#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j41 s HIS 2 N 0.00 0.58 0.28 3.52 3.76 -1.26 -5.02 115.29 117.15 1j41 s HIS 2 Ca 0.00 -0.35 -0.22 0.00 -0.15 0.00 0.00 55.06 54.33 1j41 s HIS 2 Cb 0.00 -0.80 -0.09 0.00 1.11 0.00 0.00 32.58 32.80 1j41 s HIS 2 CO 0.00 -0.44 0.83 -0.51 -0.85 0.00 0.00 174.74 173.77 1j41 s LEU 3 N 2.01 4.32 0.74 0.89 1.02 -1.26 -5.07 118.68 121.33 1j41 s LEU 3 Ca 0.02 1.61 -0.11 0.00 0.02 0.00 0.00 54.13 55.68 1j41 s LEU 3 Cb -0.15 -3.83 0.03 0.00 0.02 0.00 0.00 46.19 42.27 1j41 s LEU 3 CO -0.07 -0.03 1.08 0.42 0.02 0.00 0.00 176.35 177.77 1j41 s THR 4 N -1.60 3.65 0.29 5.49 -4.23 -1.26 -4.82 115.64 113.16 1j41 s THR 4 Ca 0.47 0.53 0.04 0.00 -1.18 0.00 0.00 61.69 61.56 1j41 s THR 4 Cb -0.17 -3.14 0.29 0.00 1.34 0.00 0.00 72.50 70.81 1j41 s THR 4 CO 0.22 -0.70 1.78 -0.65 -0.54 0.00 0.00 174.62 174.72 1j41 h PRO 5 N -0.94 0.73 -0.21 3.99 0.11 -1.99 -0.42 132.00 133.27 1j41 h PRO 5 Ca -0.44 -0.04 -0.14 0.00 0.11 0.00 0.00 66.00 65.49 1j41 h PRO 5 Cb 1.22 -0.16 -0.01 0.00 0.11 0.00 0.00 31.00 32.16 1j41 h PRO 5 CO 0.54 0.48 -0.44 1.05 -0.21 0.00 0.00 178.00 179.42 1j41 h GLU 6 N 0.75 0.51 -0.50 1.05 9.09 -1.99 -1.75 114.58 121.74 1j41 h GLU 6 Ca 0.56 -0.27 -0.08 0.00 0.05 0.00 0.00 59.36 59.61 1j41 h GLU 6 Cb 0.84 0.01 -0.02 0.00 -1.65 0.00 0.00 28.75 27.93 1j41 h GLU 6 CO -0.38 0.86 0.01 0.93 0.05 0.00 0.00 179.01 180.48 1j41 h GLU 7 N 0.42 0.87 -0.56 1.06 5.08 -1.73 -1.02 114.58 118.70 1j41 h GLU 7 Ca 0.03 -0.28 0.03 0.00 -1.00 0.00 0.00 59.36 58.14 1j41 h GLU 7 Cb 0.94 -0.08 -0.04 0.00 0.50 0.00 0.00 28.75 30.07 1j41 h GLU 7 CO 0.08 0.91 0.33 0.87 -1.00 0.00 0.00 179.01 180.20 1j41 h LYS 8 N 0.74 0.63 -0.49 2.33 1.57 -0.90 0.06 116.57 120.51 1j41 h LYS 8 Ca 0.14 -0.04 -0.01 0.00 -1.87 0.00 0.00 60.65 58.88 1j41 h LYS 8 Cb 0.51 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.65 1j41 h LYS 8 CO 0.02 0.42 0.28 1.03 -0.57 0.00 0.00 179.45 180.63 1j41 h SER 9 N 0.65 0.60 -0.48 0.86 0.87 -1.12 -1.45 113.55 113.48 1j41 h SER 9 Ca 0.23 -0.08 -0.04 0.00 -1.23 0.00 0.00 61.79 60.68 1j41 h SER 9 Cb 0.05 -0.15 -0.02 0.00 -0.44 0.00 0.00 62.40 61.84 1j41 h SER 9 CO -0.11 0.50 0.14 0.00 -0.53 0.00 0.00 176.83 176.83 1j41 h ALA 10 N 1.12 0.63 -0.31 6.23 0.00 -0.78 0.68 119.26 126.83 1j41 h ALA 10 Ca 0.17 -0.19 0.02 0.00 0.00 0.00 0.00 54.91 54.92 1j41 h ALA 10 Cb 0.03 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1j41 h ALA 10 CO -0.03 0.29 0.16 0.28 0.00 0.00 0.00 179.25 179.95 1j41 h VAL 11 N 0.64 1.00 -0.51 0.00 2.07 -0.84 -1.52 116.25 117.09 1j41 h VAL 11 Ca 0.15 -0.11 -0.11 0.00 0.82 0.00 0.00 66.70 67.45 1j41 h VAL 11 Cb 0.28 0.64 -0.02 0.00 -1.52 0.00 0.00 31.29 30.67 1j41 h VAL 11 CO -0.00 0.06 -0.10 0.74 0.02 0.00 0.00 177.57 178.29 1j41 h THR 12 N 0.33 1.27 0.02 2.57 2.02 -1.00 -0.98 112.91 117.14 1j41 h THR 12 Ca 0.13 -1.24 0.00 0.00 0.77 0.00 0.00 66.41 66.07 1j41 h THR 12 Cb 0.03 1.02 -0.00 0.00 -1.74 0.00 0.00 68.15 67.46 1j41 h THR 12 CO -0.08 0.43 -0.02 0.00 0.37 0.00 0.00 175.52 176.22 1j41 h ALA 13 N 0.91 -0.04 -0.65 6.16 0.00 -0.74 -2.37 119.26 122.53 1j41 h ALA 13 Ca 0.13 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.99 1j41 h ALA 13 Cb 0.66 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.45 1j41 h ALA 13 CO 0.05 -0.52 0.21 1.25 0.00 0.00 0.00 179.25 180.23 1j41 h LEU 14 N -0.05 0.94 -1.36 0.00 5.85 -1.16 -3.11 115.31 116.41 1j41 h LEU 14 Ca 0.00 -0.20 -0.05 0.00 0.84 0.00 0.00 57.88 58.47 1j41 h LEU 14 Cb 0.05 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 40.82 1j41 h LEU 14 CO -0.01 0.89 -0.11 -0.25 -0.34 0.00 0.00 178.44 178.61 1j41 h TRP 15 N 0.93 0.30 -0.04 1.25 2.91 -1.00 -1.49 115.95 118.82 1j41 h TRP 15 Ca 0.21 -0.03 0.01 0.00 1.13 0.00 0.00 58.89 60.21 1j41 h TRP 15 Cb 0.28 -0.09 -0.00 0.00 -0.51 0.00 0.00 29.16 28.84 1j41 h TRP 15 CO 0.02 0.40 0.15 0.78 -1.03 0.00 0.00 178.44 178.76 1j41 h GLY 16 N 0.76 0.00 -0.63 2.65 0.00 -1.35 -1.06 103.07 103.43 1j41 h GLY 16 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.39 1j41 h GLY 16 CO 0.02 0.00 -0.59 0.28 0.00 0.00 0.00 176.54 176.25 1j41 n LYS 17 N -3.19 0.86 -2.58 4.80 5.02 -0.56 -4.95 118.16 117.56 1j41 n LYS 17 Ca -0.02 -0.70 -0.41 0.00 -2.02 0.00 0.00 58.31 55.16 1j41 n LYS 17 Cb 0.22 -1.49 -0.04 0.00 -0.02 0.00 0.00 35.03 33.71 1j41 n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1j41 s VAL 18 N -2.62 4.11 -0.81 -0.18 1.01 -0.40 -4.98 120.40 116.53 1j41 s VAL 18 Ca 0.16 1.76 -0.21 0.00 0.00 0.00 0.00 61.98 63.69 1j41 s VAL 18 Cb 0.18 -4.12 0.09 0.00 0.00 0.00 0.00 36.38 32.52 1j41 s VAL 18 CO 0.65 0.27 1.09 0.21 0.00 0.00 0.00 175.10 177.32 1j41 s ASN 19 N 0.07 6.38 0.29 3.32 3.84 -1.26 -4.92 114.94 122.67 1j41 s ASN 19 Ca 0.50 -1.42 0.01 0.00 0.21 0.00 0.00 52.86 52.15 1j41 s ASN 19 Cb -0.27 -2.43 0.45 0.00 -0.55 0.00 0.00 41.25 38.44 1j41 s ASN 19 CO 0.32 -1.32 1.80 -0.37 -2.79 0.00 0.00 177.10 174.75 1j41 h VAL 20 N 6.01 1.23 0.31 -5.21 -1.51 -1.94 -0.24 116.25 114.90 1j41 h VAL 20 Ca -0.06 -0.93 0.00 0.00 -1.23 0.00 0.00 66.70 64.47 1j41 h VAL 20 Cb 1.04 0.93 -0.02 0.00 -2.13 0.00 0.00 31.29 31.12 1j41 h VAL 20 CO 1.19 0.32 -0.31 0.44 -1.23 0.00 0.00 177.57 177.97 1j41 h ASP 21 N 0.62 -0.85 -0.03 4.19 3.32 -1.91 -1.33 116.42 120.43 1j41 h ASP 21 Ca 0.13 0.08 0.00 0.00 0.02 0.00 0.00 57.03 57.25 1j41 h ASP 21 Cb 0.42 0.29 -0.00 0.00 0.22 0.00 0.00 39.33 40.25 1j41 h ASP 21 CO 0.02 -0.45 0.02 -0.08 -1.72 0.00 0.00 179.24 177.03 1j41 h GLU 22 N -0.65 0.03 -0.78 3.56 4.81 -1.75 -2.80 114.58 117.00 1j41 h GLU 22 Ca -0.01 -0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.20 1j41 h GLU 22 Cb 0.60 -0.01 -0.04 0.00 0.63 0.00 0.00 28.75 29.93 1j41 h GLU 22 CO -0.07 0.03 0.43 0.28 -0.73 0.00 0.00 179.01 178.95 1j41 h VAL 23 N 0.03 1.23 -0.14 0.32 2.07 -1.11 -1.67 116.25 116.97 1j41 h VAL 23 Ca 0.01 -0.57 -0.00 0.00 0.82 0.00 0.00 66.70 66.96 1j41 h VAL 23 Cb 0.00 0.17 -0.01 0.00 -1.52 0.00 0.00 31.29 29.94 1j41 h VAL 23 CO -0.00 0.26 0.08 1.23 0.02 0.00 0.00 177.57 179.15 1j41 h GLY 24 N 1.12 0.21 0.85 2.17 0.00 -1.11 -0.01 103.07 106.29 1j41 h GLY 24 Ca 0.28 -0.10 0.03 0.00 0.00 0.00 0.00 47.33 47.54 1j41 h GLY 24 CO -0.05 0.09 0.44 -1.33 0.00 0.00 0.00 176.54 175.70 1j41 h GLY 25 N 0.13 1.02 1.01 4.60 0.00 -1.32 -0.88 103.07 107.63 1j41 h GLY 25 Ca 0.05 -0.33 -0.06 0.00 0.00 0.00 0.00 47.33 46.99 1j41 h GLY 25 CO -0.01 0.27 0.13 -2.09 0.00 0.00 0.00 176.54 174.84 1j41 h GLU 26 N 0.85 0.92 -0.22 4.80 4.57 -1.13 0.36 114.58 124.73 1j41 h GLU 26 Ca 0.29 -0.23 -0.05 0.00 -1.18 0.00 0.00 59.36 58.19 1j41 h GLU 26 Cb 0.04 -0.12 -0.01 0.00 -0.16 0.00 0.00 28.75 28.50 1j41 h GLU 26 CO -0.12 0.86 -0.05 0.00 -1.18 0.00 0.00 179.01 178.52 1j41 h ALA 27 N 1.02 0.31 -0.49 2.92 0.00 -0.77 0.13 119.26 122.37 1j41 h ALA 27 Ca 0.18 -0.26 -0.07 0.00 0.00 0.00 0.00 54.91 54.76 1j41 h ALA 27 Cb 0.36 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 1j41 h ALA 27 CO 0.00 0.09 0.03 1.25 0.00 0.00 0.00 179.25 180.62 1j41 h LEU 28 N 0.16 0.83 -0.23 0.00 5.85 -1.14 -1.01 115.31 119.78 1j41 h LEU 28 Ca 0.06 -0.29 0.03 0.00 0.84 0.00 0.00 57.88 58.51 1j41 h LEU 28 Cb 0.51 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.29 1j41 h LEU 28 CO 0.02 0.92 0.06 1.23 -0.34 0.00 0.00 178.44 180.33 1j41 h GLY 29 N 0.72 0.26 1.65 3.75 0.00 -0.87 -2.13 103.07 106.45 1j41 h GLY 29 Ca 0.14 -0.03 -0.05 0.00 0.00 0.00 0.00 47.33 47.40 1j41 h GLY 29 CO 0.02 0.01 -0.02 3.21 0.00 0.00 0.00 176.54 179.76 1j41 h ARG 30 N 0.15 0.44 -0.41 4.80 3.08 -0.77 -0.87 114.38 120.79 1j41 h ARG 30 Ca 0.10 -0.09 0.05 0.00 0.07 0.00 0.00 59.98 60.11 1j41 h ARG 30 Cb 0.09 -0.07 -0.04 0.00 0.08 0.00 0.00 29.97 30.03 1j41 h ARG 30 CO -0.12 0.49 0.16 1.25 -1.07 0.00 0.00 179.97 180.68 1j41 h LEU 31 N 0.43 0.19 -1.01 3.04 5.85 -0.70 0.15 115.31 123.26 1j41 h LEU 31 Ca 0.09 0.04 -0.04 0.00 0.84 0.00 0.00 57.88 58.81 1j41 h LEU 31 Cb 0.32 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.36 1j41 h LEU 31 CO 0.01 0.15 -0.19 -0.07 -0.34 0.00 0.00 178.44 178.00 1j41 h LEU 32 N 0.34 0.00 0.09 2.25 4.07 -0.69 -0.04 115.31 121.32 1j41 h LEU 32 Ca 0.19 0.00 -0.20 0.00 0.08 0.00 0.00 57.88 57.95 1j41 h LEU 32 Cb 0.16 0.00 -0.00 0.00 1.08 0.00 0.00 40.66 41.89 1j41 h LEU 32 CO -0.18 0.19 -1.00 0.58 -1.08 0.00 0.00 178.44 176.95 1j41 h VAL 33 N 0.00 1.27 -0.00 1.22 2.07 -0.82 -3.27 116.25 116.71 1j41 h VAL 33 Ca -0.00 -2.40 -0.23 0.00 0.82 0.00 0.00 66.70 64.89 1j41 h VAL 33 Cb 0.77 2.89 0.00 0.00 -1.52 0.00 0.00 31.29 33.43 1j41 h VAL 33 CO 0.02 0.64 -0.94 0.58 0.02 0.00 0.00 177.57 177.89 1j41 h VAL 34 N -0.53 1.39 -2.40 2.57 2.07 -0.67 -3.35 116.25 115.34 1j41 h VAL 34 Ca -0.22 -2.43 -0.60 0.00 0.82 0.00 0.00 66.70 64.27 1j41 h VAL 34 Cb 1.54 2.41 -0.42 0.00 -1.52 0.00 0.00 31.29 33.31 1j41 h VAL 34 CO 0.04 0.73 -0.66 -1.22 0.02 0.00 0.00 177.57 176.48 1j41 n TYR 35 N -3.75 2.96 0.27 1.57 4.01 -0.03 -4.97 117.16 117.22 1j41 n TYR 35 Ca -0.07 -4.10 0.16 0.00 -0.16 0.00 0.00 57.90 53.74 1j41 n TYR 35 Cb 0.84 -0.52 0.83 0.00 -0.31 0.00 0.00 39.34 40.18 1j41 n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1j41 h PRO 36 N 4.51 0.00 0.00 -0.72 0.13 -1.70 -0.64 132.00 133.58 1j41 h PRO 36 Ca 0.18 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.30 1j41 h PRO 36 Cb 0.72 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.84 1j41 h PRO 36 CO 0.75 0.00 -0.03 0.11 -0.23 0.00 0.00 178.00 178.60 1j41 h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -1.78 115.95 113.90 1j41 h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 1j41 h TRP 37 Cb 0.11 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.35 1j41 h TRP 37 CO 0.00 0.03 0.00 0.25 0.09 0.00 0.00 178.44 178.81 1j41 n THR 38 N -3.51 1.00 0.23 0.12 -2.24 -0.25 -1.89 114.28 107.74 1j41 n THR 38 Ca -0.02 0.37 0.11 0.00 -2.27 0.00 0.00 64.05 62.24 1j41 n THR 38 Cb 0.13 -1.30 0.57 0.00 -2.10 0.00 0.00 70.33 67.63 1j41 n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1j41 n GLN 39 N -2.07 0.16 0.12 -0.78 6.02 -0.67 -2.82 117.38 117.34 1j41 n GLN 39 Ca 0.01 0.58 0.19 0.00 -0.01 0.00 0.00 57.00 57.78 1j41 n GLN 39 Cb 0.16 -1.94 0.77 0.00 1.02 0.00 0.00 30.24 30.24 1j41 n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1j41 h ARG 40 N 0.00 0.00 -0.01 -1.09 0.11 -1.60 -0.16 114.38 111.63 1j41 h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1j41 h ARG 40 Cb 0.10 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.18 1j41 h ARG 40 CO 0.00 0.00 -0.20 1.19 0.10 0.00 0.00 179.97 181.06 1j41 n PHE 41 N -3.84 0.00 -2.14 4.08 3.72 -1.13 -4.35 117.46 113.81 1j41 n PHE 41 Ca 0.06 0.00 0.02 0.00 -0.05 0.00 0.00 57.45 57.48 1j41 n PHE 41 Cb 0.52 -0.09 0.10 0.00 -0.94 0.00 0.00 39.48 39.07 1j41 n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1j41 n PHE 42 N -0.40 0.33 -0.12 1.38 3.72 -0.07 -4.82 117.46 117.47 1j41 n PHE 42 Ca 0.14 -1.17 0.13 0.00 -0.05 0.00 0.00 57.45 56.49 1j41 n PHE 42 Cb 0.36 -0.21 0.49 0.00 -0.94 0.00 0.00 39.48 39.18 1j41 n PHE 42 CO 0.00 0.00 0.00 1.49 -0.05 0.00 0.00 176.76 178.20 1j41 h GLU 43 N 1.24 0.42 0.00 -1.08 4.81 -1.75 -0.86 114.58 117.36 1j41 h GLU 43 Ca -0.08 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.12 1j41 h GLU 43 Cb 1.46 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 30.75 1j41 h GLU 43 CO 0.12 0.28 0.00 -1.13 -0.73 0.00 0.00 179.01 177.55 1j41 n SER 44 N -4.47 0.00 -0.12 1.04 3.41 -1.26 -3.13 113.62 109.09 1j41 n SER 44 Ca 0.12 0.41 0.14 0.00 -0.26 0.00 0.00 58.87 59.28 1j41 n SER 44 Cb 0.43 -0.46 0.56 0.00 -0.26 0.00 0.00 64.21 64.48 1j41 n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1j41 n PHE 45 N -1.46 0.00 -0.70 7.33 3.01 -0.33 -5.02 117.46 120.29 1j41 n PHE 45 Ca 0.05 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.51 1j41 n PHE 45 Cb 0.17 -0.20 0.00 0.00 -0.01 0.00 0.00 39.48 39.44 1j41 n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1j41 n GLY 46 N 1.31 0.89 3.62 1.37 0.00 -1.18 -4.71 105.19 106.49 1j41 n GLY 46 Ca 0.13 -1.39 -0.43 0.00 0.00 0.00 0.00 46.02 44.33 1j41 n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1j41 s ASP 47 N -4.00 6.35 -0.12 1.61 -1.08 -1.26 -4.84 116.67 113.33 1j41 s ASP 47 Ca 0.00 1.51 0.15 0.00 -0.52 0.00 0.00 52.55 53.69 1j41 s ASP 47 Cb 0.00 -2.53 0.34 0.00 -1.46 0.00 0.00 42.92 39.27 1j41 s ASP 47 CO 0.00 -1.30 1.16 0.18 0.52 0.00 0.00 175.17 175.73 1j41 n LEU 48 N 8.60 1.88 0.20 -1.34 4.77 -1.26 -4.20 117.00 125.64 1j41 n LEU 48 Ca 0.19 -2.90 0.09 0.00 -0.03 0.00 0.00 56.01 53.35 1j41 n LEU 48 Cb 0.46 -0.31 0.21 0.00 -2.33 0.00 0.00 43.42 41.44 1j41 n LEU 48 CO 0.65 0.89 0.70 0.77 -1.33 0.00 0.00 177.39 179.08 1j41 h SER 49 N 0.65 0.00 -5.34 -1.43 4.64 -1.89 -3.43 113.55 106.76 1j41 h SER 49 Ca -0.05 0.00 -0.21 0.00 -0.47 0.00 0.00 61.79 61.06 1j41 h SER 49 Cb 1.27 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.21 1j41 h SER 49 CO 0.02 0.22 -0.64 0.42 -0.87 0.00 0.00 176.83 175.98 1j41 s THR 50 N -3.23 0.15 0.19 2.95 -4.23 -1.26 -5.01 115.64 105.20 1j41 s THR 50 Ca 0.04 -1.93 -0.11 0.00 -1.18 0.00 0.00 61.69 58.51 1j41 s THR 50 Cb 0.07 -2.14 0.11 0.00 1.34 0.00 0.00 72.50 71.89 1j41 s THR 50 CO 0.68 -0.38 1.75 -0.65 -0.54 0.00 0.00 174.62 175.48 1j41 h PRO 51 N 2.80 0.39 -0.64 3.99 0.11 -1.98 -0.81 132.00 135.86 1j41 h PRO 51 Ca -0.35 -0.02 -0.07 0.00 0.11 0.00 0.00 66.00 65.66 1j41 h PRO 51 Cb 1.21 -0.09 -0.03 0.00 0.11 0.00 0.00 31.00 32.20 1j41 h PRO 51 CO 0.59 0.26 0.11 -0.44 -0.21 0.00 0.00 178.00 178.31 1j41 h ASP 52 N 0.41 1.00 -0.96 -2.05 3.32 -1.98 0.10 116.42 116.25 1j41 h ASP 52 Ca 0.27 -0.23 0.02 0.00 0.02 0.00 0.00 57.03 57.11 1j41 h ASP 52 Cb 0.28 -0.26 -0.05 0.00 0.22 0.00 0.00 39.33 39.52 1j41 h ASP 52 CO -0.26 0.99 0.64 0.00 -1.72 0.00 0.00 179.24 178.89 1j41 h ALA 53 N 1.13 1.35 0.11 3.45 0.00 -1.72 -1.21 119.26 122.37 1j41 h ALA 53 Ca 0.20 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1j41 h ALA 53 Cb 0.41 -0.36 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1j41 h ALA 53 CO 0.01 0.58 -0.06 0.28 0.00 0.00 0.00 179.25 180.06 1j41 h VAL 54 N 1.26 1.08 -0.59 0.00 2.07 -0.78 -2.69 116.25 116.60 1j41 h VAL 54 Ca 0.37 -1.09 -0.08 0.00 0.82 0.00 0.00 66.70 66.73 1j41 h VAL 54 Cb -0.06 1.73 -0.02 0.00 -1.52 0.00 0.00 31.29 31.42 1j41 h VAL 54 CO -0.10 0.25 0.06 0.24 0.02 0.00 0.00 177.57 178.04 1j41 h MET 55 N -0.69 0.98 -0.11 1.57 2.07 -0.88 -2.14 114.93 115.72 1j41 h MET 55 Ca -0.02 -0.26 0.00 0.00 -2.07 0.00 0.00 59.70 57.35 1j41 h MET 55 Cb 0.53 -0.12 0.00 0.00 -1.87 0.00 0.00 31.60 30.14 1j41 h MET 55 CO 0.03 0.93 0.00 0.41 1.07 0.00 0.00 176.91 179.34 1j41 n GLY 56 N -0.61 0.32 3.66 8.32 0.00 -0.47 -4.80 105.19 111.61 1j41 n GLY 56 Ca 0.04 -0.47 -0.42 0.00 0.00 0.00 0.00 46.02 45.16 1j41 n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1j41 s ASN 57 N -1.77 6.52 0.41 1.61 3.84 -0.81 -4.88 114.94 119.86 1j41 s ASN 57 Ca 0.35 2.32 0.09 0.00 0.21 0.00 0.00 52.86 55.83 1j41 s ASN 57 Cb 0.19 -2.53 0.85 0.00 -0.55 0.00 0.00 41.25 39.21 1j41 s ASN 57 CO 0.30 -1.04 1.99 -0.65 -2.79 0.00 0.00 177.10 174.91 1j41 h PRO 58 N 10.22 0.36 -0.34 0.43 0.11 -1.90 -1.27 132.00 139.62 1j41 h PRO 58 Ca -0.42 -0.05 -0.15 0.00 0.11 0.00 0.00 66.00 65.49 1j41 h PRO 58 Cb 1.20 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 32.23 1j41 h PRO 58 CO 0.95 0.35 -0.37 0.87 -0.21 0.00 0.00 178.00 179.59 1j41 h LYS 59 N 0.36 0.80 -0.27 1.05 1.57 -1.90 -0.08 116.57 118.10 1j41 h LYS 59 Ca 0.09 -0.40 0.00 0.00 -1.87 0.00 0.00 60.65 58.47 1j41 h LYS 59 Cb 0.16 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.46 1j41 h LYS 59 CO -0.00 1.04 0.18 0.28 -0.57 0.00 0.00 179.45 180.37 1j41 h VAL 60 N 0.66 1.07 -0.54 0.50 2.07 -1.73 0.00 116.25 118.28 1j41 h VAL 60 Ca 0.06 -0.13 -0.05 0.00 0.82 0.00 0.00 66.70 67.40 1j41 h VAL 60 Cb 0.92 0.67 -0.02 0.00 -1.52 0.00 0.00 31.29 31.34 1j41 h VAL 60 CO 0.08 0.07 0.15 0.11 0.02 0.00 0.00 177.57 178.00 1j41 h LYS 61 N 0.37 0.85 -0.64 1.57 1.57 -1.12 0.44 116.57 119.62 1j41 h LYS 61 Ca 0.10 -0.20 -0.06 0.00 -1.87 0.00 0.00 60.65 58.62 1j41 h LYS 61 Cb -0.04 -0.12 -0.03 0.00 0.08 0.00 0.00 32.23 32.13 1j41 h LYS 61 CO -0.02 0.80 0.15 0.00 -0.57 0.00 0.00 179.45 179.81 1j41 h ALA 62 N 1.02 0.84 -0.60 3.86 0.00 -0.90 -2.52 119.26 120.96 1j41 h ALA 62 Ca 0.17 -0.24 -0.09 0.00 0.00 0.00 0.00 54.91 54.76 1j41 h ALA 62 Cb 0.31 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1j41 h ALA 62 CO -0.00 0.56 0.03 1.25 0.00 0.00 0.00 179.25 181.09 1j41 h HIS 63 N 0.95 1.10 -0.46 0.00 -0.00 -0.70 -2.73 115.15 113.31 1j41 h HIS 63 Ca 0.20 -0.17 0.06 0.00 -0.00 0.00 0.00 60.37 60.46 1j41 h HIS 63 Cb 0.37 -0.29 -0.03 0.00 -0.00 0.00 0.00 27.41 27.45 1j41 h HIS 63 CO 0.03 0.97 0.31 0.78 -0.00 0.00 0.00 177.93 180.01 1j41 h GLY 64 N 1.01 0.46 0.98 5.26 0.00 -0.63 -1.53 103.07 108.62 1j41 h GLY 64 Ca 0.18 -0.15 0.01 0.00 0.00 0.00 0.00 47.33 47.37 1j41 h GLY 64 CO 0.02 0.11 0.40 0.50 0.00 0.00 0.00 176.54 177.57 1j41 h LYS 65 N 0.37 0.78 -0.13 4.80 1.57 -1.13 -0.46 116.57 122.36 1j41 h LYS 65 Ca 0.20 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.93 1j41 h LYS 65 Cb 0.33 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.46 1j41 h LYS 65 CO -0.05 0.52 0.08 0.87 -0.57 0.00 0.00 179.45 180.30 1j41 h LYS 66 N 0.81 0.18 0.17 3.15 1.57 -1.26 0.43 116.57 121.61 1j41 h LYS 66 Ca 0.23 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.98 1j41 h LYS 66 Cb -0.08 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.20 1j41 h LYS 66 CO -0.06 0.17 -0.08 0.28 -0.57 0.00 0.00 179.45 179.19 1j41 h VAL 67 N 0.13 0.86 0.00 0.50 2.07 -1.24 -1.61 116.25 116.97 1j41 h VAL 67 Ca 0.05 -0.11 -0.09 0.00 0.82 0.00 0.00 66.70 67.36 1j41 h VAL 67 Cb 0.04 0.93 -0.01 0.00 -1.52 0.00 0.00 31.29 30.72 1j41 h VAL 67 CO -0.01 0.03 -0.44 -0.07 0.02 0.00 0.00 177.57 177.10 1j41 h LEU 68 N -0.28 0.00 -0.47 2.57 3.38 -1.05 -1.57 115.31 117.89 1j41 h LEU 68 Ca -0.02 0.00 0.03 0.00 0.09 0.00 0.00 57.88 57.98 1j41 h LEU 68 Cb 0.22 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.93 1j41 h LEU 68 CO 0.04 0.44 0.25 1.23 0.09 0.00 0.00 178.44 180.49 1j41 h GLY 69 N 1.70 0.66 1.26 0.83 0.00 -0.64 0.31 103.07 107.19 1j41 h GLY 69 Ca -0.00 -0.18 -0.13 0.00 0.00 0.00 0.00 47.33 47.02 1j41 h GLY 69 CO 0.06 0.13 -0.26 0.00 0.00 0.00 0.00 176.54 176.47 1j41 h ALA 70 N 1.24 0.78 -0.27 3.60 0.00 -0.84 -1.06 119.26 122.72 1j41 h ALA 70 Ca 0.20 -0.39 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1j41 h ALA 70 Cb 0.09 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 1j41 h ALA 70 CO -0.13 0.65 0.17 0.35 0.00 0.00 0.00 179.25 180.30 1j41 h PHE 71 N 0.72 0.34 -0.61 0.00 3.04 -1.01 -1.79 116.94 117.63 1j41 h PHE 71 Ca 0.09 0.01 0.04 0.00 3.98 0.00 0.00 57.97 62.08 1j41 h PHE 71 Cb 0.80 -0.11 -0.04 0.00 2.56 0.00 0.00 35.95 39.15 1j41 h PHE 71 CO 0.05 0.23 0.36 1.03 -2.02 0.00 0.00 178.31 177.95 1j41 h SER 72 N 0.35 0.57 -0.84 0.41 0.87 -0.13 -1.10 113.55 113.68 1j41 h SER 72 Ca 0.10 0.01 0.01 0.00 -1.23 0.00 0.00 61.79 60.68 1j41 h SER 72 Cb -0.02 -0.11 -0.04 0.00 -0.44 0.00 0.00 62.40 61.79 1j41 h SER 72 CO -0.02 0.39 0.56 0.44 -0.53 0.00 0.00 176.83 177.67 1j41 h ASP 73 N 0.70 0.95 0.34 6.23 3.32 -1.06 -2.44 116.42 124.47 1j41 h ASP 73 Ca 0.25 -0.02 -0.03 0.00 0.02 0.00 0.00 57.03 57.25 1j41 h ASP 73 Cb 0.07 -0.24 -0.00 0.00 0.22 0.00 0.00 39.33 39.38 1j41 h ASP 73 CO -0.12 0.69 -0.15 1.23 -1.72 0.00 0.00 179.24 179.17 1j41 h GLY 74 N 1.12 0.00 2.00 2.75 0.00 -0.32 -2.27 103.07 106.36 1j41 h GLY 74 Ca 0.31 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.64 1j41 h GLY 74 CO -0.07 0.00 0.00 1.41 0.00 0.00 0.00 176.54 177.88 1j41 h LEU 75 N 0.00 0.00 -0.28 3.11 3.38 -0.91 -1.02 115.31 119.59 1j41 h LEU 75 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1j41 h LEU 75 Cb 0.36 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.11 1j41 h LEU 75 CO 0.02 0.00 -0.11 0.00 0.09 0.00 0.00 178.44 178.44 1j41 n ALA 76 N -1.96 2.77 -2.68 1.53 0.00 -0.85 -4.24 120.51 115.08 1j41 n ALA 76 Ca 0.00 -0.28 -0.08 0.00 0.00 0.00 0.00 53.44 53.08 1j41 n ALA 76 Cb 0.21 -1.32 0.03 0.00 0.00 0.00 0.00 19.45 18.38 1j41 n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1j41 n HIS 77 N -0.88 1.31 0.30 0.00 8.25 -0.39 -4.93 115.22 118.89 1j41 n HIS 77 Ca 0.15 -2.65 0.18 0.00 -0.26 0.00 0.00 57.72 55.14 1j41 n HIS 77 Cb 0.28 -0.33 0.86 0.00 1.12 0.00 0.00 29.99 31.92 1j41 n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1j41 h LEU 78 N 2.88 0.00 -0.88 2.41 4.07 -1.73 -0.91 115.31 121.15 1j41 h LEU 78 Ca -0.08 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.88 1j41 h LEU 78 Cb 1.19 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.93 1j41 h LEU 78 CO 0.45 0.00 -0.14 0.47 -1.08 0.00 0.00 178.44 178.14 1j41 n ASP 79 N -2.91 1.51 -2.98 -0.43 8.00 -1.26 -4.34 116.55 114.13 1j41 n ASP 79 Ca -0.01 -1.31 -0.14 0.00 0.71 0.00 0.00 54.79 54.04 1j41 n ASP 79 Cb 0.18 0.09 0.00 0.00 -0.02 0.00 0.00 41.12 41.38 1j41 n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1j41 n ASN 80 N -0.05 0.60 -0.07 -2.24 5.15 -0.35 -4.96 115.26 113.34 1j41 n ASN 80 Ca 0.15 -2.97 -0.07 0.00 -0.60 0.00 0.00 54.58 51.09 1j41 n ASN 80 Cb 0.39 -0.30 0.11 0.00 -0.53 0.00 0.00 39.78 39.45 1j41 n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1j41 h LEU 81 N 2.96 0.73 -0.38 1.20 3.38 -1.74 -1.00 115.31 120.46 1j41 h LEU 81 Ca 0.01 -0.26 -0.02 0.00 0.09 0.00 0.00 57.88 57.71 1j41 h LEU 81 Cb 1.05 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.59 1j41 h LEU 81 CO 0.44 0.94 0.17 0.11 0.09 0.00 0.00 178.44 180.20 1j41 h LYS 82 N 0.63 0.55 -0.29 1.13 1.57 -1.89 -0.91 116.57 117.37 1j41 h LYS 82 Ca 0.09 -0.09 -0.01 0.00 -1.87 0.00 0.00 60.65 58.77 1j41 h LYS 82 Cb 0.72 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.92 1j41 h LYS 82 CO 0.06 0.50 0.14 0.78 -0.57 0.00 0.00 179.45 180.35 1j41 h GLY 83 N 0.47 0.44 0.34 3.86 0.00 -1.93 -2.23 103.07 104.02 1j41 h GLY 83 Ca 0.13 -0.22 0.10 0.00 0.00 0.00 0.00 47.33 47.34 1j41 h GLY 83 CO -0.01 0.21 0.25 -0.84 0.00 0.00 0.00 176.54 176.15 1j41 h THR 84 N 0.33 0.75 -0.61 4.70 2.02 -0.83 -2.61 112.91 116.66 1j41 h THR 84 Ca 0.10 -0.15 0.00 0.00 0.77 0.00 0.00 66.41 67.13 1j41 h THR 84 Cb 0.12 0.28 0.00 0.00 -1.74 0.00 0.00 68.15 66.81 1j41 h THR 84 CO -0.01 0.08 0.00 0.49 0.37 0.00 0.00 175.52 176.45 1j41 n PHE 85 N -4.99 0.81 0.01 3.16 3.72 -0.38 -4.60 117.46 115.19 1j41 n PHE 85 Ca 0.10 -0.41 -0.11 0.00 -0.05 0.00 0.00 57.45 56.98 1j41 n PHE 85 Cb 0.30 0.00 -0.06 0.00 -0.94 0.00 0.00 39.48 38.79 1j41 n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1j41 h ALA 86 N 4.27 0.09 -0.20 4.37 0.00 -0.99 0.35 119.26 127.14 1j41 h ALA 86 Ca 0.00 -0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.78 1j41 h ALA 86 Cb 0.90 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.65 1j41 h ALA 86 CO 0.00 -0.41 -0.39 1.79 0.00 0.00 0.00 179.25 180.24 1j41 h THR 87 N 0.10 1.30 -0.32 0.00 1.35 -1.81 -1.01 112.91 112.52 1j41 h THR 87 Ca 0.03 -1.52 -0.10 0.00 -0.55 0.00 0.00 66.41 64.26 1j41 h THR 87 Cb -0.01 1.57 -0.01 0.00 -1.73 0.00 0.00 68.15 67.96 1j41 h THR 87 CO -0.01 0.47 -0.24 -0.07 -0.25 0.00 0.00 175.52 175.43 1j41 h LEU 88 N 0.38 0.63 0.11 3.87 3.38 -1.79 -1.12 115.31 120.77 1j41 h LEU 88 Ca 0.04 -0.22 -0.01 0.00 0.09 0.00 0.00 57.88 57.78 1j41 h LEU 88 Cb 0.85 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.43 1j41 h LEU 88 CO 0.07 0.85 -0.05 -1.28 0.09 0.00 0.00 178.44 178.12 1j41 h SER 89 N 0.54 -0.13 -0.98 -0.43 0.87 0.12 0.13 113.55 113.67 1j41 h SER 89 Ca 0.08 -0.02 0.05 0.00 -1.23 0.00 0.00 61.79 60.67 1j41 h SER 89 Cb 0.70 0.03 -0.06 0.00 -0.44 0.00 0.00 62.40 62.63 1j41 h SER 89 CO 0.05 -0.07 0.64 -0.33 -0.53 0.00 0.00 176.83 176.59 1j41 h GLU 90 N -0.18 1.17 -0.18 2.24 5.08 -1.08 -1.38 114.58 120.25 1j41 h GLU 90 Ca -0.02 -0.07 -0.02 0.00 -1.00 0.00 0.00 59.36 58.25 1j41 h GLU 90 Cb 0.14 -0.26 -0.01 0.00 0.50 0.00 0.00 28.75 29.12 1j41 h GLU 90 CO 0.03 0.77 0.04 1.25 -1.00 0.00 0.00 179.01 180.10 1j41 h LEU 91 N 1.21 0.28 -1.53 1.33 5.85 -0.95 0.17 115.31 121.66 1j41 h LEU 91 Ca 0.40 -0.24 -0.05 0.00 0.84 0.00 0.00 57.88 58.83 1j41 h LEU 91 Cb 0.06 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.01 1j41 h LEU 91 CO -0.14 0.45 -0.20 0.45 -0.34 0.00 0.00 178.44 178.66 1j41 h HIS 92 N 0.10 0.05 0.14 1.25 3.86 -0.59 -0.70 115.15 119.26 1j41 h HIS 92 Ca 0.06 -0.01 -0.01 0.00 -1.16 0.00 0.00 60.37 59.25 1j41 h HIS 92 Cb 0.29 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 28.75 1j41 h HIS 92 CO 0.01 0.25 -0.07 0.00 0.86 0.00 0.00 177.93 178.98 1j41 h ASP 94 N -1.05 0.53 0.00 0.00 3.32 -0.62 -3.05 116.42 115.55 1j41 h ASP 94 Ca -0.02 -0.47 -0.33 0.00 0.02 0.00 0.00 57.03 56.24 1j41 h ASP 94 Cb 0.15 -0.16 -0.06 0.00 0.22 0.00 0.00 39.33 39.48 1j41 h ASP 94 CO 0.03 1.29 -2.21 0.29 -1.72 0.00 0.00 179.24 176.92 1j41 n LYS 95 N -3.69 0.52 0.04 3.56 4.76 -0.37 -4.71 118.16 118.28 1j41 n LYS 95 Ca -0.08 0.14 0.11 0.00 -2.87 0.00 0.00 58.31 55.61 1j41 n LYS 95 Cb 0.90 -1.40 -0.08 0.00 -1.84 0.00 0.00 35.03 32.61 1j41 n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1j41 n LEU 96 N -3.28 0.44 -3.72 -0.35 4.77 -0.60 -4.99 117.00 109.27 1j41 n LEU 96 Ca -0.39 0.14 -0.23 0.00 -0.03 0.00 0.00 56.01 55.50 1j41 n LEU 96 Cb 0.88 -0.03 0.04 0.00 -2.33 0.00 0.00 43.42 41.98 1j41 n LEU 96 CO 0.18 -0.08 0.01 1.41 -1.33 0.00 0.00 177.39 177.58 1j41 n HIS 97 N -2.41 -2.09 -3.47 -1.77 8.25 -0.04 -4.95 115.22 108.74 1j41 n HIS 97 Ca -0.02 0.88 -0.39 0.00 -0.26 0.00 0.00 57.72 57.93 1j41 n HIS 97 Cb 0.55 -4.41 -0.10 0.00 1.12 0.00 0.00 29.99 27.15 1j41 n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1j41 s VAL 98 N -3.54 5.23 -0.05 1.59 1.01 -0.40 -5.03 120.40 119.21 1j41 s VAL 98 Ca 0.19 0.19 -0.34 0.00 0.00 0.00 0.00 61.98 62.01 1j41 s VAL 98 Cb -0.09 -3.69 -0.12 0.00 0.00 0.00 0.00 36.38 32.47 1j41 s VAL 98 CO 0.80 0.08 1.82 -0.67 0.00 0.00 0.00 175.10 177.13 1j41 n ASP 99 N 5.24 3.32 0.13 3.32 -0.08 -1.26 -4.74 116.55 122.48 1j41 n ASP 99 Ca -0.11 1.00 0.09 0.00 -1.51 0.00 0.00 54.79 54.26 1j41 n ASP 99 Cb 0.51 -1.37 0.48 0.00 2.34 0.00 0.00 41.12 43.07 1j41 n ASP 99 CO 0.00 0.00 0.00 -2.65 0.12 0.00 0.00 177.20 174.67 1j41 n PRO 100 N 5.99 0.12 -0.07 -0.67 -0.02 -1.26 -1.61 135.00 137.48 1j41 n PRO 100 Ca 0.22 0.58 0.16 0.00 -2.02 0.00 0.00 63.50 62.44 1j41 n PRO 100 Cb 0.28 -1.87 0.57 0.00 -0.02 0.00 0.00 33.50 32.47 1j41 n PRO 100 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1j41 h GLU 101 N 0.00 0.26 -0.25 -0.52 4.57 -1.97 -0.53 114.58 116.13 1j41 h GLU 101 Ca 0.00 -0.02 0.04 0.00 -1.18 0.00 0.00 59.36 58.21 1j41 h GLU 101 Cb 0.05 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 28.57 1j41 h GLU 101 CO 0.00 0.17 0.17 -0.91 -1.18 0.00 0.00 179.01 177.26 1j41 h ASN 102 N 0.26 0.13 -0.15 1.04 4.21 -1.67 -1.78 115.58 117.62 1j41 h ASN 102 Ca 0.29 -0.00 -0.10 0.00 1.21 0.00 0.00 56.30 57.70 1j41 h ASN 102 Cb 0.78 -0.03 -0.01 0.00 -1.12 0.00 0.00 38.32 37.94 1j41 h ASN 102 CO -0.06 0.09 -0.24 -0.26 -1.29 0.00 0.00 177.43 175.66 1j41 h PHE 103 N 0.15 0.68 -0.26 1.19 0.04 -1.29 -0.48 116.94 116.97 1j41 h PHE 103 Ca 0.11 -0.15 -0.05 0.00 2.80 0.00 0.00 57.97 60.68 1j41 h PHE 103 Cb 0.25 -0.16 -0.01 0.00 2.20 0.00 0.00 35.95 38.23 1j41 h PHE 103 CO -0.00 0.79 -0.04 0.00 -0.60 0.00 0.00 178.31 178.47 1j41 h ARG 104 N 0.53 0.49 -0.19 1.51 3.08 -1.38 -1.07 114.38 117.35 1j41 h ARG 104 Ca 0.08 -0.17 0.01 0.00 0.07 0.00 0.00 59.98 59.96 1j41 h ARG 104 Cb 0.70 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.70 1j41 h ARG 104 CO 0.05 0.68 0.12 -0.07 -1.07 0.00 0.00 179.97 179.68 1j41 h LEU 105 N 0.25 0.19 -0.90 3.04 3.38 -1.26 -2.47 115.31 117.55 1j41 h LEU 105 Ca 0.07 -0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.00 1j41 h LEU 105 Cb 0.49 -0.04 -0.03 0.00 0.09 0.00 0.00 40.66 41.16 1j41 h LEU 105 CO 0.02 0.14 0.32 0.25 0.09 0.00 0.00 178.44 179.26 1j41 h LEU 106 N 0.24 1.03 -0.68 1.67 5.85 -1.00 -1.27 115.31 121.16 1j41 h LEU 106 Ca 0.07 -0.15 0.02 0.00 0.84 0.00 0.00 57.88 58.67 1j41 h LEU 106 Cb -0.01 -0.27 -0.04 0.00 0.37 0.00 0.00 40.66 40.71 1j41 h LEU 106 CO -0.03 0.90 0.44 1.23 -0.34 0.00 0.00 178.44 180.64 1j41 h GLY 107 N 1.14 0.96 1.57 3.75 0.00 -0.92 0.12 103.07 109.68 1j41 h GLY 107 Ca 0.26 -0.34 -0.15 0.00 0.00 0.00 0.00 47.33 47.10 1j41 h GLY 107 CO -0.02 0.31 -0.53 3.43 0.00 0.00 0.00 176.54 179.73 1j41 h ASN 108 N 0.87 0.50 -0.70 0.19 2.35 -1.07 -1.53 115.58 116.19 1j41 h ASN 108 Ca 0.26 -0.26 -0.05 0.00 -0.55 0.00 0.00 56.30 55.70 1j41 h ASN 108 Cb -0.05 -0.14 -0.03 0.00 0.05 0.00 0.00 38.32 38.15 1j41 h ASN 108 CO -0.08 0.93 0.22 0.58 -1.65 0.00 0.00 177.43 177.44 1j41 h VAL 109 N 0.35 1.26 -0.73 2.81 2.07 -0.82 -1.60 116.25 119.58 1j41 h VAL 109 Ca 0.01 -0.88 0.02 0.00 0.82 0.00 0.00 66.70 66.67 1j41 h VAL 109 Cb 1.04 0.50 -0.04 0.00 -1.52 0.00 0.00 31.29 31.27 1j41 h VAL 109 CO 0.09 0.34 0.47 0.25 0.02 0.00 0.00 177.57 178.75 1j41 h LEU 110 N 1.03 0.80 -0.83 2.57 5.85 -0.50 0.13 115.31 124.36 1j41 h LEU 110 Ca 0.23 -0.01 0.04 0.00 0.84 0.00 0.00 57.88 58.98 1j41 h LEU 110 Cb 0.30 -0.19 -0.05 0.00 0.37 0.00 0.00 40.66 41.09 1j41 h LEU 110 CO -0.01 0.57 0.53 0.58 -0.34 0.00 0.00 178.44 179.76 1j41 h VAL 111 N 0.95 1.10 -0.75 1.05 2.07 -0.90 0.54 116.25 120.31 1j41 h VAL 111 Ca 0.28 -0.34 -0.04 0.00 0.82 0.00 0.00 66.70 67.42 1j41 h VAL 111 Cb -0.05 0.01 -0.03 0.00 -1.52 0.00 0.00 31.29 29.69 1j41 h VAL 111 CO -0.08 0.18 0.31 0.00 0.02 0.00 0.00 177.57 178.00 1j41 h VAL 113 N 1.08 1.27 -0.70 0.00 2.07 -0.11 0.07 116.25 119.92 1j41 h VAL 113 Ca 0.25 -1.19 -0.00 0.00 0.82 0.00 0.00 66.70 66.58 1j41 h VAL 113 Cb 0.19 1.07 -0.03 0.00 -1.52 0.00 0.00 31.29 31.00 1j41 h VAL 113 CO -0.02 0.41 0.42 -0.07 0.02 0.00 0.00 177.57 178.33 1j41 h LEU 114 N 0.73 0.84 -0.68 2.57 3.38 -0.63 -0.70 115.31 120.82 1j41 h LEU 114 Ca 0.12 -0.06 -0.03 0.00 0.09 0.00 0.00 57.88 58.01 1j41 h LEU 114 Cb 0.61 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.12 1j41 h LEU 114 CO 0.04 0.66 0.32 0.00 0.09 0.00 0.00 178.44 179.55 1j41 h ALA 115 N 1.22 0.88 -0.57 1.53 0.00 -0.95 -0.63 119.26 120.74 1j41 h ALA 115 Ca 0.25 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 1j41 h ALA 115 Cb -0.03 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.46 1j41 h ALA 115 CO -0.05 0.45 0.25 1.25 0.00 0.00 0.00 179.25 181.15 1j41 h HIS 116 N 0.95 0.84 -0.16 0.00 -0.00 -0.55 0.20 115.15 116.42 1j41 h HIS 116 Ca 0.23 -0.05 -0.14 0.00 -0.00 0.00 0.00 60.37 60.41 1j41 h HIS 116 Cb 0.13 -0.25 0.00 0.00 -0.00 0.00 0.00 27.41 27.29 1j41 h HIS 116 CO 0.01 0.66 -0.46 0.45 -0.00 0.00 0.00 177.93 178.59 1j41 h HIS 117 N 0.77 0.77 0.00 5.26 -0.00 -0.95 -3.35 115.15 117.64 1j41 h HIS 117 Ca 0.19 -0.30 0.00 0.00 -0.00 0.00 0.00 60.37 60.26 1j41 h HIS 117 Cb 0.16 -0.13 0.00 0.00 -0.00 0.00 0.00 27.41 27.44 1j41 h HIS 117 CO 0.00 1.07 -1.20 1.19 -0.00 0.00 0.00 177.93 179.00 1j41 n PHE 118 N -4.22 0.28 -1.37 2.45 3.72 -0.26 -5.03 117.46 113.02 1j41 n PHE 118 Ca -0.07 0.08 0.00 0.00 -0.05 0.00 0.00 57.45 57.41 1j41 n PHE 118 Cb 0.57 -0.47 0.00 0.00 -0.94 0.00 0.00 39.48 38.64 1j41 n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1j41 n GLY 119 N 1.34 3.33 0.33 1.37 0.00 0.05 -2.21 105.19 109.39 1j41 n GLY 119 Ca 0.01 -0.17 0.16 0.00 0.00 0.00 0.00 46.02 46.02 1j41 n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1j41 h LYS 120 N 0.00 0.00 0.00 1.61 -0.00 -1.96 -0.25 116.57 115.98 1j41 h LYS 120 Ca 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 60.65 60.63 1j41 h LYS 120 Cb 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32.23 32.23 1j41 h LYS 120 CO 0.00 0.00 -0.11 1.49 -0.00 0.00 0.00 179.45 180.83 1j41 h GLU 121 N 0.00 0.00 -3.83 0.07 4.81 -1.84 -3.24 114.58 110.55 1j41 h GLU 121 Ca 0.08 0.00 -0.72 0.00 -0.13 0.00 0.00 59.36 58.59 1j41 h GLU 121 Cb 0.42 0.00 -0.07 0.00 0.63 0.00 0.00 28.75 29.73 1j41 h GLU 121 CO -0.00 0.11 2.87 0.34 -0.73 0.00 0.00 179.01 181.61 1j41 n PHE 122 N -3.71 3.34 -1.22 0.92 7.35 -0.10 -4.93 117.46 119.11 1j41 n PHE 122 Ca -0.02 -2.93 -0.30 0.00 -0.76 0.00 0.00 57.45 53.43 1j41 n PHE 122 Cb 0.23 -2.40 0.11 0.00 0.35 0.00 0.00 39.48 37.77 1j41 n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1j41 s THR 123 N 2.42 3.01 0.22 -2.13 -4.23 -1.23 -4.68 115.64 109.02 1j41 s THR 123 Ca 0.46 0.33 -0.08 0.00 -1.18 0.00 0.00 61.69 61.22 1j41 s THR 123 Cb 0.13 -2.80 0.18 0.00 1.34 0.00 0.00 72.50 71.36 1j41 s THR 123 CO -0.07 -0.43 1.72 -0.65 -0.54 0.00 0.00 174.62 174.65 1j41 h PRO 124 N -1.33 0.33 -0.54 3.99 0.11 -1.93 0.78 132.00 133.41 1j41 h PRO 124 Ca -0.46 -0.02 -0.02 0.00 0.11 0.00 0.00 66.00 65.61 1j41 h PRO 124 Cb 1.25 -0.07 -0.03 0.00 0.11 0.00 0.00 31.00 32.26 1j41 h PRO 124 CO 0.52 0.22 0.27 -1.35 -0.21 0.00 0.00 178.00 177.45 1j41 h PRO 125 N 0.34 0.75 -0.31 1.05 0.11 -1.99 -0.48 132.00 131.47 1j41 h PRO 125 Ca 0.35 -0.09 -0.07 0.00 0.11 0.00 0.00 66.00 66.31 1j41 h PRO 125 Cb 0.53 -0.15 -0.01 0.00 0.11 0.00 0.00 31.00 31.48 1j41 h PRO 125 CO -0.40 0.58 -0.07 0.28 -0.21 0.00 0.00 178.00 178.18 1j41 h VAL 126 N 0.76 1.28 -0.34 3.15 2.07 -1.67 -1.95 116.25 119.54 1j41 h VAL 126 Ca 0.19 -1.10 0.05 0.00 0.82 0.00 0.00 66.70 66.66 1j41 h VAL 126 Cb 0.07 1.37 -0.05 0.00 -1.52 0.00 0.00 31.29 31.16 1j41 h VAL 126 CO -0.03 0.35 0.06 -0.61 0.02 0.00 0.00 177.57 177.37 1j41 h GLN 127 N 0.36 0.17 -0.82 1.57 4.15 -0.64 -1.20 115.11 118.70 1j41 h GLN 127 Ca 0.08 -0.01 0.07 0.00 0.77 0.00 0.00 58.65 59.56 1j41 h GLN 127 Cb 0.55 -0.04 -0.06 0.00 0.21 0.00 0.00 27.48 28.14 1j41 h GLN 127 CO 0.03 0.11 0.50 0.00 -1.93 0.00 0.00 178.83 177.54 1j41 h ALA 128 N 1.26 1.13 -0.24 3.38 0.00 -0.81 0.33 119.26 124.31 1j41 h ALA 128 Ca 0.16 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.07 1j41 h ALA 128 Cb 0.19 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1j41 h ALA 128 CO -0.22 0.21 0.13 0.00 0.00 0.00 0.00 179.25 179.37 1j41 h ALA 129 N 1.41 0.31 -0.10 0.00 0.00 -0.90 -2.38 119.26 117.60 1j41 h ALA 129 Ca 0.37 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 55.16 1j41 h ALA 129 Cb 0.21 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 1j41 h ALA 129 CO -0.19 -0.16 -0.17 1.88 0.00 0.00 0.00 179.25 180.62 1j41 h TYR 130 N 0.28 0.16 -0.59 0.00 0.05 -0.23 -2.08 116.97 114.56 1j41 h TYR 130 Ca 0.08 -0.02 -0.08 0.00 0.05 0.00 0.00 58.73 58.77 1j41 h TYR 130 Cb 0.07 -0.05 -0.02 0.00 1.01 0.00 0.00 36.73 37.74 1j41 h TYR 130 CO -0.03 0.32 0.05 1.96 -1.05 0.00 0.00 178.16 179.40 1j41 h GLN 131 N 0.15 0.98 -0.62 4.88 1.08 -0.13 0.38 115.11 121.83 1j41 h GLN 131 Ca 0.03 -0.27 -0.01 0.00 -1.45 0.00 0.00 58.65 56.95 1j41 h GLN 131 Cb 0.39 -0.11 -0.03 0.00 -0.05 0.00 0.00 27.48 27.67 1j41 h GLN 131 CO 0.02 0.94 0.35 0.87 -0.95 0.00 0.00 178.83 180.06 1j41 h LYS 132 N 0.91 0.86 0.23 1.46 1.57 -0.90 -1.60 116.57 119.11 1j41 h LYS 132 Ca 0.18 -0.10 -0.01 0.00 -1.87 0.00 0.00 60.65 58.85 1j41 h LYS 132 Cb 0.46 -0.17 -0.00 0.00 0.08 0.00 0.00 32.23 32.60 1j41 h LYS 132 CO 0.02 0.65 -0.13 0.28 -0.57 0.00 0.00 179.45 179.70 1j41 h VAL 133 N 0.84 0.73 -0.09 0.50 2.07 -0.98 -0.73 116.25 118.60 1j41 h VAL 133 Ca 0.22 0.00 -0.10 0.00 0.82 0.00 0.00 66.70 67.64 1j41 h VAL 133 Cb 0.03 0.73 -0.01 0.00 -1.52 0.00 0.00 31.29 30.52 1j41 h VAL 133 CO -0.04 0.00 -0.41 -0.37 0.02 0.00 0.00 177.57 176.77 1j41 h VAL 134 N -0.34 1.31 -0.49 2.57 -1.51 -0.82 0.64 116.25 117.61 1j41 h VAL 134 Ca -0.03 -1.50 -0.06 0.00 -1.23 0.00 0.00 66.70 63.88 1j41 h VAL 134 Cb 0.27 1.69 -0.02 0.00 -2.13 0.00 0.00 31.29 31.11 1j41 h VAL 134 CO 0.03 0.45 0.08 0.00 -1.23 0.00 0.00 177.57 176.90 1j41 h ALA 135 N 1.41 0.65 -0.64 5.19 0.00 -1.23 -0.53 119.26 124.11 1j41 h ALA 135 Ca 0.02 -0.23 -0.07 0.00 0.00 0.00 0.00 54.91 54.63 1j41 h ALA 135 Cb 0.80 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.38 1j41 h ALA 135 CO 0.06 0.38 0.14 0.78 0.00 0.00 0.00 179.25 180.61 1j41 h GLY 136 N 0.68 1.11 0.91 0.00 0.00 -0.50 -0.23 103.07 105.05 1j41 h GLY 136 Ca 0.15 -0.71 -0.04 0.00 0.00 0.00 0.00 47.33 46.73 1j41 h GLY 136 CO 0.01 0.66 0.05 -2.08 0.00 0.00 0.00 176.54 175.18 1j41 h VAL 137 N 0.95 1.24 -0.73 4.60 2.07 -0.79 -0.32 116.25 123.27 1j41 h VAL 137 Ca 0.20 -0.84 -0.06 0.00 0.82 0.00 0.00 66.70 66.82 1j41 h VAL 137 Cb 0.38 1.11 -0.03 0.00 -1.52 0.00 0.00 31.29 31.23 1j41 h VAL 137 CO 0.00 0.28 0.23 0.00 0.02 0.00 0.00 177.57 178.11 1j41 h ALA 138 N 0.90 0.96 -0.61 1.67 0.00 -0.95 0.66 119.26 121.88 1j41 h ALA 138 Ca 0.11 -0.22 -0.10 0.00 0.00 0.00 0.00 54.91 54.70 1j41 h ALA 138 Cb 0.36 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 1j41 h ALA 138 CO 0.01 0.64 0.01 -0.91 0.00 0.00 0.00 179.25 178.99 1j41 h ASN 139 N 1.08 1.06 -0.38 0.00 -0.26 -0.95 -1.39 115.58 114.74 1j41 h ASN 139 Ca 0.24 -0.30 -0.02 0.00 -0.56 0.00 0.00 56.30 55.65 1j41 h ASN 139 Cb 0.30 -0.28 -0.02 0.00 -1.06 0.00 0.00 38.32 37.26 1j41 h ASN 139 CO -0.01 1.10 0.16 0.00 -1.06 0.00 0.00 177.43 177.62 1j41 h ALA 140 N 0.99 0.49 0.00 -0.83 0.00 -0.65 -2.25 119.26 117.01 1j41 h ALA 140 Ca 0.17 -0.13 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 1j41 h ALA 140 Cb 0.56 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.20 1j41 h ALA 140 CO 0.03 0.08 -0.15 -0.07 0.00 0.00 0.00 179.25 179.14 1j41 h LEU 141 N 0.47 0.00 0.00 0.00 3.38 -0.69 -2.24 115.31 116.23 1j41 h LEU 141 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1j41 h LEU 141 Cb 0.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.92 1j41 h LEU 141 CO -0.01 0.15 -0.22 0.00 0.09 0.00 0.00 178.44 178.44 1j41 h ALA 142 N 1.85 0.86 0.00 1.53 0.00 -0.93 -3.40 119.26 119.17 1j41 h ALA 142 Ca -0.00 0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.83 1j41 h ALA 142 Cb 0.37 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1j41 h ALA 142 CO 0.02 0.00 -0.35 1.25 0.00 0.00 0.00 179.25 180.17 1j41 h HIS 143 N 0.00 0.00 -0.68 0.00 6.17 -0.81 -2.66 115.15 117.18 1j41 h HIS 143 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.08 1j41 h HIS 143 Cb 0.78 0.00 0.00 0.00 2.52 0.00 0.00 27.41 30.71 1j41 h HIS 143 CO 0.00 0.35 0.00 1.63 0.71 0.00 0.00 177.93 180.62 1j41 n LYS 144 N -3.92 2.60 -2.12 5.26 4.76 -1.26 -4.95 118.16 118.53 1j41 n LYS 144 Ca -0.02 -2.45 -0.36 0.00 -2.87 0.00 0.00 58.31 52.61 1j41 n LYS 144 Cb 0.41 -1.54 0.01 0.00 -1.84 0.00 0.00 35.03 32.08 1j41 n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1j41 s TYR 145 N -1.11 2.60 0.00 2.13 1.51 -1.00 -4.70 117.35 116.78 1j41 s TYR 145 Ca 0.46 1.51 0.00 0.00 -1.01 0.00 0.00 57.07 58.02 1j41 s TYR 145 Cb 0.24 -3.45 0.00 0.00 -0.11 0.00 0.00 41.96 38.64 1j41 s TYR 145 CO 0.31 -1.93 0.00 -2.39 -1.11 0.00 0.00 175.55 170.43