0.18 -3.31 0.00 0.00 -0.11 0.00 0.00 41.96 38.72 1j3y s TYR 145 CO 0.24 -1.60 0.00 -2.39 -1.11 0.00 0.00 175.55 170.69