#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 1.04 0.12 3.52 2.46 -1.26 -4.91 115.29 116.26 1j3y s HIS 2 Ca 0.00 -0.68 -0.25 0.00 0.47 0.00 0.00 55.06 54.61 1j3y s HIS 2 Cb 0.00 -1.01 -0.07 0.00 -0.13 0.00 0.00 32.58 31.37 1j3y s HIS 2 CO 0.00 -0.52 0.75 -0.51 -2.47 0.00 0.00 174.74 171.99 1j3y s LEU 3 N 1.85 4.55 0.71 8.88 1.02 -1.26 -5.06 118.68 129.37 1j3y s LEU 3 Ca 0.01 1.56 -0.13 0.00 0.02 0.00 0.00 54.13 55.59 1j3y s LEU 3 Cb -0.15 -3.24 0.03 0.00 0.02 0.00 0.00 46.19 42.84 1j3y s LEU 3 CO -0.07 0.16 1.10 0.28 0.02 0.00 0.00 176.35 177.84 1j3y s THR 4 N -0.84 3.25 0.32 5.49 -1.32 -1.26 -4.80 115.64 116.49 1j3y s THR 4 Ca 0.36 0.50 0.05 0.00 -1.21 0.00 0.00 61.69 61.39 1j3y s THR 4 Cb -0.22 -3.01 0.30 0.00 -1.51 0.00 0.00 72.50 68.07 1j3y s THR 4 CO 0.25 -0.44 1.85 -0.65 -2.21 0.00 0.00 174.62 173.42 1j3y h PRO 5 N -0.49 0.81 -0.29 7.08 0.11 -1.99 -0.44 132.00 136.79 1j3y h PRO 5 Ca -0.45 -0.05 -0.14 0.00 0.11 0.00 0.00 66.00 65.47 1j3y h PRO 5 Cb 1.24 -0.18 -0.01 0.00 0.11 0.00 0.00 31.00 32.16 1j3y h PRO 5 CO 0.53 0.54 -0.39 1.05 -0.21 0.00 0.00 178.00 179.52 1j3y h GLU 6 N 0.84 0.69 -0.24 1.05 9.09 -1.99 -2.30 114.58 121.72 1j3y h GLU 6 Ca 0.48 -0.35 -0.04 0.00 0.05 0.00 0.00 59.36 59.50 1j3y h GLU 6 Cb 0.62 0.01 -0.01 0.00 -1.65 0.00 0.00 28.75 27.72 1j3y h GLU 6 CO -0.24 0.96 -0.00 0.93 0.05 0.00 0.00 179.01 180.70 1j3y h GLU 7 N 0.57 0.42 -0.58 1.06 5.08 -1.78 -0.83 114.58 118.52 1j3y h GLU 7 Ca 0.05 -0.13 0.07 0.00 -1.00 0.00 0.00 59.36 58.35 1j3y h GLU 7 Cb 0.92 -0.04 -0.06 0.00 0.50 0.00 0.00 28.75 30.07 1j3y h GLU 7 CO 0.08 0.60 0.26 0.87 -1.00 0.00 0.00 179.01 179.82 1j3y h LYS 8 N 0.19 0.47 -0.38 2.33 1.57 -1.08 -0.25 116.57 119.42 1j3y h LYS 8 Ca 0.07 -0.03 -0.12 0.00 -1.87 0.00 0.00 60.65 58.70 1j3y h LYS 8 Cb 0.41 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.60 1j3y h LYS 8 CO 0.01 0.31 -0.23 0.66 -0.57 0.00 0.00 179.45 179.63 1j3y h SER 9 N 0.48 0.77 -0.59 0.86 4.64 -1.27 -1.75 113.55 116.69 1j3y h SER 9 Ca 0.27 -0.28 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1j3y h SER 9 Cb 0.26 -0.21 -0.03 0.00 -0.31 0.00 0.00 62.40 62.10 1j3y h SER 9 CO -0.23 0.98 0.38 0.00 -0.87 0.00 0.00 176.83 177.09 1j3y h ALA 10 N 1.08 0.75 0.47 5.18 0.00 -0.66 -1.19 119.26 124.88 1j3y h ALA 10 Ca 0.09 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1j3y h ALA 10 Cb 0.74 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1j3y h ALA 10 CO 0.06 0.20 -0.23 0.28 0.00 0.00 0.00 179.25 179.56 1j3y h VAL 11 N 0.80 0.53 -0.45 0.00 2.07 -0.71 -2.41 116.25 116.07 1j3y h VAL 11 Ca 0.21 -0.11 0.04 0.00 0.82 0.00 0.00 66.70 67.66 1j3y h VAL 11 Cb -0.07 0.58 -0.04 0.00 -1.52 0.00 0.00 31.29 30.24 1j3y h VAL 11 CO -0.04 0.02 0.22 0.74 0.02 0.00 0.00 177.57 178.53 1j3y h THR 12 N -0.70 0.96 -0.04 2.57 2.02 -1.28 -0.57 112.91 115.86 1j3y h THR 12 Ca -0.06 -0.15 0.02 0.00 0.77 0.00 0.00 66.41 66.98 1j3y h THR 12 Cb 0.52 0.48 -0.02 0.00 -1.74 0.00 0.00 68.15 67.38 1j3y h THR 12 CO 0.11 0.08 -0.08 0.00 0.37 0.00 0.00 175.52 176.00 1j3y h ALA 13 N 1.25 -0.05 -0.60 6.16 0.00 -1.20 -1.98 119.26 122.83 1j3y h ALA 13 Ca 0.20 0.02 -0.05 0.00 0.00 0.00 0.00 54.91 55.08 1j3y h ALA 13 Cb 0.11 0.15 -0.03 0.00 0.00 0.00 0.00 17.79 18.03 1j3y h ALA 13 CO -0.14 -0.56 0.17 1.25 0.00 0.00 0.00 179.25 179.97 1j3y h LEU 14 N -0.12 0.90 -1.06 0.00 6.46 -1.22 -3.18 115.31 117.09 1j3y h LEU 14 Ca 0.05 -0.22 -0.10 0.00 -0.12 0.00 0.00 57.88 57.49 1j3y h LEU 14 Cb 0.18 -0.24 -0.01 0.00 -0.73 0.00 0.00 40.66 39.86 1j3y h LEU 14 CO -0.11 0.88 -0.46 -0.25 -0.62 0.00 0.00 178.44 177.88 1j3y h TRP 15 N 0.87 0.00 0.00 1.25 2.91 -0.83 -0.56 115.95 119.58 1j3y h TRP 15 Ca 0.19 0.00 0.00 0.00 1.13 0.00 0.00 58.89 60.21 1j3y h TRP 15 Cb 0.32 0.00 0.00 0.00 -0.51 0.00 0.00 29.16 28.97 1j3y h TRP 15 CO 0.02 0.46 0.00 0.78 -1.03 0.00 0.00 178.44 178.67 1j3y h GLY 16 N 1.48 0.00 -1.35 2.65 0.00 -1.34 -1.57 103.07 102.95 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 0.06 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.88 1j3y n LYS 17 N -2.62 1.36 -2.85 4.80 5.02 -0.23 -5.00 118.16 118.64 1j3y n LYS 17 Ca -0.02 -1.53 -0.41 0.00 -2.02 0.00 0.00 58.31 54.34 1j3y n LYS 17 Cb 0.06 -1.32 -0.04 0.00 -0.02 0.00 0.00 35.03 33.71 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 -1.33 4.84 -0.68 -0.18 1.01 -0.59 -5.00 120.40 118.47 1j3y s VAL 18 Ca 0.20 1.81 -0.23 0.00 0.00 0.00 0.00 61.98 63.77 1j3y s VAL 18 Cb 0.14 -4.21 0.07 0.00 0.00 0.00 0.00 36.38 32.38 1j3y s VAL 18 CO 0.21 0.24 0.98 0.21 0.00 0.00 0.00 175.10 176.74 1j3y s ASN 19 N 0.62 6.19 0.36 3.32 3.84 -1.26 -4.91 114.94 123.09 1j3y s ASN 19 Ca 0.45 -1.03 0.03 0.00 0.21 0.00 0.00 52.86 52.52 1j3y s ASN 19 Cb -0.20 -2.42 0.67 0.00 -0.55 0.00 0.00 41.25 38.74 1j3y s ASN 19 CO 0.25 -1.44 2.01 0.58 -2.79 0.00 0.00 177.10 175.71 1j3y h VAL 20 N 5.98 1.14 -0.01 -5.21 2.07 -1.95 -0.60 116.25 117.67 1j3y h VAL 20 Ca -0.26 -0.28 -0.00 0.00 0.82 0.00 0.00 66.70 66.97 1j3y h VAL 20 Cb 1.07 0.25 -0.00 0.00 -1.52 0.00 0.00 31.29 31.08 1j3y h VAL 20 CO 1.18 0.15 0.00 0.44 0.02 0.00 0.00 177.57 179.37 1j3y h ASP 21 N 0.82 0.01 0.03 0.57 5.19 -1.91 0.16 116.42 121.28 1j3y h ASP 21 Ca 0.24 -0.07 -0.00 0.00 -0.62 0.00 0.00 57.03 56.57 1j3y h ASP 21 Cb -0.05 -0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.46 1j3y h ASP 21 CO -0.06 0.08 -0.01 -0.33 -3.12 0.00 0.00 179.24 175.80 1j3y h GLU 22 N -0.06 -0.03 -0.51 3.56 5.08 -1.92 -1.70 114.58 119.00 1j3y h GLU 22 Ca 0.00 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 58.27 1j3y h GLU 22 Cb 0.07 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.31 1j3y h GLU 22 CO -0.00 0.32 -0.07 0.28 -1.00 0.00 0.00 179.01 178.54 1j3y h VAL 23 N -0.39 1.26 0.02 3.13 2.07 -1.11 -0.53 116.25 120.70 1j3y h VAL 23 Ca -0.00 -1.17 -0.00 0.00 0.82 0.00 0.00 66.70 66.35 1j3y h VAL 23 Cb 0.37 0.94 0.00 0.00 -1.52 0.00 0.00 31.29 31.07 1j3y h VAL 23 CO 0.01 0.41 -0.01 1.23 0.02 0.00 0.00 177.57 179.23 1j3y h GLY 24 N 0.98 -0.03 1.13 2.17 0.00 -0.69 0.17 103.07 106.80 1j3y h GLY 24 Ca 0.14 0.01 -0.09 0.00 0.00 0.00 0.00 47.33 47.40 1j3y h GLY 24 CO 0.04 -0.01 0.05 -1.33 0.00 0.00 0.00 176.54 175.29 1j3y h GLY 25 N -0.07 1.14 0.96 4.60 0.00 -1.09 -2.07 103.07 106.53 1j3y h GLY 25 Ca -0.00 -0.79 -0.04 0.00 0.00 0.00 0.00 47.33 46.50 1j3y h GLY 25 CO 0.00 0.73 0.11 0.83 0.00 0.00 0.00 176.54 178.21 1j3y h GLU 26 N 0.98 0.73 -0.10 4.80 4.39 -0.96 -0.50 114.58 123.92 1j3y h GLU 26 Ca 0.18 -0.18 -0.02 0.00 0.34 0.00 0.00 59.36 59.69 1j3y h GLU 26 Cb 0.49 -0.10 -0.00 0.00 -0.10 0.00 0.00 28.75 29.04 1j3y h GLU 26 CO 0.02 0.73 -0.02 0.00 -1.16 0.00 0.00 179.01 178.57 1j3y h ALA 27 N 0.97 0.13 -0.42 3.43 0.00 -0.46 -0.03 119.26 122.89 1j3y h ALA 27 Ca 0.14 -0.22 -0.06 0.00 0.00 0.00 0.00 54.91 54.77 1j3y h ALA 27 Cb 0.33 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 1j3y h ALA 27 CO 0.00 -0.14 0.02 1.25 0.00 0.00 0.00 179.25 180.39 1j3y h LEU 28 N -0.14 0.70 -0.16 0.00 5.85 -1.41 -0.89 115.31 119.26 1j3y h LEU 28 Ca 0.02 -0.29 0.02 0.00 0.84 0.00 0.00 57.88 58.47 1j3y h LEU 28 Cb 0.43 -0.19 -0.02 0.00 0.37 0.00 0.00 40.66 41.25 1j3y h LEU 28 CO 0.01 0.82 0.03 1.23 -0.34 0.00 0.00 178.44 180.19 1j3y h GLY 29 N 0.56 0.18 1.75 3.75 0.00 -1.09 -1.92 103.07 106.30 1j3y h GLY 29 Ca 0.12 -0.01 -0.07 0.00 0.00 0.00 0.00 47.33 47.37 1j3y h GLY 29 CO 0.02 -0.00 -0.19 3.21 0.00 0.00 0.00 176.54 179.57 1j3y h ARG 30 N 0.09 0.30 -0.54 4.80 3.08 -0.88 -1.04 114.38 120.20 1j3y h ARG 30 Ca 0.07 -0.09 0.06 0.00 0.07 0.00 0.00 59.98 60.10 1j3y h ARG 30 Cb 0.07 -0.03 -0.05 0.00 0.08 0.00 0.00 29.97 30.03 1j3y h ARG 30 CO -0.10 0.49 0.25 1.25 -1.07 0.00 0.00 179.97 180.79 1j3y h LEU 31 N 0.28 0.33 -0.90 3.04 5.85 -0.74 0.19 115.31 123.36 1j3y h LEU 31 Ca 0.05 0.04 -0.10 0.00 0.84 0.00 0.00 57.88 58.71 1j3y h LEU 31 Cb 0.50 -0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.51 1j3y h LEU 31 CO 0.03 0.22 -0.47 -0.07 -0.34 0.00 0.00 178.44 177.81 1j3y h LEU 32 N 0.47 0.00 0.11 2.25 3.38 -0.55 -1.09 115.31 119.88 1j3y h LEU 32 Ca 0.25 0.00 -0.24 0.00 0.09 0.00 0.00 57.88 57.98 1j3y h LEU 32 Cb 0.21 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.96 1j3y h LEU 32 CO -0.21 0.47 -1.19 0.58 0.09 0.00 0.00 178.44 178.19 1j3y h VAL 33 N 0.00 1.18 0.02 1.22 2.07 -0.82 -3.27 116.25 116.65 1j3y h VAL 33 Ca -0.00 -2.42 -0.23 0.00 0.82 0.00 0.00 66.70 64.86 1j3y h VAL 33 Cb 0.95 2.84 0.00 0.00 -1.52 0.00 0.00 31.29 33.57 1j3y h VAL 33 CO 0.06 0.68 -0.99 0.58 0.02 0.00 0.00 177.57 177.92 1j3y h VAL 34 N -0.39 1.42 -2.47 2.57 2.07 -0.64 -3.37 116.25 115.44 1j3y h VAL 34 Ca -0.25 -2.55 -0.60 0.00 0.82 0.00 0.00 66.70 64.12 1j3y h VAL 34 Cb 1.67 2.51 -0.41 0.00 -1.52 0.00 0.00 31.29 33.54 1j3y h VAL 34 CO 0.06 0.76 -0.71 -1.22 0.02 0.00 0.00 177.57 176.48 1j3y n TYR 35 N -3.71 2.33 0.29 1.57 4.01 -0.41 -4.99 117.16 116.25 1j3y n TYR 35 Ca -0.07 -4.01 0.18 0.00 -0.16 0.00 0.00 57.90 53.84 1j3y n TYR 35 Cb 0.86 -0.44 0.89 0.00 -0.31 0.00 0.00 39.34 40.34 1j3y n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1j3y h PRO 36 N 4.71 0.00 0.00 -0.72 0.13 -1.73 -0.14 132.00 134.25 1j3y h PRO 36 Ca 0.17 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.30 1j3y h PRO 36 Cb 0.75 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.88 1j3y h PRO 36 CO 0.68 0.00 -0.01 0.11 -0.23 0.00 0.00 178.00 178.55 1j3y h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -1.35 115.95 114.34 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 0.11 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.35 1j3y h TRP 37 CO 0.00 0.01 0.00 0.25 0.09 0.00 0.00 178.44 178.79 1j3y n THR 38 N -3.17 0.90 0.23 0.12 -2.24 -0.07 -2.14 114.28 107.92 1j3y n THR 38 Ca -0.02 0.28 0.06 0.00 -2.27 0.00 0.00 64.05 62.10 1j3y n THR 38 Cb 0.16 -1.19 0.28 0.00 -2.10 0.00 0.00 70.33 67.49 1j3y n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1j3y n GLN 39 N -2.10 0.06 0.28 -0.78 6.02 -0.51 -3.42 117.38 116.93 1j3y n GLN 39 Ca 0.02 0.45 0.18 0.00 -0.01 0.00 0.00 57.00 57.64 1j3y n GLN 39 Cb 0.20 -1.66 0.96 0.00 1.02 0.00 0.00 30.24 30.76 1j3y n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1j3y h ARG 40 N 0.00 0.00 -0.01 -1.09 0.11 -1.65 -1.02 114.38 110.72 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 0.12 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.20 1j3y h ARG 40 CO 0.00 0.00 -0.11 1.19 0.10 0.00 0.00 179.97 181.15 1j3y n PHE 41 N -3.54 0.00 -2.12 4.08 3.72 -1.22 -4.37 117.46 114.01 1j3y n PHE 41 Ca -0.01 0.00 -0.01 0.00 -0.05 0.00 0.00 57.45 57.38 1j3y n PHE 41 Cb 0.19 -0.11 0.10 0.00 -0.94 0.00 0.00 39.48 38.72 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 -0.62 0.65 -0.06 1.38 3.72 -0.39 -4.78 117.46 117.37 1j3y n PHE 42 Ca 0.16 -1.41 0.14 0.00 -0.05 0.00 0.00 57.45 56.29 1j3y n PHE 42 Cb 0.30 -0.23 0.55 0.00 -0.94 0.00 0.00 39.48 39.16 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 1.43 0.28 0.00 -1.08 4.39 -1.76 -0.95 114.58 116.89 1j3y h GLU 43 Ca -0.03 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.66 1j3y h GLU 43 Cb 1.41 -0.06 0.00 0.00 -0.10 0.00 0.00 28.75 29.99 1j3y h GLU 43 CO 0.19 0.19 0.00 -1.13 -1.16 0.00 0.00 179.01 177.09 1j3y n SER 44 N -4.45 0.00 -0.07 1.42 3.41 -1.26 -3.39 113.62 109.28 1j3y n SER 44 Ca 0.10 0.13 0.14 0.00 -0.26 0.00 0.00 58.87 58.98 1j3y n SER 44 Cb 0.43 -0.36 0.64 0.00 -0.26 0.00 0.00 64.21 64.66 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 -1.36 0.00 -1.95 7.33 3.01 -0.36 -5.02 117.46 119.11 1j3y n PHE 45 Ca 0.10 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.56 1j3y n PHE 45 Cb 0.22 -0.23 0.00 0.00 -0.01 0.00 0.00 39.48 39.46 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 1.30 0.66 3.63 1.37 0.00 -1.22 -4.82 105.19 106.12 1j3y n GLY 46 Ca 0.14 -1.21 -0.43 0.00 0.00 0.00 0.00 46.02 44.52 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 6.64 -0.16 1.61 -1.08 -1.26 -4.84 116.67 113.59 1j3y s ASP 47 Ca 0.00 1.37 0.14 0.00 -0.52 0.00 0.00 52.55 53.54 1j3y s ASP 47 Cb 0.00 -2.54 0.41 0.00 -1.46 0.00 0.00 42.92 39.33 1j3y s ASP 47 CO 0.00 -1.08 1.20 0.18 0.52 0.00 0.00 175.17 176.00 1j3y n LEU 48 N 7.66 2.28 -0.12 -1.34 4.77 -1.26 -4.22 117.00 124.77 1j3y n LEU 48 Ca 0.15 -3.41 0.12 0.00 -0.03 0.00 0.00 56.01 52.85 1j3y n LEU 48 Cb 0.46 -0.40 0.29 0.00 -2.33 0.00 0.00 43.42 41.44 1j3y n LEU 48 CO 0.62 1.15 0.52 -1.54 -1.33 0.00 0.00 177.39 176.82 1j3y n SER 49 N -0.78 0.78 -4.04 -1.43 3.41 -1.26 -4.70 113.62 105.59 1j3y n SER 49 Ca 0.16 -0.59 -0.09 0.00 -0.26 0.00 0.00 58.87 58.09 1j3y n SER 49 Cb 0.78 0.23 -0.09 0.00 -0.26 0.00 0.00 64.21 64.87 1j3y n SER 49 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1j3y s THR 50 N -2.77 0.14 0.17 6.66 -4.23 -1.26 -5.04 115.64 109.32 1j3y s THR 50 Ca 0.17 -1.66 -0.14 0.00 -1.18 0.00 0.00 61.69 58.88 1j3y s THR 50 Cb 0.18 -1.70 0.07 0.00 1.34 0.00 0.00 72.50 72.39 1j3y s THR 50 CO 0.62 -0.65 1.75 -0.65 -0.54 0.00 0.00 174.62 175.15 1j3y h PRO 51 N 2.89 0.33 -0.27 3.99 0.11 -1.98 -1.17 132.00 135.90 1j3y h PRO 51 Ca -0.34 -0.02 -0.11 0.00 0.11 0.00 0.00 66.00 65.64 1j3y h PRO 51 Cb 1.18 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 32.21 1j3y h PRO 51 CO 0.59 0.22 -0.30 -0.44 -0.21 0.00 0.00 178.00 177.86 1j3y h ASP 52 N 0.34 0.56 -0.61 -2.05 3.45 -1.98 -0.17 116.42 115.96 1j3y h ASP 52 Ca 0.21 -0.21 -0.01 0.00 0.43 0.00 0.00 57.03 57.45 1j3y h ASP 52 Cb 0.20 -0.16 -0.03 0.00 -0.56 0.00 0.00 39.33 38.79 1j3y h ASP 52 CO -0.21 0.84 0.34 0.00 -1.57 0.00 0.00 179.24 178.64 1j3y h ALA 53 N 1.20 0.78 0.07 3.45 0.00 -1.79 -1.35 119.26 121.61 1j3y h ALA 53 Ca 0.06 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 54.87 1j3y h ALA 53 Cb 0.76 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.31 1j3y h ALA 53 CO 0.06 0.28 -0.03 0.28 0.00 0.00 0.00 179.25 179.84 1j3y h VAL 54 N 0.82 1.16 -0.38 0.00 2.07 -0.91 -2.55 116.25 116.45 1j3y h VAL 54 Ca 0.21 -0.79 -0.05 0.00 0.82 0.00 0.00 66.70 66.89 1j3y h VAL 54 Cb 0.02 1.67 -0.02 0.00 -1.52 0.00 0.00 31.29 31.45 1j3y h VAL 54 CO -0.04 0.20 0.02 0.24 0.02 0.00 0.00 177.57 178.01 1j3y h MET 55 N -0.45 0.60 -0.01 1.57 2.07 -0.93 -2.65 114.93 115.13 1j3y h MET 55 Ca -0.01 -0.13 0.00 0.00 -2.07 0.00 0.00 59.70 57.49 1j3y h MET 55 Cb 0.39 -0.09 0.00 0.00 -1.87 0.00 0.00 31.60 30.03 1j3y h MET 55 CO 0.01 0.60 -0.19 0.41 1.07 0.00 0.00 176.91 178.81 1j3y n GLY 56 N -0.86 -0.62 3.67 8.32 0.00 -0.52 -4.74 105.19 110.43 1j3y n GLY 56 Ca 0.02 -0.38 -0.42 0.00 0.00 0.00 0.00 46.02 45.24 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 -2.44 6.75 0.41 1.61 3.84 -0.96 -4.88 114.94 119.28 1j3y s ASN 57 Ca 0.27 2.13 0.09 0.00 0.21 0.00 0.00 52.86 55.56 1j3y s ASN 57 Cb 0.20 -2.54 0.91 0.00 -0.55 0.00 0.00 41.25 39.26 1j3y s ASN 57 CO 0.49 -0.85 2.02 -0.65 -2.79 0.00 0.00 177.10 175.32 1j3y h PRO 58 N 8.85 0.50 -0.06 0.43 0.11 -1.90 -1.26 132.00 138.67 1j3y h PRO 58 Ca -0.37 -0.03 -0.16 0.00 0.11 0.00 0.00 66.00 65.55 1j3y h PRO 58 Cb 1.17 -0.11 -0.01 0.00 0.11 0.00 0.00 31.00 32.15 1j3y h PRO 58 CO 0.94 0.33 -0.67 0.87 -0.21 0.00 0.00 178.00 179.27 1j3y h LYS 59 N 0.52 0.26 -0.37 1.05 1.57 -1.89 0.07 116.57 117.78 1j3y h LYS 59 Ca 0.21 -0.20 -0.02 0.00 -1.87 0.00 0.00 60.65 58.77 1j3y h LYS 59 Cb 0.17 0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.50 1j3y h LYS 59 CO -0.05 0.83 0.15 0.28 -0.57 0.00 0.00 179.45 180.08 1j3y h VAL 60 N 0.18 1.19 -0.28 0.50 2.07 -1.62 -0.11 116.25 118.18 1j3y h VAL 60 Ca -0.02 -0.60 -0.01 0.00 0.82 0.00 0.00 66.70 66.89 1j3y h VAL 60 Cb 1.20 0.89 -0.01 0.00 -1.52 0.00 0.00 31.29 31.85 1j3y h VAL 60 CO 0.10 0.21 0.15 0.11 0.02 0.00 0.00 177.57 178.17 1j3y h LYS 61 N 0.46 0.40 -0.45 1.57 1.57 -1.06 0.70 116.57 119.75 1j3y h LYS 61 Ca 0.12 -0.05 -0.09 0.00 -1.87 0.00 0.00 60.65 58.77 1j3y h LYS 61 Cb 0.20 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.42 1j3y h LYS 61 CO -0.01 0.36 -0.06 0.00 -0.57 0.00 0.00 179.45 179.18 1j3y h ALA 62 N 1.02 0.61 -0.47 3.86 0.00 -0.91 -1.59 119.26 121.78 1j3y h ALA 62 Ca 0.10 -0.30 -0.12 0.00 0.00 0.00 0.00 54.91 54.59 1j3y h ALA 62 Cb 0.08 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 1j3y h ALA 62 CO -0.01 0.46 -0.16 1.25 0.00 0.00 0.00 179.25 180.79 1j3y h HIS 63 N 0.67 1.06 -0.78 0.00 -0.00 -0.85 -1.28 115.15 113.98 1j3y h HIS 63 Ca 0.12 -0.24 0.07 0.00 -0.00 0.00 0.00 60.37 60.32 1j3y h HIS 63 Cb 0.58 -0.25 -0.06 0.00 -0.00 0.00 0.00 27.41 27.67 1j3y h HIS 63 CO 0.04 1.04 0.45 0.78 -0.00 0.00 0.00 177.93 180.24 1j3y h GLY 64 N 0.78 1.17 1.02 5.26 0.00 -0.74 0.58 103.07 111.15 1j3y h GLY 64 Ca 0.11 -0.31 -0.05 0.00 0.00 0.00 0.00 47.33 47.08 1j3y h GLY 64 CO 0.05 0.18 0.20 1.70 0.00 0.00 0.00 176.54 178.67 1j3y h LYS 65 N 0.80 1.01 -0.10 4.80 3.64 -1.06 -0.67 116.57 124.99 1j3y h LYS 65 Ca 0.35 -0.22 -0.01 0.00 -1.27 0.00 0.00 60.65 59.51 1j3y h LYS 65 Cb 0.24 -0.14 -0.00 0.00 -0.41 0.00 0.00 32.23 31.91 1j3y h LYS 65 CO -0.20 0.88 0.04 -0.22 -2.27 0.00 0.00 179.45 177.68 1j3y h LYS 66 N 0.93 0.16 -0.29 1.90 3.64 -0.53 0.74 116.57 123.11 1j3y h LYS 66 Ca 0.21 -0.03 0.02 0.00 -1.27 0.00 0.00 60.65 59.58 1j3y h LYS 66 Cb 0.30 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 32.07 1j3y h LYS 66 CO -0.01 0.29 0.14 0.28 -2.27 0.00 0.00 179.45 177.88 1j3y h VAL 67 N -0.01 0.98 0.00 2.00 2.07 -0.86 -2.19 116.25 118.25 1j3y h VAL 67 Ca 0.03 -0.10 -0.02 0.00 0.82 0.00 0.00 66.70 67.43 1j3y h VAL 67 Cb 0.19 0.66 -0.00 0.00 -1.52 0.00 0.00 31.29 30.62 1j3y h VAL 67 CO -0.00 0.05 -0.11 0.25 0.02 0.00 0.00 177.57 177.78 1j3y h LEU 68 N 0.30 0.00 -0.53 2.57 5.85 -1.02 -1.35 115.31 121.13 1j3y h LEU 68 Ca 0.12 0.00 -0.05 0.00 0.84 0.00 0.00 57.88 58.79 1j3y h LEU 68 Cb 0.04 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.05 1j3y h LEU 68 CO -0.09 0.11 0.14 1.23 -0.34 0.00 0.00 178.44 179.50 1j3y h GLY 69 N 3.42 0.89 1.14 3.75 0.00 -0.57 0.21 103.07 111.91 1j3y h GLY 69 Ca -0.00 -0.55 -0.09 0.00 0.00 0.00 0.00 47.33 46.69 1j3y h GLY 69 CO 0.01 0.51 0.04 0.00 0.00 0.00 0.00 176.54 177.10 1j3y h ALA 70 N 1.01 0.91 -0.22 3.60 0.00 -1.03 -0.93 119.26 122.60 1j3y h ALA 70 Ca 0.17 -0.29 0.03 0.00 0.00 0.00 0.00 54.91 54.82 1j3y h ALA 70 Cb 0.31 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 1j3y h ALA 70 CO -0.00 0.66 0.03 0.35 0.00 0.00 0.00 179.25 180.28 1j3y h PHE 71 N 0.96 0.05 -0.38 0.00 3.04 -1.15 -1.85 116.94 117.61 1j3y h PHE 71 Ca 0.18 0.01 0.05 0.00 3.98 0.00 0.00 57.97 62.20 1j3y h PHE 71 Cb 0.51 0.01 -0.05 0.00 2.56 0.00 0.00 35.95 38.98 1j3y h PHE 71 CO 0.03 0.00 0.09 1.03 -2.02 0.00 0.00 178.31 177.45 1j3y h SER 72 N 0.11 0.05 -0.82 0.41 0.87 -0.65 -1.94 113.55 111.57 1j3y h SER 72 Ca 0.10 0.06 -0.01 0.00 -1.23 0.00 0.00 61.79 60.70 1j3y h SER 72 Cb 0.11 0.07 -0.04 0.00 -0.44 0.00 0.00 62.40 62.10 1j3y h SER 72 CO -0.14 0.06 0.47 0.44 -0.53 0.00 0.00 176.83 177.13 1j3y h ASP 73 N 0.22 1.02 0.24 6.23 3.32 -0.99 -2.06 116.42 124.41 1j3y h ASP 73 Ca 0.18 -0.08 -0.01 0.00 0.02 0.00 0.00 57.03 57.14 1j3y h ASP 73 Cb 0.20 -0.26 -0.00 0.00 0.22 0.00 0.00 39.33 39.49 1j3y h ASP 73 CO -0.22 0.81 -0.05 1.23 -1.72 0.00 0.00 179.24 179.29 1j3y h GLY 74 N 1.17 0.00 2.00 2.75 0.00 -0.56 -2.17 103.07 106.26 1j3y h GLY 74 Ca 0.29 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.62 1j3y h GLY 74 CO -0.05 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.53 1j3y n LEU 75 N -3.53 0.11 -0.32 3.11 4.77 -0.77 -1.18 117.00 119.18 1j3y n LEU 75 Ca -0.02 0.53 0.15 0.00 -0.03 0.00 0.00 56.01 56.63 1j3y n LEU 75 Cb 0.16 -0.52 0.66 0.00 -2.33 0.00 0.00 43.42 41.40 1j3y n LEU 75 CO 0.27 -0.35 0.95 0.00 -1.33 0.00 0.00 177.39 176.92 1j3y n ALA 76 N -1.54 2.62 -2.67 -1.18 0.00 -0.82 -4.26 120.51 112.66 1j3y n ALA 76 Ca 0.03 -0.36 -0.06 0.00 0.00 0.00 0.00 53.44 53.04 1j3y n ALA 76 Cb 0.15 -1.28 0.04 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 -0.22 1.57 0.25 0.00 8.25 -0.33 -4.93 115.22 119.82 1j3y n HIS 77 Ca 0.21 -2.23 0.12 0.00 -0.26 0.00 0.00 57.72 55.56 1j3y n HIS 77 Cb 0.27 -0.26 0.77 0.00 1.12 0.00 0.00 29.99 31.90 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 2.56 0.00 -0.66 2.41 4.07 -1.74 0.12 115.31 122.07 1j3y h LEU 78 Ca -0.03 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.93 1j3y h LEU 78 Cb 1.30 0.00 0.00 0.00 1.08 0.00 0.00 40.66 43.04 1j3y h LEU 78 CO 0.33 0.00 -0.03 0.47 -1.08 0.00 0.00 178.44 178.13 1j3y n ASP 79 N -4.19 1.06 -2.67 -0.43 8.00 -1.26 -4.26 116.55 112.80 1j3y n ASP 79 Ca -0.02 -1.26 -0.08 0.00 0.71 0.00 0.00 54.79 54.14 1j3y n ASP 79 Cb 0.14 0.01 0.04 0.00 -0.02 0.00 0.00 41.12 41.29 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 -0.24 1.04 -0.16 -2.24 5.15 0.39 -4.96 115.26 114.24 1j3y n ASN 80 Ca 0.19 -2.65 -0.10 0.00 -0.60 0.00 0.00 54.58 51.42 1j3y n ASN 80 Cb 0.30 -0.34 -0.00 0.00 -0.53 0.00 0.00 39.78 39.20 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 2.86 0.76 -0.46 1.20 3.38 -1.70 -0.99 115.31 120.36 1j3y h LEU 81 Ca -0.12 -0.29 0.02 0.00 0.09 0.00 0.00 57.88 57.57 1j3y h LEU 81 Cb 1.20 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 41.71 1j3y h LEU 81 CO 0.42 0.87 0.28 0.11 0.09 0.00 0.00 178.44 180.21 1j3y h LYS 82 N 0.63 0.55 -0.32 1.13 1.57 -1.88 -0.39 116.57 117.86 1j3y h LYS 82 Ca 0.13 -0.03 -0.00 0.00 -1.87 0.00 0.00 60.65 58.88 1j3y h LYS 82 Cb 0.46 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.64 1j3y h LYS 82 CO 0.02 0.36 0.20 0.78 -0.57 0.00 0.00 179.45 180.24 1j3y h GLY 83 N 0.57 0.47 1.74 3.86 0.00 -1.93 -1.45 103.07 106.33 1j3y h GLY 83 Ca 0.18 -0.19 -0.09 0.00 0.00 0.00 0.00 47.33 47.23 1j3y h GLY 83 CO -0.07 0.19 -0.28 -0.84 0.00 0.00 0.00 176.54 175.53 1j3y h THR 84 N 0.42 1.26 -0.31 4.70 2.02 -0.82 -3.02 112.91 117.16 1j3y h THR 84 Ca 0.12 -1.23 0.00 0.00 0.77 0.00 0.00 66.41 66.07 1j3y h THR 84 Cb 0.01 1.45 0.00 0.00 -1.74 0.00 0.00 68.15 67.87 1j3y h THR 84 CO -0.02 0.38 0.00 0.49 0.37 0.00 0.00 175.52 176.73 1j3y n PHE 85 N -4.13 0.39 -0.08 3.16 3.72 -0.19 -4.60 117.46 115.73 1j3y n PHE 85 Ca -0.01 -0.20 -0.08 0.00 -0.05 0.00 0.00 57.45 57.11 1j3y n PHE 85 Cb 0.39 -0.00 -0.01 0.00 -0.94 0.00 0.00 39.48 38.93 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 4.39 0.35 -0.57 4.37 0.00 -1.12 0.19 119.26 126.87 1j3y h ALA 86 Ca 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 1j3y h ALA 86 Cb 0.97 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.70 1j3y h ALA 86 CO 0.00 -0.26 0.35 1.15 0.00 0.00 0.00 179.25 180.49 1j3y h THR 87 N 0.29 1.17 -0.18 0.00 2.02 -1.81 -1.39 112.91 113.00 1j3y h THR 87 Ca 0.12 -0.36 -0.09 0.00 0.77 0.00 0.00 66.41 66.86 1j3y h THR 87 Cb 0.06 0.38 -0.01 0.00 -1.74 0.00 0.00 68.15 66.83 1j3y h THR 87 CO -0.10 0.17 -0.26 0.25 0.37 0.00 0.00 175.52 175.95 1j3y h LEU 88 N 0.77 0.34 0.16 2.58 5.85 -1.72 -2.10 115.31 121.19 1j3y h LEU 88 Ca 0.21 -0.11 -0.01 0.00 0.84 0.00 0.00 57.88 58.81 1j3y h LEU 88 Cb -0.03 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 40.91 1j3y h LEU 88 CO -0.04 0.60 -0.07 -1.28 -0.34 0.00 0.00 178.44 177.31 1j3y h SER 89 N 0.31 -0.18 -0.87 1.25 0.87 -0.16 -0.67 113.55 114.10 1j3y h SER 89 Ca 0.05 -0.09 0.12 0.00 -1.23 0.00 0.00 61.79 60.64 1j3y h SER 89 Cb 0.63 0.05 -0.08 0.00 -0.44 0.00 0.00 62.40 62.55 1j3y h SER 89 CO 0.04 -0.02 0.50 -0.33 -0.53 0.00 0.00 176.83 176.49 1j3y h GLU 90 N -0.32 0.75 -0.28 2.24 5.08 -1.17 -1.45 114.58 119.43 1j3y h GLU 90 Ca -0.02 -0.05 -0.03 0.00 -1.00 0.00 0.00 59.36 58.27 1j3y h GLU 90 Cb 0.25 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.32 1j3y h GLU 90 CO 0.04 0.50 0.06 1.25 -1.00 0.00 0.00 179.01 179.86 1j3y h LEU 91 N 0.77 0.42 -1.19 1.33 5.85 -1.07 0.32 115.31 121.75 1j3y h LEU 91 Ca 0.44 -0.24 -0.07 0.00 0.84 0.00 0.00 57.88 58.85 1j3y h LEU 91 Cb 0.50 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.41 1j3y h LEU 91 CO -0.29 0.55 -0.23 0.45 -0.34 0.00 0.00 178.44 178.58 1j3y h HIS 92 N 0.28 0.29 0.23 1.25 3.86 -0.61 -0.97 115.15 119.48 1j3y h HIS 92 Ca 0.09 -0.05 -0.01 0.00 -1.16 0.00 0.00 60.37 59.23 1j3y h HIS 92 Cb 0.29 -0.08 0.00 0.00 1.06 0.00 0.00 27.41 28.69 1j3y h HIS 92 CO 0.01 0.49 -0.11 0.00 0.86 0.00 0.00 177.93 179.18 1j3y h ASP 94 N -0.72 0.93 0.06 0.00 3.32 -0.94 -2.98 116.42 116.09 1j3y h ASP 94 Ca -0.03 -0.60 -0.37 0.00 0.02 0.00 0.00 57.03 56.05 1j3y h ASP 94 Cb 0.24 -0.27 -0.04 0.00 0.22 0.00 0.00 39.33 39.47 1j3y h ASP 94 CO 0.05 1.37 -2.16 1.17 -1.72 0.00 0.00 179.24 177.95 1j3y n LYS 95 N -3.99 0.69 0.00 3.56 3.00 -0.44 -4.67 118.16 116.32 1j3y n LYS 95 Ca -0.06 0.25 0.11 0.00 -0.00 0.00 0.00 58.31 58.60 1j3y n LYS 95 Cb 0.69 -1.62 -0.14 0.00 0.00 0.00 0.00 35.03 33.96 1j3y n LYS 95 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 1j3y n LEU 96 N -3.54 0.27 -3.92 3.14 4.77 -0.80 -4.99 117.00 111.93 1j3y n LEU 96 Ca -0.39 -0.07 -0.26 0.00 -0.03 0.00 0.00 56.01 55.26 1j3y n LEU 96 Cb 0.98 -0.01 -0.00 0.00 -2.33 0.00 0.00 43.42 42.06 1j3y n LEU 96 CO 0.31 0.04 -0.13 1.41 -1.33 0.00 0.00 177.39 177.69 1j3y n HIS 97 N -2.13 -1.79 -3.24 -1.77 8.25 -0.07 -4.95 115.22 109.52 1j3y n HIS 97 Ca -0.02 0.79 -0.43 0.00 -0.26 0.00 0.00 57.72 57.81 1j3y n HIS 97 Cb 0.52 -3.85 -0.08 0.00 1.12 0.00 0.00 29.99 27.70 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 -3.75 4.99 -0.06 1.59 1.01 -0.50 -5.03 120.40 118.66 1j3y s VAL 98 Ca 0.15 -0.09 -0.38 0.00 0.00 0.00 0.00 61.98 61.67 1j3y s VAL 98 Cb -0.08 -4.08 -0.16 0.00 0.00 0.00 0.00 36.38 32.06 1j3y s VAL 98 CO 0.87 -0.44 1.55 -0.67 0.00 0.00 0.00 175.10 176.41 1j3y n ASP 99 N 5.84 2.18 0.18 3.32 -0.08 -1.26 -4.73 116.55 121.99 1j3y n ASP 99 Ca -0.05 1.09 0.13 0.00 -1.51 0.00 0.00 54.79 54.44 1j3y n ASP 99 Cb 0.48 -1.20 0.64 0.00 2.34 0.00 0.00 41.12 43.38 1j3y n ASP 99 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1j3y h PRO 100 N 6.02 0.00 -0.56 -0.67 0.11 -1.96 -1.16 132.00 133.79 1j3y h PRO 100 Ca -0.47 0.00 0.15 0.00 0.11 0.00 0.00 66.00 65.79 1j3y h PRO 100 Cb 1.32 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.40 1j3y h PRO 100 CO 0.87 0.00 0.39 1.49 -0.21 0.00 0.00 178.00 180.54 1j3y h GLU 101 N 0.00 0.08 -0.69 1.05 4.57 -1.97 -0.87 114.58 116.75 1j3y h GLU 101 Ca 0.00 -0.00 0.07 0.00 -1.18 0.00 0.00 59.36 58.25 1j3y h GLU 101 Cb 0.07 -0.02 -0.04 0.00 -0.16 0.00 0.00 28.75 28.60 1j3y h GLU 101 CO 0.00 0.05 0.46 -0.91 -1.18 0.00 0.00 179.01 177.43 1j3y h ASN 102 N 0.08 0.60 -0.25 1.04 4.21 -1.56 -1.01 115.58 118.69 1j3y h ASN 102 Ca 0.27 0.01 -0.13 0.00 1.21 0.00 0.00 56.30 57.65 1j3y h ASN 102 Cb 0.95 -0.12 -0.01 0.00 -1.12 0.00 0.00 38.32 38.01 1j3y h ASN 102 CO -0.02 0.38 -0.30 -0.26 -1.29 0.00 0.00 177.43 175.94 1j3y h PHE 103 N 0.68 0.88 -0.31 1.19 0.04 -1.35 -1.30 116.94 116.77 1j3y h PHE 103 Ca 0.30 -0.23 -0.05 0.00 2.80 0.00 0.00 57.97 60.80 1j3y h PHE 103 Cb 0.32 -0.20 -0.01 0.00 2.20 0.00 0.00 35.95 38.26 1j3y h PHE 103 CO -0.00 0.96 -0.01 0.00 -0.60 0.00 0.00 178.31 178.66 1j3y h ARG 104 N 0.64 0.55 -0.57 1.51 3.08 -1.29 -1.12 114.38 117.18 1j3y h ARG 104 Ca 0.07 -0.18 0.00 0.00 0.07 0.00 0.00 59.98 59.94 1j3y h ARG 104 Cb 0.83 -0.05 -0.03 0.00 0.08 0.00 0.00 29.97 30.80 1j3y h ARG 104 CO 0.07 0.70 0.37 -0.07 -1.07 0.00 0.00 179.97 179.97 1j3y h LEU 105 N 0.34 0.67 -0.73 3.04 3.38 -1.14 -1.89 115.31 118.98 1j3y h LEU 105 Ca 0.09 -0.03 -0.06 0.00 0.09 0.00 0.00 57.88 57.96 1j3y h LEU 105 Cb 0.46 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.01 1j3y h LEU 105 CO 0.02 0.50 0.21 0.25 0.09 0.00 0.00 178.44 179.51 1j3y h LEU 106 N 0.77 1.08 -0.48 1.67 5.85 -1.14 -0.91 115.31 122.15 1j3y h LEU 106 Ca 0.21 -0.22 0.04 0.00 0.84 0.00 0.00 57.88 58.75 1j3y h LEU 106 Cb -0.06 -0.28 -0.04 0.00 0.37 0.00 0.00 40.66 40.64 1j3y h LEU 106 CO -0.04 1.02 0.25 1.23 -0.34 0.00 0.00 178.44 180.56 1j3y h GLY 107 N 1.09 0.68 1.00 3.75 0.00 -0.91 0.22 103.07 108.90 1j3y h GLY 107 Ca 0.23 -0.18 -0.02 0.00 0.00 0.00 0.00 47.33 47.37 1j3y h GLY 107 CO -0.00 0.12 0.34 3.43 0.00 0.00 0.00 176.54 180.43 1j3y h ASN 108 N 0.50 0.85 -0.67 0.19 2.35 -0.86 -1.42 115.58 116.52 1j3y h ASN 108 Ca 0.21 -0.12 -0.02 0.00 -0.55 0.00 0.00 56.30 55.83 1j3y h ASN 108 Cb 0.10 -0.22 -0.03 0.00 0.05 0.00 0.00 38.32 38.22 1j3y h ASN 108 CO -0.14 0.73 0.35 0.58 -1.65 0.00 0.00 177.43 177.30 1j3y h VAL 109 N 0.92 1.22 -0.69 2.81 2.07 -0.77 -1.95 116.25 119.85 1j3y h VAL 109 Ca 0.23 -0.56 0.00 0.00 0.82 0.00 0.00 66.70 67.19 1j3y h VAL 109 Cb 0.08 0.36 -0.03 0.00 -1.52 0.00 0.00 31.29 30.18 1j3y h VAL 109 CO -0.03 0.24 0.45 0.25 0.02 0.00 0.00 177.57 178.50 1j3y h LEU 110 N 0.92 0.80 -0.89 2.57 5.85 -0.28 0.12 115.31 124.41 1j3y h LEU 110 Ca 0.23 -0.03 0.02 0.00 0.84 0.00 0.00 57.88 58.94 1j3y h LEU 110 Cb 0.07 -0.20 -0.05 0.00 0.37 0.00 0.00 40.66 40.85 1j3y h LEU 110 CO -0.03 0.59 0.58 0.58 -0.34 0.00 0.00 178.44 179.82 1j3y h VAL 111 N 0.94 1.19 -0.71 1.05 2.07 -0.93 0.02 116.25 119.88 1j3y h VAL 111 Ca 0.25 -0.40 -0.04 0.00 0.82 0.00 0.00 66.70 67.33 1j3y h VAL 111 Cb -0.09 -0.07 -0.03 0.00 -1.52 0.00 0.00 31.29 29.57 1j3y h VAL 111 CO -0.05 0.21 0.29 0.00 0.02 0.00 0.00 177.57 178.04 1j3y h VAL 113 N 1.02 1.27 -0.40 0.00 2.07 -0.18 0.12 116.25 120.16 1j3y h VAL 113 Ca 0.24 -1.32 -0.06 0.00 0.82 0.00 0.00 66.70 66.37 1j3y h VAL 113 Cb 0.18 1.03 -0.01 0.00 -1.52 0.00 0.00 31.29 30.97 1j3y h VAL 113 CO -0.02 0.46 0.01 -0.07 0.02 0.00 0.00 177.57 177.97 1j3y h LEU 114 N 0.90 0.68 -0.57 2.57 3.38 -0.80 -1.48 115.31 119.99 1j3y h LEU 114 Ca 0.13 -0.30 0.01 0.00 0.09 0.00 0.00 57.88 57.80 1j3y h LEU 114 Cb 0.74 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 41.27 1j3y h LEU 114 CO 0.06 0.82 0.38 0.00 0.09 0.00 0.00 178.44 179.78 1j3y h ALA 115 N 0.89 0.73 -0.64 1.53 0.00 -1.10 0.59 119.26 121.26 1j3y h ALA 115 Ca 0.11 -0.04 0.03 0.00 0.00 0.00 0.00 54.91 55.01 1j3y h ALA 115 Cb 0.47 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 17.99 1j3y h ALA 115 CO 0.02 0.15 0.39 1.25 0.00 0.00 0.00 179.25 181.06 1j3y h HIS 116 N 0.77 0.73 -0.02 0.00 -0.00 -0.55 -0.06 115.15 116.02 1j3y h HIS 116 Ca 0.21 0.02 -0.03 0.00 -0.00 0.00 0.00 60.37 60.57 1j3y h HIS 116 Cb -0.08 -0.24 0.00 0.00 -0.00 0.00 0.00 27.41 27.10 1j3y h HIS 116 CO -0.04 0.42 -0.12 1.25 -0.00 0.00 0.00 177.93 179.44 1j3y h HIS 117 N 0.77 0.16 0.00 5.26 6.17 -1.06 -3.35 115.15 123.10 1j3y h HIS 117 Ca 0.26 -0.07 0.00 0.00 0.71 0.00 0.00 60.37 61.26 1j3y h HIS 117 Cb 0.02 -0.02 0.00 0.00 2.52 0.00 0.00 27.41 29.93 1j3y h HIS 117 CO -0.05 0.77 -0.42 0.74 0.71 0.00 0.00 177.93 179.68 1j3y h PHE 118 N -0.49 0.00 0.00 5.26 0.04 -0.89 -3.49 116.94 117.36 1j3y h PHE 118 Ca -0.01 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.76 1j3y h PHE 118 Cb 0.79 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.94 1j3y h PHE 118 CO 0.15 0.00 0.00 0.41 -0.60 0.00 0.00 178.31 178.27 1j3y n GLY 119 N 1.24 3.37 0.30 -1.45 0.00 -0.04 -2.07 105.19 106.54 1j3y n GLY 119 Ca 0.03 -0.08 0.17 0.00 0.00 0.00 0.00 46.02 46.14 1j3y n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1j3y h LYS 120 N 0.00 0.00 0.00 1.61 3.64 -1.95 -0.49 116.57 119.38 1j3y h LYS 120 Ca 0.00 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.36 1j3y h LYS 120 Cb 0.00 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 31.82 1j3y h LYS 120 CO 0.00 0.03 -0.11 1.49 -2.27 0.00 0.00 179.45 178.58 1j3y h GLU 121 N 0.00 0.00 -3.67 1.90 4.81 -1.81 -3.25 114.58 112.56 1j3y h GLU 121 Ca -0.00 0.00 -0.73 0.00 -0.13 0.00 0.00 59.36 58.50 1j3y h GLU 121 Cb 0.10 0.00 -0.08 0.00 0.63 0.00 0.00 28.75 29.40 1j3y h GLU 121 CO 0.00 0.11 2.75 0.34 -0.73 0.00 0.00 179.01 181.48 1j3y n PHE 122 N -3.42 3.18 -0.88 0.92 7.35 -0.19 -4.94 117.46 119.48 1j3y n PHE 122 Ca -0.01 -2.91 -0.29 0.00 -0.76 0.00 0.00 57.45 53.48 1j3y n PHE 122 Cb 0.28 -2.29 0.18 0.00 0.35 0.00 0.00 39.48 38.01 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 1.86 2.29 0.21 -2.13 -4.23 -1.23 -4.65 115.64 107.75 1j3y s THR 123 Ca 0.46 0.09 -0.09 0.00 -1.18 0.00 0.00 61.69 60.97 1j3y s THR 123 Cb 0.13 -2.35 0.15 0.00 1.34 0.00 0.00 72.50 71.77 1j3y s THR 123 CO -0.05 -0.12 1.73 -0.65 -0.54 0.00 0.00 174.62 174.99 1j3y h PRO 124 N -2.00 0.35 -0.63 3.99 0.11 -1.93 0.26 132.00 132.14 1j3y h PRO 124 Ca -0.53 -0.02 -0.02 0.00 0.11 0.00 0.00 66.00 65.54 1j3y h PRO 124 Cb 1.30 -0.08 -0.03 0.00 0.11 0.00 0.00 31.00 32.30 1j3y h PRO 124 CO 0.51 0.23 0.31 -1.35 -0.21 0.00 0.00 178.00 177.49 1j3y h PRO 125 N 0.36 0.89 -0.27 1.05 0.11 -1.99 -0.63 132.00 131.52 1j3y h PRO 125 Ca 0.31 -0.11 -0.03 0.00 0.11 0.00 0.00 66.00 66.28 1j3y h PRO 125 Cb 0.41 -0.17 -0.01 0.00 0.11 0.00 0.00 31.00 31.34 1j3y h PRO 125 CO -0.33 0.68 0.04 0.28 -0.21 0.00 0.00 178.00 178.45 1j3y h VAL 126 N 0.89 1.23 -0.53 3.15 2.07 -1.71 -2.31 116.25 119.04 1j3y h VAL 126 Ca 0.22 -0.80 0.05 0.00 0.82 0.00 0.00 66.70 66.98 1j3y h VAL 126 Cb 0.08 1.25 -0.05 0.00 -1.52 0.00 0.00 31.29 31.05 1j3y h VAL 126 CO -0.03 0.26 0.28 -0.61 0.02 0.00 0.00 177.57 177.48 1j3y h GLN 127 N 0.25 0.52 -0.81 1.57 4.15 -0.74 -1.09 115.11 118.97 1j3y h GLN 127 Ca 0.08 -0.03 0.06 0.00 0.77 0.00 0.00 58.65 59.53 1j3y h GLN 127 Cb 0.35 -0.12 -0.06 0.00 0.21 0.00 0.00 27.48 27.86 1j3y h GLN 127 CO 0.01 0.34 0.49 0.00 -1.93 0.00 0.00 178.83 177.74 1j3y h ALA 128 N 1.28 1.10 -0.24 3.38 0.00 -0.94 0.51 119.26 124.36 1j3y h ALA 128 Ca 0.23 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.14 1j3y h ALA 128 Cb 0.13 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 1j3y h ALA 128 CO -0.16 0.22 0.12 0.00 0.00 0.00 0.00 179.25 179.43 1j3y h ALA 129 N 1.39 0.31 -0.37 0.00 0.00 -1.01 -2.13 119.26 117.44 1j3y h ALA 129 Ca 0.35 -0.08 -0.03 0.00 0.00 0.00 0.00 54.91 55.15 1j3y h ALA 129 Cb 0.17 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 1j3y h ALA 129 CO -0.17 -0.14 0.09 1.88 0.00 0.00 0.00 179.25 180.90 1j3y h TYR 130 N 0.26 0.55 -0.65 0.00 0.05 0.10 -2.13 116.97 115.15 1j3y h TYR 130 Ca 0.08 -0.03 -0.02 0.00 0.05 0.00 0.00 58.73 58.81 1j3y h TYR 130 Cb 0.10 -0.17 -0.03 0.00 1.01 0.00 0.00 36.73 37.64 1j3y h TYR 130 CO -0.03 0.48 0.31 1.96 -1.05 0.00 0.00 178.16 179.83 1j3y h GLN 131 N 0.53 0.94 -0.47 4.88 1.08 0.34 -0.46 115.11 121.95 1j3y h GLN 131 Ca 0.12 -0.14 0.01 0.00 -1.45 0.00 0.00 58.65 57.19 1j3y h GLN 131 Cb 0.21 -0.17 -0.02 0.00 -0.05 0.00 0.00 27.48 27.44 1j3y h GLN 131 CO -0.00 0.75 0.31 0.87 -0.95 0.00 0.00 178.83 179.80 1j3y h LYS 132 N 0.90 0.61 -0.19 1.46 1.57 -1.09 -1.05 116.57 118.78 1j3y h LYS 132 Ca 0.22 -0.04 -0.01 0.00 -1.87 0.00 0.00 60.65 58.95 1j3y h LYS 132 Cb 0.12 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 32.29 1j3y h LYS 132 CO -0.03 0.40 0.07 0.28 -0.57 0.00 0.00 179.45 179.60 1j3y h VAL 133 N 0.63 1.17 -0.22 0.50 2.07 -0.87 0.09 116.25 119.61 1j3y h VAL 133 Ca 0.18 -0.51 -0.11 0.00 0.82 0.00 0.00 66.70 67.07 1j3y h VAL 133 Cb -0.06 1.16 -0.01 0.00 -1.52 0.00 0.00 31.29 30.86 1j3y h VAL 133 CO -0.05 0.16 -0.34 0.58 0.02 0.00 0.00 177.57 177.95 1j3y h VAL 134 N 0.14 1.29 -0.32 2.57 2.07 -0.97 0.23 116.25 121.25 1j3y h VAL 134 Ca 0.06 -1.43 -0.04 0.00 0.82 0.00 0.00 66.70 66.11 1j3y h VAL 134 Cb 0.19 1.49 -0.01 0.00 -1.52 0.00 0.00 31.29 31.43 1j3y h VAL 134 CO -0.00 0.45 0.04 0.00 0.02 0.00 0.00 177.57 178.07 1j3y h ALA 135 N 1.24 0.42 -0.68 1.67 0.00 -1.08 -1.41 119.26 119.44 1j3y h ALA 135 Ca 0.05 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.73 1j3y h ALA 135 Cb 0.78 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.42 1j3y h ALA 135 CO 0.06 0.13 0.36 0.78 0.00 0.00 0.00 179.25 180.59 1j3y h GLY 136 N 0.35 1.01 0.91 0.00 0.00 -0.09 0.29 103.07 105.55 1j3y h GLY 136 Ca 0.09 -0.47 -0.04 0.00 0.00 0.00 0.00 47.33 46.92 1j3y h GLY 136 CO 0.01 0.45 0.05 -2.08 0.00 0.00 0.00 176.54 174.97 1j3y h VAL 137 N 0.93 1.24 -0.70 4.60 2.07 -0.53 0.03 116.25 123.89 1j3y h VAL 137 Ca 0.24 -0.84 0.00 0.00 0.82 0.00 0.00 66.70 66.92 1j3y h VAL 137 Cb 0.05 1.12 -0.03 0.00 -1.52 0.00 0.00 31.29 30.91 1j3y h VAL 137 CO -0.04 0.28 0.45 0.00 0.02 0.00 0.00 177.57 178.29 1j3y h ALA 138 N 0.90 0.88 -0.68 1.67 0.00 -1.07 0.15 119.26 121.12 1j3y h ALA 138 Ca 0.10 -0.06 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 1j3y h ALA 138 Cb 0.36 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 1j3y h ALA 138 CO 0.01 0.32 0.28 -0.91 0.00 0.00 0.00 179.25 178.95 1j3y h ASN 139 N 0.95 0.93 -0.43 0.00 -0.26 -0.83 -0.72 115.58 115.21 1j3y h ASN 139 Ca 0.25 -0.17 -0.03 0.00 -0.56 0.00 0.00 56.30 55.80 1j3y h ASN 139 Cb -0.09 -0.24 -0.02 0.00 -1.06 0.00 0.00 38.32 36.91 1j3y h ASN 139 CO -0.05 0.84 0.16 0.00 -1.06 0.00 0.00 177.43 177.32 1j3y h ALA 140 N 1.12 0.56 0.00 -0.83 0.00 -0.66 -1.73 119.26 117.73 1j3y h ALA 140 Ca 0.23 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 1j3y h ALA 140 Cb 0.20 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 1j3y h ALA 140 CO -0.02 0.19 -0.16 -0.07 0.00 0.00 0.00 179.25 179.19 1j3y h LEU 141 N 0.56 0.00 0.00 0.00 3.38 -0.48 -2.72 115.31 116.05 1j3y h LEU 141 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1j3y h LEU 141 Cb 0.22 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.97 1j3y h LEU 141 CO -0.01 0.16 -0.28 0.00 0.09 0.00 0.00 178.44 178.40 1j3y h ALA 142 N 1.84 0.83 0.00 1.53 0.00 -0.67 -3.40 119.26 119.39 1j3y h ALA 142 Ca -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 1j3y h ALA 142 Cb 0.53 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.32 1j3y h ALA 142 CO 0.02 0.00 -0.02 1.12 0.00 0.00 0.00 179.25 180.37 1j3y h HIS 143 N 0.00 0.00 -0.36 0.00 2.07 -1.00 -2.48 115.15 113.38 1j3y h HIS 143 Ca 0.00 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.52 1j3y h HIS 143 Cb 0.84 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.82 1j3y h HIS 143 CO 0.00 0.02 0.00 1.63 -3.07 0.00 0.00 177.93 176.51 1j3y n LYS 144 N -3.11 2.02 -2.38 5.12 4.76 -1.26 -4.95 118.16 118.36 1j3y n LYS 144 Ca 0.02 -1.57 -0.40 0.00 -2.87 0.00 0.00 58.31 53.50 1j3y n LYS 144 Cb 0.43 -1.39 -0.03 0.00 -1.84 0.00 0.00 35.03 32.20 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 -1.52 3.36 0.00 2.13 1.51 -0.94 -4.74 117.35 117.15 1j3y s TYR 145 Ca 0.32 1.61 0.00 0.00 -1.01 0.00 0.00 57.07 58.00 1j3y s TYR 145 Cb 0.17 -3.37 0.00 0.00 -0.11 0.00 0.00 41.96 38.65 1j3y s TYR 145 CO 0.24 -0.95 0.00 -2.39 -1.11 0.00 0.00 175.55 171.34