#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wdm s ILE 3 N 0.00 -0.16 0.49 0.52 -0.00 -1.26 -5.13 121.20 115.66 2wdm s ILE 3 Ca 0.00 -1.70 -0.19 0.00 -0.00 0.00 0.00 60.65 58.76 2wdm s ILE 3 Cb 0.00 -0.80 -0.13 0.00 -0.00 0.00 0.00 42.46 41.53 2wdm s ILE 3 CO 0.00 -0.76 0.16 0.35 -0.00 0.00 0.00 174.94 174.68 2wdm n THR 4 N 3.43 0.89 0.30 8.37 -2.24 -1.26 -4.65 114.28 119.13 2wdm n THR 4 Ca 0.20 -0.50 0.17 0.00 -2.27 0.00 0.00 64.05 61.65 2wdm n THR 4 Cb 0.48 -0.24 0.93 0.00 -2.10 0.00 0.00 70.33 69.39 2wdm n THR 4 CO 0.00 0.00 0.00 0.07 -0.57 0.00 0.00 175.07 174.57 2wdm h LYS 5 N 0.20 0.00 0.42 -0.78 2.10 -2.00 -1.95 116.57 114.56 2wdm h LYS 5 Ca -0.41 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.21 2wdm h LYS 5 Cb 1.43 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.76 2wdm h LYS 5 CO 0.45 0.04 -0.20 0.93 -2.00 0.00 0.00 179.45 178.67 2wdm h GLU 6 N 0.00 -0.54 -0.72 0.07 5.08 -2.00 0.33 114.58 116.80 2wdm h GLU 6 Ca -0.00 0.04 0.16 0.00 -1.00 0.00 0.00 59.36 58.56 2wdm h GLU 6 Cb 0.16 0.12 -0.11 0.00 0.50 0.00 0.00 28.75 29.42 2wdm h GLU 6 CO 0.01 -0.30 0.11 1.49 -1.00 0.00 0.00 179.01 179.32 2wdm h GLU 7 N -0.67 0.20 0.76 2.33 4.81 -1.69 -2.19 114.58 118.12 2wdm h GLU 7 Ca -0.06 -0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 59.12 2wdm h GLU 7 Cb 0.49 -0.04 0.01 0.00 0.63 0.00 0.00 28.75 29.83 2wdm h GLU 7 CO 0.09 0.13 -0.36 -0.22 -0.73 0.00 0.00 179.01 177.92 2wdm h LYS 8 N 0.20 -0.98 -0.92 1.92 3.64 -0.97 -3.20 116.57 116.26 2wdm h LYS 8 Ca 0.40 0.07 0.10 0.00 -1.27 0.00 0.00 60.65 59.95 2wdm h LYS 8 Cb 0.70 0.22 -0.12 0.00 -0.41 0.00 0.00 32.23 32.62 2wdm h LYS 8 CO -0.55 -0.65 -0.50 1.04 -2.27 0.00 0.00 179.45 176.52 2wdm n GLN 9 N -4.73 -0.36 -0.15 1.90 1.13 0.11 -0.67 117.38 114.61 2wdm n GLN 9 Ca -0.13 1.39 -0.04 0.00 -1.94 0.00 0.00 57.00 56.29 2wdm n GLN 9 Cb 0.40 -2.05 -0.03 0.00 0.11 0.00 0.00 30.24 28.66 2wdm n GLN 9 CO 0.00 0.00 0.00 1.17 -1.44 0.00 0.00 177.06 176.79 2wdm n LYS 10 N -5.19 -0.15 -0.34 -1.09 3.00 -0.96 0.09 118.16 113.51 2wdm n LYS 10 Ca 0.04 1.14 0.02 0.00 -0.00 0.00 0.00 58.31 59.51 2wdm n LYS 10 Cb 0.27 -1.70 0.08 0.00 0.00 0.00 0.00 35.03 33.68 2wdm n LYS 10 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 2wdm h VAL 11 N 0.00 0.06 0.36 3.15 2.07 -0.89 -1.68 116.25 119.32 2wdm h VAL 11 Ca 0.06 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.56 2wdm h VAL 11 Cb 0.14 0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 29.95 2wdm h VAL 11 CO -0.32 0.00 -0.35 0.40 0.02 0.00 0.00 177.57 177.32 2wdm h ILE 12 N -0.02 0.00 0.00 4.57 2.04 0.73 -1.81 117.51 123.03 2wdm h ILE 12 Ca 0.39 0.00 0.00 0.00 1.00 0.00 0.00 64.86 66.25 2wdm h ILE 12 Cb 0.64 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.72 2wdm h ILE 12 CO -0.94 0.00 0.00 0.00 0.00 0.00 0.00 178.15 177.21 2wdm n GLN 13 N -4.51 0.25 -0.00 2.37 6.02 0.52 -0.76 117.38 121.28 2wdm n GLN 13 Ca -0.08 0.00 0.04 0.00 -0.01 0.00 0.00 57.00 56.94 2wdm n GLN 13 Cb 0.32 -1.04 -0.05 0.00 1.02 0.00 0.00 30.24 30.49 2wdm n GLN 13 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 2wdm n GLU 14 N -0.21 3.65 0.00 -1.09 4.07 -0.69 -4.67 120.64 121.70 2wdm n GLU 14 Ca 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 57.16 57.09 2wdm n GLU 14 Cb 0.02 -0.93 0.00 0.00 -0.06 0.00 0.00 31.44 30.47 2wdm n GLU 14 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 2wdm n PHE 15 N -1.29 0.00 -1.63 4.31 3.01 0.06 -5.02 117.46 116.89 2wdm n PHE 15 Ca 0.01 0.00 -0.43 0.00 1.01 0.00 0.00 57.45 58.04 2wdm n PHE 15 Cb 0.14 0.00 -0.03 0.00 -0.01 0.00 0.00 39.48 39.58 2wdm n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2wdm n ALA 16 N -0.60 1.64 -0.37 4.37 0.00 -0.33 -4.54 120.51 120.66 2wdm n ALA 16 Ca 0.00 0.02 0.00 0.00 0.00 0.00 0.00 53.44 53.46 2wdm n ALA 16 Cb 0.00 -2.77 0.00 0.00 0.00 0.00 0.00 19.45 16.68 2wdm n ALA 16 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2wdm n ARG 17 N 8.02 0.00 -4.04 0.00 5.12 -1.26 -4.50 116.66 119.99 2wdm n ARG 17 Ca 0.24 0.75 -0.31 0.00 -1.93 0.00 0.00 57.85 56.61 2wdm n ARG 17 Cb 0.42 -1.31 -0.06 0.00 -1.16 0.00 0.00 32.46 30.34 2wdm n ARG 17 CO 0.00 0.00 0.00 -0.59 -1.93 0.00 0.00 177.63 175.11 2wdm s PHE 18 N -2.26 3.23 1.05 -1.55 -0.12 -1.26 -5.06 117.98 112.02 2wdm s PHE 18 Ca 0.00 0.11 -0.21 0.00 -0.05 0.00 0.00 56.93 56.78 2wdm s PHE 18 Cb 0.00 -1.65 -0.03 0.00 -0.63 0.00 0.00 43.02 40.71 2wdm s PHE 18 CO 0.00 0.53 -0.58 -2.30 -0.05 0.00 0.00 175.22 172.82 2wdm n PRO 19 N 0.51 -0.78 -0.07 1.99 -0.02 -1.26 -2.10 135.00 133.27 2wdm n PRO 19 Ca -0.09 -0.22 0.00 0.00 -2.02 0.00 0.00 63.50 61.18 2wdm n PRO 19 Cb 0.52 -1.41 0.00 0.00 -0.02 0.00 0.00 33.50 32.59 2wdm n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2wdm n GLY 20 N 2.62 0.53 3.57 -1.23 0.00 -1.26 -4.88 105.19 104.53 2wdm n GLY 20 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 2wdm n GLY 20 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2wdm s ASP 21 N -2.36 5.45 -0.23 1.61 3.68 -0.89 -4.77 116.67 119.15 2wdm s ASP 21 Ca 0.00 0.66 0.06 0.00 2.13 0.00 0.00 52.55 55.40 2wdm s ASP 21 Cb 0.00 -2.53 -0.20 0.00 -1.45 0.00 0.00 42.92 38.75 2wdm s ASP 21 CO 0.00 -2.18 -0.11 0.35 0.13 0.00 0.00 175.17 173.36 2wdm n THR 22 N 7.30 1.48 0.00 1.71 -2.24 -1.26 -4.58 114.28 116.69 2wdm n THR 22 Ca 0.22 -0.65 0.00 0.00 -2.27 0.00 0.00 64.05 61.35 2wdm n THR 22 Cb 0.51 -1.19 0.00 0.00 -2.10 0.00 0.00 70.33 67.54 2wdm n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2wdm n GLY 23 N 2.11 1.73 1.37 3.38 0.00 -1.26 -4.79 105.19 107.74 2wdm n GLY 23 Ca -0.42 0.00 0.17 0.00 0.00 0.00 0.00 46.02 45.78 2wdm n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2wdm n SER 24 N 0.00 -7.82 -0.03 1.61 2.88 -1.26 -3.88 113.62 105.13 2wdm n SER 24 Ca 0.00 1.21 -0.01 0.00 -1.33 0.00 0.00 58.87 58.75 2wdm n SER 24 Cb 0.00 -4.61 -0.00 0.00 -0.75 0.00 0.00 64.21 58.85 2wdm n SER 24 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 2wdm h THR 25 N -1.34 0.00 -0.21 2.46 2.02 -1.98 -2.93 112.91 110.93 2wdm h THR 25 Ca -0.14 -0.46 0.06 0.00 0.77 0.00 0.00 66.41 66.64 2wdm h THR 25 Cb 1.31 0.00 -0.01 0.00 -1.74 0.00 0.00 68.15 67.71 2wdm h THR 25 CO 0.06 0.00 0.86 -0.33 0.37 0.00 0.00 175.52 176.48 2wdm h GLU 26 N -0.46 0.00 0.05 6.66 5.08 -1.90 0.36 114.58 124.38 2wdm h GLU 26 Ca 0.00 0.00 -0.36 0.00 -1.00 0.00 0.00 59.36 58.00 2wdm h GLU 26 Cb 0.07 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.27 2wdm h GLU 26 CO 0.00 0.00 -2.06 0.28 -1.00 0.00 0.00 179.01 176.23 2wdm n VAL 27 N -2.79 1.62 -0.13 3.13 0.31 -1.26 -3.40 118.33 115.82 2wdm n VAL 27 Ca 0.04 -0.48 0.20 0.00 -0.01 0.00 0.00 64.34 64.09 2wdm n VAL 27 Cb 0.93 -1.73 0.60 0.00 -0.91 0.00 0.00 33.84 32.73 2wdm n VAL 27 CO 0.00 0.00 0.00 1.56 -1.32 0.00 0.00 176.83 177.07 2wdm h GLN 28 N -0.30 0.21 0.11 5.55 4.20 -0.11 0.18 115.11 124.95 2wdm h GLN 28 Ca -0.49 -0.01 -0.01 0.00 0.06 0.00 0.00 58.65 58.20 2wdm h GLN 28 Cb 1.80 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 29.54 2wdm h GLN 28 CO -0.09 0.14 -0.05 0.28 -0.67 0.00 0.00 178.83 178.44 2wdm h VAL 29 N 0.22 0.73 -0.51 -0.54 2.07 -1.53 -0.08 116.25 116.60 2wdm h VAL 29 Ca 0.36 -1.29 0.14 0.00 0.82 0.00 0.00 66.70 66.73 2wdm h VAL 29 Cb 1.09 1.30 -0.02 0.00 -1.52 0.00 0.00 31.29 32.13 2wdm h VAL 29 CO -0.07 0.22 0.37 0.00 0.02 0.00 0.00 177.57 178.10 2wdm h ALA 30 N -0.51 2.42 0.02 1.67 0.00 -1.48 0.70 119.26 122.08 2wdm h ALA 30 Ca -0.02 -0.02 -0.12 0.00 0.00 0.00 0.00 54.91 54.76 2wdm h ALA 30 Cb 0.47 0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.29 2wdm h ALA 30 CO 0.02 -0.56 -0.47 1.25 0.00 0.00 0.00 179.25 179.49 2wdm h LEU 31 N 0.05 0.38 -0.02 0.00 5.85 -1.00 -3.04 115.31 117.53 2wdm h LEU 31 Ca 0.24 -0.81 0.00 0.00 0.84 0.00 0.00 57.88 58.16 2wdm h LEU 31 Cb 0.91 -0.12 -0.00 0.00 0.37 0.00 0.00 40.66 41.82 2wdm h LEU 31 CO -0.01 1.14 0.01 -0.07 -0.34 0.00 0.00 178.44 179.17 2wdm h LEU 32 N -0.33 0.02 -0.56 2.25 3.38 0.10 -2.85 115.31 117.32 2wdm h LEU 32 Ca -0.06 -0.01 0.06 0.00 0.09 0.00 0.00 57.88 57.95 2wdm h LEU 32 Cb 1.23 -0.01 -0.09 0.00 0.09 0.00 0.00 40.66 41.89 2wdm h LEU 32 CO 0.09 0.02 -0.54 0.74 0.09 0.00 0.00 178.44 178.85 2wdm h THR 33 N 0.02 0.00 -0.23 0.22 2.02 0.23 0.70 112.91 115.86 2wdm h THR 33 Ca 0.01 0.00 0.07 0.00 0.77 0.00 0.00 66.41 67.25 2wdm h THR 33 Cb 0.01 0.00 -0.01 0.00 -1.74 0.00 0.00 68.15 66.41 2wdm h THR 33 CO -0.00 0.00 0.20 -0.07 0.37 0.00 0.00 175.52 176.01 2wdm h LEU 34 N -0.26 0.00 -0.49 2.58 4.07 -1.45 0.14 115.31 119.91 2wdm h LEU 34 Ca 0.09 0.00 -0.17 0.00 0.08 0.00 0.00 57.88 57.89 2wdm h LEU 34 Cb 0.51 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 42.23 2wdm h LEU 34 CO -0.67 0.00 -0.74 0.03 -1.08 0.00 0.00 178.44 175.98 2wdm h ARG 35 N 0.00 0.15 0.41 1.13 3.08 -0.69 -2.69 114.38 115.78 2wdm h ARG 35 Ca 0.11 -0.14 -0.02 0.00 0.07 0.00 0.00 59.98 60.00 2wdm h ARG 35 Cb 0.50 0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.59 2wdm h ARG 35 CO -0.00 0.82 -0.20 0.82 -1.07 0.00 0.00 179.97 180.35 2wdm h ILE 36 N 0.10 0.16 -1.02 2.04 2.04 0.64 -2.01 117.51 119.45 2wdm h ILE 36 Ca -0.02 -0.63 0.25 0.00 1.00 0.00 0.00 64.86 65.46 2wdm h ILE 36 Cb 1.31 0.25 -0.10 0.00 -0.74 0.00 0.00 36.82 37.54 2wdm h ILE 36 CO 0.11 0.04 0.65 0.78 0.00 0.00 0.00 178.15 179.73 2wdm h ASN 37 N -1.10 0.50 0.37 1.72 -0.26 -1.17 1.65 115.58 117.28 2wdm h ASN 37 Ca -0.06 0.09 -0.02 0.00 -0.56 0.00 0.00 56.30 55.75 2wdm h ASN 37 Cb 0.48 0.01 0.00 0.00 -1.06 0.00 0.00 38.32 37.75 2wdm h ASN 37 CO 0.09 0.11 -0.18 0.03 -1.06 0.00 0.00 177.43 176.43 2wdm h ARG 38 N 0.45 -0.47 -0.91 0.81 2.47 -1.49 -2.77 114.38 112.46 2wdm h ARG 38 Ca 0.59 0.03 0.22 0.00 -1.26 0.00 0.00 59.98 59.57 2wdm h ARG 38 Cb 1.40 0.11 -0.06 0.00 -1.65 0.00 0.00 29.97 29.77 2wdm h ARG 38 CO -0.32 -0.32 0.61 1.25 0.56 0.00 0.00 179.97 181.76 2wdm h LEU 39 N -0.57 0.31 0.22 3.04 6.46 -0.26 -1.54 115.31 122.97 2wdm h LEU 39 Ca -0.05 0.04 0.01 0.00 -0.12 0.00 0.00 57.88 57.76 2wdm h LEU 39 Cb 0.38 -0.02 -0.04 0.00 -0.73 0.00 0.00 40.66 40.25 2wdm h LEU 39 CO 0.08 0.11 -0.41 -1.28 -0.62 0.00 0.00 178.44 176.32 2wdm h SER 40 N 0.31 -1.19 -0.97 1.25 0.87 0.25 -0.96 113.55 113.11 2wdm h SER 40 Ca 0.47 0.12 0.03 0.00 -1.23 0.00 0.00 61.79 61.18 2wdm h SER 40 Cb 1.33 0.43 -0.05 0.00 -0.44 0.00 0.00 62.40 63.67 2wdm h SER 40 CO -0.15 -0.51 0.64 -0.33 -0.53 0.00 0.00 176.83 175.95 2wdm h GLU 41 N -0.71 1.21 0.14 2.24 3.07 -1.00 -1.43 114.58 118.09 2wdm h GLU 41 Ca 0.00 -0.07 0.01 0.00 -0.50 0.00 0.00 59.36 58.80 2wdm h GLU 41 Cb 0.70 -0.27 -0.02 0.00 -0.84 0.00 0.00 28.75 28.32 2wdm h GLU 41 CO -0.18 0.80 -0.18 1.25 -1.40 0.00 0.00 179.01 179.30 2wdm h HIS 42 N 1.25 -0.48 -1.00 4.33 -0.00 -1.08 -2.20 115.15 115.96 2wdm h HIS 42 Ca 0.37 0.01 0.04 0.00 -0.00 0.00 0.00 60.37 60.79 2wdm h HIS 42 Cb -0.05 0.19 -0.06 0.00 -0.00 0.00 0.00 27.41 27.50 2wdm h HIS 42 CO -0.00 -0.27 0.66 -0.07 -0.00 0.00 0.00 177.93 178.25 2wdm h LEU 43 N -0.37 1.10 -2.02 0.26 3.38 -0.91 -1.04 115.31 115.71 2wdm h LEU 43 Ca 0.01 -0.01 0.13 0.00 0.09 0.00 0.00 57.88 58.10 2wdm h LEU 43 Cb 0.37 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.85 2wdm h LEU 43 CO -0.08 0.76 0.41 0.50 0.09 0.00 0.00 178.44 180.12 2wdm h LYS 44 N 1.28 0.00 0.06 1.13 3.64 -0.64 -0.27 116.57 121.76 2wdm h LYS 44 Ca 0.40 0.00 -0.37 0.00 -1.27 0.00 0.00 60.65 59.40 2wdm h LYS 44 Cb -0.01 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 31.77 2wdm h LYS 44 CO -0.12 0.00 -2.18 0.28 -2.27 0.00 0.00 179.45 175.16 2wdm n VAL 45 N -3.95 1.63 -2.81 2.00 0.31 -0.49 -4.52 118.33 110.50 2wdm n VAL 45 Ca 0.08 -0.55 -0.33 0.00 -0.01 0.00 0.00 64.34 63.52 2wdm n VAL 45 Cb 0.60 -1.64 -0.01 0.00 -0.91 0.00 0.00 33.84 31.87 2wdm n VAL 45 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 2wdm n HIS 46 N -3.53 3.47 0.00 3.52 8.25 -0.63 -4.83 115.22 121.47 2wdm n HIS 46 Ca -0.39 -3.34 0.00 0.00 -0.26 0.00 0.00 57.72 53.72 2wdm n HIS 46 Cb 0.98 -0.81 0.00 0.00 1.12 0.00 0.00 29.99 31.28 2wdm n HIS 46 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 2wdm n LYS 47 N -0.16 0.00 0.00 -0.41 0.00 -0.16 0.11 118.16 117.55 2wdm n LYS 47 Ca 0.38 0.15 0.12 0.00 -0.00 0.00 0.00 58.31 58.96 2wdm n LYS 47 Cb 0.33 -1.53 0.30 0.00 -0.00 0.00 0.00 35.03 34.13 2wdm n LYS 47 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 2wdm n LYS 48 N -1.09 0.01 -2.70 -1.58 4.76 -1.26 -4.70 118.16 111.60 2wdm n LYS 48 Ca 0.00 0.00 -0.42 0.00 -2.87 0.00 0.00 58.31 55.02 2wdm n LYS 48 Cb 0.03 -1.51 -0.03 0.00 -1.84 0.00 0.00 35.03 31.68 2wdm n LYS 48 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 2wdm s ASP 49 N -3.05 6.38 -0.21 4.39 -1.08 0.30 -4.85 116.67 118.55 2wdm s ASP 49 Ca 0.11 -0.14 0.15 0.00 -0.52 0.00 0.00 52.55 52.15 2wdm s ASP 49 Cb 0.18 -2.50 -0.23 0.00 -1.46 0.00 0.00 42.92 38.90 2wdm s ASP 49 CO 0.68 -1.38 0.01 1.41 0.52 0.00 0.00 175.17 176.40 2wdm n HIS 50 N 8.03 0.00 0.06 -5.34 8.25 -1.26 -3.75 115.22 121.21 2wdm n HIS 50 Ca 0.05 0.00 -0.00 0.00 -0.26 0.00 0.00 57.72 57.51 2wdm n HIS 50 Cb 0.48 -0.99 0.30 0.00 1.12 0.00 0.00 29.99 30.90 2wdm n HIS 50 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 2wdm h HIS 51 N 0.00 0.40 0.00 4.41 3.86 -2.00 -0.50 115.15 121.32 2wdm h HIS 51 Ca -0.55 -0.06 -0.09 0.00 -1.16 0.00 0.00 60.37 58.51 2wdm h HIS 51 Cb 2.17 -0.11 -0.01 0.00 1.06 0.00 0.00 27.41 30.52 2wdm h HIS 51 CO 0.01 0.52 -0.41 0.77 0.86 0.00 0.00 177.93 179.68 2wdm h SER 52 N 0.35 0.00 -0.62 2.45 0.02 -1.99 -2.98 113.55 110.78 2wdm h SER 52 Ca 0.06 0.00 -0.06 0.00 -0.84 0.00 0.00 61.79 60.95 2wdm h SER 52 Cb 0.49 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.00 2wdm h SER 52 CO 0.03 0.41 0.15 -0.74 -1.14 0.00 0.00 176.83 175.54 2wdm h HIS 53 N 0.00 1.04 -0.81 3.45 2.76 -1.23 -1.86 115.15 118.50 2wdm h HIS 53 Ca -0.00 -0.12 0.06 0.00 -2.20 0.00 0.00 60.37 58.10 2wdm h HIS 53 Cb 1.21 -0.29 -0.05 0.00 1.55 0.00 0.00 27.41 29.82 2wdm h HIS 53 CO 0.00 0.87 0.53 -0.09 -1.30 0.00 0.00 177.93 177.94 2wdm h ARG 54 N 0.91 0.89 0.00 5.26 2.43 -1.07 0.32 114.38 123.12 2wdm h ARG 54 Ca 0.19 -0.05 -0.01 0.00 -0.81 0.00 0.00 59.98 59.30 2wdm h ARG 54 Cb 0.35 -0.20 -0.00 0.00 -0.42 0.00 0.00 29.97 29.70 2wdm h ARG 54 CO 0.00 0.59 -0.05 0.78 -1.51 0.00 0.00 179.97 179.78 2wdm h GLY 55 N 0.92 0.00 0.38 2.80 0.00 -1.26 -2.29 103.07 103.62 2wdm h GLY 55 Ca 0.34 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.66 2wdm h GLY 55 CO -0.12 0.00 -0.14 -2.00 0.00 0.00 0.00 176.54 174.29 2wdm h LEU 56 N 0.00 -0.33 -1.49 3.11 5.85 -0.08 -1.90 115.31 120.46 2wdm h LEU 56 Ca -0.00 -0.14 0.29 0.00 0.84 0.00 0.00 57.88 58.87 2wdm h LEU 56 Cb 0.10 0.08 -0.09 0.00 0.37 0.00 0.00 40.66 41.13 2wdm h LEU 56 CO 0.01 0.15 0.71 -0.07 -0.34 0.00 0.00 178.44 178.90 2wdm h LEU 57 N -1.02 0.34 0.10 2.25 3.38 -1.13 0.18 115.31 119.41 2wdm h LEU 57 Ca -0.04 0.07 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 2wdm h LEU 57 Cb 0.45 0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.21 2wdm h LEU 57 CO 0.06 0.05 -0.05 0.24 0.09 0.00 0.00 178.44 178.84 2wdm h MET 58 N 0.29 -0.13 -0.93 1.13 2.86 -1.45 -2.18 114.93 114.52 2wdm h MET 58 Ca 0.60 0.01 0.16 0.00 -2.06 0.00 0.00 59.70 58.41 2wdm h MET 58 Cb 1.72 0.03 -0.10 0.00 0.06 0.00 0.00 31.60 33.31 2wdm h MET 58 CO -0.25 0.38 0.53 0.52 1.06 0.00 0.00 176.91 179.16 2wdm h MET 59 N -0.79 0.70 0.06 1.72 2.86 -0.26 -1.02 114.93 118.21 2wdm h MET 59 Ca -0.01 -0.04 -0.00 0.00 -2.06 0.00 0.00 59.70 57.58 2wdm h MET 59 Cb 0.57 -0.16 0.00 0.00 0.06 0.00 0.00 31.60 32.07 2wdm h MET 59 CO 0.02 0.46 -0.03 0.28 1.06 0.00 0.00 176.91 178.71 2wdm h VAL 60 N 0.72 1.06 -0.98 -2.22 2.07 -0.75 -2.34 116.25 113.83 2wdm h VAL 60 Ca 0.52 -0.42 0.19 0.00 0.82 0.00 0.00 66.70 67.81 2wdm h VAL 60 Cb 0.75 1.34 -0.09 0.00 -1.52 0.00 0.00 31.29 31.77 2wdm h VAL 60 CO -0.36 0.11 0.61 1.23 0.02 0.00 0.00 177.57 179.18 2wdm h GLY 61 N -0.27 1.45 0.80 2.17 0.00 -0.56 -0.85 103.07 105.80 2wdm h GLY 61 Ca -0.01 -0.30 -0.01 0.00 0.00 0.00 0.00 47.33 47.01 2wdm h GLY 61 CO 0.01 -0.03 -0.06 -1.61 0.00 0.00 0.00 176.54 174.86 2wdm h GLN 62 N 0.64 -0.15 -0.73 4.80 5.75 -0.95 -2.70 115.11 121.77 2wdm h GLN 62 Ca 0.54 0.01 0.06 0.00 -0.15 0.00 0.00 58.65 59.11 2wdm h GLN 62 Cb 1.00 0.03 -0.04 0.00 1.07 0.00 0.00 27.48 29.53 2wdm h GLN 62 CO -0.30 0.07 0.48 -0.09 -2.65 0.00 0.00 178.83 176.34 2wdm h ARG 63 N -0.36 0.75 0.64 1.69 2.43 -0.71 -2.63 114.38 116.18 2wdm h ARG 63 Ca -0.02 -0.04 -0.02 0.00 -0.81 0.00 0.00 59.98 59.08 2wdm h ARG 63 Cb 0.30 -0.17 -0.01 0.00 -0.42 0.00 0.00 29.97 29.67 2wdm h ARG 63 CO 0.03 0.49 -0.42 -0.09 -1.51 0.00 0.00 179.97 178.47 2wdm h ARG 64 N 0.77 -0.97 -0.40 0.20 2.43 -0.96 0.54 114.38 115.99 2wdm h ARG 64 Ca 0.31 0.07 0.07 0.00 -0.81 0.00 0.00 59.98 59.62 2wdm h ARG 64 Cb 0.24 0.22 -0.09 0.00 -0.42 0.00 0.00 29.97 29.92 2wdm h ARG 64 CO -0.10 -0.65 -0.42 0.00 -1.51 0.00 0.00 179.97 177.29 2wdm h ARG 65 N -1.01 -0.31 0.52 0.20 -0.00 -1.17 1.02 114.38 113.63 2wdm h ARG 65 Ca -0.08 0.02 -0.02 0.00 -0.50 0.00 0.00 59.98 59.41 2wdm h ARG 65 Cb 0.82 0.07 -0.02 0.00 0.00 0.00 0.00 29.97 30.85 2wdm h ARG 65 CO 0.06 -0.21 -0.43 -0.07 0.00 0.00 0.00 179.97 179.33 2wdm h LEU 66 N -0.33 -1.13 -0.93 3.04 4.07 -1.36 0.78 115.31 119.46 2wdm h LEU 66 Ca 0.14 0.08 0.17 0.00 0.08 0.00 0.00 57.88 58.35 2wdm h LEU 66 Cb 0.58 0.36 -0.10 0.00 1.08 0.00 0.00 40.66 42.58 2wdm h LEU 66 CO -0.57 -0.61 0.52 -0.07 -1.08 0.00 0.00 178.44 176.63 2wdm h LEU 67 N -0.93 0.65 -0.41 1.67 3.38 0.68 0.13 115.31 120.48 2wdm h LEU 67 Ca -0.06 0.10 -0.14 0.00 0.09 0.00 0.00 57.88 57.87 2wdm h LEU 67 Cb 0.80 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.52 2wdm h LEU 67 CO -0.01 0.25 -0.28 -0.09 0.09 0.00 0.00 178.44 178.40 2wdm h ARG 68 N 0.69 0.90 0.32 1.13 2.43 0.17 -0.18 114.38 119.84 2wdm h ARG 68 Ca 0.52 -0.43 -0.00 0.00 -0.81 0.00 0.00 59.98 59.26 2wdm h ARG 68 Cb 0.77 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.30 2wdm h ARG 68 CO -0.38 1.08 -0.28 -0.92 -1.51 0.00 0.00 179.97 177.96 2wdm h TYR 69 N 0.72 -0.75 -0.11 2.20 3.20 0.23 -1.39 116.97 121.08 2wdm h TYR 69 Ca 0.08 0.00 0.03 0.00 3.14 0.00 0.00 58.73 61.99 2wdm h TYR 69 Cb 0.86 0.29 -0.04 0.00 1.54 0.00 0.00 36.73 39.38 2wdm h TYR 69 CO 0.06 -0.41 -0.11 1.25 -1.64 0.00 0.00 178.16 177.31 2wdm h LEU 70 N -0.62 -0.33 -0.93 2.82 5.85 -0.78 1.05 115.31 122.37 2wdm h LEU 70 Ca -0.02 0.07 0.24 0.00 0.84 0.00 0.00 57.88 59.01 2wdm h LEU 70 Cb 0.55 0.16 -0.13 0.00 0.37 0.00 0.00 40.66 41.62 2wdm h LEU 70 CO -0.04 -0.14 0.45 -0.61 -0.34 0.00 0.00 178.44 177.76 2wdm h GLN 71 N -0.13 0.41 0.19 1.25 4.15 -0.79 0.94 115.11 121.13 2wdm h GLN 71 Ca 0.08 -0.02 -0.01 0.00 0.77 0.00 0.00 58.65 59.46 2wdm h GLN 71 Cb 0.24 -0.09 0.00 0.00 0.21 0.00 0.00 27.48 27.84 2wdm h GLN 71 CO -0.19 0.27 -0.09 -0.09 -1.93 0.00 0.00 178.83 176.80 2wdm h ARG 72 N 0.42 -0.25 0.00 1.69 2.43 -0.28 -2.95 114.38 115.44 2wdm h ARG 72 Ca 0.60 0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.79 2wdm h ARG 72 Cb 1.18 0.06 0.00 0.00 -0.42 0.00 0.00 29.97 30.79 2wdm h ARG 72 CO -0.54 0.04 0.00 0.39 -1.51 0.00 0.00 179.97 178.35 2wdm n GLU 73 N -4.94 0.10 0.00 0.20 -0.58 0.36 -4.35 120.64 111.42 2wdm n GLU 73 Ca -0.06 0.05 0.00 0.00 -0.42 0.00 0.00 57.16 56.74 2wdm n GLU 73 Cb 0.20 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.57 2wdm n GLU 73 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 2wdm n ASP 74 N -1.06 0.00 -0.07 1.62 2.03 0.31 -4.98 116.55 114.41 2wdm n ASP 74 Ca 0.02 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.33 2wdm n ASP 74 Cb 0.02 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.42 2wdm n ASP 74 CO 0.00 0.00 0.00 -0.81 -1.92 0.00 0.00 177.20 174.47 2wdm n PRO 75 N 0.00 0.13 0.00 -0.67 -0.04 -1.11 -3.28 135.00 130.02 2wdm n PRO 75 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 2wdm n PRO 75 Cb 0.00 -1.01 0.00 0.00 -0.04 0.00 0.00 33.50 32.45 2wdm n PRO 75 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 2wdm n GLU 76 N -0.38 0.00 0.00 0.54 4.07 -1.26 -4.45 120.64 119.16 2wdm n GLU 76 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 2wdm n GLU 76 Cb 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.38 2wdm n GLU 76 CO 0.00 0.00 0.00 2.89 -0.06 0.00 0.00 177.13 179.96 2wdm n ARG 77 N -0.06 0.00 0.05 5.31 1.85 -1.25 0.29 116.66 122.84 2wdm n ARG 77 Ca 0.00 0.05 -0.05 0.00 -1.00 0.00 0.00 57.85 56.85 2wdm n ARG 77 Cb 0.00 -1.55 -0.03 0.00 -1.05 0.00 0.00 32.46 29.83 2wdm n ARG 77 CO 0.00 0.00 0.00 -0.92 -0.01 0.00 0.00 177.63 176.70 2wdm h TYR 78 N 0.00 -0.22 -0.22 2.89 3.20 -1.81 -2.43 116.97 118.38 2wdm h TYR 78 Ca 0.00 -0.01 0.06 0.00 3.14 0.00 0.00 58.73 61.92 2wdm h TYR 78 Cb 0.09 0.07 -0.07 0.00 1.54 0.00 0.00 36.73 38.37 2wdm h TYR 78 CO 0.00 -0.05 -0.23 0.00 -1.64 0.00 0.00 178.16 176.24 2wdm h ARG 79 N -1.04 -0.24 -0.68 1.82 3.08 -0.38 0.40 114.38 117.34 2wdm h ARG 79 Ca -0.02 0.02 0.14 0.00 0.07 0.00 0.00 59.98 60.18 2wdm h ARG 79 Cb 0.27 0.05 -0.13 0.00 0.08 0.00 0.00 29.97 30.25 2wdm h ARG 79 CO 0.04 -0.16 -0.13 0.00 -1.07 0.00 0.00 179.97 178.66 2wdm h ALA 80 N 0.80 0.51 0.24 0.04 0.00 -1.63 0.88 119.26 120.10 2wdm h ALA 80 Ca 0.13 0.25 -0.01 0.00 0.00 0.00 0.00 54.91 55.28 2wdm h ALA 80 Cb 0.45 0.48 0.00 0.00 0.00 0.00 0.00 17.79 18.72 2wdm h ALA 80 CO -0.37 -0.42 -0.12 1.25 0.00 0.00 0.00 179.25 179.60 2wdm h LEU 81 N 0.02 -0.27 -1.14 0.00 5.85 -0.79 -1.97 115.31 117.02 2wdm h LEU 81 Ca 0.34 0.01 0.40 0.00 0.84 0.00 0.00 57.88 59.46 2wdm h LEU 81 Cb 0.53 0.07 -0.15 0.00 0.37 0.00 0.00 40.66 41.48 2wdm h LEU 81 CO -0.67 0.15 0.65 -0.29 -0.34 0.00 0.00 178.44 177.95 2wdm h ILE 82 N -1.02 0.13 0.06 4.05 -0.00 -0.15 0.53 117.51 121.11 2wdm h ILE 82 Ca -0.03 -0.04 -0.00 0.00 -0.00 0.00 0.00 64.86 64.78 2wdm h ILE 82 Cb 0.25 -0.01 0.00 0.00 -0.00 0.00 0.00 36.82 37.06 2wdm h ILE 82 CO 0.05 0.02 -0.03 -0.08 -0.00 0.00 0.00 178.15 178.12 2wdm h GLU 83 N 0.12 -0.08 0.00 2.19 4.81 -0.89 0.21 114.58 120.94 2wdm h GLU 83 Ca 0.81 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 60.04 2wdm h GLU 83 Cb 2.19 0.02 0.00 0.00 0.63 0.00 0.00 28.75 31.59 2wdm h GLU 83 CO -0.60 0.40 0.15 1.63 -0.73 0.00 0.00 179.01 179.86 2wdm n LYS 84 N -4.89 0.11 -0.00 1.92 5.02 0.18 -0.03 118.16 120.46 2wdm n LYS 84 Ca -0.09 0.59 0.01 0.00 -2.02 0.00 0.00 58.31 56.81 2wdm n LYS 84 Cb 0.26 -2.01 -0.01 0.00 -0.02 0.00 0.00 35.03 33.25 2wdm n LYS 84 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 2wdm n LEU 85 N -2.12 0.09 -2.55 -0.35 4.77 -0.60 -5.07 117.00 111.17 2wdm n LEU 85 Ca -0.01 -0.45 -0.01 0.00 -0.03 0.00 0.00 56.01 55.51 2wdm n LEU 85 Cb 0.18 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.27 2wdm n LEU 85 CO 0.07 0.02 -0.37 0.61 -1.33 0.00 0.00 177.39 176.40 2wdm n GLY 86 N 1.19 -3.76 2.29 -0.72 0.00 0.95 -5.07 105.19 100.07 2wdm n GLY 86 Ca 0.00 0.45 -0.17 0.00 0.00 0.00 0.00 46.02 46.30 2wdm n GLY 86 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2wdm n ILE 87 N 0.49 0.00 -1.83 -0.61 5.41 -0.32 -5.00 119.36 117.50 2wdm n ILE 87 Ca 0.01 -1.64 -0.01 0.00 1.00 0.00 0.00 62.75 62.11 2wdm n ILE 87 Cb 0.05 0.62 -0.01 0.00 -0.71 0.00 0.00 39.64 39.60 2wdm n ILE 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 2wdm n ARG 88 N -0.60 -1.17 0.00 0.38 1.74 -1.26 -4.94 116.66 110.81 2wdm n ARG 88 Ca -0.03 1.26 0.08 0.00 -0.77 0.00 0.00 57.85 58.40 2wdm n ARG 88 Cb 0.42 -2.23 0.07 0.00 -1.02 0.00 0.00 32.46 29.70 2wdm n ARG 88 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52