#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j40 s HIS 2 N 0.00 1.06 0.26 3.52 3.76 -1.26 -4.98 115.29 117.65 1j40 s HIS 2 Ca 0.00 -0.81 -0.22 0.00 -0.15 0.00 0.00 55.06 53.87 1j40 s HIS 2 Cb 0.00 -1.03 -0.09 0.00 1.11 0.00 0.00 32.58 32.57 1j40 s HIS 2 CO 0.00 -0.58 0.82 -0.51 -0.85 0.00 0.00 174.74 173.62 1j40 s LEU 3 N 1.85 4.34 0.77 0.89 1.02 -1.26 -5.07 118.68 121.22 1j40 s LEU 3 Ca -0.00 1.60 -0.11 0.00 0.02 0.00 0.00 54.13 55.64 1j40 s LEU 3 Cb -0.16 -3.76 0.05 0.00 0.02 0.00 0.00 46.19 42.34 1j40 s LEU 3 CO -0.08 -0.01 1.09 0.42 0.02 0.00 0.00 176.35 177.79 1j40 s THR 4 N -1.56 3.40 0.28 5.49 -4.23 -1.26 -4.82 115.64 112.94 1j40 s THR 4 Ca 0.46 0.45 0.02 0.00 -1.18 0.00 0.00 61.69 61.44 1j40 s THR 4 Cb -0.18 -2.99 0.28 0.00 1.34 0.00 0.00 72.50 70.96 1j40 s THR 4 CO 0.22 -0.59 1.81 -0.65 -0.54 0.00 0.00 174.62 174.86 1j40 h PRO 5 N -1.09 0.83 -0.36 3.99 0.11 -1.99 -0.54 132.00 132.95 1j40 h PRO 5 Ca -0.44 -0.05 -0.12 0.00 0.11 0.00 0.00 66.00 65.50 1j40 h PRO 5 Cb 1.23 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.14 1j40 h PRO 5 CO 0.53 0.55 -0.25 1.05 -0.21 0.00 0.00 178.00 179.66 1j40 h GLU 6 N 0.86 0.72 -0.67 1.05 9.09 -1.99 -1.52 114.58 122.12 1j40 h GLU 6 Ca 0.51 -0.30 -0.07 0.00 0.05 0.00 0.00 59.36 59.55 1j40 h GLU 6 Cb 0.62 -0.03 -0.03 0.00 -1.65 0.00 0.00 28.75 27.66 1j40 h GLU 6 CO -0.31 0.90 0.16 0.93 0.05 0.00 0.00 179.01 180.73 1j40 h GLU 7 N 0.62 1.07 -0.42 1.06 5.08 -1.76 -0.76 114.58 119.49 1j40 h GLU 7 Ca 0.08 -0.26 0.02 0.00 -1.00 0.00 0.00 59.36 58.20 1j40 h GLU 7 Cb 0.75 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.84 1j40 h GLU 7 CO 0.06 0.96 0.25 0.87 -1.00 0.00 0.00 179.01 180.15 1j40 h LYS 8 N 1.00 0.49 -0.65 2.33 1.57 -0.82 0.15 116.57 120.64 1j40 h LYS 8 Ca 0.21 -0.03 0.02 0.00 -1.87 0.00 0.00 60.65 58.97 1j40 h LYS 8 Cb 0.38 -0.11 -0.04 0.00 0.08 0.00 0.00 32.23 32.54 1j40 h LYS 8 CO 0.00 0.32 0.42 0.77 -0.57 0.00 0.00 179.45 180.39 1j40 h SER 9 N 0.50 0.71 -0.37 0.86 0.02 -1.10 -1.04 113.55 113.14 1j40 h SER 9 Ca 0.16 -0.01 -0.02 0.00 -0.84 0.00 0.00 61.79 61.08 1j40 h SER 9 Cb 0.00 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.36 1j40 h SER 9 CO -0.07 0.51 0.13 0.00 -1.14 0.00 0.00 176.83 176.26 1j40 h ALA 10 N 1.25 0.48 -0.15 3.77 0.00 -0.74 -0.30 119.26 123.57 1j40 h ALA 10 Ca 0.25 -0.14 0.02 0.00 0.00 0.00 0.00 54.91 55.03 1j40 h ALA 10 Cb -0.05 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1j40 h ALA 10 CO -0.07 0.09 0.02 0.28 0.00 0.00 0.00 179.25 179.57 1j40 h VAL 11 N 0.44 0.92 -0.58 0.00 2.07 -0.76 -1.68 116.25 116.67 1j40 h VAL 11 Ca 0.12 -0.03 -0.03 0.00 0.82 0.00 0.00 66.70 67.58 1j40 h VAL 11 Cb 0.21 0.84 -0.03 0.00 -1.52 0.00 0.00 31.29 30.79 1j40 h VAL 11 CO -0.01 0.01 0.24 0.74 0.02 0.00 0.00 177.57 178.58 1j40 h THR 12 N 0.08 1.22 -0.15 2.57 2.02 -1.02 -1.02 112.91 116.62 1j40 h THR 12 Ca 0.07 -0.69 0.00 0.00 0.77 0.00 0.00 66.41 66.56 1j40 h THR 12 Cb 0.07 0.59 -0.01 0.00 -1.74 0.00 0.00 68.15 67.05 1j40 h THR 12 CO -0.10 0.27 0.09 0.00 0.37 0.00 0.00 175.52 176.15 1j40 h ALA 13 N 1.09 0.18 -0.49 6.16 0.00 -0.89 -2.10 119.26 123.22 1j40 h ALA 13 Ca 0.20 -0.00 -0.07 0.00 0.00 0.00 0.00 54.91 55.03 1j40 h ALA 13 Cb 0.19 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1j40 h ALA 13 CO -0.02 -0.34 0.02 1.25 0.00 0.00 0.00 179.25 180.15 1j40 h LEU 14 N 0.18 0.83 -1.50 0.00 5.85 -1.15 -3.06 115.31 116.47 1j40 h LEU 14 Ca 0.06 -0.30 -0.02 0.00 0.84 0.00 0.00 57.88 58.46 1j40 h LEU 14 Cb -0.01 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 40.78 1j40 h LEU 14 CO -0.02 0.93 0.08 -0.25 -0.34 0.00 0.00 178.44 178.83 1j40 h TRP 15 N 0.72 0.41 -0.16 1.25 2.91 -0.97 -1.19 115.95 118.91 1j40 h TRP 15 Ca 0.14 -0.02 0.05 0.00 1.13 0.00 0.00 58.89 60.19 1j40 h TRP 15 Cb 0.49 -0.13 -0.01 0.00 -0.51 0.00 0.00 29.16 29.01 1j40 h TRP 15 CO 0.04 0.36 0.27 0.78 -1.03 0.00 0.00 178.44 178.86 1j40 h GLY 16 N 0.61 0.00 -1.02 2.65 0.00 -1.27 -1.02 103.07 103.02 1j40 h GLY 16 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.43 1j40 h GLY 16 CO -0.01 0.00 -0.40 0.28 0.00 0.00 0.00 176.54 176.41 1j40 n LYS 17 N -3.44 1.32 -2.70 4.80 5.02 -0.45 -4.95 118.16 117.77 1j40 n LYS 17 Ca 0.01 -1.08 -0.41 0.00 -2.02 0.00 0.00 58.31 54.82 1j40 n LYS 17 Cb 0.38 -1.48 -0.04 0.00 -0.02 0.00 0.00 35.03 33.87 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 -2.42 4.42 -0.87 -0.18 1.01 -0.39 -4.99 120.40 116.98 1j40 s VAL 18 Ca 0.20 2.02 -0.22 0.00 0.00 0.00 0.00 61.98 63.98 1j40 s VAL 18 Cb 0.18 -4.29 0.08 0.00 0.00 0.00 0.00 36.38 32.35 1j40 s VAL 18 CO 0.54 0.32 1.21 0.21 0.00 0.00 0.00 175.10 177.37 1j40 s ASN 19 N -0.03 6.43 0.20 3.32 3.84 -1.26 -4.92 114.94 122.53 1j40 s ASN 19 Ca 0.47 -1.43 -0.11 0.00 0.21 0.00 0.00 52.86 52.01 1j40 s ASN 19 Cb -0.24 -2.48 0.18 0.00 -0.55 0.00 0.00 41.25 38.16 1j40 s ASN 19 CO 0.30 -1.38 1.84 0.58 -2.79 0.00 0.00 177.10 175.64 1j40 h VAL 20 N 6.19 1.07 0.14 -5.21 2.07 -1.94 0.27 116.25 118.85 1j40 h VAL 20 Ca 0.02 -0.27 0.02 0.00 0.82 0.00 0.00 66.70 67.29 1j40 h VAL 20 Cb 1.03 0.22 -0.04 0.00 -1.52 0.00 0.00 31.29 30.98 1j40 h VAL 20 CO 1.24 0.14 -0.31 0.44 0.02 0.00 0.00 177.57 179.11 1j40 h ASP 21 N 0.78 -0.89 -0.15 0.57 3.32 -1.91 -1.21 116.42 116.92 1j40 h ASP 21 Ca 0.27 0.10 0.02 0.00 0.02 0.00 0.00 57.03 57.43 1j40 h ASP 21 Cb 0.04 0.33 -0.02 0.00 0.22 0.00 0.00 39.33 39.91 1j40 h ASP 21 CO -0.12 -0.41 0.04 -0.08 -1.72 0.00 0.00 179.24 176.96 1j40 h GLU 22 N -0.55 0.11 -0.62 3.56 4.22 -1.75 -2.81 114.58 116.75 1j40 h GLU 22 Ca 0.02 -0.01 -0.06 0.00 0.08 0.00 0.00 59.36 59.40 1j40 h GLU 22 Cb 0.57 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.77 1j40 h GLU 22 CO -0.17 0.07 0.15 0.28 -2.18 0.00 0.00 179.01 177.17 1j40 h VAL 23 N 0.11 1.24 -0.18 0.32 2.07 -0.95 -1.66 116.25 117.21 1j40 h VAL 23 Ca 0.07 -0.88 -0.00 0.00 0.82 0.00 0.00 66.70 66.70 1j40 h VAL 23 Cb 0.05 0.60 -0.01 0.00 -1.52 0.00 0.00 31.29 30.41 1j40 h VAL 23 CO -0.08 0.34 0.11 1.23 0.02 0.00 0.00 177.57 179.19 1j40 h GLY 24 N 1.03 0.27 0.91 2.17 0.00 -1.12 0.06 103.07 106.38 1j40 h GLY 24 Ca 0.20 -0.11 0.02 0.00 0.00 0.00 0.00 47.33 47.44 1j40 h GLY 24 CO -0.00 0.11 0.42 -1.33 0.00 0.00 0.00 176.54 175.73 1j40 h GLY 25 N 0.22 0.94 0.93 4.60 0.00 -1.31 -1.09 103.07 107.36 1j40 h GLY 25 Ca 0.07 -0.32 -0.05 0.00 0.00 0.00 0.00 47.33 47.03 1j40 h GLY 25 CO -0.01 0.28 0.07 -2.09 0.00 0.00 0.00 176.54 174.79 1j40 h GLU 26 N 0.82 0.65 -0.06 4.80 4.57 -1.06 0.26 114.58 124.57 1j40 h GLU 26 Ca 0.26 -0.17 -0.00 0.00 -1.18 0.00 0.00 59.36 58.26 1j40 h GLU 26 Cb -0.01 -0.08 -0.00 0.00 -0.16 0.00 0.00 28.75 28.50 1j40 h GLU 26 CO -0.09 0.70 0.02 0.00 -1.18 0.00 0.00 179.01 178.46 1j40 h ALA 27 N 0.93 0.08 -0.54 2.92 0.00 -0.84 0.18 119.26 121.98 1j40 h ALA 27 Ca 0.12 -0.10 -0.05 0.00 0.00 0.00 0.00 54.91 54.87 1j40 h ALA 27 Cb 0.36 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 1j40 h ALA 27 CO 0.01 -0.32 0.13 1.25 0.00 0.00 0.00 179.25 180.31 1j40 h LEU 28 N -0.09 0.83 -0.27 0.00 5.85 -1.19 -1.05 115.31 119.39 1j40 h LEU 28 Ca 0.02 -0.24 0.05 0.00 0.84 0.00 0.00 57.88 58.55 1j40 h LEU 28 Cb 0.20 -0.22 -0.05 0.00 0.37 0.00 0.00 40.66 40.96 1j40 h LEU 28 CO -0.00 0.85 -0.02 1.23 -0.34 0.00 0.00 178.44 180.16 1j40 h GLY 29 N 0.77 0.24 1.80 3.75 0.00 -0.88 -2.12 103.07 106.63 1j40 h GLY 29 Ca 0.17 0.05 -0.06 0.00 0.00 0.00 0.00 47.33 47.49 1j40 h GLY 29 CO 0.00 -0.07 -0.20 3.21 0.00 0.00 0.00 176.54 179.49 1j40 h ARG 30 N 0.05 0.25 -0.25 4.80 3.08 -0.74 -1.10 114.38 120.48 1j40 h ARG 30 Ca 0.13 -0.07 0.04 0.00 0.07 0.00 0.00 59.98 60.14 1j40 h ARG 30 Cb 0.18 -0.03 -0.03 0.00 0.08 0.00 0.00 29.97 30.17 1j40 h ARG 30 CO -0.24 0.44 0.04 1.25 -1.07 0.00 0.00 179.97 180.40 1j40 h LEU 31 N 0.23 -0.01 -1.28 3.04 5.85 -0.77 0.17 115.31 122.54 1j40 h LEU 31 Ca 0.04 0.04 -0.04 0.00 0.84 0.00 0.00 57.88 58.76 1j40 h LEU 31 Cb 0.48 0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.57 1j40 h LEU 31 CO 0.03 0.03 -0.21 -0.07 -0.34 0.00 0.00 178.44 177.88 1j40 h LEU 32 N 0.13 0.00 0.08 2.25 3.38 -0.71 -0.11 115.31 120.33 1j40 h LEU 32 Ca 0.12 0.00 -0.19 0.00 0.09 0.00 0.00 57.88 57.90 1j40 h LEU 32 Cb 0.12 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.87 1j40 h LEU 32 CO -0.16 0.21 -0.94 0.58 0.09 0.00 0.00 178.44 178.22 1j40 h VAL 33 N 0.00 1.29 0.01 1.22 2.07 -0.82 -3.27 116.25 116.75 1j40 h VAL 33 Ca -0.00 -2.39 -0.22 0.00 0.82 0.00 0.00 66.70 64.90 1j40 h VAL 33 Cb 0.67 2.90 0.00 0.00 -1.52 0.00 0.00 31.29 33.34 1j40 h VAL 33 CO 0.03 0.63 -0.95 0.58 0.02 0.00 0.00 177.57 177.88 1j40 h VAL 34 N -0.58 1.42 -2.39 2.57 2.07 -0.64 -3.35 116.25 115.35 1j40 h VAL 34 Ca -0.21 -2.50 -0.60 0.00 0.82 0.00 0.00 66.70 64.22 1j40 h VAL 34 Cb 1.50 2.45 -0.41 0.00 -1.52 0.00 0.00 31.29 33.30 1j40 h VAL 34 CO 0.03 0.74 -0.67 -1.22 0.02 0.00 0.00 177.57 176.47 1j40 n TYR 35 N -3.72 2.85 0.30 1.57 4.01 -0.06 -4.98 117.16 117.13 1j40 n TYR 35 Ca -0.06 -4.08 0.19 0.00 -0.16 0.00 0.00 57.90 53.78 1j40 n TYR 35 Cb 0.84 -0.51 0.95 0.00 -0.31 0.00 0.00 39.34 40.31 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 4.51 0.00 -0.01 -0.72 0.13 -1.70 -0.83 132.00 133.37 1j40 h PRO 36 Ca 0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 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 0.00 0.02 0.11 -0.23 0.00 0.00 178.00 178.64 1j40 h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.92 -1.48 115.95 114.20 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 0.11 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.35 1j40 h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 1j40 n THR 38 N -3.84 0.97 0.24 0.12 -2.24 -0.32 -1.87 114.28 107.34 1j40 n THR 38 Ca -0.03 0.42 0.11 0.00 -2.27 0.00 0.00 64.05 62.29 1j40 n THR 38 Cb 0.10 -1.37 0.56 0.00 -2.10 0.00 0.00 70.33 67.52 1j40 n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1j40 n GLN 39 N -2.16 0.16 -0.10 -0.78 6.02 -0.56 -2.70 117.38 117.25 1j40 n GLN 39 Ca 0.01 0.57 0.26 0.00 -0.01 0.00 0.00 57.00 57.83 1j40 n GLN 39 Cb 0.15 -1.94 0.72 0.00 1.02 0.00 0.00 30.24 30.19 1j40 n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1j40 h ARG 40 N 0.00 0.00 -0.01 -1.09 0.11 -1.59 -0.35 114.38 111.45 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 0.12 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.20 1j40 h ARG 40 CO 0.00 0.00 -0.17 1.19 0.10 0.00 0.00 179.97 181.09 1j40 n PHE 41 N -4.11 0.00 -2.18 4.08 3.72 -1.10 -4.30 117.46 113.57 1j40 n PHE 41 Ca 0.15 0.00 0.03 0.00 -0.05 0.00 0.00 57.45 57.58 1j40 n PHE 41 Cb 0.88 -0.10 0.09 0.00 -0.94 0.00 0.00 39.48 39.40 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 -0.52 0.30 -0.24 1.38 3.72 -0.14 -4.82 117.46 117.13 1j40 n PHE 42 Ca 0.14 -1.11 0.13 0.00 -0.05 0.00 0.00 57.45 56.56 1j40 n PHE 42 Cb 0.33 -0.20 0.42 0.00 -0.94 0.00 0.00 39.48 39.09 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 1.23 0.59 0.00 -1.08 4.81 -1.74 -1.19 114.58 117.19 1j40 h GLU 43 Ca -0.10 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.09 1j40 h GLU 43 Cb 1.50 -0.13 0.00 0.00 0.63 0.00 0.00 28.75 30.75 1j40 h GLU 43 CO 0.12 0.39 0.00 -1.13 -0.73 0.00 0.00 179.01 177.65 1j40 n SER 44 N -4.54 0.23 -0.05 1.04 3.41 -1.26 -3.05 113.62 109.40 1j40 n SER 44 Ca 0.17 0.56 0.14 0.00 -0.26 0.00 0.00 58.87 59.48 1j40 n SER 44 Cb 0.50 -0.60 0.65 0.00 -0.26 0.00 0.00 64.21 64.49 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 -1.75 0.00 -0.68 7.33 3.01 -0.45 -5.02 117.46 119.90 1j40 n PHE 45 Ca 0.03 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.49 1j40 n PHE 45 Cb 0.19 -0.26 0.00 0.00 -0.01 0.00 0.00 39.48 39.40 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 1.31 0.85 3.62 1.37 0.00 -1.17 -4.72 105.19 106.45 1j40 n GLY 46 Ca 0.13 -1.33 -0.43 0.00 0.00 0.00 0.00 46.02 44.39 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 6.29 -0.12 1.61 -1.08 -1.26 -4.85 116.67 113.26 1j40 s ASP 47 Ca 0.00 1.58 0.15 0.00 -0.52 0.00 0.00 52.55 53.76 1j40 s ASP 47 Cb 0.00 -2.53 0.36 0.00 -1.46 0.00 0.00 42.92 39.29 1j40 s ASP 47 CO 0.00 -1.34 1.18 0.18 0.52 0.00 0.00 175.17 175.71 1j40 n LEU 48 N 8.77 1.97 0.20 -1.34 4.77 -1.26 -4.21 117.00 125.91 1j40 n LEU 48 Ca 0.20 -3.02 0.09 0.00 -0.03 0.00 0.00 56.01 53.24 1j40 n LEU 48 Cb 0.45 -0.33 0.23 0.00 -2.33 0.00 0.00 43.42 41.44 1j40 n LEU 48 CO 0.65 0.95 0.72 0.77 -1.33 0.00 0.00 177.39 179.16 1j40 h SER 49 N 0.74 0.00 -5.38 -1.43 4.64 -1.89 -3.43 113.55 106.80 1j40 h SER 49 Ca -0.06 0.00 -0.19 0.00 -0.47 0.00 0.00 61.79 61.07 1j40 h SER 49 Cb 1.26 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.20 1j40 h SER 49 CO 0.03 0.20 -0.65 0.42 -0.87 0.00 0.00 176.83 175.96 1j40 s THR 50 N -3.26 0.13 0.20 2.95 -4.23 -1.26 -5.02 115.64 105.15 1j40 s THR 50 Ca 0.04 -1.91 -0.10 0.00 -1.18 0.00 0.00 61.69 58.53 1j40 s THR 50 Cb 0.07 -2.05 0.12 0.00 1.34 0.00 0.00 72.50 71.99 1j40 s THR 50 CO 0.67 -0.46 1.77 -0.65 -0.54 0.00 0.00 174.62 175.41 1j40 h PRO 51 N 2.86 0.49 -0.56 3.99 0.11 -1.98 -0.75 132.00 136.17 1j40 h PRO 51 Ca -0.35 -0.03 -0.07 0.00 0.11 0.00 0.00 66.00 65.66 1j40 h PRO 51 Cb 1.20 -0.11 -0.02 0.00 0.11 0.00 0.00 31.00 32.17 1j40 h PRO 51 CO 0.59 0.33 0.05 -0.44 -0.21 0.00 0.00 178.00 178.32 1j40 h ASP 52 N 0.51 0.88 -0.92 -2.05 3.32 -1.98 0.31 116.42 116.48 1j40 h ASP 52 Ca 0.28 -0.21 -0.01 0.00 0.02 0.00 0.00 57.03 57.12 1j40 h ASP 52 Cb 0.26 -0.23 -0.04 0.00 0.22 0.00 0.00 39.33 39.53 1j40 h ASP 52 CO -0.23 0.91 0.54 0.00 -1.72 0.00 0.00 179.24 178.74 1j40 h ALA 53 N 1.19 1.21 0.18 3.45 0.00 -1.70 -1.14 119.26 122.45 1j40 h ALA 53 Ca 0.17 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 1j40 h ALA 53 Cb 0.43 -0.37 0.00 0.00 0.00 0.00 0.00 17.79 17.85 1j40 h ALA 53 CO 0.02 0.66 -0.08 0.28 0.00 0.00 0.00 179.25 180.12 1j40 h VAL 54 N 1.28 0.92 -0.73 0.00 2.07 -0.76 -2.67 116.25 116.35 1j40 h VAL 54 Ca 0.33 -0.93 -0.05 0.00 0.82 0.00 0.00 66.70 66.87 1j40 h VAL 54 Cb -0.03 1.44 -0.03 0.00 -1.52 0.00 0.00 31.29 31.14 1j40 h VAL 54 CO -0.06 0.20 0.26 0.24 0.02 0.00 0.00 177.57 178.23 1j40 h MET 55 N -0.73 1.11 -0.15 1.57 2.07 -0.85 -2.16 114.93 115.79 1j40 h MET 55 Ca -0.02 -0.21 0.00 0.00 -2.07 0.00 0.00 59.70 57.39 1j40 h MET 55 Cb 0.51 -0.17 0.00 0.00 -1.87 0.00 0.00 31.60 30.06 1j40 h MET 55 CO 0.04 0.92 0.00 0.41 1.07 0.00 0.00 176.91 179.35 1j40 n GLY 56 N -0.85 0.41 3.65 8.32 0.00 -0.44 -4.80 105.19 111.48 1j40 n GLY 56 Ca 0.06 -0.48 -0.42 0.00 0.00 0.00 0.00 46.02 45.18 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 -1.69 6.37 0.41 1.61 3.84 -0.82 -4.87 114.94 119.79 1j40 s ASN 57 Ca 0.34 2.31 0.08 0.00 0.21 0.00 0.00 52.86 55.81 1j40 s ASN 57 Cb 0.19 -2.53 0.87 0.00 -0.55 0.00 0.00 41.25 39.23 1j40 s ASN 57 CO 0.29 -1.17 2.02 -0.65 -2.79 0.00 0.00 177.10 174.80 1j40 h PRO 58 N 10.92 0.41 -0.38 0.43 0.11 -1.90 -1.27 132.00 140.32 1j40 h PRO 58 Ca -0.44 -0.04 -0.13 0.00 0.11 0.00 0.00 66.00 65.50 1j40 h PRO 58 Cb 1.21 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 32.23 1j40 h PRO 58 CO 0.95 0.34 -0.30 0.87 -0.21 0.00 0.00 178.00 179.65 1j40 h LYS 59 N 0.42 0.84 -0.41 1.05 1.57 -1.89 0.56 116.57 118.70 1j40 h LYS 59 Ca 0.11 -0.38 -0.01 0.00 -1.87 0.00 0.00 60.65 58.49 1j40 h LYS 59 Cb 0.07 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.35 1j40 h LYS 59 CO -0.01 1.02 0.23 0.28 -0.57 0.00 0.00 179.45 180.40 1j40 h VAL 60 N 0.71 1.15 -0.43 0.50 2.07 -1.72 -0.29 116.25 118.24 1j40 h VAL 60 Ca 0.08 -0.39 -0.04 0.00 0.82 0.00 0.00 66.70 67.17 1j40 h VAL 60 Cb 0.85 0.66 -0.02 0.00 -1.52 0.00 0.00 31.29 31.26 1j40 h VAL 60 CO 0.07 0.16 0.10 0.11 0.02 0.00 0.00 177.57 178.04 1j40 h LYS 61 N 0.54 0.68 -0.61 1.57 1.57 -1.09 0.54 116.57 119.78 1j40 h LYS 61 Ca 0.15 -0.16 -0.08 0.00 -1.87 0.00 0.00 60.65 58.68 1j40 h LYS 61 Cb 0.05 -0.09 -0.02 0.00 0.08 0.00 0.00 32.23 32.25 1j40 h LYS 61 CO -0.02 0.69 0.07 0.00 -0.57 0.00 0.00 179.45 179.62 1j40 h ALA 62 N 0.96 0.98 -0.40 3.86 0.00 -0.79 -2.69 119.26 121.17 1j40 h ALA 62 Ca 0.13 -0.27 -0.13 0.00 0.00 0.00 0.00 54.91 54.65 1j40 h ALA 62 Cb 0.32 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1j40 h ALA 62 CO 0.00 0.64 -0.26 1.25 0.00 0.00 0.00 179.25 180.88 1j40 h HIS 63 N 0.94 0.98 -0.87 0.00 -0.00 -0.77 -2.73 115.15 112.70 1j40 h HIS 63 Ca 0.18 -0.24 0.17 0.00 -0.00 0.00 0.00 60.37 60.48 1j40 h HIS 63 Cb 0.45 -0.23 -0.07 0.00 -0.00 0.00 0.00 27.41 27.56 1j40 h HIS 63 CO 0.03 1.01 0.57 0.78 -0.00 0.00 0.00 177.93 180.32 1j40 h GLY 64 N 0.92 0.98 1.01 5.26 0.00 -0.61 -1.58 103.07 109.06 1j40 h GLY 64 Ca 0.09 -0.23 0.00 0.00 0.00 0.00 0.00 47.33 47.20 1j40 h GLY 64 CO 0.07 0.04 0.53 0.50 0.00 0.00 0.00 176.54 177.67 1j40 h LYS 65 N 0.52 1.09 -0.21 4.80 1.57 -1.17 -0.50 116.57 122.67 1j40 h LYS 65 Ca 0.45 -0.08 -0.02 0.00 -1.87 0.00 0.00 60.65 59.13 1j40 h LYS 65 Cb 0.94 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 33.00 1j40 h LYS 65 CO -0.18 0.74 0.06 0.87 -0.57 0.00 0.00 179.45 180.37 1j40 h LYS 66 N 1.12 0.33 0.08 3.15 1.57 -1.32 0.61 116.57 122.10 1j40 h LYS 66 Ca 0.30 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 59.01 1j40 h LYS 66 Cb -0.10 -0.05 -0.00 0.00 0.08 0.00 0.00 32.23 32.16 1j40 h LYS 66 CO -0.06 0.43 -0.05 0.28 -0.57 0.00 0.00 179.45 179.47 1j40 h VAL 67 N 0.16 0.88 0.00 0.50 2.07 -1.26 -1.48 116.25 117.13 1j40 h VAL 67 Ca 0.07 0.00 -0.10 0.00 0.82 0.00 0.00 66.70 67.48 1j40 h VAL 67 Cb 0.24 0.88 -0.01 0.00 -1.52 0.00 0.00 31.29 30.87 1j40 h VAL 67 CO -0.00 0.00 -0.49 -0.07 0.02 0.00 0.00 177.57 177.03 1j40 h LEU 68 N -0.13 0.00 -0.47 2.57 3.38 -1.04 -1.26 115.31 118.36 1j40 h LEU 68 Ca -0.00 0.00 0.03 0.00 0.09 0.00 0.00 57.88 57.99 1j40 h LEU 68 Cb 0.12 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.84 1j40 h LEU 68 CO -0.00 0.49 0.27 1.23 0.09 0.00 0.00 178.44 180.51 1j40 h GLY 69 N 1.51 0.66 1.08 0.83 0.00 -0.60 0.33 103.07 106.87 1j40 h GLY 69 Ca -0.00 -0.19 -0.12 0.00 0.00 0.00 0.00 47.33 47.01 1j40 h GLY 69 CO 0.06 0.16 -0.15 0.00 0.00 0.00 0.00 176.54 176.61 1j40 h ALA 70 N 1.22 0.68 -0.30 3.60 0.00 -0.93 -0.43 119.26 123.10 1j40 h ALA 70 Ca 0.19 -0.36 0.03 0.00 0.00 0.00 0.00 54.91 54.77 1j40 h ALA 70 Cb 0.05 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.63 1j40 h ALA 70 CO -0.10 0.62 0.11 0.35 0.00 0.00 0.00 179.25 180.23 1j40 h PHE 71 N 0.83 0.20 -0.60 0.00 3.04 -1.03 -1.32 116.94 118.06 1j40 h PHE 71 Ca 0.12 0.01 0.05 0.00 3.98 0.00 0.00 57.97 62.14 1j40 h PHE 71 Cb 0.72 -0.05 -0.05 0.00 2.56 0.00 0.00 35.95 39.13 1j40 h PHE 71 CO 0.05 0.09 0.32 1.03 -2.02 0.00 0.00 178.31 177.78 1j40 h SER 72 N 0.25 0.46 -0.91 0.41 0.87 -0.06 -0.85 113.55 113.72 1j40 h SER 72 Ca 0.13 0.03 0.01 0.00 -1.23 0.00 0.00 61.79 60.73 1j40 h SER 72 Cb 0.09 -0.06 -0.05 0.00 -0.44 0.00 0.00 62.40 61.95 1j40 h SER 72 CO -0.13 0.31 0.60 0.44 -0.53 0.00 0.00 176.83 177.52 1j40 h ASP 73 N 0.60 1.05 0.05 6.23 3.32 -0.87 -2.44 116.42 124.35 1j40 h ASP 73 Ca 0.27 -0.03 -0.02 0.00 0.02 0.00 0.00 57.03 57.27 1j40 h ASP 73 Cb 0.17 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.45 1j40 h ASP 73 CO -0.18 0.76 -0.07 1.23 -1.72 0.00 0.00 179.24 179.27 1j40 h GLY 74 N 1.24 0.07 2.00 2.75 0.00 0.02 -2.55 103.07 106.61 1j40 h GLY 74 Ca 0.33 -0.04 -0.00 0.00 0.00 0.00 0.00 47.33 47.63 1j40 h GLY 74 CO -0.07 0.03 -0.00 1.41 0.00 0.00 0.00 176.54 177.91 1j40 h LEU 75 N 0.07 0.00 -0.15 3.11 3.38 -0.91 -0.02 115.31 120.79 1j40 h LEU 75 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 1j40 h LEU 75 Cb 0.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.92 1j40 h LEU 75 CO 0.01 0.00 -0.11 0.00 0.09 0.00 0.00 178.44 178.43 1j40 n ALA 76 N -2.09 2.73 -2.66 1.53 0.00 -0.96 -4.19 120.51 114.86 1j40 n ALA 76 Ca -0.02 -0.23 -0.09 0.00 0.00 0.00 0.00 53.44 53.10 1j40 n ALA 76 Cb 0.17 -1.36 0.03 0.00 0.00 0.00 0.00 19.45 18.29 1j40 n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1j40 n HIS 77 N -1.11 1.42 0.30 0.00 8.25 -0.02 -4.93 115.22 119.13 1j40 n HIS 77 Ca 0.13 -2.67 0.18 0.00 -0.26 0.00 0.00 57.72 55.10 1j40 n HIS 77 Cb 0.28 -0.32 0.87 0.00 1.12 0.00 0.00 29.99 31.94 1j40 n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1j40 h LEU 78 N 2.86 0.00 -0.84 2.41 4.07 -1.72 -1.08 115.31 121.01 1j40 h LEU 78 Ca -0.06 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.90 1j40 h LEU 78 Cb 1.18 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.92 1j40 h LEU 78 CO 0.47 0.00 -0.27 0.47 -1.08 0.00 0.00 178.44 178.03 1j40 n ASP 79 N -2.90 1.58 -2.99 -0.43 8.00 -1.26 -4.38 116.55 114.17 1j40 n ASP 79 Ca -0.01 -1.26 -0.16 0.00 0.71 0.00 0.00 54.79 54.07 1j40 n ASP 79 Cb 0.18 0.22 -0.01 0.00 -0.02 0.00 0.00 41.12 41.48 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 -0.17 1.35 -0.03 -2.24 5.15 -0.41 -4.95 115.26 113.96 1j40 n ASN 80 Ca 0.12 -2.98 -0.07 0.00 -0.60 0.00 0.00 54.58 51.05 1j40 n ASN 80 Cb 0.41 -0.58 0.11 0.00 -0.53 0.00 0.00 39.78 39.18 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 2.99 0.66 -0.39 1.20 3.38 -1.75 -0.99 115.31 120.40 1j40 h LEU 81 Ca 0.05 -0.27 -0.01 0.00 0.09 0.00 0.00 57.88 57.74 1j40 h LEU 81 Cb 1.01 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.56 1j40 h LEU 81 CO 0.53 0.94 0.21 0.11 0.09 0.00 0.00 178.44 180.32 1j40 h LYS 82 N 0.54 0.55 -0.42 1.13 1.57 -1.89 -1.58 116.57 116.46 1j40 h LYS 82 Ca 0.06 -0.07 -0.07 0.00 -1.87 0.00 0.00 60.65 58.71 1j40 h LYS 82 Cb 0.83 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 33.01 1j40 h LYS 82 CO 0.07 0.45 0.01 0.78 -0.57 0.00 0.00 179.45 180.19 1j40 h GLY 83 N 0.51 0.79 0.44 3.86 0.00 -1.93 -2.28 103.07 104.46 1j40 h GLY 83 Ca 0.14 -0.58 0.08 0.00 0.00 0.00 0.00 47.33 46.97 1j40 h GLY 83 CO -0.02 0.53 0.21 -0.84 0.00 0.00 0.00 176.54 176.43 1j40 h THR 84 N 0.57 0.79 -0.64 4.70 2.02 -0.94 -2.75 112.91 116.66 1j40 h THR 84 Ca 0.12 -0.14 0.00 0.00 0.77 0.00 0.00 66.41 67.16 1j40 h THR 84 Cb 0.47 0.36 0.00 0.00 -1.74 0.00 0.00 68.15 67.24 1j40 h THR 84 CO 0.02 0.07 0.00 0.49 0.37 0.00 0.00 175.52 176.47 1j40 n PHE 85 N -4.99 0.86 -0.06 3.16 3.72 -0.62 -4.59 117.46 114.94 1j40 n PHE 85 Ca 0.08 -0.43 -0.10 0.00 -0.05 0.00 0.00 57.45 56.95 1j40 n PHE 85 Cb 0.25 -0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.76 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 4.17 0.30 -0.19 4.37 0.00 -1.10 0.25 119.26 127.07 1j40 h ALA 86 Ca 0.00 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.76 1j40 h ALA 86 Cb 0.86 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 1j40 h ALA 86 CO 0.00 -0.22 -0.45 1.79 0.00 0.00 0.00 179.25 180.37 1j40 h THR 87 N 0.32 1.31 -0.18 0.00 1.35 -1.81 -1.37 112.91 112.54 1j40 h THR 87 Ca 0.09 -1.64 -0.11 0.00 -0.55 0.00 0.00 66.41 64.19 1j40 h THR 87 Cb -0.03 1.66 -0.01 0.00 -1.73 0.00 0.00 68.15 68.04 1j40 h THR 87 CO -0.02 0.51 -0.37 -0.07 -0.25 0.00 0.00 175.52 175.32 1j40 h LEU 88 N 0.38 0.40 0.02 3.87 3.38 -1.80 -1.24 115.31 120.31 1j40 h LEU 88 Ca 0.03 -0.16 -0.00 0.00 0.09 0.00 0.00 57.88 57.84 1j40 h LEU 88 Cb 0.94 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.58 1j40 h LEU 88 CO 0.08 0.74 -0.01 -1.28 0.09 0.00 0.00 178.44 178.06 1j40 h SER 89 N 0.32 -0.02 -0.99 -0.43 0.87 -0.19 -0.21 113.55 112.91 1j40 h SER 89 Ca 0.03 -0.09 0.04 0.00 -1.23 0.00 0.00 61.79 60.54 1j40 h SER 89 Cb 0.80 0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 62.70 1j40 h SER 89 CO 0.06 0.08 0.65 -0.33 -0.53 0.00 0.00 176.83 176.77 1j40 h GLU 90 N -0.11 1.21 -0.17 2.24 5.08 -1.13 -1.16 114.58 120.53 1j40 h GLU 90 Ca -0.00 -0.07 -0.02 0.00 -1.00 0.00 0.00 59.36 58.26 1j40 h GLU 90 Cb 0.11 -0.27 -0.01 0.00 0.50 0.00 0.00 28.75 29.08 1j40 h GLU 90 CO 0.00 0.80 0.02 1.25 -1.00 0.00 0.00 179.01 180.09 1j40 h LEU 91 N 1.25 0.27 -1.51 1.33 5.85 -1.01 0.24 115.31 121.73 1j40 h LEU 91 Ca 0.40 -0.27 -0.05 0.00 0.84 0.00 0.00 57.88 58.80 1j40 h LEU 91 Cb 0.02 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 40.97 1j40 h LEU 91 CO -0.13 0.47 -0.25 0.45 -0.34 0.00 0.00 178.44 178.64 1j40 h HIS 92 N 0.06 0.00 0.06 1.25 3.86 -0.70 -0.53 115.15 119.15 1j40 h HIS 92 Ca 0.05 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.26 1j40 h HIS 92 Cb 0.32 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.79 1j40 h HIS 92 CO 0.02 0.25 -0.03 0.00 0.86 0.00 0.00 177.93 179.03 1j40 h ASP 94 N -0.79 0.54 0.00 0.00 3.32 -0.48 -2.96 116.42 116.06 1j40 h ASP 94 Ca -0.01 -0.39 -0.32 0.00 0.02 0.00 0.00 57.03 56.34 1j40 h ASP 94 Cb 0.06 -0.16 -0.06 0.00 0.22 0.00 0.00 39.33 39.39 1j40 h ASP 94 CO 0.01 1.15 -2.21 0.29 -1.72 0.00 0.00 179.24 176.77 1j40 n LYS 95 N -3.81 0.58 0.02 3.56 4.76 -0.31 -4.71 118.16 118.25 1j40 n LYS 95 Ca -0.05 0.12 0.11 0.00 -2.87 0.00 0.00 58.31 55.61 1j40 n LYS 95 Cb 0.76 -1.43 -0.12 0.00 -1.84 0.00 0.00 35.03 32.40 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 -3.09 0.26 -3.66 -0.35 4.77 -0.61 -5.00 117.00 109.32 1j40 n LEU 96 Ca -0.37 0.07 -0.22 0.00 -0.03 0.00 0.00 56.01 55.45 1j40 n LEU 96 Cb 0.91 -0.02 0.05 0.00 -2.33 0.00 0.00 43.42 42.03 1j40 n LEU 96 CO 0.22 -0.04 0.05 1.41 -1.33 0.00 0.00 177.39 177.70 1j40 n HIS 97 N -2.33 -2.18 -3.46 -1.77 8.25 -0.29 -4.96 115.22 108.48 1j40 n HIS 97 Ca -0.03 0.90 -0.40 0.00 -0.26 0.00 0.00 57.72 57.94 1j40 n HIS 97 Cb 0.55 -4.58 -0.10 0.00 1.12 0.00 0.00 29.99 26.99 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 -3.48 5.22 -0.02 1.59 1.01 -0.51 -5.03 120.40 119.17 1j40 s VAL 98 Ca 0.20 0.09 -0.34 0.00 0.00 0.00 0.00 61.98 61.92 1j40 s VAL 98 Cb -0.09 -3.73 -0.13 0.00 0.00 0.00 0.00 36.38 32.43 1j40 s VAL 98 CO 0.78 0.02 1.78 -0.67 0.00 0.00 0.00 175.10 177.02 1j40 n ASP 99 N 5.26 3.27 0.11 3.32 -0.08 -1.26 -4.73 116.55 122.44 1j40 n ASP 99 Ca -0.11 1.01 0.09 0.00 -1.51 0.00 0.00 54.79 54.27 1j40 n ASP 99 Cb 0.50 -1.37 0.43 0.00 2.34 0.00 0.00 41.12 43.02 1j40 n ASP 99 CO 0.00 0.00 0.00 -2.65 0.12 0.00 0.00 177.20 174.67 1j40 n PRO 100 N 5.60 0.11 0.04 -0.67 -0.02 -1.26 -1.56 135.00 137.24 1j40 n PRO 100 Ca 0.21 0.54 0.16 0.00 -2.02 0.00 0.00 63.50 62.39 1j40 n PRO 100 Cb 0.28 -1.82 0.64 0.00 -0.02 0.00 0.00 33.50 32.59 1j40 n PRO 100 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1j40 h GLU 101 N 0.00 0.07 -0.00 -0.52 4.57 -1.97 -0.36 114.58 116.36 1j40 h GLU 101 Ca 0.00 -0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.17 1j40 h GLU 101 Cb 0.09 -0.02 -0.00 0.00 -0.16 0.00 0.00 28.75 28.66 1j40 h GLU 101 CO 0.00 0.05 -0.04 -0.91 -1.18 0.00 0.00 179.01 176.93 1j40 h ASN 102 N 0.07 0.00 -0.04 1.04 4.21 -1.66 -1.88 115.58 117.32 1j40 h ASN 102 Ca 0.20 -0.00 -0.10 0.00 1.21 0.00 0.00 56.30 57.61 1j40 h ASN 102 Cb 0.70 -0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.89 1j40 h ASN 102 CO -0.02 0.04 -0.29 -0.26 -1.29 0.00 0.00 177.43 175.62 1j40 h PHE 103 N 0.00 0.56 -0.24 1.19 0.04 -1.25 -0.86 116.94 116.38 1j40 h PHE 103 Ca 0.00 -0.13 -0.07 0.00 2.80 0.00 0.00 57.97 60.57 1j40 h PHE 103 Cb 0.07 -0.13 -0.01 0.00 2.20 0.00 0.00 35.95 38.08 1j40 h PHE 103 CO 0.00 0.73 -0.13 0.00 -0.60 0.00 0.00 178.31 178.32 1j40 h ARG 104 N 0.43 0.51 -0.32 1.51 3.08 -1.40 -1.38 114.38 116.81 1j40 h ARG 104 Ca 0.06 -0.23 0.02 0.00 0.07 0.00 0.00 59.98 59.90 1j40 h ARG 104 Cb 0.72 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.73 1j40 h ARG 104 CO 0.06 0.78 0.16 -0.07 -1.07 0.00 0.00 179.97 179.83 1j40 h LEU 105 N 0.23 0.23 -0.88 3.04 3.38 -1.26 -2.47 115.31 117.60 1j40 h LEU 105 Ca 0.05 0.01 -0.08 0.00 0.09 0.00 0.00 57.88 57.96 1j40 h LEU 105 Cb 0.63 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.33 1j40 h LEU 105 CO 0.04 0.17 -0.05 0.25 0.09 0.00 0.00 178.44 178.94 1j40 h LEU 106 N 0.33 0.76 -0.47 1.67 5.85 -1.10 -1.27 115.31 121.06 1j40 h LEU 106 Ca 0.13 -0.20 0.03 0.00 0.84 0.00 0.00 57.88 58.69 1j40 h LEU 106 Cb 0.05 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 40.84 1j40 h LEU 106 CO -0.09 0.85 0.25 1.23 -0.34 0.00 0.00 178.44 180.35 1j40 h GLY 107 N 0.97 0.66 1.72 3.75 0.00 -0.95 0.14 103.07 109.37 1j40 h GLY 107 Ca 0.13 -0.18 -0.15 0.00 0.00 0.00 0.00 47.33 47.13 1j40 h GLY 107 CO 0.03 0.14 -0.61 3.43 0.00 0.00 0.00 176.54 179.52 1j40 h ASN 108 N 0.51 0.32 -0.67 0.19 2.35 -1.10 -1.51 115.58 115.66 1j40 h ASN 108 Ca 0.20 -0.19 -0.05 0.00 -0.55 0.00 0.00 56.30 55.72 1j40 h ASN 108 Cb 0.08 -0.09 -0.03 0.00 0.05 0.00 0.00 38.32 38.33 1j40 h ASN 108 CO -0.12 0.86 0.23 0.58 -1.65 0.00 0.00 177.43 177.32 1j40 h VAL 109 N 0.21 1.25 -0.88 2.81 2.07 -0.80 -1.52 116.25 119.39 1j40 h VAL 109 Ca -0.01 -0.83 0.02 0.00 0.82 0.00 0.00 66.70 66.70 1j40 h VAL 109 Cb 1.13 0.52 -0.05 0.00 -1.52 0.00 0.00 31.29 31.37 1j40 h VAL 109 CO 0.10 0.33 0.58 0.25 0.02 0.00 0.00 177.57 178.84 1j40 h LEU 110 N 0.97 0.98 -0.68 2.57 5.85 -0.40 -0.07 115.31 124.53 1j40 h LEU 110 Ca 0.22 -0.02 0.01 0.00 0.84 0.00 0.00 57.88 58.93 1j40 h LEU 110 Cb 0.27 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 41.03 1j40 h LEU 110 CO -0.01 0.69 0.45 0.58 -0.34 0.00 0.00 178.44 179.81 1j40 h VAL 111 N 1.15 1.17 -1.00 1.05 2.07 -0.89 0.09 116.25 119.89 1j40 h VAL 111 Ca 0.34 -0.31 0.02 0.00 0.82 0.00 0.00 66.70 67.56 1j40 h VAL 111 Cb -0.07 0.17 -0.05 0.00 -1.52 0.00 0.00 31.29 29.82 1j40 h VAL 111 CO -0.09 0.17 0.66 0.00 0.02 0.00 0.00 177.57 178.32 1j40 h VAL 113 N 1.33 1.27 -0.73 0.00 2.07 -0.31 -0.34 116.25 119.54 1j40 h VAL 113 Ca 0.37 -1.21 -0.02 0.00 0.82 0.00 0.00 66.70 66.67 1j40 h VAL 113 Cb -0.11 1.07 -0.03 0.00 -1.52 0.00 0.00 31.29 30.69 1j40 h VAL 113 CO -0.09 0.42 0.38 -0.07 0.02 0.00 0.00 177.57 178.23 1j40 h LEU 114 N 0.76 0.92 -0.77 2.57 3.38 -0.66 -0.76 115.31 120.75 1j40 h LEU 114 Ca 0.13 -0.11 -0.03 0.00 0.09 0.00 0.00 57.88 57.95 1j40 h LEU 114 Cb 0.63 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 41.11 1j40 h LEU 114 CO 0.04 0.77 0.35 0.00 0.09 0.00 0.00 178.44 179.70 1j40 h ALA 115 N 1.19 1.00 -0.61 1.53 0.00 -0.96 -0.55 119.26 120.86 1j40 h ALA 115 Ca 0.25 -0.16 -0.08 0.00 0.00 0.00 0.00 54.91 54.92 1j40 h ALA 115 Cb 0.06 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 1j40 h ALA 115 CO -0.04 0.58 0.08 1.25 0.00 0.00 0.00 179.25 181.12 1j40 h HIS 116 N 1.10 1.10 -0.10 0.00 -0.00 -0.58 0.06 115.15 116.72 1j40 h HIS 116 Ca 0.26 -0.16 -0.15 0.00 -0.00 0.00 0.00 60.37 60.32 1j40 h HIS 116 Cb 0.15 -0.30 0.01 0.00 -0.00 0.00 0.00 27.41 27.26 1j40 h HIS 116 CO 0.01 0.95 -0.51 0.45 -0.00 0.00 0.00 177.93 178.83 1j40 h HIS 117 N 0.93 0.72 0.00 5.26 -0.00 -0.94 -3.36 115.15 117.75 1j40 h HIS 117 Ca 0.18 -0.32 0.00 0.00 -0.00 0.00 0.00 60.37 60.24 1j40 h HIS 117 Cb 0.46 -0.11 0.00 0.00 -0.00 0.00 0.00 27.41 27.76 1j40 h HIS 117 CO 0.03 1.10 -1.13 1.19 -0.00 0.00 0.00 177.93 179.12 1j40 n PHE 118 N -4.22 0.29 -2.14 2.45 3.72 -0.23 -5.03 117.46 112.31 1j40 n PHE 118 Ca -0.08 0.09 0.00 0.00 -0.05 0.00 0.00 57.45 57.41 1j40 n PHE 118 Cb 0.61 -0.47 0.00 0.00 -0.94 0.00 0.00 39.48 38.67 1j40 n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1j40 n GLY 119 N 1.34 3.29 0.37 1.37 0.00 0.00 -2.18 105.19 109.39 1j40 n GLY 119 Ca 0.01 -0.21 0.20 0.00 0.00 0.00 0.00 46.02 46.02 1j40 n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1j40 h LYS 120 N 0.00 0.00 0.00 1.61 -0.00 -1.96 -0.48 116.57 115.74 1j40 h LYS 120 Ca 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 60.65 60.62 1j40 h LYS 120 Cb 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32.23 32.23 1j40 h LYS 120 CO 0.00 0.00 -0.12 1.49 -0.00 0.00 0.00 179.45 180.82 1j40 h GLU 121 N 0.00 0.00 -4.00 0.07 4.81 -1.83 -3.26 114.58 110.36 1j40 h GLU 121 Ca 0.20 0.00 -0.73 0.00 -0.13 0.00 0.00 59.36 58.70 1j40 h GLU 121 Cb 0.93 0.00 -0.10 0.00 0.63 0.00 0.00 28.75 30.21 1j40 h GLU 121 CO -0.00 0.12 2.53 0.34 -0.73 0.00 0.00 179.01 181.27 1j40 n PHE 122 N -3.71 3.48 -1.33 0.92 7.35 -0.19 -4.93 117.46 119.06 1j40 n PHE 122 Ca -0.02 -2.92 -0.30 0.00 -0.76 0.00 0.00 57.45 53.46 1j40 n PHE 122 Cb 0.24 -2.31 0.12 0.00 0.35 0.00 0.00 39.48 37.88 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 2.09 2.85 0.22 -2.13 -4.23 -1.23 -4.66 115.64 108.55 1j40 s THR 123 Ca 0.44 0.28 -0.08 0.00 -1.18 0.00 0.00 61.69 61.15 1j40 s THR 123 Cb 0.10 -2.85 0.16 0.00 1.34 0.00 0.00 72.50 71.26 1j40 s THR 123 CO -0.03 -0.36 1.74 -0.65 -0.54 0.00 0.00 174.62 174.78 1j40 h PRO 124 N -1.36 0.43 -0.42 3.99 0.11 -1.93 0.83 132.00 133.64 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 -0.02 0.00 0.11 0.00 0.00 31.00 32.27 1j40 h PRO 124 CO 0.56 0.28 0.12 -1.35 -0.21 0.00 0.00 178.00 177.41 1j40 h PRO 125 N 0.44 0.61 -0.24 1.05 0.11 -1.99 -0.97 132.00 131.01 1j40 h PRO 125 Ca 0.33 -0.10 -0.05 0.00 0.11 0.00 0.00 66.00 66.30 1j40 h PRO 125 Cb 0.43 -0.11 -0.01 0.00 0.11 0.00 0.00 31.00 31.42 1j40 h PRO 125 CO -0.32 0.55 -0.04 0.28 -0.21 0.00 0.00 178.00 178.25 1j40 h VAL 126 N 0.60 1.28 -0.41 3.15 2.07 -1.66 -2.11 116.25 119.17 1j40 h VAL 126 Ca 0.14 -1.02 0.06 0.00 0.82 0.00 0.00 66.70 66.71 1j40 h VAL 126 Cb 0.19 1.45 -0.05 0.00 -1.52 0.00 0.00 31.29 31.36 1j40 h VAL 126 CO -0.01 0.32 0.09 -0.61 0.02 0.00 0.00 177.57 177.38 1j40 h GLN 127 N 0.21 0.22 -1.00 1.57 4.15 -0.67 -1.65 115.11 117.95 1j40 h GLN 127 Ca 0.06 -0.01 0.02 0.00 0.77 0.00 0.00 58.65 59.49 1j40 h GLN 127 Cb 0.49 -0.05 -0.05 0.00 0.21 0.00 0.00 27.48 28.08 1j40 h GLN 127 CO 0.02 0.15 0.66 0.00 -1.93 0.00 0.00 178.83 177.73 1j40 h ALA 128 N 1.30 1.31 -0.36 3.38 0.00 -0.96 0.27 119.26 124.20 1j40 h ALA 128 Ca 0.20 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1j40 h ALA 128 Cb 0.23 -0.39 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 1j40 h ALA 128 CO -0.25 0.62 0.18 0.00 0.00 0.00 0.00 179.25 179.80 1j40 h ALA 129 N 1.39 0.46 -0.10 0.00 0.00 -0.98 -2.29 119.26 117.75 1j40 h ALA 129 Ca 0.38 -0.10 -0.07 0.00 0.00 0.00 0.00 54.91 55.12 1j40 h ALA 129 Cb -0.10 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 1j40 h ALA 129 CO -0.09 0.02 -0.26 1.88 0.00 0.00 0.00 179.25 180.80 1j40 h TYR 130 N 0.45 0.18 -0.63 0.00 0.05 -0.33 -2.20 116.97 114.49 1j40 h TYR 130 Ca 0.12 -0.03 -0.07 0.00 0.05 0.00 0.00 58.73 58.80 1j40 h TYR 130 Cb 0.11 -0.05 -0.03 0.00 1.01 0.00 0.00 36.73 37.77 1j40 h TYR 130 CO -0.02 0.42 0.10 1.96 -1.05 0.00 0.00 178.16 179.58 1j40 h GLN 131 N 0.15 1.04 -0.71 4.88 1.08 -0.24 0.31 115.11 121.62 1j40 h GLN 131 Ca 0.02 -0.27 -0.00 0.00 -1.45 0.00 0.00 58.65 56.96 1j40 h GLN 131 Cb 0.55 -0.13 -0.03 0.00 -0.05 0.00 0.00 27.48 27.82 1j40 h GLN 131 CO 0.04 0.95 0.44 0.87 -0.95 0.00 0.00 178.83 180.18 1j40 h LYS 132 N 0.97 0.95 0.27 1.46 1.57 -0.92 -1.68 116.57 119.20 1j40 h LYS 132 Ca 0.19 -0.08 -0.01 0.00 -1.87 0.00 0.00 60.65 58.88 1j40 h LYS 132 Cb 0.42 -0.20 0.00 0.00 0.08 0.00 0.00 32.23 32.53 1j40 h LYS 132 CO 0.01 0.67 -0.13 0.28 -0.57 0.00 0.00 179.45 179.71 1j40 h VAL 133 N 0.96 0.75 -0.12 0.50 2.07 -0.95 -0.89 116.25 118.58 1j40 h VAL 133 Ca 0.25 -0.11 -0.10 0.00 0.82 0.00 0.00 66.70 67.57 1j40 h VAL 133 Cb -0.05 0.82 -0.01 0.00 -1.52 0.00 0.00 31.29 30.52 1j40 h VAL 133 CO -0.05 0.02 -0.36 -0.37 0.02 0.00 0.00 177.57 176.83 1j40 h VAL 134 N -0.42 1.29 -0.48 2.57 -1.51 -0.83 0.15 116.25 117.02 1j40 h VAL 134 Ca -0.04 -1.40 -0.07 0.00 -1.23 0.00 0.00 66.70 63.96 1j40 h VAL 134 Cb 0.32 1.60 -0.02 0.00 -2.13 0.00 0.00 31.29 31.06 1j40 h VAL 134 CO 0.06 0.42 0.03 0.00 -1.23 0.00 0.00 177.57 176.86 1j40 h ALA 135 N 1.41 0.65 -0.68 5.19 0.00 -1.27 -0.70 119.26 123.85 1j40 h ALA 135 Ca 0.02 -0.26 -0.05 0.00 0.00 0.00 0.00 54.91 54.62 1j40 h ALA 135 Cb 0.75 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.33 1j40 h ALA 135 CO 0.06 0.42 0.23 0.78 0.00 0.00 0.00 179.25 180.74 1j40 h GLY 136 N 0.69 1.13 0.84 0.00 0.00 -0.57 -0.34 103.07 104.83 1j40 h GLY 136 Ca 0.14 -0.65 -0.04 0.00 0.00 0.00 0.00 47.33 46.78 1j40 h GLY 136 CO 0.02 0.61 0.00 -2.08 0.00 0.00 0.00 176.54 175.09 1j40 h VAL 137 N 0.99 1.25 -0.74 4.60 2.07 -0.86 -0.58 116.25 122.98 1j40 h VAL 137 Ca 0.22 -0.89 -0.00 0.00 0.82 0.00 0.00 66.70 66.84 1j40 h VAL 137 Cb 0.28 1.37 -0.04 0.00 -1.52 0.00 0.00 31.29 31.38 1j40 h VAL 137 CO -0.01 0.28 0.45 0.00 0.02 0.00 0.00 177.57 178.30 1j40 h ALA 138 N 0.81 0.95 -0.62 1.67 0.00 -1.01 0.88 119.26 121.93 1j40 h ALA 138 Ca 0.07 -0.09 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 1j40 h ALA 138 Cb 0.41 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 1j40 h ALA 138 CO 0.01 0.42 0.06 -0.91 0.00 0.00 0.00 179.25 178.83 1j40 h ASN 139 N 1.01 1.03 -0.45 0.00 2.35 -0.99 -1.18 115.58 117.36 1j40 h ASN 139 Ca 0.27 -0.28 -0.03 0.00 -0.55 0.00 0.00 56.30 55.71 1j40 h ASN 139 Cb -0.03 -0.27 -0.02 0.00 0.05 0.00 0.00 38.32 38.04 1j40 h ASN 139 CO -0.05 1.05 0.16 0.00 -1.65 0.00 0.00 177.43 176.94 1j40 h ALA 140 N 1.01 0.58 0.00 -0.83 0.00 -0.66 -2.35 119.26 117.02 1j40 h ALA 140 Ca 0.18 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.90 1j40 h ALA 140 Cb 0.49 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.10 1j40 h ALA 140 CO 0.02 0.21 -0.17 -0.07 0.00 0.00 0.00 179.25 179.25 1j40 h LEU 141 N 0.58 0.00 0.00 0.00 3.38 -0.60 -2.21 115.31 116.46 1j40 h LEU 141 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 1j40 h LEU 141 Cb 0.23 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.98 1j40 h LEU 141 CO -0.01 0.17 -0.18 0.00 0.09 0.00 0.00 178.44 178.50 1j40 h ALA 142 N 1.83 0.88 -0.02 1.53 0.00 -0.90 -3.40 119.26 119.18 1j40 h ALA 142 Ca -0.00 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 1j40 h ALA 142 Cb 0.39 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 1j40 h ALA 142 CO 0.02 0.00 -0.42 1.25 0.00 0.00 0.00 179.25 180.10 1j40 h HIS 143 N 0.00 0.06 -0.65 0.00 6.17 -0.87 -2.61 115.15 117.25 1j40 h HIS 143 Ca 0.00 -0.02 0.00 0.00 0.71 0.00 0.00 60.37 61.06 1j40 h HIS 143 Cb 0.76 -0.01 0.00 0.00 2.52 0.00 0.00 27.41 30.68 1j40 h HIS 143 CO 0.00 0.46 0.00 1.63 0.71 0.00 0.00 177.93 180.73 1j40 n LYS 144 N -4.04 2.90 -2.10 5.26 4.76 -1.26 -4.94 118.16 118.73 1j40 n LYS 144 Ca -0.02 -2.50 -0.36 0.00 -2.87 0.00 0.00 58.31 52.56 1j40 n LYS 144 Cb 0.45 -1.64 0.02 0.00 -1.84 0.00 0.00 35.03 32.02 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 -1.35 2.55 0.00 2.13 1.51 -0.99 -4.71 117.35 116.49 1j40 s TYR 145 Ca 0.46 1.51 0.00 0.00 -1.01 0.00 0.00 57.07 58.03 1j40 s TYR 145 Cb 0.26 -3.44 0.00 0.00 -0.11 0.00 0.00 41.96 38.67 1j40 s TYR 145 CO 0.28 -1.98 0.00 -2.39 -1.11 0.00 0.00 175.55 170.35