#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a4f s HIS 2 N 0.00 3.64 -0.18 6.34 -0.00 -1.26 -5.07 115.29 118.77 1a4f s HIS 2 Ca 0.00 1.03 -0.04 0.00 -0.00 0.00 0.00 55.06 56.05 1a4f s HIS 2 Cb 0.00 -2.49 -0.02 0.00 -0.00 0.00 0.00 32.58 30.07 1a4f s HIS 2 CO 0.00 0.39 -0.03 -1.58 -0.00 0.00 0.00 174.74 173.52 1a4f s TRP 3 N -0.22 3.01 0.90 0.38 0.52 -1.26 -5.10 118.94 117.16 1a4f s TRP 3 Ca 0.27 -0.46 -0.11 0.00 0.02 0.00 0.00 56.10 55.82 1a4f s TRP 3 Cb -0.17 -2.02 0.13 0.00 -1.15 0.00 0.00 33.47 30.26 1a4f s TRP 3 CO 0.14 -0.19 1.09 -1.54 0.02 0.00 0.00 176.95 176.47 1a4f s SER 4 N 0.76 3.37 0.41 2.95 1.04 -1.26 -4.89 113.70 116.09 1a4f s SER 4 Ca -0.01 1.70 0.23 0.00 0.48 0.00 0.00 55.95 58.34 1a4f s SER 4 Cb -0.14 -2.34 0.71 0.00 0.10 0.00 0.00 66.02 64.35 1a4f s SER 4 CO 0.02 -2.73 1.73 0.00 0.98 0.00 0.00 173.24 173.24 1a4f h ALA 5 N -1.61 0.94 0.00 5.32 0.00 -2.00 -2.85 119.26 119.06 1a4f h ALA 5 Ca -0.48 -0.22 -0.06 0.00 0.00 0.00 0.00 54.91 54.14 1a4f h ALA 5 Cb 1.27 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.01 1a4f h ALA 5 CO 0.51 0.30 -0.31 1.05 0.00 0.00 0.00 179.25 180.81 1a4f h GLU 6 N 0.00 0.00 -0.01 0.00 9.09 -1.99 -2.38 114.58 119.29 1a4f h GLU 6 Ca -0.00 0.00 -0.01 0.00 0.05 0.00 0.00 59.36 59.40 1a4f h GLU 6 Cb 0.89 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.99 1a4f h GLU 6 CO 0.03 0.31 -0.03 0.93 0.05 0.00 0.00 179.01 180.30 1a4f h GLU 7 N 0.00 0.03 -0.24 1.06 5.08 -1.90 -1.37 114.58 117.24 1a4f h GLU 7 Ca -0.00 -0.02 0.06 0.00 -1.00 0.00 0.00 59.36 58.39 1a4f h GLU 7 Cb 1.03 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.27 1a4f h GLU 7 CO 0.04 0.64 0.17 0.87 -1.00 0.00 0.00 179.01 179.73 1a4f h LYS 8 N -0.56 0.07 -0.00 2.33 1.57 -1.51 0.13 116.57 118.60 1a4f h LYS 8 Ca -0.00 -0.00 -0.24 0.00 -1.87 0.00 0.00 60.65 58.54 1a4f h LYS 8 Cb 0.64 -0.02 0.02 0.00 0.08 0.00 0.00 32.23 32.95 1a4f h LYS 8 CO 0.01 0.05 -0.93 0.37 -0.57 0.00 0.00 179.45 178.37 1a4f h GLN 9 N 0.07 0.64 -0.15 3.15 4.15 -1.09 -2.21 115.11 119.67 1a4f h GLN 9 Ca 0.11 -0.68 -0.12 0.00 0.77 0.00 0.00 58.65 58.73 1a4f h GLN 9 Cb 0.35 0.19 -0.01 0.00 0.21 0.00 0.00 27.48 28.22 1a4f h GLN 9 CO -0.01 1.28 -0.42 -0.07 -1.93 0.00 0.00 178.83 177.67 1a4f h LEU 10 N 0.28 0.38 0.23 -2.39 3.38 -0.29 0.22 115.31 117.11 1a4f h LEU 10 Ca -0.12 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.68 1a4f h LEU 10 Cb 1.60 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 42.25 1a4f h LEU 10 CO 0.18 0.76 -0.11 0.40 0.09 0.00 0.00 178.44 179.76 1a4f h ILE 11 N 0.29 0.63 -0.74 1.22 2.04 -1.05 -3.18 117.51 116.72 1a4f h ILE 11 Ca 0.02 -0.95 -0.04 0.00 1.00 0.00 0.00 64.86 64.89 1a4f h ILE 11 Cb 0.87 1.05 -0.03 0.00 -0.74 0.00 0.00 36.82 37.97 1a4f h ILE 11 CO 0.07 0.16 0.32 0.74 0.00 0.00 0.00 178.15 179.44 1a4f h THR 12 N -0.92 1.24 0.70 -0.27 2.02 -1.38 -1.90 112.91 112.41 1a4f h THR 12 Ca -0.03 -0.74 -0.03 0.00 0.77 0.00 0.00 66.41 66.38 1a4f h THR 12 Cb 0.50 0.34 0.00 0.00 -1.74 0.00 0.00 68.15 67.24 1a4f h THR 12 CO 0.05 0.30 -0.38 1.23 0.37 0.00 0.00 175.52 177.09 1a4f h GLY 13 N 1.11 -1.07 0.47 2.16 0.00 -1.09 -3.06 103.07 101.59 1a4f h GLY 13 Ca 0.25 0.42 0.04 0.00 0.00 0.00 0.00 47.33 48.05 1a4f h GLY 13 CO -0.03 -0.38 -0.13 -2.00 0.00 0.00 0.00 176.54 174.01 1a4f h LEU 14 N -1.00 -0.40 -1.69 3.11 7.12 -1.52 -3.07 115.31 117.86 1a4f h LEU 14 Ca -0.09 0.08 0.15 0.00 0.13 0.00 0.00 57.88 58.15 1a4f h LEU 14 Cb 0.79 0.21 -0.04 0.00 -0.53 0.00 0.00 40.66 41.09 1a4f h LEU 14 CO 0.12 -0.16 0.47 -0.25 -0.13 0.00 0.00 178.44 178.48 1a4f h TRP 15 N -0.13 0.36 0.00 1.25 2.91 -1.35 -0.50 115.95 118.49 1a4f h TRP 15 Ca 0.10 0.01 -0.02 0.00 1.13 0.00 0.00 58.89 60.11 1a4f h TRP 15 Cb 0.28 -0.11 -0.00 0.00 -0.51 0.00 0.00 29.16 28.82 1a4f h TRP 15 CO -0.27 0.14 -0.10 0.78 -1.03 0.00 0.00 178.44 177.97 1a4f h GLY 16 N 0.31 0.00 -1.02 2.65 0.00 -1.43 -2.74 103.07 100.85 1a4f h GLY 16 Ca 0.33 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.66 1a4f h GLY 16 CO -0.09 0.00 -0.12 0.28 0.00 0.00 0.00 176.54 176.62 1a4f n LYS 17 N -3.32 1.73 -2.35 4.80 4.01 -0.20 -4.98 118.16 117.86 1a4f n LYS 17 Ca -0.00 -1.28 -0.41 0.00 -0.51 0.00 0.00 58.31 56.10 1a4f n LYS 17 Cb 0.30 -1.47 -0.03 0.00 -0.51 0.00 0.00 35.03 33.32 1a4f n LYS 17 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 1a4f s VAL 18 N -2.15 3.60 -0.62 -0.18 1.01 -1.03 -5.00 120.40 116.03 1a4f s VAL 18 Ca 0.29 1.27 -0.23 0.00 0.00 0.00 0.00 61.98 63.31 1a4f s VAL 18 Cb 0.20 -3.82 0.06 0.00 0.00 0.00 0.00 36.38 32.82 1a4f s VAL 18 CO 0.39 0.17 0.95 0.21 0.00 0.00 0.00 175.10 176.81 1a4f s ASN 19 N 0.46 6.23 0.29 3.32 3.84 -1.26 -4.91 114.94 122.91 1a4f s ASN 19 Ca 0.56 -0.77 -0.02 0.00 0.21 0.00 0.00 52.86 52.84 1a4f s ASN 19 Cb -0.33 -2.42 0.44 0.00 -0.55 0.00 0.00 41.25 38.39 1a4f s ASN 19 CO 0.34 -1.36 1.93 -0.37 -2.79 0.00 0.00 177.10 174.85 1a4f h VAL 20 N 5.98 1.15 0.02 -5.21 -1.51 -1.95 -1.14 116.25 113.59 1a4f h VAL 20 Ca -0.28 -0.39 -0.00 0.00 -1.23 0.00 0.00 66.70 64.80 1a4f h VAL 20 Cb 1.07 -0.08 0.00 0.00 -2.13 0.00 0.00 31.29 30.15 1a4f h VAL 20 CO 1.14 0.21 -0.01 0.00 -1.23 0.00 0.00 177.57 177.68 1a4f h ALA 21 N 1.47 -0.03 -0.09 5.19 0.00 -1.91 0.16 119.26 124.05 1a4f h ALA 21 Ca 0.36 -0.12 -0.20 0.00 0.00 0.00 0.00 54.91 54.96 1a4f h ALA 21 Cb 0.03 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 17.84 1a4f h ALA 21 CO -0.11 -0.40 -0.76 -0.44 0.00 0.00 0.00 179.25 177.54 1a4f h ASP 22 N -0.26 0.60 0.02 0.00 3.32 -1.93 -1.17 116.42 117.00 1a4f h ASP 22 Ca -0.00 -0.40 -0.07 0.00 0.02 0.00 0.00 57.03 56.58 1a4f h ASP 22 Cb 0.24 -0.18 0.01 0.00 0.22 0.00 0.00 39.33 39.62 1a4f h ASP 22 CO 0.00 1.15 -0.29 0.00 -1.72 0.00 0.00 179.24 178.39 1a4f h GLY 24 N -0.54 1.03 1.00 0.00 0.00 -0.75 0.12 103.07 103.93 1a4f h GLY 24 Ca -0.04 -0.44 -0.07 0.00 0.00 0.00 0.00 47.33 46.78 1a4f h GLY 24 CO 0.06 0.42 0.03 0.00 0.00 0.00 0.00 176.54 177.05 1a4f h ALA 25 N 1.22 0.66 -0.38 3.60 0.00 -1.25 -1.27 119.26 121.84 1a4f h ALA 25 Ca 0.25 -0.27 -0.04 0.00 0.00 0.00 0.00 54.91 54.85 1a4f h ALA 25 Cb -0.02 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1a4f h ALA 25 CO -0.05 0.44 0.07 0.93 0.00 0.00 0.00 179.25 180.64 1a4f h GLU 26 N 0.71 0.62 -0.38 0.00 4.39 -0.91 -2.36 114.58 116.65 1a4f h GLU 26 Ca 0.14 -0.16 -0.03 0.00 0.34 0.00 0.00 59.36 59.65 1a4f h GLU 26 Cb 0.47 -0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 29.03 1a4f h GLU 26 CO 0.02 0.67 0.10 0.00 -1.16 0.00 0.00 179.01 178.65 1a4f h ALA 27 N 0.92 0.49 -0.39 3.43 0.00 -0.58 -1.68 119.26 121.45 1a4f h ALA 27 Ca 0.11 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 1a4f h ALA 27 Cb 0.35 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1a4f h ALA 27 CO 0.01 0.15 0.20 1.25 0.00 0.00 0.00 179.25 180.86 1a4f h LEU 28 N 0.46 0.51 -0.67 0.00 5.85 -1.23 -1.57 115.31 118.66 1a4f h LEU 28 Ca 0.12 -0.12 0.05 0.00 0.84 0.00 0.00 57.88 58.77 1a4f h LEU 28 Cb 0.28 -0.13 -0.05 0.00 0.37 0.00 0.00 40.66 41.13 1a4f h LEU 28 CO -0.00 0.48 0.40 0.00 -0.34 0.00 0.00 178.44 178.98 1a4f h ALA 29 N 1.05 0.89 -0.31 1.25 0.00 -1.36 -1.90 119.26 118.87 1a4f h ALA 29 Ca 0.14 -0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.95 1a4f h ALA 29 Cb 0.10 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 1a4f h ALA 29 CO -0.02 0.12 -0.19 0.00 0.00 0.00 0.00 179.25 179.16 1a4f h ARG 30 N 0.75 0.58 -0.59 0.00 3.08 -1.15 -2.51 114.38 114.55 1a4f h ARG 30 Ca 0.29 -0.20 0.04 0.00 0.07 0.00 0.00 59.98 60.18 1a4f h ARG 30 Cb 0.11 -0.04 -0.05 0.00 0.08 0.00 0.00 29.97 30.07 1a4f h ARG 30 CO -0.15 0.74 0.33 1.25 -1.07 0.00 0.00 179.97 181.07 1a4f h LEU 31 N 0.52 0.51 -1.05 3.04 5.85 -0.51 -0.39 115.31 123.29 1a4f h LEU 31 Ca 0.08 0.02 -0.05 0.00 0.84 0.00 0.00 57.88 58.77 1a4f h LEU 31 Cb 0.62 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.56 1a4f h LEU 31 CO 0.04 0.35 -0.26 -0.07 -0.34 0.00 0.00 178.44 178.16 1a4f h LEU 32 N 0.64 0.00 0.11 2.25 3.38 -1.34 -2.45 115.31 117.90 1a4f h LEU 32 Ca 0.25 0.00 -0.35 0.00 0.09 0.00 0.00 57.88 57.88 1a4f h LEU 32 Cb 0.11 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.84 1a4f h LEU 32 CO -0.14 0.26 -1.89 0.40 0.09 0.00 0.00 178.44 177.16 1a4f h ILE 33 N 0.00 0.73 0.16 1.22 2.04 -1.13 -3.31 117.51 117.22 1a4f h ILE 33 Ca -0.00 -2.46 -0.25 0.00 1.00 0.00 0.00 64.86 63.15 1a4f h ILE 33 Cb 0.79 2.53 0.03 0.00 -0.74 0.00 0.00 36.82 39.43 1a4f h ILE 33 CO 0.03 0.81 -1.07 0.58 0.00 0.00 0.00 178.15 178.51 1a4f h VAL 34 N 0.06 1.40 -2.76 1.67 2.07 -1.17 -3.38 116.25 114.14 1a4f h VAL 34 Ca -0.38 -2.53 -0.65 0.00 0.82 0.00 0.00 66.70 63.97 1a4f h VAL 34 Cb 2.04 3.01 -0.39 0.00 -1.52 0.00 0.00 31.29 34.43 1a4f h VAL 34 CO 0.10 0.74 -0.35 -1.22 0.02 0.00 0.00 177.57 176.86 1a4f n TYR 35 N -3.96 3.53 0.22 1.57 4.01 -0.92 -5.00 117.16 116.62 1a4f n TYR 35 Ca -0.14 -4.05 0.11 0.00 -0.16 0.00 0.00 57.90 53.65 1a4f n TYR 35 Cb 0.92 -0.76 0.57 0.00 -0.31 0.00 0.00 39.34 39.75 1a4f n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1a4f h PRO 36 N 5.02 0.00 0.00 -0.72 0.13 -1.76 -2.32 132.00 132.36 1a4f h PRO 36 Ca 0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 1a4f h PRO 36 Cb 0.71 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.84 1a4f h PRO 36 CO 0.85 0.00 0.00 -2.67 -0.23 0.00 0.00 178.00 175.95 1a4f n TRP 37 N -2.37 0.78 0.34 1.56 2.14 -1.26 -2.56 117.44 116.07 1a4f n TRP 37 Ca -0.01 0.25 0.14 0.00 2.07 0.00 0.00 57.50 59.95 1a4f n TRP 37 Cb 0.28 -0.91 0.59 0.00 -0.81 0.00 0.00 31.31 30.47 1a4f n TRP 37 CO 0.00 0.00 0.00 1.79 2.07 0.00 0.00 177.69 181.55 1a4f h THR 38 N 0.00 0.00 0.00 -1.67 1.35 -1.73 -2.95 112.91 107.90 1a4f h THR 38 Ca 0.00 -0.30 -0.00 0.00 -0.55 0.00 0.00 66.41 65.56 1a4f h THR 38 Cb 0.60 1.11 -0.00 0.00 -1.73 0.00 0.00 68.15 68.14 1a4f h THR 38 CO 0.00 0.00 -0.02 1.56 -0.25 0.00 0.00 175.52 176.81 1a4f h GLN 39 N 0.00 0.00 -0.67 4.72 4.20 -1.72 -2.57 115.11 119.06 1a4f h GLN 39 Ca 0.00 0.00 0.01 0.00 0.06 0.00 0.00 58.65 58.72 1a4f h GLN 39 Cb 0.37 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.12 1a4f h GLN 39 CO 0.00 0.02 0.44 -0.09 -0.67 0.00 0.00 178.83 178.53 1a4f h ARG 40 N 0.00 0.86 0.00 1.46 2.43 -1.75 -2.42 114.38 114.96 1a4f h ARG 40 Ca -0.00 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.12 1a4f h ARG 40 Cb 0.15 -0.20 0.00 0.00 -0.42 0.00 0.00 29.97 29.51 1a4f h ARG 40 CO 0.00 0.57 0.00 0.74 -1.51 0.00 0.00 179.97 179.77 1a4f h PHE 41 N 0.89 0.00 -0.82 2.20 0.04 -1.69 -3.33 116.94 114.23 1a4f h PHE 41 Ca 0.25 0.00 -0.58 0.00 2.80 0.00 0.00 57.97 60.44 1a4f h PHE 41 Cb -0.07 0.00 -0.40 0.00 2.20 0.00 0.00 35.95 37.68 1a4f h PHE 41 CO -0.00 0.00 -0.41 1.19 -0.60 0.00 0.00 178.31 178.49 1a4f n PHE 42 N -2.43 2.87 0.11 -0.55 3.72 -0.91 -4.73 117.46 115.53 1a4f n PHE 42 Ca 0.05 -2.42 0.02 0.00 -0.05 0.00 0.00 57.45 55.05 1a4f n PHE 42 Cb 0.45 -0.61 0.36 0.00 -0.94 0.00 0.00 39.48 38.74 1a4f n PHE 42 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 176.76 177.37 1a4f h SER 43 N 2.14 0.24 0.30 4.37 4.64 -1.67 -2.58 113.55 121.00 1a4f h SER 43 Ca 0.43 -0.06 0.00 0.00 -0.47 0.00 0.00 61.79 61.69 1a4f h SER 43 Cb 1.36 -0.06 0.00 0.00 -0.31 0.00 0.00 62.40 63.38 1a4f h SER 43 CO 0.96 0.43 0.00 -1.54 -0.87 0.00 0.00 176.83 175.81 1a4f n SER 44 N -4.24 0.00 -0.14 4.97 3.41 -1.26 -3.52 113.62 112.83 1a4f n SER 44 Ca -0.01 0.01 0.13 0.00 -0.26 0.00 0.00 58.87 58.75 1a4f n SER 44 Cb 0.29 -0.27 0.40 0.00 -0.26 0.00 0.00 64.21 64.38 1a4f n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1a4f n PHE 45 N -1.27 0.00 0.00 7.33 3.01 -0.97 -5.04 117.46 120.52 1a4f n PHE 45 Ca 0.08 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.54 1a4f n PHE 45 Cb 0.13 -0.19 0.00 0.00 -0.01 0.00 0.00 39.48 39.41 1a4f n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1a4f n GLY 46 N 1.38 1.90 3.61 1.37 0.00 -1.23 -4.73 105.19 107.49 1a4f n GLY 46 Ca 0.11 -0.45 -0.43 0.00 0.00 0.00 0.00 46.02 45.24 1a4f n GLY 46 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1a4f s ASN 47 N -4.00 6.65 -0.27 1.61 2.47 -1.26 -4.85 114.94 115.29 1a4f s ASN 47 Ca 0.00 0.66 0.21 0.00 0.42 0.00 0.00 52.86 54.14 1a4f s ASN 47 Cb 0.00 -2.55 0.50 0.00 -1.45 0.00 0.00 41.25 37.75 1a4f s ASN 47 CO 0.00 -1.20 1.11 0.18 -3.72 0.00 0.00 177.10 173.46 1a4f n LEU 48 N 7.78 1.96 0.07 3.21 4.77 -1.26 -4.52 117.00 129.00 1a4f n LEU 48 Ca 0.13 -3.29 -0.08 0.00 -0.03 0.00 0.00 56.01 52.74 1a4f n LEU 48 Cb 0.48 0.38 -0.11 0.00 -2.33 0.00 0.00 43.42 41.84 1a4f n LEU 48 CO 0.69 1.20 0.14 0.77 -1.33 0.00 0.00 177.39 178.86 1a4f h SER 49 N 2.60 0.04 -5.30 -1.43 4.64 -1.89 -3.47 113.55 108.73 1a4f h SER 49 Ca -0.08 -0.04 -0.12 0.00 -0.47 0.00 0.00 61.79 61.08 1a4f h SER 49 Cb 1.29 -0.01 -0.13 0.00 -0.31 0.00 0.00 62.40 63.23 1a4f h SER 49 CO 0.28 1.02 -0.42 -0.94 -0.87 0.00 0.00 176.83 175.90 1a4f s SER 50 N -6.75 0.13 0.28 4.97 1.04 -1.26 -4.98 113.70 107.12 1a4f s SER 50 Ca 0.01 -0.94 -0.01 0.00 0.48 0.00 0.00 55.95 55.48 1a4f s SER 50 Cb 0.10 0.39 0.40 0.00 0.10 0.00 0.00 66.02 67.00 1a4f s SER 50 CO 0.82 -0.83 1.83 1.55 0.98 0.00 0.00 173.24 177.59 1a4f h PRO 51 N 2.66 0.84 -0.32 4.02 0.13 -1.97 1.95 132.00 139.31 1a4f h PRO 51 Ca -0.33 -0.17 -0.13 0.00 -0.87 0.00 0.00 66.00 64.50 1a4f h PRO 51 Cb 1.22 -0.13 -0.01 0.00 0.13 0.00 0.00 31.00 32.21 1a4f h PRO 51 CO 0.52 0.75 -0.34 1.15 -0.23 0.00 0.00 178.00 179.85 1a4f h THR 52 N 0.82 1.28 0.00 1.56 2.02 -1.99 0.47 112.91 117.06 1a4f h THR 52 Ca 0.18 -1.49 -0.10 0.00 0.77 0.00 0.00 66.41 65.77 1a4f h THR 52 Cb 0.28 1.41 -0.01 0.00 -1.74 0.00 0.00 68.15 68.08 1a4f h THR 52 CO -0.00 0.48 -0.47 0.00 0.37 0.00 0.00 175.52 175.90 1a4f h ALA 53 N 1.03 0.89 -0.14 6.16 0.00 -1.71 -3.02 119.26 122.47 1a4f h ALA 53 Ca 0.06 -0.43 -0.22 0.00 0.00 0.00 0.00 54.91 54.33 1a4f h ALA 53 Cb 0.86 -0.07 0.01 0.00 0.00 0.00 0.00 17.79 18.59 1a4f h ALA 53 CO 0.07 0.58 -0.77 0.82 0.00 0.00 0.00 179.25 179.96 1a4f h ILE 54 N 0.00 1.29 -0.49 0.00 2.04 0.43 -2.90 117.51 117.88 1a4f h ILE 54 Ca -0.00 -2.00 0.03 0.00 1.00 0.00 0.00 64.86 63.88 1a4f h ILE 54 Cb 1.06 2.00 -0.03 0.00 -0.74 0.00 0.00 36.82 39.12 1a4f h ILE 54 CO 0.06 0.63 0.33 -0.07 0.00 0.00 0.00 178.15 179.10 1a4f h LEU 55 N 0.50 0.48 -2.92 1.44 4.07 -0.07 -3.11 115.31 115.70 1a4f h LEU 55 Ca -0.05 -0.01 0.00 0.00 0.08 0.00 0.00 57.88 57.90 1a4f h LEU 55 Cb 1.39 -0.11 0.00 0.00 1.08 0.00 0.00 40.66 43.02 1a4f h LEU 55 CO 0.16 0.34 0.00 0.61 -1.08 0.00 0.00 178.44 178.46 1a4f n GLY 56 N -1.48 2.83 3.70 0.83 0.00 -1.15 -4.90 105.19 105.03 1a4f n GLY 56 Ca 0.05 -0.57 -0.42 0.00 0.00 0.00 0.00 46.02 45.08 1a4f n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1a4f s ASN 57 N -1.08 7.06 0.35 1.61 3.04 -1.09 -4.88 114.94 119.95 1a4f s ASN 57 Ca 0.33 1.95 0.27 0.00 0.04 0.00 0.00 52.86 55.45 1a4f s ASN 57 Cb 0.19 -2.57 0.99 0.00 -1.54 0.00 0.00 41.25 38.32 1a4f s ASN 57 CO 0.20 -0.52 1.79 -0.65 -3.04 0.00 0.00 177.10 174.88 1a4f h PRO 58 N 7.07 0.00 0.00 0.43 0.11 -1.91 -2.77 132.00 134.92 1a4f h PRO 58 Ca -0.39 0.00 -0.24 0.00 0.11 0.00 0.00 66.00 65.48 1a4f h PRO 58 Cb 1.20 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.27 1a4f h PRO 58 CO 0.84 0.00 -1.47 0.52 -0.21 0.00 0.00 178.00 177.68 1a4f h MET 59 N 0.00 0.00 -0.77 1.05 2.86 -1.89 -1.75 114.93 114.43 1a4f h MET 59 Ca 0.00 0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.59 1a4f h MET 59 Cb 0.54 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.17 1a4f h MET 59 CO 0.00 0.51 0.29 0.28 1.06 0.00 0.00 176.91 179.04 1a4f h VAL 60 N 0.00 1.26 -0.07 -2.22 2.07 -1.83 -1.58 116.25 113.88 1a4f h VAL 60 Ca -0.20 -0.85 -0.01 0.00 0.82 0.00 0.00 66.70 66.45 1a4f h VAL 60 Cb 1.83 0.36 -0.00 0.00 -1.52 0.00 0.00 31.29 31.97 1a4f h VAL 60 CO 0.08 0.34 -0.01 0.03 0.02 0.00 0.00 177.57 178.03 1a4f h ARG 61 N 1.13 0.13 -0.49 1.57 3.08 -1.52 0.95 114.38 119.24 1a4f h ARG 61 Ca 0.26 -0.05 0.03 0.00 0.07 0.00 0.00 59.98 60.28 1a4f h ARG 61 Cb 0.25 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.26 1a4f h ARG 61 CO -0.02 0.44 0.28 0.00 -1.07 0.00 0.00 179.97 179.60 1a4f h ALA 62 N 0.69 0.62 -0.62 0.04 0.00 -1.24 -1.75 119.26 117.00 1a4f h ALA 62 Ca 0.02 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.83 1a4f h ALA 62 Cb 0.38 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 1a4f h ALA 62 CO 0.01 -0.03 0.03 1.25 0.00 0.00 0.00 179.25 180.51 1a4f h HIS 63 N 0.57 1.17 -0.54 0.00 -0.00 -1.20 -2.77 115.15 112.37 1a4f h HIS 63 Ca 0.20 -0.19 0.06 0.00 -0.00 0.00 0.00 60.37 60.43 1a4f h HIS 63 Cb 0.03 -0.31 -0.05 0.00 -0.00 0.00 0.00 27.41 27.08 1a4f h HIS 63 CO -0.07 1.01 0.26 0.78 -0.00 0.00 0.00 177.93 179.91 1a4f h GLY 64 N 1.01 0.75 0.18 5.26 0.00 -0.24 0.46 103.07 110.48 1a4f h GLY 64 Ca 0.18 -0.17 0.11 0.00 0.00 0.00 0.00 47.33 47.46 1a4f h GLY 64 CO 0.03 0.09 0.12 1.70 0.00 0.00 0.00 176.54 178.47 1a4f h LYS 65 N 0.49 0.24 -0.38 4.80 3.64 -1.06 -2.22 116.57 122.08 1a4f h LYS 65 Ca 0.24 -0.01 -0.05 0.00 -1.27 0.00 0.00 60.65 59.56 1a4f h LYS 65 Cb 0.19 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.94 1a4f h LYS 65 CO -0.19 0.16 0.04 0.87 -2.27 0.00 0.00 179.45 178.06 1a4f h LYS 66 N 0.25 0.65 -0.30 1.90 1.57 -1.07 -2.05 116.57 117.52 1a4f h LYS 66 Ca 0.31 -0.19 -0.02 0.00 -1.87 0.00 0.00 60.65 58.88 1a4f h LYS 66 Cb 0.47 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.69 1a4f h LYS 66 CO -0.41 0.72 0.11 0.28 -0.57 0.00 0.00 179.45 179.58 1a4f h VAL 67 N 0.48 1.19 0.00 0.50 2.07 -0.53 -2.91 116.25 117.05 1a4f h VAL 67 Ca 0.11 -0.60 -0.03 0.00 0.82 0.00 0.00 66.70 67.00 1a4f h VAL 67 Cb 0.41 1.03 -0.00 0.00 -1.52 0.00 0.00 31.29 31.20 1a4f h VAL 67 CO 0.01 0.20 -0.15 -0.07 0.02 0.00 0.00 177.57 177.58 1a4f h LEU 68 N 0.33 0.00 -0.94 2.57 3.38 -1.30 -1.57 115.31 117.78 1a4f h LEU 68 Ca 0.10 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.99 1a4f h LEU 68 Cb 0.22 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.95 1a4f h LEU 68 CO -0.01 0.15 -0.09 0.74 0.09 0.00 0.00 178.44 179.33 1a4f h THR 69 N 0.00 1.24 -0.58 0.22 2.02 -1.18 -2.25 112.91 112.39 1a4f h THR 69 Ca -0.00 -1.07 -0.08 0.00 0.77 0.00 0.00 66.41 66.03 1a4f h THR 69 Cb 0.34 1.04 -0.02 0.00 -1.74 0.00 0.00 68.15 67.77 1a4f h THR 69 CO 0.02 0.36 0.06 -1.28 0.37 0.00 0.00 175.52 175.05 1a4f h SER 70 N 0.63 0.91 -0.12 4.18 0.87 -1.16 -1.83 113.55 117.02 1a4f h SER 70 Ca 0.11 -0.22 -0.01 0.00 -1.23 0.00 0.00 61.79 60.45 1a4f h SER 70 Cb 0.52 -0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 62.23 1a4f h SER 70 CO 0.03 0.94 0.06 -0.26 -0.53 0.00 0.00 176.83 177.07 1a4f h PHE 71 N 0.89 0.21 -0.15 2.24 0.04 -1.17 -2.12 116.94 116.87 1a4f h PHE 71 Ca 0.18 -0.00 -0.14 0.00 2.80 0.00 0.00 57.97 60.80 1a4f h PHE 71 Cb 0.44 -0.07 -0.01 0.00 2.20 0.00 0.00 35.95 38.51 1a4f h PHE 71 CO 0.03 0.17 -0.51 0.78 -0.60 0.00 0.00 178.31 178.19 1a4f h GLY 72 N 0.33 0.46 1.55 -1.45 0.00 -1.12 -0.64 103.07 102.20 1a4f h GLY 72 Ca 0.06 -0.51 -0.15 0.00 0.00 0.00 0.00 47.33 46.72 1a4f h GLY 72 CO -0.01 0.46 -0.55 -0.55 0.00 0.00 0.00 176.54 175.89 1a4f h ASP 73 N 0.33 0.52 -0.36 0.19 3.32 -1.15 -1.15 116.42 118.12 1a4f h ASP 73 Ca 0.01 -0.28 -0.07 0.00 0.02 0.00 0.00 57.03 56.71 1a4f h ASP 73 Cb 1.01 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 40.39 1a4f h ASP 73 CO 0.09 0.96 -0.05 0.00 -1.72 0.00 0.00 179.24 178.52 1a4f h ALA 74 N 1.05 0.50 -0.42 3.45 0.00 -0.68 -2.57 119.26 120.59 1a4f h ALA 74 Ca 0.01 -0.28 0.04 0.00 0.00 0.00 0.00 54.91 54.68 1a4f h ALA 74 Cb 1.07 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.71 1a4f h ALA 74 CO 0.10 0.32 0.28 0.28 0.00 0.00 0.00 179.25 180.23 1a4f h VAL 75 N 0.48 1.00 0.08 0.00 2.07 -0.58 -2.50 116.25 116.80 1a4f h VAL 75 Ca 0.10 -0.13 -0.25 0.00 0.82 0.00 0.00 66.70 67.23 1a4f h VAL 75 Cb 0.55 0.57 -0.01 0.00 -1.52 0.00 0.00 31.29 30.88 1a4f h VAL 75 CO 0.03 0.07 -1.14 0.11 0.02 0.00 0.00 177.57 176.66 1a4f h LYS 76 N 0.39 0.17 -1.91 1.57 1.79 -1.15 -3.36 116.57 114.07 1a4f h LYS 76 Ca 0.17 -0.28 -0.61 0.00 -2.18 0.00 0.00 60.65 57.75 1a4f h LYS 76 Cb 0.20 0.11 -0.41 0.00 -1.58 0.00 0.00 32.23 30.55 1a4f h LYS 76 CO -0.04 1.13 -0.52 0.09 -1.08 0.00 0.00 179.45 179.03 1a4f n ASN 77 N -3.47 4.88 0.03 0.86 3.02 -0.97 -4.89 115.26 114.72 1a4f n ASN 77 Ca -0.05 -3.71 0.02 0.00 -0.03 0.00 0.00 54.58 50.80 1a4f n ASN 77 Cb 0.99 -0.57 0.08 0.00 -0.61 0.00 0.00 39.78 39.68 1a4f n ASN 77 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 1a4f n LEU 78 N -0.37 0.08 -0.00 3.41 4.77 -0.96 -2.04 117.00 121.89 1a4f n LEU 78 Ca 0.37 0.44 0.08 0.00 -0.03 0.00 0.00 56.01 56.87 1a4f n LEU 78 Cb 0.51 -0.44 -0.11 0.00 -2.33 0.00 0.00 43.42 41.04 1a4f n LEU 78 CO 0.35 -0.47 -0.48 0.47 -1.33 0.00 0.00 177.39 175.93 1a4f n ASP 79 N -1.53 1.17 -2.08 -1.43 8.00 -1.26 -4.47 116.55 114.95 1a4f n ASP 79 Ca -0.00 -0.27 -0.26 0.00 0.71 0.00 0.00 54.79 54.96 1a4f n ASP 79 Cb 0.12 1.49 0.10 0.00 -0.02 0.00 0.00 41.12 42.81 1a4f n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1a4f n ASN 80 N -1.83 5.72 -0.24 -2.24 5.15 -0.86 -4.81 115.26 116.15 1a4f n ASN 80 Ca -0.01 -3.76 -0.01 0.00 -0.60 0.00 0.00 54.58 50.21 1a4f n ASN 80 Cb 0.36 -0.76 0.21 0.00 -0.53 0.00 0.00 39.78 39.05 1a4f n ASN 80 CO 0.00 0.00 0.00 0.40 1.40 0.00 0.00 177.26 179.06 1a4f h ILE 81 N 1.27 1.21 0.34 -1.44 2.04 -1.78 -2.98 117.51 116.17 1a4f h ILE 81 Ca 0.50 -0.44 -0.01 0.00 1.00 0.00 0.00 64.86 65.91 1a4f h ILE 81 Cb 1.41 0.10 -0.00 0.00 -0.74 0.00 0.00 36.82 37.59 1a4f h ILE 81 CO 1.16 0.22 -0.25 0.50 0.00 0.00 0.00 178.15 179.78 1a4f h LYS 82 N 1.06 -0.54 -0.97 2.37 3.64 -1.93 -2.66 116.57 117.53 1a4f h LYS 82 Ca 0.28 0.04 0.23 0.00 -1.27 0.00 0.00 60.65 59.93 1a4f h LYS 82 Cb -0.07 0.12 -0.12 0.00 -0.41 0.00 0.00 32.23 31.75 1a4f h LYS 82 CO -0.06 -0.36 0.54 -0.91 -2.27 0.00 0.00 179.45 176.40 1a4f h ASN 83 N -0.56 0.61 -0.57 4.20 -0.26 -1.95 -0.20 115.58 116.84 1a4f h ASN 83 Ca -0.05 0.13 0.02 0.00 -0.56 0.00 0.00 56.30 55.84 1a4f h ASN 83 Cb 0.46 0.04 -0.03 0.00 -1.06 0.00 0.00 38.32 37.73 1a4f h ASN 83 CO 0.02 0.11 0.36 0.74 -1.06 0.00 0.00 177.43 177.60 1a4f h THR 84 N 0.57 1.11 -0.02 2.81 2.02 -1.45 -3.15 112.91 114.80 1a4f h THR 84 Ca 0.61 -0.25 0.00 0.00 0.77 0.00 0.00 66.41 67.54 1a4f h THR 84 Cb 1.12 0.31 0.00 0.00 -1.74 0.00 0.00 68.15 67.84 1a4f h THR 84 CO -0.47 0.13 -0.14 0.49 0.37 0.00 0.00 175.52 175.90 1a4f n PHE 85 N -4.72 0.00 -0.27 3.16 3.72 -0.97 -4.58 117.46 113.80 1a4f n PHE 85 Ca 0.04 0.00 0.05 0.00 -0.05 0.00 0.00 57.45 57.49 1a4f n PHE 85 Cb 0.05 0.00 0.18 0.00 -0.94 0.00 0.00 39.48 38.77 1a4f n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1a4f h ALA 86 N 3.55 1.11 0.00 4.37 0.00 -1.00 0.19 119.26 127.49 1a4f h ALA 86 Ca 0.00 0.08 -0.13 0.00 0.00 0.00 0.00 54.91 54.87 1a4f h ALA 86 Cb 0.73 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.51 1a4f h ALA 86 CO 0.00 -0.11 -0.60 0.37 0.00 0.00 0.00 179.25 178.92 1a4f h GLN 87 N 0.57 0.00 -0.04 0.00 4.15 -1.81 -2.79 115.11 115.18 1a4f h GLN 87 Ca 0.41 0.00 -0.16 0.00 0.77 0.00 0.00 58.65 59.67 1a4f h GLN 87 Cb 0.54 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.22 1a4f h GLN 87 CO -0.34 0.60 -0.70 -0.07 -1.93 0.00 0.00 178.83 176.39 1a4f h LEU 88 N 0.00 0.25 -0.42 -2.39 3.38 -1.30 -2.61 115.31 112.22 1a4f h LEU 88 Ca -0.01 -0.16 -0.02 0.00 0.09 0.00 0.00 57.88 57.78 1a4f h LEU 88 Cb 1.14 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.80 1a4f h LEU 88 CO 0.08 0.87 0.19 -1.28 0.09 0.00 0.00 178.44 178.39 1a4f h SER 89 N 0.15 0.56 -0.42 -0.43 0.87 -0.45 -1.11 113.55 112.71 1a4f h SER 89 Ca -0.02 -0.14 -0.11 0.00 -1.23 0.00 0.00 61.79 60.30 1a4f h SER 89 Cb 1.24 -0.14 -0.02 0.00 -0.44 0.00 0.00 62.40 63.04 1a4f h SER 89 CO 0.11 0.54 -0.13 -0.33 -0.53 0.00 0.00 176.83 176.50 1a4f h GLU 90 N 0.54 0.89 0.43 2.24 5.08 -1.42 0.30 114.58 122.64 1a4f h GLU 90 Ca 0.14 -0.32 -0.02 0.00 -1.00 0.00 0.00 59.36 58.16 1a4f h GLU 90 Cb 0.14 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.33 1a4f h GLU 90 CO -0.02 0.96 -0.21 1.25 -1.00 0.00 0.00 179.01 180.00 1a4f h LEU 91 N 0.79 -0.49 -0.42 1.33 5.85 -1.37 -0.52 115.31 120.49 1a4f h LEU 91 Ca 0.13 -0.03 -0.15 0.00 0.84 0.00 0.00 57.88 58.67 1a4f h LEU 91 Cb 0.65 0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.80 1a4f h LEU 91 CO 0.05 -0.29 -0.33 0.45 -0.34 0.00 0.00 178.44 177.98 1a4f h HIS 92 N -0.66 1.13 0.09 1.25 3.86 -1.09 0.12 115.15 119.85 1a4f h HIS 92 Ca -0.06 -0.32 -0.00 0.00 -1.16 0.00 0.00 60.37 58.83 1a4f h HIS 92 Cb 0.49 -0.25 0.00 0.00 1.06 0.00 0.00 27.41 28.71 1a4f h HIS 92 CO -0.03 1.15 -0.04 0.00 0.86 0.00 0.00 177.93 179.87 1a4f h ASP 94 N -0.99 0.91 0.01 0.00 3.32 -1.26 -2.87 116.42 115.55 1a4f h ASP 94 Ca -0.01 -0.72 -0.35 0.00 0.02 0.00 0.00 57.03 55.97 1a4f h ASP 94 Cb 0.10 -0.28 -0.05 0.00 0.22 0.00 0.00 39.33 39.32 1a4f h ASP 94 CO 0.02 1.51 -1.92 1.17 -1.72 0.00 0.00 179.24 178.30 1a4f n LYS 95 N -3.88 0.60 0.02 3.56 3.00 -0.84 -4.63 118.16 115.99 1a4f n LYS 95 Ca -0.11 0.39 -0.01 0.00 -0.00 0.00 0.00 58.31 58.59 1a4f n LYS 95 Cb 0.86 -1.63 -0.09 0.00 0.00 0.00 0.00 35.03 34.17 1a4f n LYS 95 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 1a4f n LEU 96 N -4.18 0.84 -2.96 3.14 7.99 0.36 -4.97 117.00 117.22 1a4f n LEU 96 Ca -0.42 0.37 -0.16 0.00 -0.01 0.00 0.00 56.01 55.80 1a4f n LEU 96 Cb 0.82 0.09 0.07 0.00 -0.11 0.00 0.00 43.42 44.29 1a4f n LEU 96 CO 0.16 0.18 0.13 1.41 -1.51 0.00 0.00 177.39 177.76 1a4f n HIS 97 N -2.90 -1.97 -3.15 -1.77 8.25 -0.32 -4.98 115.22 108.38 1a4f n HIS 97 Ca -0.11 0.78 -0.39 0.00 -0.26 0.00 0.00 57.72 57.74 1a4f n HIS 97 Cb 0.87 -4.38 -0.06 0.00 1.12 0.00 0.00 29.99 27.55 1a4f n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1a4f s VAL 98 N -3.28 4.80 0.25 1.59 1.01 -0.51 -5.03 120.40 119.24 1a4f s VAL 98 Ca 0.18 1.36 -0.30 0.00 0.00 0.00 0.00 61.98 63.22 1a4f s VAL 98 Cb -0.08 -3.98 -0.09 0.00 0.00 0.00 0.00 36.38 32.23 1a4f s VAL 98 CO 0.58 0.44 1.01 -0.62 0.00 0.00 0.00 175.10 176.52 1a4f s ASP 99 N -0.40 7.47 0.66 3.32 -1.08 -1.26 -4.76 116.67 120.63 1a4f s ASP 99 Ca 0.33 2.09 0.22 0.00 -0.52 0.00 0.00 52.55 54.67 1a4f s ASP 99 Cb -0.19 -2.62 1.20 0.00 -1.46 0.00 0.00 42.92 39.85 1a4f s ASP 99 CO 0.19 0.01 1.68 -0.65 0.52 0.00 0.00 175.17 176.92 1a4f h PRO 100 N 4.09 0.00 0.00 4.34 0.11 -1.97 0.93 132.00 139.49 1a4f h PRO 100 Ca -0.46 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.65 1a4f h PRO 100 Cb 1.21 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.31 1a4f h PRO 100 CO 0.68 0.00 -0.04 1.49 -0.21 0.00 0.00 178.00 179.92 1a4f h GLU 101 N 0.00 0.00 0.00 1.05 4.57 -2.00 -2.18 114.58 116.02 1a4f h GLU 101 Ca 0.02 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.20 1a4f h GLU 101 Cb 1.06 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.65 1a4f h GLU 101 CO -0.00 0.04 0.00 -0.91 -1.18 0.00 0.00 179.01 176.96 1a4f h ASN 102 N 0.00 0.00 -0.55 1.04 4.21 -1.18 -2.54 115.58 116.56 1a4f h ASN 102 Ca -0.00 0.00 -0.11 0.00 1.21 0.00 0.00 56.30 57.40 1a4f h ASN 102 Cb 0.65 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.83 1a4f h ASN 102 CO 0.01 0.00 -0.06 -0.26 -1.29 0.00 0.00 177.43 175.82 1a4f h PHE 103 N 0.00 1.14 -0.30 1.19 0.04 -1.52 -2.85 116.94 114.64 1a4f h PHE 103 Ca 0.00 -0.22 -0.17 0.00 2.80 0.00 0.00 57.97 60.38 1a4f h PHE 103 Cb 0.80 -0.29 -0.00 0.00 2.20 0.00 0.00 35.95 38.66 1a4f h PHE 103 CO 0.00 1.03 -0.50 -0.09 -0.60 0.00 0.00 178.31 178.15 1a4f h ARG 104 N 0.93 0.84 -0.67 1.51 1.12 -1.49 -2.76 114.38 113.85 1a4f h ARG 104 Ca 0.15 -0.50 -0.08 0.00 -1.11 0.00 0.00 59.98 58.45 1a4f h ARG 104 Cb 0.62 0.05 -0.03 0.00 -0.01 0.00 0.00 29.97 30.60 1a4f h ARG 104 CO 0.04 1.14 0.12 -0.07 -3.11 0.00 0.00 179.97 178.09 1a4f h LEU 105 N 0.66 1.05 -0.28 3.80 3.38 -1.42 -2.38 115.31 120.13 1a4f h LEU 105 Ca 0.03 -0.24 -0.09 0.00 0.09 0.00 0.00 57.88 57.67 1a4f h LEU 105 Cb 1.09 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 41.55 1a4f h LEU 105 CO 0.11 1.03 -0.17 0.25 0.09 0.00 0.00 178.44 179.76 1a4f h LEU 106 N 1.03 0.63 -0.81 1.67 5.85 -1.53 -2.64 115.31 119.52 1a4f h LEU 106 Ca 0.21 -0.42 -0.12 0.00 0.84 0.00 0.00 57.88 58.39 1a4f h LEU 106 Cb 0.42 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.26 1a4f h LEU 106 CO 0.01 0.92 -0.36 1.23 -0.34 0.00 0.00 178.44 179.90 1a4f h GLY 107 N 0.35 0.51 1.04 3.75 0.00 -1.43 -2.44 103.07 104.85 1a4f h GLY 107 Ca 0.06 -0.47 -0.05 0.00 0.00 0.00 0.00 47.33 46.86 1a4f h GLY 107 CO 0.05 0.43 0.26 -0.55 0.00 0.00 0.00 176.54 176.73 1a4f h ASP 108 N 0.40 1.05 -0.53 0.19 3.32 -1.36 -2.29 116.42 117.20 1a4f h ASP 108 Ca 0.04 -0.19 -0.01 0.00 0.02 0.00 0.00 57.03 56.89 1a4f h ASP 108 Cb 0.82 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 40.07 1a4f h ASP 108 CO 0.07 0.96 0.30 0.40 -1.72 0.00 0.00 179.24 179.25 1a4f h ILE 109 N 1.08 1.17 -0.26 0.35 2.04 -1.32 -2.84 117.51 117.73 1a4f h ILE 109 Ca 0.24 -0.43 0.05 0.00 1.00 0.00 0.00 64.86 65.73 1a4f h ILE 109 Cb 0.27 0.50 -0.05 0.00 -0.74 0.00 0.00 36.82 36.79 1a4f h ILE 109 CO -0.01 0.18 -0.09 0.25 0.00 0.00 0.00 178.15 178.48 1a4f h LEU 110 N 0.71 -0.32 -0.94 1.44 5.85 -1.21 -0.91 115.31 119.92 1a4f h LEU 110 Ca 0.19 0.09 0.05 0.00 0.84 0.00 0.00 57.88 59.05 1a4f h LEU 110 Cb 0.03 0.19 -0.06 0.00 0.37 0.00 0.00 40.66 41.20 1a4f h LEU 110 CO -0.03 -0.12 0.60 0.40 -0.34 0.00 0.00 178.44 178.95 1a4f h ILE 111 N -0.04 1.11 -0.50 4.05 1.08 -1.33 0.31 117.51 122.18 1a4f h ILE 111 Ca 0.13 -0.39 -0.11 0.00 -0.39 0.00 0.00 64.86 64.10 1a4f h ILE 111 Cb 0.24 -0.12 -0.02 0.00 -3.07 0.00 0.00 36.82 33.85 1a4f h ILE 111 CO -0.29 0.21 -0.12 0.40 -0.69 0.00 0.00 178.15 177.65 1a4f h ILE 112 N 1.13 1.27 -0.05 -0.67 2.04 -1.21 0.16 117.51 120.17 1a4f h ILE 112 Ca 0.39 -1.26 -0.15 0.00 1.00 0.00 0.00 64.86 64.84 1a4f h ILE 112 Cb 0.09 1.01 0.01 0.00 -0.74 0.00 0.00 36.82 37.19 1a4f h ILE 112 CO -0.15 0.44 -0.57 0.58 0.00 0.00 0.00 178.15 178.45 1a4f h VAL 113 N 0.84 1.39 0.00 1.67 2.07 -0.41 -0.64 116.25 121.17 1a4f h VAL 113 Ca 0.13 -1.95 -0.08 0.00 0.82 0.00 0.00 66.70 65.62 1a4f h VAL 113 Cb 0.67 2.37 -0.01 0.00 -1.52 0.00 0.00 31.29 32.80 1a4f h VAL 113 CO 0.05 0.58 -0.40 -0.07 0.02 0.00 0.00 177.57 177.75 1a4f h LEU 114 N 0.04 0.00 -0.44 2.57 3.38 -0.20 -1.92 115.31 118.73 1a4f h LEU 114 Ca -0.06 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.86 1a4f h LEU 114 Cb 1.24 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.97 1a4f h LEU 114 CO 0.11 0.40 0.06 0.00 0.09 0.00 0.00 178.44 179.10 1a4f h ALA 115 N 1.60 0.59 0.00 1.53 0.00 -0.29 -1.54 119.26 121.15 1a4f h ALA 115 Ca -0.00 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.68 1a4f h ALA 115 Cb 0.71 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.34 1a4f h ALA 115 CO 0.05 0.32 0.00 0.00 0.00 0.00 0.00 179.25 179.62 1a4f h ALA 116 N 0.94 1.00 0.00 0.00 0.00 -0.67 -1.96 119.26 118.57 1a4f h ALA 116 Ca 0.13 0.00 -0.22 0.00 0.00 0.00 0.00 54.91 54.82 1a4f h ALA 116 Cb 0.40 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.15 1a4f h ALA 116 CO 0.01 0.00 -1.84 0.72 0.00 0.00 0.00 179.25 178.14 1a4f n HIS 117 N -2.88 0.53 0.64 0.00 -0.00 -0.74 -4.45 115.22 108.32 1a4f n HIS 117 Ca -0.00 0.18 0.08 0.00 -0.00 0.00 0.00 57.72 57.98 1a4f n HIS 117 Cb 0.21 -0.98 -0.10 0.00 -0.00 0.00 0.00 29.99 29.11 1a4f n HIS 117 CO 0.00 0.00 0.00 1.19 -0.00 0.00 0.00 176.34 177.53 1a4f n PHE 118 N -2.77 0.00 -0.50 4.41 3.72 -0.66 -5.08 117.46 116.59 1a4f n PHE 118 Ca -0.17 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.23 1a4f n PHE 118 Cb 0.92 -0.07 0.00 0.00 -0.94 0.00 0.00 39.48 39.40 1a4f n PHE 118 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1a4f n ALA 119 N -1.51 0.00 0.13 4.37 0.00 -0.74 -1.47 120.51 121.28 1a4f n ALA 119 Ca 0.02 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.54 1a4f n ALA 119 Cb 0.29 0.00 0.42 0.00 0.00 0.00 0.00 19.45 20.16 1a4f n ALA 119 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1a4f n LYS 120 N 14.00 0.10 0.16 0.00 5.02 -1.26 -1.39 118.16 134.79 1a4f n LYS 120 Ca 0.00 0.59 0.13 0.00 -2.02 0.00 0.00 58.31 57.01 1a4f n LYS 120 Cb 0.00 -1.89 0.47 0.00 -0.02 0.00 0.00 35.03 33.58 1a4f n LYS 120 CO 0.00 0.00 0.00 1.49 -0.52 0.00 0.00 177.40 178.37 1a4f h GLU 121 N 0.00 0.00 -5.06 1.97 4.81 -1.66 -3.34 114.58 111.31 1a4f h GLU 121 Ca 0.00 0.00 -0.71 0.00 -0.13 0.00 0.00 59.36 58.52 1a4f h GLU 121 Cb 0.13 0.00 -0.16 0.00 0.63 0.00 0.00 28.75 29.34 1a4f h GLU 121 CO 0.00 0.00 1.29 0.12 -0.73 0.00 0.00 179.01 179.69 1a4f s PHE 122 N -3.31 3.23 0.80 0.92 5.36 -0.48 -4.92 117.98 119.58 1a4f s PHE 122 Ca 0.06 -1.75 -0.12 0.00 -0.96 0.00 0.00 56.93 54.16 1a4f s PHE 122 Cb 0.10 -4.38 0.07 0.00 -0.34 0.00 0.00 43.02 38.47 1a4f s PHE 122 CO 0.51 -1.51 1.16 0.95 -1.46 0.00 0.00 175.22 174.86 1a4f s THR 123 N 2.47 2.32 0.49 0.12 -4.23 -1.25 -4.70 115.64 110.86 1a4f s THR 123 Ca 0.41 0.11 0.19 0.00 -1.18 0.00 0.00 61.69 61.22 1a4f s THR 123 Cb -0.02 -3.06 0.35 0.00 1.34 0.00 0.00 72.50 71.10 1a4f s THR 123 CO -0.03 -0.14 2.01 -0.65 -0.54 0.00 0.00 174.62 175.27 1a4f h PRO 124 N -1.04 0.17 -0.00 3.99 0.11 -1.94 0.30 132.00 133.59 1a4f h PRO 124 Ca -0.46 -0.01 -0.18 0.00 0.11 0.00 0.00 66.00 65.46 1a4f h PRO 124 Cb 1.31 -0.04 -0.02 0.00 0.11 0.00 0.00 31.00 32.37 1a4f h PRO 124 CO 0.65 0.11 -0.82 -0.44 -0.21 0.00 0.00 178.00 177.29 1a4f h ASP 125 N 0.17 0.10 -0.00 -2.05 3.32 -1.99 -2.29 116.42 113.69 1a4f h ASP 125 Ca 0.23 -0.08 -0.00 0.00 0.02 0.00 0.00 57.03 57.19 1a4f h ASP 125 Cb 0.68 -0.03 -0.00 0.00 0.22 0.00 0.00 39.33 40.19 1a4f h ASP 125 CO -0.03 0.87 -0.00 0.00 -1.72 0.00 0.00 179.24 178.36 1a4f h GLN 127 N -0.46 -0.04 -0.66 0.00 4.15 -0.45 -2.62 115.11 115.03 1a4f h GLN 127 Ca 0.00 0.00 0.08 0.00 0.77 0.00 0.00 58.65 59.50 1a4f h GLN 127 Cb 0.48 0.01 -0.06 0.00 0.21 0.00 0.00 27.48 28.11 1a4f h GLN 127 CO 0.00 -0.03 0.33 0.00 -1.93 0.00 0.00 178.83 177.20 1a4f h ALA 128 N 1.23 0.89 -0.39 3.38 0.00 -1.43 0.10 119.26 123.04 1a4f h ALA 128 Ca 0.31 0.04 -0.09 0.00 0.00 0.00 0.00 54.91 55.17 1a4f h ALA 128 Cb 0.58 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1a4f h ALA 128 CO -0.91 -0.04 -0.12 0.00 0.00 0.00 0.00 179.25 178.18 1a4f h ALA 129 N 1.38 0.55 -0.43 0.00 0.00 -1.31 -2.24 119.26 117.20 1a4f h ALA 129 Ca 0.31 -0.33 -0.15 0.00 0.00 0.00 0.00 54.91 54.75 1a4f h ALA 129 Cb 0.28 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1a4f h ALA 129 CO -0.23 0.44 -0.30 -1.49 0.00 0.00 0.00 179.25 177.66 1a4f h TRP 130 N 0.59 1.14 -0.66 0.00 4.06 -1.29 -1.74 115.95 118.04 1a4f h TRP 130 Ca 0.10 -0.31 0.03 0.00 2.06 0.00 0.00 58.89 60.76 1a4f h TRP 130 Cb 0.65 -0.25 -0.04 0.00 -1.00 0.00 0.00 29.16 28.52 1a4f h TRP 130 CO 0.05 1.14 0.41 1.96 -3.56 0.00 0.00 178.44 178.45 1a4f h GLN 131 N 0.81 0.78 -0.48 0.49 1.08 -0.76 -2.30 115.11 114.73 1a4f h GLN 131 Ca 0.08 -0.05 -0.04 0.00 -1.45 0.00 0.00 58.65 57.20 1a4f h GLN 131 Cb 0.89 -0.18 -0.02 0.00 -0.05 0.00 0.00 27.48 28.13 1a4f h GLN 131 CO 0.08 0.52 0.14 -0.22 -0.95 0.00 0.00 178.83 178.40 1a4f h LYS 132 N 0.81 0.75 -0.45 1.46 3.64 -1.24 -2.57 116.57 118.97 1a4f h LYS 132 Ca 0.27 -0.17 0.04 0.00 -1.27 0.00 0.00 60.65 59.51 1a4f h LYS 132 Cb 0.02 -0.11 -0.04 0.00 -0.41 0.00 0.00 32.23 31.69 1a4f h LYS 132 CO -0.11 0.72 0.22 1.25 -2.27 0.00 0.00 179.45 179.27 1a4f h LEU 133 N 0.65 0.32 -0.87 5.20 5.85 -1.00 0.17 115.31 125.64 1a4f h LEU 133 Ca 0.15 0.02 -0.11 0.00 0.84 0.00 0.00 57.88 58.79 1a4f h LEU 133 Cb 0.29 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.27 1a4f h LEU 133 CO -0.00 0.23 -0.30 0.58 -0.34 0.00 0.00 178.44 178.61 1a4f h VAL 134 N 0.45 1.28 -0.20 1.05 2.07 -1.46 0.77 116.25 120.21 1a4f h VAL 134 Ca 0.19 -1.36 -0.06 0.00 0.82 0.00 0.00 66.70 66.29 1a4f h VAL 134 Cb 0.10 1.42 -0.00 0.00 -1.52 0.00 0.00 31.29 31.29 1a4f h VAL 134 CO -0.14 0.43 -0.12 -0.09 0.02 0.00 0.00 177.57 177.67 1a4f h ARG 135 N 0.43 0.43 -0.04 1.57 2.43 -1.17 0.23 114.38 118.26 1a4f h ARG 135 Ca 0.06 -0.20 -0.13 0.00 -0.81 0.00 0.00 59.98 58.90 1a4f h ARG 135 Cb 0.74 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.27 1a4f h ARG 135 CO 0.06 0.74 -0.57 -0.39 -1.51 0.00 0.00 179.97 178.30 1a4f h VAL 136 N 0.12 1.39 -0.14 0.20 -1.51 -0.46 -1.00 116.25 114.86 1a4f h VAL 136 Ca 0.04 -1.93 -0.13 0.00 -1.23 0.00 0.00 66.70 63.45 1a4f h VAL 136 Cb 0.63 2.00 0.00 0.00 -2.13 0.00 0.00 31.29 31.79 1a4f h VAL 136 CO 0.03 0.56 -0.42 0.58 -1.23 0.00 0.00 177.57 177.09 1a4f h VAL 137 N 0.09 1.36 -0.96 7.19 2.07 -0.74 -2.08 116.25 123.17 1a4f h VAL 137 Ca -0.00 -1.71 0.02 0.00 0.82 0.00 0.00 66.70 65.83 1a4f h VAL 137 Cb 1.03 2.06 -0.05 0.00 -1.52 0.00 0.00 31.29 32.81 1a4f h VAL 137 CO 0.08 0.52 0.63 0.00 0.02 0.00 0.00 177.57 178.82 1a4f h ALA 138 N 0.53 1.24 -0.46 1.67 0.00 -0.43 -2.79 119.26 119.02 1a4f h ALA 138 Ca -0.01 -0.06 -0.14 0.00 0.00 0.00 0.00 54.91 54.70 1a4f h ALA 138 Cb 1.04 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 1a4f h ALA 138 CO 0.09 0.58 -0.26 1.25 0.00 0.00 0.00 179.25 180.91 1a4f h HIS 139 N 1.27 1.13 -0.14 0.00 6.17 -1.12 -2.59 115.15 119.87 1a4f h HIS 139 Ca 0.36 -0.29 -0.08 0.00 0.71 0.00 0.00 60.37 61.08 1a4f h HIS 139 Cb -0.10 -0.26 -0.01 0.00 2.52 0.00 0.00 27.41 29.56 1a4f h HIS 139 CO -0.00 1.11 -0.26 0.00 0.71 0.00 0.00 177.93 179.48 1a4f h ALA 140 N 0.87 1.29 0.00 5.26 0.00 -1.18 -2.88 119.26 122.63 1a4f h ALA 140 Ca 0.10 -0.31 -0.14 0.00 0.00 0.00 0.00 54.91 54.56 1a4f h ALA 140 Cb 0.84 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 1a4f h ALA 140 CO 0.07 0.48 -0.66 -0.07 0.00 0.00 0.00 179.25 179.07 1a4f h LEU 141 N 0.23 0.00 -0.02 0.00 3.38 -1.45 -3.26 115.31 114.19 1a4f h LEU 141 Ca 0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.01 1a4f h LEU 141 Cb 0.60 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.35 1a4f h LEU 141 CO 0.04 0.66 -0.30 0.00 0.09 0.00 0.00 178.44 178.94 1a4f n ALA 142 N -2.35 3.06 0.11 1.53 0.00 -0.98 -4.35 120.51 117.53 1a4f n ALA 142 Ca -0.00 -0.26 0.04 0.00 0.00 0.00 0.00 53.44 53.22 1a4f n ALA 142 Cb 0.70 -1.26 0.46 0.00 0.00 0.00 0.00 19.45 19.36 1a4f n ALA 142 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 1a4f h ARG 143 N 0.05 0.30 -0.31 0.00 2.43 -1.55 -1.56 114.38 113.73 1a4f h ARG 143 Ca 0.00 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.13 1a4f h ARG 143 Cb 0.49 -0.06 0.00 0.00 -0.42 0.00 0.00 29.97 29.99 1a4f h ARG 143 CO 0.00 0.28 0.00 1.63 -1.51 0.00 0.00 179.97 180.37 1a4f n LYS 144 N -4.41 1.20 -0.35 0.20 4.01 -1.26 -3.17 118.16 114.37 1a4f n LYS 144 Ca 0.00 -0.24 -0.01 0.00 -0.51 0.00 0.00 58.31 57.55 1a4f n LYS 144 Cb 0.15 -1.19 0.12 0.00 -0.51 0.00 0.00 35.03 33.59 1a4f n LYS 144 CO 0.00 0.00 0.00 0.66 -1.11 0.00 0.00 177.40 176.95 1a4f n TYR 145 N -0.21 0.83 0.04 2.13 4.01 -0.59 -4.88 117.16 118.49 1a4f n TYR 145 Ca 0.02 -0.48 0.01 0.00 -0.16 0.00 0.00 57.90 57.29 1a4f n TYR 145 Cb 0.13 -0.32 0.00 0.00 -0.31 0.00 0.00 39.34 38.84 1a4f n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12