#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j40 n HIS 2 N 0.00 1.43 -2.60 3.52 -0.00 -1.26 -4.77 115.22 111.54 1j40 n HIS 2 Ca 0.00 -2.08 -0.37 0.00 -0.00 0.00 0.00 57.72 55.27 1j40 n HIS 2 Cb 0.00 -1.77 -0.05 0.00 -0.00 0.00 0.00 29.99 28.17 1j40 n HIS 2 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1j40 s LEU 3 N 0.10 4.29 0.69 0.27 2.01 -1.26 -5.05 118.68 119.72 1j40 s LEU 3 Ca 0.45 2.02 -0.12 0.00 0.01 0.00 0.00 54.13 56.49 1j40 s LEU 3 Cb 0.12 -4.02 0.01 0.00 0.01 0.00 0.00 46.19 42.32 1j40 s LEU 3 CO -0.04 -0.29 1.07 0.42 1.01 0.00 0.00 176.35 178.52 1j40 s THR 4 N -1.54 3.73 0.28 5.49 -4.23 -1.26 -4.79 115.64 113.32 1j40 s THR 4 Ca 0.53 0.64 0.01 0.00 -1.18 0.00 0.00 61.69 61.69 1j40 s THR 4 Cb -0.23 -3.25 0.29 0.00 1.34 0.00 0.00 72.50 70.65 1j40 s THR 4 CO 0.29 -0.65 1.66 -0.65 -0.54 0.00 0.00 174.62 174.73 1j40 h PRO 5 N -0.46 0.25 -0.20 3.99 0.11 -1.99 0.17 132.00 133.86 1j40 h PRO 5 Ca -0.45 -0.01 -0.11 0.00 0.11 0.00 0.00 66.00 65.53 1j40 h PRO 5 Cb 1.22 -0.06 -0.01 0.00 0.11 0.00 0.00 31.00 32.26 1j40 h PRO 5 CO 0.55 0.16 -0.37 1.05 -0.21 0.00 0.00 178.00 179.19 1j40 h GLU 6 N 0.26 0.43 -0.21 1.05 9.09 -2.00 -1.99 114.58 121.21 1j40 h GLU 6 Ca 0.53 -0.20 -0.17 0.00 0.05 0.00 0.00 59.36 59.58 1j40 h GLU 6 Cb 1.04 -0.01 -0.00 0.00 -1.65 0.00 0.00 28.75 28.13 1j40 h GLU 6 CO -0.61 0.74 -0.55 0.93 0.05 0.00 0.00 179.01 179.57 1j40 h GLU 7 N 0.36 0.64 -0.52 1.06 5.08 -1.66 -1.85 114.58 117.69 1j40 h GLU 7 Ca 0.04 -0.41 0.03 0.00 -1.00 0.00 0.00 59.36 58.02 1j40 h GLU 7 Cb 0.81 0.05 -0.04 0.00 0.50 0.00 0.00 28.75 30.07 1j40 h GLU 7 CO 0.07 1.02 0.30 0.87 -1.00 0.00 0.00 179.01 180.26 1j40 h LYS 8 N 0.49 0.57 -0.77 2.33 1.57 -0.74 -0.09 116.57 119.91 1j40 h LYS 8 Ca 0.01 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.74 1j40 h LYS 8 Cb 1.12 -0.13 -0.04 0.00 0.08 0.00 0.00 32.23 33.26 1j40 h LYS 8 CO 0.11 0.37 0.41 0.77 -0.57 0.00 0.00 179.45 180.55 1j40 h SER 9 N 0.58 0.98 -0.46 0.86 0.02 -1.29 -1.68 113.55 112.56 1j40 h SER 9 Ca 0.22 -0.11 -0.13 0.00 -0.84 0.00 0.00 61.79 60.93 1j40 h SER 9 Cb 0.06 -0.25 -0.01 0.00 0.14 0.00 0.00 62.40 62.34 1j40 h SER 9 CO -0.11 0.80 -0.23 0.00 -1.14 0.00 0.00 176.83 176.15 1j40 h ALA 10 N 1.21 0.69 -0.08 3.77 0.00 -0.87 -0.81 119.26 123.18 1j40 h ALA 10 Ca 0.27 -0.40 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 1j40 h ALA 10 Cb 0.05 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.67 1j40 h ALA 10 CO -0.04 0.67 0.02 0.28 0.00 0.00 0.00 179.25 180.19 1j40 h VAL 11 N 0.84 1.18 -0.58 0.00 2.07 -0.92 -1.79 116.25 117.06 1j40 h VAL 11 Ca 0.11 -0.55 0.03 0.00 0.82 0.00 0.00 66.70 67.11 1j40 h VAL 11 Cb 0.81 1.39 -0.04 0.00 -1.52 0.00 0.00 31.29 31.93 1j40 h VAL 11 CO 0.07 0.16 0.35 0.74 0.02 0.00 0.00 177.57 178.90 1j40 h THR 12 N -0.07 1.05 -0.15 2.57 2.02 -1.24 -1.04 112.91 116.06 1j40 h THR 12 Ca 0.03 -0.23 -0.00 0.00 0.77 0.00 0.00 66.41 66.97 1j40 h THR 12 Cb 0.23 0.31 -0.01 0.00 -1.74 0.00 0.00 68.15 66.94 1j40 h THR 12 CO -0.00 0.12 0.09 0.00 0.37 0.00 0.00 175.52 176.10 1j40 h ALA 13 N 1.26 0.19 -0.60 6.16 0.00 -1.05 -1.58 119.26 123.65 1j40 h ALA 13 Ca 0.24 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.10 1j40 h ALA 13 Cb 0.04 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 1j40 h ALA 13 CO -0.11 -0.28 0.35 1.25 0.00 0.00 0.00 179.25 180.46 1j40 h LEU 14 N 0.16 0.72 -1.25 0.00 6.46 -1.18 -2.94 115.31 117.29 1j40 h LEU 14 Ca 0.05 -0.07 -0.05 0.00 -0.12 0.00 0.00 57.88 57.70 1j40 h LEU 14 Cb 0.05 -0.18 -0.02 0.00 -0.73 0.00 0.00 40.66 39.78 1j40 h LEU 14 CO -0.01 0.58 0.02 -0.25 -0.62 0.00 0.00 178.44 178.15 1j40 h TRP 15 N 0.81 0.54 0.00 1.25 2.91 -0.96 -0.36 115.95 120.15 1j40 h TRP 15 Ca 0.21 -0.05 0.00 0.00 1.13 0.00 0.00 58.89 60.18 1j40 h TRP 15 Cb -0.01 -0.16 0.00 0.00 -0.51 0.00 0.00 29.16 28.48 1j40 h TRP 15 CO -0.02 0.52 0.00 0.41 -1.03 0.00 0.00 178.44 178.33 1j40 n GLY 16 N -0.91 -0.77 0.75 2.65 0.00 -0.61 -1.42 105.19 104.87 1j40 n GLY 16 Ca 0.02 0.08 0.09 0.00 0.00 0.00 0.00 46.02 46.21 1j40 n GLY 16 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1j40 n LYS 17 N -1.87 1.62 -2.78 1.61 5.02 -0.15 -5.00 118.16 116.62 1j40 n LYS 17 Ca 0.00 -1.61 -0.42 0.00 -2.02 0.00 0.00 58.31 54.26 1j40 n LYS 17 Cb 0.05 -1.36 -0.03 0.00 -0.02 0.00 0.00 35.03 33.67 1j40 n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1j40 s VAL 18 N -1.59 4.89 -0.49 -0.18 1.01 -0.51 -5.01 120.40 118.52 1j40 s VAL 18 Ca 0.22 1.94 -0.25 0.00 0.00 0.00 0.00 61.98 63.89 1j40 s VAL 18 Cb 0.16 -4.27 0.03 0.00 0.00 0.00 0.00 36.38 32.30 1j40 s VAL 18 CO 0.24 0.18 0.91 0.21 0.00 0.00 0.00 175.10 176.64 1j40 s ASN 19 N 0.93 6.42 0.26 3.32 3.84 -1.26 -4.95 114.94 123.50 1j40 s ASN 19 Ca 0.49 -0.10 0.06 0.00 0.21 0.00 0.00 52.86 53.52 1j40 s ASN 19 Cb -0.20 -2.43 0.32 0.00 -0.55 0.00 0.00 41.25 38.38 1j40 s ASN 19 CO 0.26 -1.10 1.60 -0.37 -2.79 0.00 0.00 177.10 174.71 1j40 h VAL 20 N 6.04 1.38 -0.22 -5.21 -1.51 -1.97 0.31 116.25 115.08 1j40 h VAL 20 Ca -0.25 -1.90 0.00 0.00 -1.23 0.00 0.00 66.70 63.32 1j40 h VAL 20 Cb 1.08 1.96 -0.01 0.00 -2.13 0.00 0.00 31.29 32.18 1j40 h VAL 20 CO 1.04 0.56 0.14 0.44 -1.23 0.00 0.00 177.57 178.52 1j40 h ASP 21 N 0.14 0.25 0.07 4.19 5.19 -1.94 0.62 116.42 124.95 1j40 h ASP 21 Ca -0.00 -0.01 -0.00 0.00 -0.62 0.00 0.00 57.03 56.39 1j40 h ASP 21 Cb 1.04 -0.06 0.00 0.00 0.18 0.00 0.00 39.33 40.48 1j40 h ASP 21 CO 0.08 0.19 -0.04 -0.33 -3.12 0.00 0.00 179.24 176.03 1j40 h GLU 22 N 0.29 -0.09 -0.55 3.56 5.08 -1.93 -2.46 114.58 118.48 1j40 h GLU 22 Ca 0.08 0.01 -0.10 0.00 -1.00 0.00 0.00 59.36 58.34 1j40 h GLU 22 Cb -0.03 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.23 1j40 h GLU 22 CO -0.02 0.46 -0.06 0.28 -1.00 0.00 0.00 179.01 178.67 1j40 h VAL 23 N -0.78 1.27 -0.22 3.13 2.07 -0.99 -0.68 116.25 120.05 1j40 h VAL 23 Ca -0.01 -1.21 -0.03 0.00 0.82 0.00 0.00 66.70 66.28 1j40 h VAL 23 Cb 0.60 0.93 -0.01 0.00 -1.52 0.00 0.00 31.29 31.29 1j40 h VAL 23 CO 0.02 0.43 0.04 1.23 0.02 0.00 0.00 177.57 179.30 1j40 h GLY 24 N 0.90 0.39 1.02 2.17 0.00 -0.97 -0.01 103.07 106.57 1j40 h GLY 24 Ca 0.15 -0.26 -0.04 0.00 0.00 0.00 0.00 47.33 47.18 1j40 h GLY 24 CO 0.04 0.24 0.27 -1.33 0.00 0.00 0.00 176.54 175.76 1j40 h GLY 25 N 0.16 1.13 0.99 4.60 0.00 -1.37 -2.14 103.07 106.45 1j40 h GLY 25 Ca 0.07 -0.62 -0.06 0.00 0.00 0.00 0.00 47.33 46.72 1j40 h GLY 25 CO 0.00 0.59 0.12 0.83 0.00 0.00 0.00 176.54 178.08 1j40 h GLU 26 N 1.00 0.87 0.02 4.80 4.39 -1.01 -0.32 114.58 124.34 1j40 h GLU 26 Ca 0.23 -0.21 -0.00 0.00 0.34 0.00 0.00 59.36 59.72 1j40 h GLU 26 Cb 0.22 -0.11 0.00 0.00 -0.10 0.00 0.00 28.75 28.76 1j40 h GLU 26 CO -0.02 0.83 -0.01 0.00 -1.16 0.00 0.00 179.01 178.65 1j40 h ALA 27 N 1.00 -0.03 -0.57 3.43 0.00 -0.90 0.37 119.26 122.57 1j40 h ALA 27 Ca 0.17 -0.18 -0.09 0.00 0.00 0.00 0.00 54.91 54.81 1j40 h ALA 27 Cb 0.36 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 1j40 h ALA 27 CO 0.00 -0.34 0.01 1.25 0.00 0.00 0.00 179.25 180.18 1j40 h LEU 28 N -0.39 0.97 -0.23 0.00 5.85 -1.44 -1.48 115.31 118.59 1j40 h LEU 28 Ca -0.00 -0.30 0.02 0.00 0.84 0.00 0.00 57.88 58.43 1j40 h LEU 28 Cb 0.37 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.12 1j40 h LEU 28 CO 0.01 1.04 0.10 1.23 -0.34 0.00 0.00 178.44 180.47 1j40 h GLY 29 N 0.88 0.29 1.83 3.75 0.00 -1.04 -2.37 103.07 106.41 1j40 h GLY 29 Ca 0.16 -0.07 -0.08 0.00 0.00 0.00 0.00 47.33 47.34 1j40 h GLY 29 CO 0.03 0.05 -0.32 3.21 0.00 0.00 0.00 176.54 179.51 1j40 h ARG 30 N 0.22 0.20 -0.44 4.80 3.08 -0.82 -0.99 114.38 120.42 1j40 h ARG 30 Ca 0.10 -0.07 0.06 0.00 0.07 0.00 0.00 59.98 60.13 1j40 h ARG 30 Cb 0.04 -0.01 -0.05 0.00 0.08 0.00 0.00 29.97 30.03 1j40 h ARG 30 CO -0.08 0.50 0.12 1.25 -1.07 0.00 0.00 179.97 180.69 1j40 h LEU 31 N 0.18 0.08 -0.88 3.04 5.85 -0.91 0.74 115.31 123.40 1j40 h LEU 31 Ca 0.02 0.06 -0.06 0.00 0.84 0.00 0.00 57.88 58.75 1j40 h LEU 31 Cb 0.66 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.75 1j40 h LEU 31 CO 0.05 0.08 -0.28 -0.07 -0.34 0.00 0.00 178.44 177.87 1j40 h LEU 32 N 0.26 0.00 0.06 2.25 3.38 -0.86 -1.65 115.31 118.76 1j40 h LEU 32 Ca 0.21 0.00 -0.21 0.00 0.09 0.00 0.00 57.88 57.97 1j40 h LEU 32 Cb 0.24 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 1j40 h LEU 32 CO -0.25 0.28 -1.07 0.58 0.09 0.00 0.00 178.44 178.08 1j40 h VAL 33 N 0.00 1.17 -0.05 1.22 2.07 -0.85 -3.27 116.25 116.53 1j40 h VAL 33 Ca -0.00 -2.34 -0.20 0.00 0.82 0.00 0.00 66.70 64.97 1j40 h VAL 33 Cb 0.88 2.74 -0.00 0.00 -1.52 0.00 0.00 31.29 33.39 1j40 h VAL 33 CO 0.04 0.58 -0.82 0.58 0.02 0.00 0.00 177.57 177.97 1j40 h VAL 34 N -0.62 1.38 -2.35 2.57 2.07 -0.92 -3.35 116.25 115.03 1j40 h VAL 34 Ca -0.25 -2.26 -0.60 0.00 0.82 0.00 0.00 66.70 64.42 1j40 h VAL 34 Cb 1.49 2.23 -0.41 0.00 -1.52 0.00 0.00 31.29 33.08 1j40 h VAL 34 CO -0.02 0.68 -0.67 -1.22 0.02 0.00 0.00 177.57 176.36 1j40 n TYR 35 N -3.81 2.84 0.32 1.57 4.01 -0.62 -4.98 117.16 116.49 1j40 n TYR 35 Ca -0.06 -4.07 0.21 0.00 -0.16 0.00 0.00 57.90 53.82 1j40 n TYR 35 Cb 0.76 -0.51 1.08 0.00 -0.31 0.00 0.00 39.34 40.37 1j40 n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1j40 h PRO 36 N 4.45 0.00 0.00 -0.72 0.13 -1.70 -0.68 132.00 133.48 1j40 h PRO 36 Ca 0.18 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.29 1j40 h PRO 36 Cb 0.72 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.85 1j40 h PRO 36 CO 0.74 0.01 -0.07 0.11 -0.23 0.00 0.00 178.00 178.56 1j40 h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -1.66 115.95 114.03 1j40 h TRP 37 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 1j40 h TRP 37 Cb 0.12 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.36 1j40 h TRP 37 CO 0.00 0.07 0.00 0.25 0.09 0.00 0.00 178.44 178.85 1j40 n THR 38 N -3.56 0.90 0.25 0.12 -2.24 -0.26 -2.09 114.28 107.39 1j40 n THR 38 Ca -0.02 0.39 0.16 0.00 -2.27 0.00 0.00 64.05 62.31 1j40 n THR 38 Cb 0.18 -1.35 0.85 0.00 -2.10 0.00 0.00 70.33 67.92 1j40 n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1j40 h GLN 39 N 0.00 0.00 -0.38 -0.78 4.20 -1.49 -2.64 115.11 114.02 1j40 h GLN 39 Ca 0.00 0.00 0.10 0.00 0.06 0.00 0.00 58.65 58.81 1j40 h GLN 39 Cb 0.25 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.01 1j40 h GLN 39 CO 0.00 0.00 0.27 0.07 -0.67 0.00 0.00 178.83 178.50 1j40 h ARG 40 N 0.00 0.04 -0.00 1.46 0.11 -1.64 -1.17 114.38 113.17 1j40 h ARG 40 Ca 0.00 -0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1j40 h ARG 40 Cb 0.08 -0.01 0.00 0.00 1.11 0.00 0.00 29.97 31.15 1j40 h ARG 40 CO 0.00 0.03 -0.21 1.19 0.10 0.00 0.00 179.97 181.07 1j40 n PHE 41 N -4.44 0.00 -1.85 4.08 3.72 -0.99 -4.13 117.46 113.86 1j40 n PHE 41 Ca 0.06 0.00 0.05 0.00 -0.05 0.00 0.00 57.45 57.51 1j40 n PHE 41 Cb 0.43 -0.27 0.11 0.00 -0.94 0.00 0.00 39.48 38.81 1j40 n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1j40 n PHE 42 N -1.22 0.00 -0.22 1.38 3.72 -0.45 -4.83 117.46 115.84 1j40 n PHE 42 Ca 0.10 -0.91 0.14 0.00 -0.05 0.00 0.00 57.45 56.73 1j40 n PHE 42 Cb 0.32 -0.18 0.45 0.00 -0.94 0.00 0.00 39.48 39.13 1j40 n PHE 42 CO 0.00 0.00 0.00 1.49 -0.05 0.00 0.00 176.76 178.20 1j40 h GLU 43 N 0.71 0.52 0.00 -1.08 4.81 -1.70 -0.90 114.58 116.93 1j40 h GLU 43 Ca -0.07 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.13 1j40 h GLU 43 Cb 1.33 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 30.60 1j40 h GLU 43 CO 0.03 0.35 0.00 -1.13 -0.73 0.00 0.00 179.01 177.53 1j40 n SER 44 N -4.52 0.27 0.00 1.04 3.41 -1.26 -2.65 113.62 109.91 1j40 n SER 44 Ca 0.16 0.58 0.13 0.00 -0.26 0.00 0.00 58.87 59.48 1j40 n SER 44 Cb 0.53 -0.63 0.65 0.00 -0.26 0.00 0.00 64.21 64.50 1j40 n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1j40 n PHE 45 N -1.81 0.00 0.00 7.33 3.01 -0.34 -4.99 117.46 120.66 1j40 n PHE 45 Ca 0.02 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.48 1j40 n PHE 45 Cb 0.15 -0.29 0.00 0.00 -0.01 0.00 0.00 39.48 39.33 1j40 n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1j40 n GLY 46 N 0.93 0.98 3.62 1.37 0.00 -1.08 -4.74 105.19 106.27 1j40 n GLY 46 Ca 0.12 -0.98 -0.43 0.00 0.00 0.00 0.00 46.02 44.73 1j40 n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1j40 s ASP 47 N -4.00 6.67 -0.11 1.61 2.15 -1.26 -4.85 116.67 116.88 1j40 s ASP 47 Ca 0.00 0.85 0.17 0.00 0.43 0.00 0.00 52.55 54.01 1j40 s ASP 47 Cb 0.00 -2.54 0.41 0.00 -0.30 0.00 0.00 42.92 40.49 1j40 s ASP 47 CO 0.00 -1.15 1.19 0.18 -0.17 0.00 0.00 175.17 175.23 1j40 n LEU 48 N 7.70 1.91 0.19 -1.34 4.77 -1.26 -4.25 117.00 124.72 1j40 n LEU 48 Ca 0.13 -3.01 0.10 0.00 -0.03 0.00 0.00 56.01 53.21 1j40 n LEU 48 Cb 0.48 -0.29 0.12 0.00 -2.33 0.00 0.00 43.42 41.40 1j40 n LEU 48 CO 0.66 0.98 0.65 0.77 -1.33 0.00 0.00 177.39 179.11 1j40 h SER 49 N 0.95 0.00 -5.30 -1.43 4.64 -1.90 -3.44 113.55 107.06 1j40 h SER 49 Ca -0.10 0.00 -0.14 0.00 -0.47 0.00 0.00 61.79 61.08 1j40 h SER 49 Cb 1.39 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.34 1j40 h SER 49 CO 0.04 0.08 -0.63 0.42 -0.87 0.00 0.00 176.83 175.87 1j40 s THR 50 N -3.19 0.16 0.19 2.95 -4.23 -1.26 -5.03 115.64 105.22 1j40 s THR 50 Ca 0.05 -1.78 -0.13 0.00 -1.18 0.00 0.00 61.69 58.66 1j40 s THR 50 Cb 0.06 -1.72 0.10 0.00 1.34 0.00 0.00 72.50 72.29 1j40 s THR 50 CO 0.70 -0.74 1.73 -0.65 -0.54 0.00 0.00 174.62 175.11 1j40 h PRO 51 N 2.99 0.27 -0.93 3.99 0.11 -1.98 -0.75 132.00 135.69 1j40 h PRO 51 Ca -0.34 -0.02 0.03 0.00 0.11 0.00 0.00 66.00 65.78 1j40 h PRO 51 Cb 1.17 -0.06 -0.05 0.00 0.11 0.00 0.00 31.00 32.17 1j40 h PRO 51 CO 0.62 0.18 0.61 -0.44 -0.21 0.00 0.00 178.00 178.75 1j40 h ASP 52 N 0.27 1.02 -0.70 -2.05 3.45 -1.99 -0.13 116.42 116.30 1j40 h ASP 52 Ca 0.25 -0.01 -0.05 0.00 0.43 0.00 0.00 57.03 57.64 1j40 h ASP 52 Cb 0.32 -0.24 -0.03 0.00 -0.56 0.00 0.00 39.33 38.82 1j40 h ASP 52 CO -0.30 0.71 0.24 0.00 -1.57 0.00 0.00 179.24 178.32 1j40 h ALA 53 N 1.37 0.92 -0.01 3.45 0.00 -1.78 -1.26 119.26 121.95 1j40 h ALA 53 Ca 0.36 -0.21 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 1j40 h ALA 53 Cb -0.03 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.48 1j40 h ALA 53 CO -0.11 0.58 0.00 0.28 0.00 0.00 0.00 179.25 180.00 1j40 h VAL 54 N 1.02 1.21 -0.17 0.00 2.07 -0.55 -2.14 116.25 117.70 1j40 h VAL 54 Ca 0.23 -0.64 -0.07 0.00 0.82 0.00 0.00 66.70 67.04 1j40 h VAL 54 Cb 0.27 1.62 -0.01 0.00 -1.52 0.00 0.00 31.29 31.65 1j40 h VAL 54 CO -0.01 0.17 -0.20 0.24 0.02 0.00 0.00 177.57 177.79 1j40 h MET 55 N -0.24 0.30 -0.00 1.57 2.86 -0.94 -2.79 114.93 115.68 1j40 h MET 55 Ca 0.00 -0.09 0.00 0.00 -2.06 0.00 0.00 59.70 57.55 1j40 h MET 55 Cb 0.27 -0.03 0.00 0.00 0.06 0.00 0.00 31.60 31.90 1j40 h MET 55 CO 0.00 0.50 -0.37 0.41 1.06 0.00 0.00 176.91 178.51 1j40 n GLY 56 N -0.64 -0.86 3.66 8.32 0.00 -0.48 -4.79 105.19 110.39 1j40 n GLY 56 Ca -0.01 -0.39 -0.42 0.00 0.00 0.00 0.00 46.02 45.20 1j40 n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1j40 s ASN 57 N -2.71 6.50 0.50 1.61 3.84 -0.81 -4.88 114.94 118.99 1j40 s ASN 57 Ca 0.19 2.42 0.15 0.00 0.21 0.00 0.00 52.86 55.83 1j40 s ASN 57 Cb 0.18 -2.53 1.19 0.00 -0.55 0.00 0.00 41.25 39.55 1j40 s ASN 57 CO 0.60 -1.05 2.11 -0.65 -2.79 0.00 0.00 177.10 175.33 1j40 h PRO 58 N 10.35 0.12 0.05 0.43 0.11 -1.90 -1.58 132.00 139.58 1j40 h PRO 58 Ca -0.44 -0.01 -0.24 0.00 0.11 0.00 0.00 66.00 65.42 1j40 h PRO 58 Cb 1.21 -0.03 -0.00 0.00 0.11 0.00 0.00 31.00 32.29 1j40 h PRO 58 CO 0.95 0.08 -1.05 0.87 -0.21 0.00 0.00 178.00 178.64 1j40 h LYS 59 N 0.12 0.29 -0.26 1.05 1.57 -1.90 -0.58 116.57 116.88 1j40 h LYS 59 Ca 0.06 -0.39 -0.02 0.00 -1.87 0.00 0.00 60.65 58.44 1j40 h LYS 59 Cb 0.10 0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.52 1j40 h LYS 59 CO -0.01 1.11 0.10 0.28 -0.57 0.00 0.00 179.45 180.36 1j40 h VAL 60 N 0.13 1.18 -0.23 0.50 2.07 -1.74 -0.18 116.25 117.98 1j40 h VAL 60 Ca -0.09 -0.55 -0.01 0.00 0.82 0.00 0.00 66.70 66.87 1j40 h VAL 60 Cb 1.72 1.07 -0.01 0.00 -1.52 0.00 0.00 31.29 32.55 1j40 h VAL 60 CO 0.17 0.18 0.10 0.11 0.02 0.00 0.00 177.57 178.16 1j40 h LYS 61 N 0.26 0.34 -0.62 1.57 1.57 -1.25 0.56 116.57 119.00 1j40 h LYS 61 Ca 0.08 -0.06 -0.03 0.00 -1.87 0.00 0.00 60.65 58.78 1j40 h LYS 61 Cb 0.19 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.42 1j40 h LYS 61 CO -0.01 0.37 0.28 0.00 -0.57 0.00 0.00 179.45 179.53 1j40 h ALA 62 N 0.96 0.80 -0.41 3.86 0.00 -1.06 -2.42 119.26 120.98 1j40 h ALA 62 Ca 0.08 -0.14 -0.11 0.00 0.00 0.00 0.00 54.91 54.73 1j40 h ALA 62 Cb 0.15 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1j40 h ALA 62 CO -0.01 0.37 -0.20 1.25 0.00 0.00 0.00 179.25 180.66 1j40 h HIS 63 N 0.85 0.92 -0.88 0.00 -0.00 -0.83 -2.38 115.15 112.82 1j40 h HIS 63 Ca 0.21 -0.20 0.00 0.00 -0.00 0.00 0.00 60.37 60.38 1j40 h HIS 63 Cb 0.14 -0.22 -0.04 0.00 -0.00 0.00 0.00 27.41 27.29 1j40 h HIS 63 CO 0.00 0.94 0.56 0.78 -0.00 0.00 0.00 177.93 180.21 1j40 h GLY 64 N 0.96 1.26 1.03 5.26 0.00 -0.70 -0.28 103.07 110.60 1j40 h GLY 64 Ca 0.10 -0.50 -0.07 0.00 0.00 0.00 0.00 47.33 46.86 1j40 h GLY 64 CO 0.06 0.48 0.07 1.70 0.00 0.00 0.00 176.54 178.85 1j40 h LYS 65 N 1.20 0.98 -0.54 4.80 3.64 -1.18 -1.70 116.57 123.77 1j40 h LYS 65 Ca 0.32 -0.28 0.01 0.00 -1.27 0.00 0.00 60.65 59.44 1j40 h LYS 65 Cb -0.09 -0.11 -0.03 0.00 -0.41 0.00 0.00 32.23 31.59 1j40 h LYS 65 CO -0.06 0.94 0.34 -0.22 -2.27 0.00 0.00 179.45 178.18 1j40 h LYS 66 N 0.87 0.67 -0.43 1.90 3.64 -0.85 -1.33 116.57 121.04 1j40 h LYS 66 Ca 0.17 -0.04 0.04 0.00 -1.27 0.00 0.00 60.65 59.55 1j40 h LYS 66 Cb 0.45 -0.15 -0.04 0.00 -0.41 0.00 0.00 32.23 32.08 1j40 h LYS 66 CO 0.02 0.45 0.21 0.28 -2.27 0.00 0.00 179.45 178.13 1j40 h VAL 67 N 0.69 0.96 -0.22 2.00 2.07 -0.88 -1.98 116.25 118.90 1j40 h VAL 67 Ca 0.21 -0.14 -0.04 0.00 0.82 0.00 0.00 66.70 67.55 1j40 h VAL 67 Cb -0.04 0.51 -0.01 0.00 -1.52 0.00 0.00 31.29 30.23 1j40 h VAL 67 CO -0.07 0.08 -0.02 -0.07 0.02 0.00 0.00 177.57 177.51 1j40 h LEU 68 N 0.42 0.31 -0.56 2.57 3.38 -1.06 -1.24 115.31 119.12 1j40 h LEU 68 Ca 0.18 -0.05 0.07 0.00 0.09 0.00 0.00 57.88 58.18 1j40 h LEU 68 Cb 0.10 -0.08 -0.06 0.00 0.09 0.00 0.00 40.66 40.71 1j40 h LEU 68 CO -0.13 0.38 0.25 1.23 0.09 0.00 0.00 178.44 180.26 1j40 h GLY 69 N 0.66 0.79 1.03 0.83 0.00 -0.51 0.20 103.07 106.07 1j40 h GLY 69 Ca 0.07 -0.15 -0.08 0.00 0.00 0.00 0.00 47.33 47.17 1j40 h GLY 69 CO 0.01 0.05 0.04 0.00 0.00 0.00 0.00 176.54 176.64 1j40 h ALA 70 N 1.35 0.75 -0.70 3.60 0.00 -0.93 -2.21 119.26 121.11 1j40 h ALA 70 Ca 0.27 -0.28 0.06 0.00 0.00 0.00 0.00 54.91 54.96 1j40 h ALA 70 Cb 0.25 -0.21 -0.06 0.00 0.00 0.00 0.00 17.79 17.78 1j40 h ALA 70 CO -0.23 0.54 0.40 0.74 0.00 0.00 0.00 179.25 180.70 1j40 h PHE 71 N 0.85 0.74 -0.99 0.00 0.04 -0.44 -1.71 116.94 115.43 1j40 h PHE 71 Ca 0.16 0.03 0.05 0.00 2.80 0.00 0.00 57.97 61.01 1j40 h PHE 71 Cb 0.48 -0.23 -0.06 0.00 2.20 0.00 0.00 35.95 38.34 1j40 h PHE 71 CO 0.04 0.36 0.64 0.77 -0.60 0.00 0.00 178.31 179.52 1j40 h SER 72 N 0.74 1.05 -0.81 2.17 0.02 -0.30 0.00 113.55 116.42 1j40 h SER 72 Ca 0.31 -0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 61.24 1j40 h SER 72 Cb 0.18 -0.23 -0.04 0.00 0.14 0.00 0.00 62.40 62.46 1j40 h SER 72 CO -0.18 0.69 0.43 0.44 -1.14 0.00 0.00 176.83 177.07 1j40 h ASP 73 N 1.20 1.03 -0.27 3.07 3.32 -0.75 -1.77 116.42 122.24 1j40 h ASP 73 Ca 0.41 -0.11 0.03 0.00 0.02 0.00 0.00 57.03 57.38 1j40 h ASP 73 Cb 0.09 -0.26 -0.03 0.00 0.22 0.00 0.00 39.33 39.35 1j40 h ASP 73 CO -0.15 0.84 0.08 1.23 -1.72 0.00 0.00 179.24 179.53 1j40 h GLY 74 N 1.13 0.33 2.00 2.75 0.00 -0.34 -2.43 103.07 106.51 1j40 h GLY 74 Ca 0.28 -0.04 -0.02 0.00 0.00 0.00 0.00 47.33 47.55 1j40 h GLY 74 CO -0.04 0.02 -0.09 1.41 0.00 0.00 0.00 176.54 177.83 1j40 h LEU 75 N 0.20 0.00 -0.20 3.11 3.38 -0.63 -1.16 115.31 120.01 1j40 h LEU 75 Ca 0.12 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.09 1j40 h LEU 75 Cb 0.10 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.85 1j40 h LEU 75 CO -0.13 0.09 -0.18 0.00 0.09 0.00 0.00 178.44 178.31 1j40 n ALA 76 N -2.30 2.87 -2.92 1.53 0.00 -0.70 -4.26 120.51 114.73 1j40 n ALA 76 Ca -0.02 -0.28 -0.13 0.00 0.00 0.00 0.00 53.44 53.01 1j40 n ALA 76 Cb 0.20 -1.29 0.02 0.00 0.00 0.00 0.00 19.45 18.38 1j40 n ALA 76 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 1j40 n HIS 77 N -1.07 -0.17 0.30 0.00 -0.00 -0.46 -4.98 115.22 108.84 1j40 n HIS 77 Ca 0.12 -3.10 0.18 0.00 -0.00 0.00 0.00 57.72 54.91 1j40 n HIS 77 Cb 0.30 0.05 0.92 0.00 -0.00 0.00 0.00 29.99 31.26 1j40 n HIS 77 CO 0.00 0.00 0.00 -0.07 -0.00 0.00 0.00 176.34 176.27 1j40 h LEU 78 N 2.91 0.00 -0.02 0.27 -0.00 -1.68 -1.79 115.31 115.00 1j40 h LEU 78 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.86 1j40 h LEU 78 Cb 1.08 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.74 1j40 h LEU 78 CO 0.40 0.04 -0.19 0.47 -0.00 0.00 0.00 178.44 179.16 1j40 n ASP 79 N -3.32 0.22 -3.15 -0.43 8.00 -1.26 -0.28 116.55 116.32 1j40 n ASP 79 Ca -0.02 0.13 -0.20 0.00 0.71 0.00 0.00 54.79 55.41 1j40 n ASP 79 Cb 0.18 -0.20 -0.04 0.00 -0.02 0.00 0.00 41.12 41.05 1j40 n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1j40 n ASN 80 N -1.45 0.26 -0.08 -2.24 5.15 -0.67 -4.93 115.26 111.30 1j40 n ASN 80 Ca 0.07 -2.91 -0.06 0.00 -0.60 0.00 0.00 54.58 51.08 1j40 n ASN 80 Cb 0.33 -0.42 0.14 0.00 -0.53 0.00 0.00 39.78 39.30 1j40 n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1j40 h LEU 81 N 3.47 0.73 -0.52 1.20 3.38 -1.73 -1.40 115.31 120.44 1j40 h LEU 81 Ca 0.07 -0.22 -0.00 0.00 0.09 0.00 0.00 57.88 57.81 1j40 h LEU 81 Cb 0.94 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.47 1j40 h LEU 81 CO 0.46 0.88 0.31 0.11 0.09 0.00 0.00 178.44 180.29 1j40 h LYS 82 N 0.66 0.70 -0.33 1.13 1.57 -1.90 -0.77 116.57 117.65 1j40 h LYS 82 Ca 0.11 -0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 58.79 1j40 h LYS 82 Cb 0.60 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.75 1j40 h LYS 82 CO 0.04 0.51 0.06 0.78 -0.57 0.00 0.00 179.45 180.28 1j40 h GLY 83 N 0.69 0.57 0.76 3.86 0.00 -1.93 -2.33 103.07 104.70 1j40 h GLY 83 Ca 0.19 -0.37 0.05 0.00 0.00 0.00 0.00 47.33 47.20 1j40 h GLY 83 CO -0.03 0.35 0.49 -0.84 0.00 0.00 0.00 176.54 176.50 1j40 h THR 84 N 0.37 1.05 -0.74 4.70 2.02 -0.90 -2.94 112.91 116.46 1j40 h THR 84 Ca 0.10 -0.31 0.00 0.00 0.77 0.00 0.00 66.41 66.97 1j40 h THR 84 Cb 0.33 0.06 0.00 0.00 -1.74 0.00 0.00 68.15 66.79 1j40 h THR 84 CO 0.00 0.17 0.00 0.49 0.37 0.00 0.00 175.52 176.55 1j40 n PHE 85 N -4.65 1.05 -0.06 3.16 3.72 -0.32 -4.61 117.46 115.74 1j40 n PHE 85 Ca 0.11 -0.51 -0.09 0.00 -0.05 0.00 0.00 57.45 56.91 1j40 n PHE 85 Cb 0.15 -0.02 -0.02 0.00 -0.94 0.00 0.00 39.48 38.65 1j40 n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1j40 h ALA 86 N 4.35 0.30 -0.39 4.37 0.00 -1.23 0.28 119.26 126.95 1j40 h ALA 86 Ca 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 1j40 h ALA 86 Cb 1.04 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.79 1j40 h ALA 86 CO 0.02 -0.29 0.23 1.15 0.00 0.00 0.00 179.25 180.36 1j40 h THR 87 N 0.25 1.13 -0.03 0.00 2.02 -1.82 -1.39 112.91 113.08 1j40 h THR 87 Ca 0.11 -0.32 -0.09 0.00 0.77 0.00 0.00 66.41 66.87 1j40 h THR 87 Cb 0.05 0.64 -0.01 0.00 -1.74 0.00 0.00 68.15 67.09 1j40 h THR 87 CO -0.09 0.14 -0.42 -0.07 0.37 0.00 0.00 175.52 175.45 1j40 h LEU 88 N 0.51 0.06 -0.03 2.58 3.38 -1.78 -1.50 115.31 118.52 1j40 h LEU 88 Ca 0.14 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.08 1j40 h LEU 88 Cb 0.02 -0.02 -0.00 0.00 0.09 0.00 0.00 40.66 40.75 1j40 h LEU 88 CO -0.02 0.48 0.00 -1.28 0.09 0.00 0.00 178.44 177.71 1j40 h SER 89 N 0.05 0.05 -1.00 -0.43 0.87 -0.09 -0.91 113.55 112.09 1j40 h SER 89 Ca 0.00 -0.28 0.10 0.00 -1.23 0.00 0.00 61.79 60.38 1j40 h SER 89 Cb 0.77 -0.01 -0.08 0.00 -0.44 0.00 0.00 62.40 62.64 1j40 h SER 89 CO 0.06 0.32 0.64 -0.33 -0.53 0.00 0.00 176.83 176.98 1j40 h GLU 90 N -0.22 1.02 0.11 2.24 5.08 -1.01 -1.57 114.58 120.24 1j40 h GLU 90 Ca 0.01 -0.06 -0.01 0.00 -1.00 0.00 0.00 59.36 58.30 1j40 h GLU 90 Cb 0.29 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 29.31 1j40 h GLU 90 CO 0.00 0.68 -0.05 1.25 -1.00 0.00 0.00 179.01 179.88 1j40 h LEU 91 N 1.06 -0.13 -1.57 1.33 5.85 -1.11 0.11 115.31 120.84 1j40 h LEU 91 Ca 0.47 -0.16 -0.03 0.00 0.84 0.00 0.00 57.88 59.01 1j40 h LEU 91 Cb 0.37 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.43 1j40 h LEU 91 CO -0.23 0.08 -0.03 0.45 -0.34 0.00 0.00 178.44 178.37 1j40 h HIS 92 N -0.34 0.24 0.08 1.25 3.86 -0.89 -1.41 115.15 117.95 1j40 h HIS 92 Ca -0.02 -0.01 -0.00 0.00 -1.16 0.00 0.00 60.37 59.18 1j40 h HIS 92 Cb 0.28 -0.07 0.00 0.00 1.06 0.00 0.00 27.41 28.68 1j40 h HIS 92 CO -0.01 0.28 -0.04 0.00 0.86 0.00 0.00 177.93 179.01 1j40 h ASP 94 N -0.63 0.79 0.02 0.00 3.32 -0.80 -2.74 116.42 116.38 1j40 h ASP 94 Ca -0.01 -0.53 -0.39 0.00 0.02 0.00 0.00 57.03 56.13 1j40 h ASP 94 Cb 0.09 -0.23 -0.06 0.00 0.22 0.00 0.00 39.33 39.34 1j40 h ASP 94 CO 0.02 1.31 -2.40 0.29 -1.72 0.00 0.00 179.24 176.74 1j40 n LYS 95 N -3.89 0.67 0.01 3.56 4.76 -0.67 -4.66 118.16 117.93 1j40 n LYS 95 Ca -0.07 0.16 0.11 0.00 -2.87 0.00 0.00 58.31 55.65 1j40 n LYS 95 Cb 0.75 -1.55 -0.13 0.00 -1.84 0.00 0.00 35.03 32.25 1j40 n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1j40 n LEU 96 N -3.27 0.21 -3.70 -0.35 4.77 -0.62 -5.00 117.00 109.03 1j40 n LEU 96 Ca -0.43 0.03 -0.24 0.00 -0.03 0.00 0.00 56.01 55.33 1j40 n LEU 96 Cb 1.00 -0.01 0.05 0.00 -2.33 0.00 0.00 43.42 42.13 1j40 n LEU 96 CO 0.29 -0.02 0.09 1.41 -1.33 0.00 0.00 177.39 177.84 1j40 n HIS 97 N -2.28 -2.32 -3.37 -1.77 8.25 -0.42 -4.96 115.22 108.36 1j40 n HIS 97 Ca -0.03 0.92 -0.40 0.00 -0.26 0.00 0.00 57.72 57.96 1j40 n HIS 97 Cb 0.55 -4.53 -0.09 0.00 1.12 0.00 0.00 29.99 27.04 1j40 n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1j40 s VAL 98 N -3.42 5.15 0.03 1.59 1.01 -0.44 -5.03 120.40 119.30 1j40 s VAL 98 Ca 0.35 0.47 -0.32 0.00 0.00 0.00 0.00 61.98 62.49 1j40 s VAL 98 Cb -0.17 -3.75 -0.10 0.00 0.00 0.00 0.00 36.38 32.36 1j40 s VAL 98 CO 0.79 0.07 1.90 -0.67 0.00 0.00 0.00 175.10 177.19 1j40 n ASP 99 N 5.39 3.92 0.20 3.32 -0.08 -1.26 -4.73 116.55 123.32 1j40 n ASP 99 Ca -0.08 0.95 0.14 0.00 -1.51 0.00 0.00 54.79 54.29 1j40 n ASP 99 Cb 0.50 -1.49 0.72 0.00 2.34 0.00 0.00 41.12 43.20 1j40 n ASP 99 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1j40 h PRO 100 N 9.55 0.00 -0.52 -0.67 0.11 -1.96 -1.39 132.00 137.11 1j40 h PRO 100 Ca -0.48 0.00 0.15 0.00 0.11 0.00 0.00 66.00 65.77 1j40 h PRO 100 Cb 1.24 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.33 1j40 h PRO 100 CO 0.94 0.00 0.38 1.49 -0.21 0.00 0.00 178.00 180.60 1j40 h GLU 101 N 0.00 0.03 0.00 1.05 4.57 -1.98 -0.08 114.58 118.16 1j40 h GLU 101 Ca 0.00 -0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.16 1j40 h GLU 101 Cb 0.01 -0.01 -0.00 0.00 -0.16 0.00 0.00 28.75 28.59 1j40 h GLU 101 CO 0.00 0.02 -0.07 -0.91 -1.18 0.00 0.00 179.01 176.87 1j40 h ASN 102 N 0.03 0.00 0.02 1.04 4.21 -1.63 -2.30 115.58 116.95 1j40 h ASN 102 Ca 0.25 0.00 -0.08 0.00 1.21 0.00 0.00 56.30 57.68 1j40 h ASN 102 Cb 0.96 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 38.15 1j40 h ASN 102 CO -0.01 0.07 -0.23 -0.26 -1.29 0.00 0.00 177.43 175.70 1j40 h PHE 103 N 0.00 0.39 -0.37 1.19 0.04 -1.20 -1.29 116.94 115.70 1j40 h PHE 103 Ca -0.00 -0.07 -0.15 0.00 2.80 0.00 0.00 57.97 60.55 1j40 h PHE 103 Cb 0.14 -0.10 -0.01 0.00 2.20 0.00 0.00 35.95 38.18 1j40 h PHE 103 CO 0.00 0.57 -0.35 0.00 -0.60 0.00 0.00 178.31 177.93 1j40 h ARG 104 N 0.32 0.86 -0.26 1.51 -0.00 -1.50 -1.36 114.38 113.95 1j40 h ARG 104 Ca 0.05 -0.42 -0.01 0.00 -0.50 0.00 0.00 59.98 59.10 1j40 h ARG 104 Cb 0.59 0.00 -0.01 0.00 0.00 0.00 0.00 29.97 30.55 1j40 h ARG 104 CO 0.04 1.07 0.14 -0.07 0.00 0.00 0.00 179.97 181.15 1j40 h LEU 105 N 0.71 0.32 -0.71 3.04 3.38 -1.32 -1.83 115.31 118.90 1j40 h LEU 105 Ca 0.07 -0.09 -0.06 0.00 0.09 0.00 0.00 57.88 57.88 1j40 h LEU 105 Cb 0.91 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.55 1j40 h LEU 105 CO 0.08 0.32 0.19 0.25 0.09 0.00 0.00 178.44 179.38 1j40 h LEU 106 N 0.30 1.07 -0.57 1.67 5.85 -1.17 -1.31 115.31 121.15 1j40 h LEU 106 Ca 0.09 -0.22 0.07 0.00 0.84 0.00 0.00 57.88 58.65 1j40 h LEU 106 Cb 0.08 -0.28 -0.06 0.00 0.37 0.00 0.00 40.66 40.77 1j40 h LEU 106 CO -0.01 1.01 0.26 1.23 -0.34 0.00 0.00 178.44 180.59 1j40 h GLY 107 N 1.07 0.81 2.00 3.75 0.00 -0.98 0.45 103.07 110.17 1j40 h GLY 107 Ca 0.23 -0.17 -0.16 0.00 0.00 0.00 0.00 47.33 47.23 1j40 h GLY 107 CO -0.00 0.07 -0.75 3.43 0.00 0.00 0.00 176.54 179.29 1j40 h ASN 108 N 0.50 0.00 -0.54 0.19 2.35 -0.99 -1.95 115.58 115.14 1j40 h ASN 108 Ca 0.27 0.00 -0.05 0.00 -0.55 0.00 0.00 56.30 55.96 1j40 h ASN 108 Cb 0.24 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.58 1j40 h ASN 108 CO -0.22 0.75 0.12 0.58 -1.65 0.00 0.00 177.43 177.02 1j40 h VAL 109 N 0.00 1.25 -0.68 2.81 2.07 -0.79 -1.34 116.25 119.56 1j40 h VAL 109 Ca -0.01 -0.88 0.05 0.00 0.82 0.00 0.00 66.70 66.68 1j40 h VAL 109 Cb 1.47 0.79 -0.05 0.00 -1.52 0.00 0.00 31.29 31.98 1j40 h VAL 109 CO 0.10 0.32 0.39 0.25 0.02 0.00 0.00 177.57 178.65 1j40 h LEU 110 N 0.76 0.60 -0.70 2.57 5.85 -0.76 0.14 115.31 123.76 1j40 h LEU 110 Ca 0.17 0.02 -0.00 0.00 0.84 0.00 0.00 57.88 58.91 1j40 h LEU 110 Cb 0.35 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 41.24 1j40 h LEU 110 CO 0.00 0.40 0.43 0.58 -0.34 0.00 0.00 178.44 179.51 1j40 h VAL 111 N 0.74 1.20 -0.99 1.05 2.07 -1.02 0.76 116.25 120.06 1j40 h VAL 111 Ca 0.29 -0.44 0.02 0.00 0.82 0.00 0.00 66.70 67.40 1j40 h VAL 111 Cb 0.14 0.22 -0.05 0.00 -1.52 0.00 0.00 31.29 30.08 1j40 h VAL 111 CO -0.16 0.21 0.65 0.00 0.02 0.00 0.00 177.57 178.29 1j40 h VAL 113 N 1.30 1.29 -0.62 0.00 2.07 -0.21 -0.26 116.25 119.82 1j40 h VAL 113 Ca 0.38 -1.61 -0.06 0.00 0.82 0.00 0.00 66.70 66.23 1j40 h VAL 113 Cb -0.09 1.53 -0.03 0.00 -1.52 0.00 0.00 31.29 31.19 1j40 h VAL 113 CO -0.10 0.52 0.17 -0.07 0.02 0.00 0.00 177.57 178.11 1j40 h LEU 114 N 0.58 0.93 -0.93 2.57 3.38 -0.58 -1.31 115.31 119.94 1j40 h LEU 114 Ca 0.04 -0.22 -0.03 0.00 0.09 0.00 0.00 57.88 57.76 1j40 h LEU 114 Cb 0.98 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 41.45 1j40 h LEU 114 CO 0.09 0.91 0.38 0.00 0.09 0.00 0.00 178.44 179.91 1j40 h ALA 115 N 1.06 1.16 -0.40 1.53 0.00 -0.91 -0.40 119.26 121.30 1j40 h ALA 115 Ca 0.20 -0.16 -0.11 0.00 0.00 0.00 0.00 54.91 54.84 1j40 h ALA 115 Cb 0.33 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1j40 h ALA 115 CO -0.00 0.63 -0.18 1.25 0.00 0.00 0.00 179.25 180.95 1j40 h HIS 116 N 1.13 0.95 0.07 0.00 -0.00 -0.70 0.03 115.15 116.64 1j40 h HIS 116 Ca 0.27 -0.23 -0.00 0.00 -0.00 0.00 0.00 60.37 60.41 1j40 h HIS 116 Cb 0.12 -0.22 0.00 0.00 -0.00 0.00 0.00 27.41 27.31 1j40 h HIS 116 CO 0.01 0.99 -0.04 1.25 -0.00 0.00 0.00 177.93 180.15 1j40 h HIS 117 N 0.64 -0.09 0.00 5.26 6.17 -1.08 -3.35 115.15 122.70 1j40 h HIS 117 Ca 0.09 -0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.17 1j40 h HIS 117 Cb 0.73 0.03 0.00 0.00 2.52 0.00 0.00 27.41 30.69 1j40 h HIS 117 CO 0.06 0.40 -0.24 0.74 0.71 0.00 0.00 177.93 179.59 1j40 h PHE 118 N -0.64 0.00 0.00 5.26 0.04 -1.06 -3.49 116.94 117.05 1j40 h PHE 118 Ca -0.01 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.76 1j40 h PHE 118 Cb 0.53 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.68 1j40 h PHE 118 CO 0.10 0.00 0.00 0.41 -0.60 0.00 0.00 178.31 178.22 1j40 n GLY 119 N 1.23 3.26 0.36 -1.45 0.00 -0.01 -1.85 105.19 106.72 1j40 n GLY 119 Ca 0.04 -0.15 0.18 0.00 0.00 0.00 0.00 46.02 46.09 1j40 n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1j40 h LYS 120 N 0.00 0.00 0.00 1.61 3.64 -1.95 -0.00 116.57 119.87 1j40 h LYS 120 Ca 0.00 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.35 1j40 h LYS 120 Cb 0.00 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 31.82 1j40 h LYS 120 CO 0.00 0.00 -0.14 1.49 -2.27 0.00 0.00 179.45 178.53 1j40 h GLU 121 N 0.00 0.00 -4.21 1.90 4.81 -1.76 -3.28 114.58 112.03 1j40 h GLU 121 Ca 0.12 0.00 -0.73 0.00 -0.13 0.00 0.00 59.36 58.63 1j40 h GLU 121 Cb 0.73 0.00 -0.11 0.00 0.63 0.00 0.00 28.75 30.00 1j40 h GLU 121 CO -0.00 0.14 2.35 0.34 -0.73 0.00 0.00 179.01 181.11 1j40 n PHE 122 N -3.63 3.70 -1.17 0.92 7.35 -0.02 -4.94 117.46 119.67 1j40 n PHE 122 Ca -0.02 -2.94 -0.30 0.00 -0.76 0.00 0.00 57.45 53.43 1j40 n PHE 122 Cb 0.26 -2.30 0.13 0.00 0.35 0.00 0.00 39.48 37.92 1j40 n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1j40 s THR 123 N 2.13 2.78 0.21 -2.13 -4.23 -1.24 -4.65 115.64 108.51 1j40 s THR 123 Ca 0.45 0.25 -0.09 0.00 -1.18 0.00 0.00 61.69 61.12 1j40 s THR 123 Cb 0.09 -2.70 0.15 0.00 1.34 0.00 0.00 72.50 71.37 1j40 s THR 123 CO -0.02 -0.33 1.76 -0.65 -0.54 0.00 0.00 174.62 174.84 1j40 h PRO 124 N -1.49 0.45 -0.59 3.99 0.11 -1.93 0.11 132.00 132.65 1j40 h PRO 124 Ca -0.48 -0.03 -0.03 0.00 0.11 0.00 0.00 66.00 65.57 1j40 h PRO 124 Cb 1.27 -0.10 -0.03 0.00 0.11 0.00 0.00 31.00 32.25 1j40 h PRO 124 CO 0.53 0.30 0.24 -1.35 -0.21 0.00 0.00 178.00 177.51 1j40 h PRO 125 N 0.46 0.85 -0.41 1.05 0.11 -1.99 -0.14 132.00 131.93 1j40 h PRO 125 Ca 0.31 -0.13 -0.08 0.00 0.11 0.00 0.00 66.00 66.22 1j40 h PRO 125 Cb 0.37 -0.15 -0.01 0.00 0.11 0.00 0.00 31.00 31.31 1j40 h PRO 125 CO -0.29 0.69 -0.04 0.28 -0.21 0.00 0.00 178.00 178.43 1j40 h VAL 126 N 0.84 1.27 -0.45 3.15 2.07 -1.72 -2.08 116.25 119.33 1j40 h VAL 126 Ca 0.20 -1.10 0.04 0.00 0.82 0.00 0.00 66.70 66.66 1j40 h VAL 126 Cb 0.15 1.16 -0.04 0.00 -1.52 0.00 0.00 31.29 31.04 1j40 h VAL 126 CO -0.02 0.37 0.22 -0.61 0.02 0.00 0.00 177.57 177.55 1j40 h GLN 127 N 0.57 0.42 -0.99 1.57 4.15 -0.54 -1.45 115.11 118.85 1j40 h GLN 127 Ca 0.11 -0.03 0.04 0.00 0.77 0.00 0.00 58.65 59.55 1j40 h GLN 127 Cb 0.55 -0.09 -0.06 0.00 0.21 0.00 0.00 27.48 28.08 1j40 h GLN 127 CO 0.03 0.28 0.64 0.00 -1.93 0.00 0.00 178.83 177.85 1j40 h ALA 128 N 1.25 1.32 -0.45 3.38 0.00 -0.73 0.15 119.26 124.18 1j40 h ALA 128 Ca 0.20 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 55.02 1j40 h ALA 128 Cb 0.12 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 1j40 h ALA 128 CO -0.15 0.52 0.10 0.00 0.00 0.00 0.00 179.25 179.73 1j40 h ALA 129 N 1.41 0.59 0.00 0.00 0.00 -1.00 -2.42 119.26 117.84 1j40 h ALA 129 Ca 0.40 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 55.06 1j40 h ALA 129 Cb 0.03 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 1j40 h ALA 129 CO -0.13 0.28 -0.20 1.88 0.00 0.00 0.00 179.25 181.07 1j40 h TYR 130 N 0.59 0.00 -0.39 0.00 0.05 -0.55 -1.79 116.97 114.88 1j40 h TYR 130 Ca 0.14 0.00 -0.11 0.00 0.05 0.00 0.00 58.73 58.80 1j40 h TYR 130 Cb 0.33 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.06 1j40 h TYR 130 CO 0.02 0.20 -0.22 1.96 -1.05 0.00 0.00 178.16 179.07 1j40 h GLN 131 N 0.00 0.77 -0.55 4.88 1.08 -0.41 -0.24 115.11 120.64 1j40 h GLN 131 Ca -0.00 -0.31 -0.01 0.00 -1.45 0.00 0.00 58.65 56.88 1j40 h GLN 131 Cb 0.37 -0.04 -0.03 0.00 -0.05 0.00 0.00 27.48 27.74 1j40 h GLN 131 CO 0.03 0.92 0.32 0.87 -0.95 0.00 0.00 178.83 180.02 1j40 h LYS 132 N 0.67 0.75 0.21 1.46 1.57 -0.93 -1.46 116.57 118.84 1j40 h LYS 132 Ca 0.09 -0.07 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 1j40 h LYS 132 Cb 0.73 -0.15 -0.00 0.00 0.08 0.00 0.00 32.23 32.89 1j40 h LYS 132 CO 0.06 0.56 -0.12 0.28 -0.57 0.00 0.00 179.45 179.66 1j40 h VAL 133 N 0.74 0.75 -0.08 0.50 2.07 -0.88 0.06 116.25 119.41 1j40 h VAL 133 Ca 0.20 0.00 -0.12 0.00 0.82 0.00 0.00 66.70 67.60 1j40 h VAL 133 Cb 0.01 0.75 -0.01 0.00 -1.52 0.00 0.00 31.29 30.51 1j40 h VAL 133 CO -0.04 0.00 -0.47 -0.37 0.02 0.00 0.00 177.57 176.71 1j40 h VAL 134 N -0.31 1.34 -0.49 2.57 -1.51 -0.97 0.68 116.25 117.55 1j40 h VAL 134 Ca -0.02 -1.67 -0.06 0.00 -1.23 0.00 0.00 66.70 63.72 1j40 h VAL 134 Cb 0.25 1.80 -0.02 0.00 -2.13 0.00 0.00 31.29 31.19 1j40 h VAL 134 CO 0.03 0.49 0.08 0.00 -1.23 0.00 0.00 177.57 176.94 1j40 h ALA 135 N 1.35 0.66 -0.70 5.19 0.00 -1.20 -1.31 119.26 123.25 1j40 h ALA 135 Ca 0.01 -0.24 -0.05 0.00 0.00 0.00 0.00 54.91 54.63 1j40 h ALA 135 Cb 0.90 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.47 1j40 h ALA 135 CO 0.07 0.39 0.22 0.78 0.00 0.00 0.00 179.25 180.71 1j40 h GLY 136 N 0.69 1.16 0.93 0.00 0.00 -0.21 -0.46 103.07 105.19 1j40 h GLY 136 Ca 0.15 -0.69 -0.05 0.00 0.00 0.00 0.00 47.33 46.74 1j40 h GLY 136 CO 0.01 0.64 0.03 -2.08 0.00 0.00 0.00 176.54 175.14 1j40 h VAL 137 N 1.02 1.25 -0.40 4.60 2.07 -0.83 -0.42 116.25 123.54 1j40 h VAL 137 Ca 0.23 -0.93 -0.01 0.00 0.82 0.00 0.00 66.70 66.80 1j40 h VAL 137 Cb 0.30 1.11 -0.02 0.00 -1.52 0.00 0.00 31.29 31.16 1j40 h VAL 137 CO -0.01 0.31 0.20 0.00 0.02 0.00 0.00 177.57 178.09 1j40 h ALA 138 N 0.90 0.52 -0.77 1.67 0.00 -1.07 0.87 119.26 121.38 1j40 h ALA 138 Ca 0.11 -0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 1j40 h ALA 138 Cb 0.42 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 18.01 1j40 h ALA 138 CO 0.01 0.08 0.38 -0.97 0.00 0.00 0.00 179.25 178.76 1j40 h ASN 139 N 0.51 1.00 -0.48 0.00 -0.73 -1.03 -0.70 115.58 114.15 1j40 h ASN 139 Ca 0.14 -0.13 -0.10 0.00 1.87 0.00 0.00 56.30 58.08 1j40 h ASN 139 Cb 0.11 -0.26 -0.02 0.00 0.27 0.00 0.00 38.32 38.43 1j40 h ASN 139 CO -0.02 0.85 -0.10 0.00 -0.37 0.00 0.00 177.43 177.78 1j40 h ALA 140 N 1.20 0.66 0.00 1.57 0.00 -0.77 -2.46 119.26 119.45 1j40 h ALA 140 Ca 0.27 -0.34 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 1j40 h ALA 140 Cb 0.10 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.72 1j40 h ALA 140 CO -0.04 0.56 -0.14 -0.07 0.00 0.00 0.00 179.25 179.57 1j40 h LEU 141 N 0.77 0.00 0.00 0.00 3.38 -0.56 -2.50 115.31 116.39 1j40 h LEU 141 Ca 0.12 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.09 1j40 h LEU 141 Cb 0.66 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.41 1j40 h LEU 141 CO 0.05 0.14 -0.25 0.00 0.09 0.00 0.00 178.44 178.47 1j40 n ALA 142 N -2.23 2.78 0.11 1.53 0.00 -0.29 -4.41 120.51 117.99 1j40 n ALA 142 Ca -0.01 -0.19 -0.03 0.00 0.00 0.00 0.00 53.44 53.21 1j40 n ALA 142 Cb 0.29 -1.32 0.15 0.00 0.00 0.00 0.00 19.45 18.57 1j40 n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1j40 h HIS 143 N 0.00 0.16 -0.60 0.00 6.17 -1.00 -2.79 115.15 117.10 1j40 h HIS 143 Ca 0.00 -0.06 0.00 0.00 0.71 0.00 0.00 60.37 61.02 1j40 h HIS 143 Cb 0.57 -0.03 0.00 0.00 2.52 0.00 0.00 27.41 30.48 1j40 h HIS 143 CO 0.00 0.70 0.00 1.63 0.71 0.00 0.00 177.93 180.97 1j40 n LYS 144 N -3.85 2.67 -1.94 5.26 4.76 -1.26 -4.93 118.16 118.88 1j40 n LYS 144 Ca -0.02 -2.26 -0.35 0.00 -2.87 0.00 0.00 58.31 52.81 1j40 n LYS 144 Cb 0.61 -1.57 0.04 0.00 -1.84 0.00 0.00 35.03 32.27 1j40 n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1j40 s TYR 145 N -1.36 2.43 0.00 2.13 1.51 -1.05 -4.70 117.35 116.31 1j40 s TYR 145 Ca 0.42 1.54 0.00 0.00 -1.01 0.00 0.00 57.07 58.02 1j40 s TYR 145 Cb 0.23 -3.39 0.00 0.00 -0.11 0.00 0.00 41.96 38.69 1j40 s TYR 145 CO 0.26 -2.06 0.00 -2.39 -1.11 0.00 0.00 175.55 170.25