#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wdk s ILE 3 N 0.00 -0.11 0.49 0.52 -0.00 -1.26 -5.13 121.20 115.70 2wdk s ILE 3 Ca 0.00 -1.79 -0.19 0.00 -0.00 0.00 0.00 60.65 58.67 2wdk s ILE 3 Cb 0.00 -0.85 -0.13 0.00 -0.00 0.00 0.00 42.46 41.48 2wdk s ILE 3 CO 0.00 -0.81 0.17 0.35 -0.00 0.00 0.00 174.94 174.65 2wdk n THR 4 N 3.38 0.92 0.29 8.37 -2.24 -1.26 -4.65 114.28 119.10 2wdk n THR 4 Ca 0.21 -0.50 0.16 0.00 -2.27 0.00 0.00 64.05 61.65 2wdk n THR 4 Cb 0.47 -0.24 0.90 0.00 -2.10 0.00 0.00 70.33 69.37 2wdk n THR 4 CO 0.00 0.00 0.00 0.07 -0.57 0.00 0.00 175.07 174.57 2wdk h LYS 5 N 0.23 0.00 0.37 -0.78 2.10 -2.00 -1.78 116.57 114.71 2wdk h LYS 5 Ca -0.41 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.22 2wdk h LYS 5 Cb 1.43 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.76 2wdk h LYS 5 CO 0.45 0.05 -0.18 0.93 -2.00 0.00 0.00 179.45 178.70 2wdk h GLU 6 N 0.00 -0.48 -0.72 0.07 5.08 -2.00 0.34 114.58 116.87 2wdk h GLU 6 Ca -0.00 0.03 0.16 0.00 -1.00 0.00 0.00 59.36 58.55 2wdk h GLU 6 Cb 0.17 0.11 -0.11 0.00 0.50 0.00 0.00 28.75 29.42 2wdk h GLU 6 CO 0.01 -0.26 0.12 1.49 -1.00 0.00 0.00 179.01 179.37 2wdk h GLU 7 N -0.61 0.21 0.69 2.33 4.81 -1.66 -2.22 114.58 118.12 2wdk h GLU 7 Ca -0.05 -0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.13 2wdk h GLU 7 Cb 0.45 -0.05 0.01 0.00 0.63 0.00 0.00 28.75 29.79 2wdk h GLU 7 CO 0.08 0.14 -0.33 -0.22 -0.73 0.00 0.00 179.01 177.95 2wdk h LYS 8 N 0.21 -0.89 -0.89 1.92 3.64 -0.95 -3.20 116.57 116.41 2wdk h LYS 8 Ca 0.40 0.06 0.09 0.00 -1.27 0.00 0.00 60.65 59.94 2wdk h LYS 8 Cb 0.69 0.20 -0.11 0.00 -0.41 0.00 0.00 32.23 32.60 2wdk h LYS 8 CO -0.54 -0.60 -0.48 1.04 -2.27 0.00 0.00 179.45 176.60 2wdk n GLN 9 N -4.50 -0.35 -0.14 1.90 1.13 0.12 -0.52 117.38 115.02 2wdk n GLN 9 Ca -0.12 1.35 -0.04 0.00 -1.94 0.00 0.00 57.00 56.26 2wdk n GLN 9 Cb 0.37 -1.98 -0.03 0.00 0.11 0.00 0.00 30.24 28.70 2wdk n GLN 9 CO 0.00 0.00 0.00 1.17 -1.44 0.00 0.00 177.06 176.79 2wdk n LYS 10 N -5.15 -0.14 -0.33 -1.09 3.00 -0.97 0.14 118.16 113.60 2wdk n LYS 10 Ca 0.03 1.13 0.03 0.00 -0.00 0.00 0.00 58.31 59.51 2wdk n LYS 10 Cb 0.26 -1.69 0.11 0.00 0.00 0.00 0.00 35.03 33.71 2wdk n LYS 10 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 2wdk h VAL 11 N 0.00 0.07 0.56 3.15 2.07 -0.79 -1.33 116.25 119.97 2wdk h VAL 11 Ca 0.05 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.55 2wdk h VAL 11 Cb 0.13 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 29.96 2wdk h VAL 11 CO -0.31 0.00 -0.43 0.40 0.02 0.00 0.00 177.57 177.26 2wdk h ILE 12 N -0.01 0.00 0.00 4.57 2.04 0.76 -1.95 117.51 122.92 2wdk h ILE 12 Ca 0.42 0.00 0.00 0.00 1.00 0.00 0.00 64.86 66.28 2wdk h ILE 12 Cb 0.66 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.74 2wdk h ILE 12 CO -0.95 0.00 0.00 0.00 0.00 0.00 0.00 178.15 177.20 2wdk n GLN 13 N -5.05 0.32 -0.00 2.37 6.02 0.62 -0.88 117.38 120.78 2wdk n GLN 13 Ca -0.11 0.00 0.04 0.00 -0.01 0.00 0.00 57.00 56.91 2wdk n GLN 13 Cb 0.41 -1.06 -0.05 0.00 1.02 0.00 0.00 30.24 30.57 2wdk n GLN 13 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 2wdk n GLU 14 N -0.19 3.95 0.00 -1.09 4.07 -0.74 -4.67 120.64 121.97 2wdk n GLU 14 Ca 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 57.16 57.09 2wdk n GLU 14 Cb 0.03 -0.90 0.00 0.00 -0.06 0.00 0.00 31.44 30.51 2wdk n GLU 14 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 2wdk n PHE 15 N -1.25 0.00 -1.63 4.31 3.01 -0.06 -5.02 117.46 116.81 2wdk n PHE 15 Ca 0.01 0.00 -0.43 0.00 1.01 0.00 0.00 57.45 58.04 2wdk n PHE 15 Cb 0.13 0.00 -0.03 0.00 -0.01 0.00 0.00 39.48 39.57 2wdk n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2wdk n ALA 16 N -0.57 1.65 -0.39 4.37 0.00 -0.31 -4.54 120.51 120.72 2wdk n ALA 16 Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.45 2wdk n ALA 16 Cb 0.00 -2.78 0.00 0.00 0.00 0.00 0.00 19.45 16.67 2wdk n ALA 16 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2wdk n ARG 17 N 8.06 0.00 -4.05 0.00 5.12 -1.26 -4.49 116.66 120.04 2wdk n ARG 17 Ca 0.25 0.75 -0.31 0.00 -1.93 0.00 0.00 57.85 56.61 2wdk n ARG 17 Cb 0.42 -1.30 -0.06 0.00 -1.16 0.00 0.00 32.46 30.35 2wdk n ARG 17 CO 0.00 0.00 0.00 -0.59 -1.93 0.00 0.00 177.63 175.11 2wdk s PHE 18 N -2.21 3.26 1.06 -1.55 -0.12 -1.26 -5.06 117.98 112.09 2wdk s PHE 18 Ca 0.00 0.13 -0.22 0.00 -0.05 0.00 0.00 56.93 56.79 2wdk s PHE 18 Cb 0.00 -1.67 -0.03 0.00 -0.63 0.00 0.00 43.02 40.69 2wdk s PHE 18 CO 0.00 0.54 -0.63 -2.30 -0.05 0.00 0.00 175.22 172.77 2wdk n PRO 19 N 0.62 -0.82 -0.05 1.99 -0.02 -1.26 -2.15 135.00 133.31 2wdk n PRO 19 Ca -0.09 -0.23 0.00 0.00 -2.02 0.00 0.00 63.50 61.16 2wdk n PRO 19 Cb 0.52 -1.40 0.00 0.00 -0.02 0.00 0.00 33.50 32.60 2wdk n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2wdk n GLY 20 N 2.66 0.51 3.57 -1.23 0.00 -1.26 -4.88 105.19 104.56 2wdk n GLY 20 Ca -0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 2wdk n GLY 20 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2wdk s ASP 21 N -2.35 5.42 -0.23 1.61 3.68 -0.91 -4.77 116.67 119.11 2wdk s ASP 21 Ca 0.00 0.68 0.06 0.00 2.13 0.00 0.00 52.55 55.41 2wdk s ASP 21 Cb 0.00 -2.53 -0.20 0.00 -1.45 0.00 0.00 42.92 38.75 2wdk s ASP 21 CO 0.00 -2.20 -0.10 0.35 0.13 0.00 0.00 175.17 173.35 2wdk n THR 22 N 7.32 1.48 0.00 1.71 -2.24 -1.26 -4.58 114.28 116.71 2wdk n THR 22 Ca 0.22 -0.66 0.00 0.00 -2.27 0.00 0.00 64.05 61.35 2wdk n THR 22 Cb 0.51 -1.18 0.00 0.00 -2.10 0.00 0.00 70.33 67.56 2wdk n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2wdk n GLY 23 N 2.10 1.67 1.35 3.38 0.00 -1.26 -4.79 105.19 107.64 2wdk n GLY 23 Ca -0.41 0.00 0.17 0.00 0.00 0.00 0.00 46.02 45.78 2wdk n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2wdk n SER 24 N 0.00 -7.69 -0.03 1.61 2.88 -1.26 -3.87 113.62 105.26 2wdk n SER 24 Ca 0.00 1.18 -0.01 0.00 -1.33 0.00 0.00 58.87 58.71 2wdk n SER 24 Cb 0.00 -4.51 -0.00 0.00 -0.75 0.00 0.00 64.21 58.95 2wdk n SER 24 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 2wdk h THR 25 N -1.31 0.00 -0.20 2.46 2.02 -1.98 -2.95 112.91 110.95 2wdk h THR 25 Ca -0.14 -0.50 0.06 0.00 0.77 0.00 0.00 66.41 66.60 2wdk h THR 25 Cb 1.28 0.00 -0.01 0.00 -1.74 0.00 0.00 68.15 67.68 2wdk h THR 25 CO 0.06 0.00 0.83 -0.33 0.37 0.00 0.00 175.52 176.45 2wdk h GLU 26 N -0.50 0.00 0.06 6.66 5.08 -1.90 0.31 114.58 124.29 2wdk h GLU 26 Ca 0.00 0.00 -0.36 0.00 -1.00 0.00 0.00 59.36 58.00 2wdk h GLU 26 Cb 0.06 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.27 2wdk h GLU 26 CO 0.00 0.00 -2.06 0.28 -1.00 0.00 0.00 179.01 176.23 2wdk n VAL 27 N -2.81 1.64 -0.14 3.13 0.31 -1.25 -3.40 118.33 115.80 2wdk n VAL 27 Ca 0.04 -0.49 0.18 0.00 -0.01 0.00 0.00 64.34 64.06 2wdk n VAL 27 Cb 0.91 -1.73 0.56 0.00 -0.91 0.00 0.00 33.84 32.68 2wdk n VAL 27 CO 0.00 0.00 0.00 1.56 -1.32 0.00 0.00 176.83 177.07 2wdk h GLN 28 N -0.26 0.29 0.12 5.55 4.20 -0.23 0.14 115.11 124.91 2wdk h GLN 28 Ca -0.48 -0.02 -0.01 0.00 0.06 0.00 0.00 58.65 58.20 2wdk h GLN 28 Cb 1.82 -0.06 0.00 0.00 0.30 0.00 0.00 27.48 29.54 2wdk h GLN 28 CO -0.07 0.19 -0.06 0.28 -0.67 0.00 0.00 178.83 178.50 2wdk h VAL 29 N 0.29 0.77 -0.57 -0.54 2.07 -1.54 0.06 116.25 116.79 2wdk h VAL 29 Ca 0.36 -1.27 0.14 0.00 0.82 0.00 0.00 66.70 66.75 2wdk h VAL 29 Cb 1.00 1.36 -0.03 0.00 -1.52 0.00 0.00 31.29 32.10 2wdk h VAL 29 CO -0.09 0.22 0.40 0.00 0.02 0.00 0.00 177.57 178.12 2wdk h ALA 30 N -0.46 2.30 -0.01 1.67 0.00 -1.48 0.65 119.26 121.93 2wdk h ALA 30 Ca -0.02 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 54.80 2wdk h ALA 30 Cb 0.49 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.28 2wdk h ALA 30 CO 0.03 -0.46 -0.32 1.25 0.00 0.00 0.00 179.25 179.75 2wdk h LEU 31 N 0.17 0.30 0.05 0.00 5.85 -1.02 -3.04 115.31 117.62 2wdk h LEU 31 Ca 0.27 -0.76 0.00 0.00 0.84 0.00 0.00 57.88 58.24 2wdk h LEU 31 Cb 0.85 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.78 2wdk h LEU 31 CO -0.04 1.02 -0.05 -0.07 -0.34 0.00 0.00 178.44 178.95 2wdk h LEU 32 N -0.39 -0.13 -0.63 2.25 3.38 0.92 -2.85 115.31 117.85 2wdk h LEU 32 Ca -0.04 0.01 0.07 0.00 0.09 0.00 0.00 57.88 58.01 2wdk h LEU 32 Cb 1.06 0.05 -0.10 0.00 0.09 0.00 0.00 40.66 41.76 2wdk h LEU 32 CO 0.06 -0.08 -0.56 0.74 0.09 0.00 0.00 178.44 178.70 2wdk h THR 33 N -0.11 0.01 -0.20 0.22 2.02 0.13 0.12 112.91 115.10 2wdk h THR 33 Ca 0.00 0.00 0.06 0.00 0.77 0.00 0.00 66.41 67.24 2wdk h THR 33 Cb 0.11 0.01 -0.01 0.00 -1.74 0.00 0.00 68.15 66.52 2wdk h THR 33 CO -0.02 0.00 0.17 -0.07 0.37 0.00 0.00 175.52 175.97 2wdk h LEU 34 N -0.24 0.00 -0.49 2.58 4.07 -1.44 0.95 115.31 120.74 2wdk h LEU 34 Ca 0.12 0.00 -0.17 0.00 0.08 0.00 0.00 57.88 57.91 2wdk h LEU 34 Cb 0.53 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 42.26 2wdk h LEU 34 CO -0.73 0.00 -0.74 0.03 -1.08 0.00 0.00 178.44 175.92 2wdk h ARG 35 N 0.00 0.14 0.42 1.13 3.08 -0.60 -2.57 114.38 115.98 2wdk h ARG 35 Ca 0.09 -0.13 -0.02 0.00 0.07 0.00 0.00 59.98 60.00 2wdk h ARG 35 Cb 0.43 0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.51 2wdk h ARG 35 CO -0.00 0.82 -0.20 0.82 -1.07 0.00 0.00 179.97 180.34 2wdk h ILE 36 N 0.09 0.18 -1.02 2.04 2.04 0.51 -2.05 117.51 119.30 2wdk h ILE 36 Ca -0.02 -0.62 0.25 0.00 1.00 0.00 0.00 64.86 65.47 2wdk h ILE 36 Cb 1.30 0.28 -0.10 0.00 -0.74 0.00 0.00 36.82 37.57 2wdk h ILE 36 CO 0.11 0.04 0.65 0.78 0.00 0.00 0.00 178.15 179.73 2wdk h ASN 37 N -1.09 0.50 0.43 1.72 -0.26 -1.14 1.57 115.58 117.31 2wdk h ASN 37 Ca -0.06 0.09 -0.02 0.00 -0.56 0.00 0.00 56.30 55.75 2wdk h ASN 37 Cb 0.50 0.01 0.00 0.00 -1.06 0.00 0.00 38.32 37.76 2wdk h ASN 37 CO 0.09 0.11 -0.21 0.03 -1.06 0.00 0.00 177.43 176.40 2wdk h ARG 38 N 0.45 -0.55 -0.93 0.81 2.47 -1.46 -2.78 114.38 112.39 2wdk h ARG 38 Ca 0.59 0.04 0.21 0.00 -1.26 0.00 0.00 59.98 59.56 2wdk h ARG 38 Cb 1.39 0.13 -0.07 0.00 -1.65 0.00 0.00 29.97 29.77 2wdk h ARG 38 CO -0.31 -0.37 0.61 1.25 0.56 0.00 0.00 179.97 181.71 2wdk h LEU 39 N -0.67 0.42 0.10 3.04 6.46 -0.33 -1.58 115.31 122.75 2wdk h LEU 39 Ca -0.06 0.05 0.02 0.00 -0.12 0.00 0.00 57.88 57.77 2wdk h LEU 39 Cb 0.44 -0.03 -0.05 0.00 -0.73 0.00 0.00 40.66 40.30 2wdk h LEU 39 CO 0.10 0.16 -0.39 -1.28 -0.62 0.00 0.00 178.44 176.40 2wdk h SER 40 N 0.41 -1.15 -0.80 1.25 0.87 0.23 -0.79 113.55 113.57 2wdk h SER 40 Ca 0.49 0.13 0.01 0.00 -1.23 0.00 0.00 61.79 61.19 2wdk h SER 40 Cb 1.22 0.44 -0.04 0.00 -0.44 0.00 0.00 62.40 63.57 2wdk h SER 40 CO -0.19 -0.46 0.53 -0.33 -0.53 0.00 0.00 176.83 175.84 2wdk h GLU 41 N -0.61 1.05 0.37 2.24 3.07 -1.02 -1.75 114.58 117.94 2wdk h GLU 41 Ca 0.03 -0.06 -0.01 0.00 -0.50 0.00 0.00 59.36 58.82 2wdk h GLU 41 Cb 0.65 -0.24 -0.01 0.00 -0.84 0.00 0.00 28.75 28.31 2wdk h GLU 41 CO -0.24 0.69 -0.27 1.25 -1.40 0.00 0.00 179.01 179.04 2wdk h HIS 42 N 1.08 -0.73 -0.88 4.33 -0.00 -1.02 -2.45 115.15 115.48 2wdk h HIS 42 Ca 0.30 -0.00 0.07 0.00 -0.00 0.00 0.00 60.37 60.74 2wdk h HIS 42 Cb -0.11 0.27 -0.07 0.00 -0.00 0.00 0.00 27.41 27.50 2wdk h HIS 42 CO -0.00 -0.41 0.54 -0.07 -0.00 0.00 0.00 177.93 177.99 2wdk h LEU 43 N -0.64 0.83 -1.99 0.26 3.38 -0.98 -0.78 115.31 115.39 2wdk h LEU 43 Ca -0.03 0.03 0.15 0.00 0.09 0.00 0.00 57.88 58.11 2wdk h LEU 43 Cb 0.55 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.14 2wdk h LEU 43 CO 0.01 0.51 0.46 0.50 0.09 0.00 0.00 178.44 180.01 2wdk h LYS 44 N 0.95 0.00 0.07 1.13 3.64 -0.85 0.05 116.57 121.56 2wdk h LYS 44 Ca 0.40 0.00 -0.37 0.00 -1.27 0.00 0.00 60.65 59.41 2wdk h LYS 44 Cb 0.24 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 32.02 2wdk h LYS 44 CO -0.20 0.00 -2.15 0.28 -2.27 0.00 0.00 179.45 175.11 2wdk n VAL 45 N -3.96 1.66 -2.78 2.00 0.31 -0.38 -4.50 118.33 110.68 2wdk n VAL 45 Ca 0.10 -0.59 -0.33 0.00 -0.01 0.00 0.00 64.34 63.52 2wdk n VAL 45 Cb 0.67 -1.64 -0.01 0.00 -0.91 0.00 0.00 33.84 31.95 2wdk n VAL 45 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 2wdk n HIS 46 N -3.48 3.53 0.00 3.52 8.25 -0.72 -4.84 115.22 121.48 2wdk n HIS 46 Ca -0.38 -3.38 0.00 0.00 -0.26 0.00 0.00 57.72 53.70 2wdk n HIS 46 Cb 1.00 -0.75 0.00 0.00 1.12 0.00 0.00 29.99 31.36 2wdk n HIS 46 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 2wdk n LYS 47 N -0.20 0.00 0.00 -0.41 0.00 -0.04 0.11 118.16 117.62 2wdk n LYS 47 Ca 0.38 0.13 0.12 0.00 -0.00 0.00 0.00 58.31 58.94 2wdk n LYS 47 Cb 0.35 -1.54 0.29 0.00 -0.00 0.00 0.00 35.03 34.14 2wdk n LYS 47 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 2wdk n LYS 48 N -1.06 0.05 -2.70 -1.58 4.76 -1.26 -4.69 118.16 111.68 2wdk n LYS 48 Ca 0.00 -0.03 -0.42 0.00 -2.87 0.00 0.00 58.31 54.99 2wdk n LYS 48 Cb 0.04 -1.50 -0.03 0.00 -1.84 0.00 0.00 35.03 31.69 2wdk n LYS 48 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 2wdk s ASP 49 N -2.97 6.38 -0.21 4.39 -1.08 0.30 -4.85 116.67 118.64 2wdk s ASP 49 Ca 0.12 -0.14 0.15 0.00 -0.52 0.00 0.00 52.55 52.17 2wdk s ASP 49 Cb 0.18 -2.50 -0.23 0.00 -1.46 0.00 0.00 42.92 38.90 2wdk s ASP 49 CO 0.67 -1.39 0.02 1.41 0.52 0.00 0.00 175.17 176.40 2wdk n HIS 50 N 8.05 0.00 0.00 -5.34 8.25 -1.26 -3.77 115.22 121.16 2wdk n HIS 50 Ca 0.05 0.00 -0.01 0.00 -0.26 0.00 0.00 57.72 57.50 2wdk n HIS 50 Cb 0.48 -1.00 0.28 0.00 1.12 0.00 0.00 29.99 30.87 2wdk n HIS 50 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 2wdk h HIS 51 N 0.00 0.54 0.00 4.41 3.86 -2.00 -0.61 115.15 121.35 2wdk h HIS 51 Ca -0.55 -0.07 -0.10 0.00 -1.16 0.00 0.00 60.37 58.49 2wdk h HIS 51 Cb 2.18 -0.15 -0.01 0.00 1.06 0.00 0.00 27.41 30.49 2wdk h HIS 51 CO 0.01 0.57 -0.48 0.77 0.86 0.00 0.00 177.93 179.65 2wdk h SER 52 N 0.48 0.00 -0.62 2.45 0.02 -1.99 -2.92 113.55 110.97 2wdk h SER 52 Ca 0.10 0.00 -0.05 0.00 -0.84 0.00 0.00 61.79 61.00 2wdk h SER 52 Cb 0.40 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 62.92 2wdk h SER 52 CO 0.02 0.48 0.20 -0.74 -1.14 0.00 0.00 176.83 175.65 2wdk h HIS 53 N 0.00 1.00 -0.84 3.45 2.76 -1.25 -1.70 115.15 118.57 2wdk h HIS 53 Ca -0.00 -0.10 0.07 0.00 -2.20 0.00 0.00 60.37 58.13 2wdk h HIS 53 Cb 1.20 -0.29 -0.05 0.00 1.55 0.00 0.00 27.41 29.82 2wdk h HIS 53 CO 0.00 0.82 0.55 -0.09 -1.30 0.00 0.00 177.93 177.91 2wdk h ARG 54 N 0.89 0.89 0.00 5.26 2.43 -1.06 0.39 114.38 123.18 2wdk h ARG 54 Ca 0.20 -0.05 -0.01 0.00 -0.81 0.00 0.00 59.98 59.31 2wdk h ARG 54 Cb 0.29 -0.20 -0.00 0.00 -0.42 0.00 0.00 29.97 29.64 2wdk h ARG 54 CO -0.01 0.59 -0.04 0.78 -1.51 0.00 0.00 179.97 179.78 2wdk h GLY 55 N 0.91 0.00 0.40 2.80 0.00 -1.22 -2.10 103.07 103.86 2wdk h GLY 55 Ca 0.36 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.68 2wdk h GLY 55 CO -0.13 0.00 -0.13 -2.00 0.00 0.00 0.00 176.54 174.27 2wdk h LEU 56 N 0.00 -0.32 -1.59 3.11 5.85 0.12 -1.91 115.31 120.58 2wdk h LEU 56 Ca -0.00 -0.17 0.27 0.00 0.84 0.00 0.00 57.88 58.81 2wdk h LEU 56 Cb 0.07 0.08 -0.07 0.00 0.37 0.00 0.00 40.66 41.11 2wdk h LEU 56 CO 0.01 0.17 0.69 -0.07 -0.34 0.00 0.00 178.44 178.89 2wdk h LEU 57 N -0.98 0.30 0.10 2.25 3.38 -1.04 0.10 115.31 119.42 2wdk h LEU 57 Ca -0.04 0.05 -0.00 0.00 0.09 0.00 0.00 57.88 57.98 2wdk h LEU 57 Cb 0.47 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.22 2wdk h LEU 57 CO 0.06 0.07 -0.05 0.24 0.09 0.00 0.00 178.44 178.86 2wdk h MET 58 N 0.28 -0.13 -0.84 1.13 2.86 -1.41 -2.22 114.93 114.60 2wdk h MET 58 Ca 0.54 0.01 0.15 0.00 -2.06 0.00 0.00 59.70 58.35 2wdk h MET 58 Cb 1.61 0.03 -0.10 0.00 0.06 0.00 0.00 31.60 33.20 2wdk h MET 58 CO -0.19 0.38 0.41 0.52 1.06 0.00 0.00 176.91 179.10 2wdk h MET 59 N -0.79 0.56 0.08 1.72 2.86 -0.33 -0.97 114.93 118.06 2wdk h MET 59 Ca -0.01 -0.03 -0.00 0.00 -2.06 0.00 0.00 59.70 57.59 2wdk h MET 59 Cb 0.57 -0.13 0.00 0.00 0.06 0.00 0.00 31.60 32.11 2wdk h MET 59 CO 0.02 0.37 -0.04 0.28 1.06 0.00 0.00 176.91 178.61 2wdk h VAL 60 N 0.58 1.02 -0.98 -2.22 2.07 -0.89 -2.21 116.25 113.61 2wdk h VAL 60 Ca 0.47 -0.34 0.21 0.00 0.82 0.00 0.00 66.70 67.86 2wdk h VAL 60 Cb 0.69 1.24 -0.09 0.00 -1.52 0.00 0.00 31.29 31.61 2wdk h VAL 60 CO -0.39 0.08 0.62 1.23 0.02 0.00 0.00 177.57 179.14 2wdk h GLY 61 N -0.25 1.39 0.75 2.17 0.00 -0.59 -0.76 103.07 105.77 2wdk h GLY 61 Ca -0.01 -0.28 -0.01 0.00 0.00 0.00 0.00 47.33 47.04 2wdk h GLY 61 CO 0.02 -0.06 -0.05 -1.61 0.00 0.00 0.00 176.54 174.84 2wdk h GLN 62 N 0.58 -0.14 -0.76 4.80 5.75 -0.87 -2.77 115.11 121.70 2wdk h GLN 62 Ca 0.55 0.01 0.08 0.00 -0.15 0.00 0.00 58.65 59.13 2wdk h GLN 62 Cb 1.10 0.03 -0.05 0.00 1.07 0.00 0.00 27.48 29.64 2wdk h GLN 62 CO -0.30 0.12 0.50 -0.09 -2.65 0.00 0.00 178.83 176.41 2wdk h ARG 63 N -0.40 0.74 0.62 1.69 2.43 -0.59 -2.63 114.38 116.25 2wdk h ARG 63 Ca -0.01 -0.04 -0.02 0.00 -0.81 0.00 0.00 59.98 59.09 2wdk h ARG 63 Cb 0.33 -0.17 -0.01 0.00 -0.42 0.00 0.00 29.97 29.70 2wdk h ARG 63 CO 0.02 0.49 -0.42 -0.09 -1.51 0.00 0.00 179.97 178.46 2wdk h ARG 64 N 0.77 -0.96 -0.43 0.20 2.43 -0.99 0.60 114.38 115.99 2wdk h ARG 64 Ca 0.34 0.07 0.08 0.00 -0.81 0.00 0.00 59.98 59.65 2wdk h ARG 64 Cb 0.32 0.22 -0.09 0.00 -0.42 0.00 0.00 29.97 30.00 2wdk h ARG 64 CO -0.12 -0.64 -0.38 0.00 -1.51 0.00 0.00 179.97 177.32 2wdk h ARG 65 N -1.00 -0.27 0.56 0.20 -0.00 -1.21 1.25 114.38 113.91 2wdk h ARG 65 Ca -0.08 0.02 -0.02 0.00 -0.50 0.00 0.00 59.98 59.40 2wdk h ARG 65 Cb 0.82 0.06 -0.01 0.00 0.00 0.00 0.00 29.97 30.84 2wdk h ARG 65 CO 0.05 -0.18 -0.44 -0.07 0.00 0.00 0.00 179.97 179.33 2wdk h LEU 66 N -0.28 -1.18 -0.95 3.04 4.07 -1.34 0.83 115.31 119.50 2wdk h LEU 66 Ca 0.16 0.08 0.20 0.00 0.08 0.00 0.00 57.88 58.41 2wdk h LEU 66 Cb 0.56 0.37 -0.11 0.00 1.08 0.00 0.00 40.66 42.56 2wdk h LEU 66 CO -0.58 -0.63 0.52 -0.07 -1.08 0.00 0.00 178.44 176.61 2wdk h LEU 67 N -0.97 0.60 -0.43 1.67 3.38 0.81 0.99 115.31 121.36 2wdk h LEU 67 Ca -0.07 0.12 -0.15 0.00 0.09 0.00 0.00 57.88 57.86 2wdk h LEU 67 Cb 0.81 0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.58 2wdk h LEU 67 CO 0.01 0.16 -0.34 -0.09 0.09 0.00 0.00 178.44 178.26 2wdk h ARG 68 N 0.61 0.94 0.34 1.13 2.43 0.22 -0.38 114.38 119.67 2wdk h ARG 68 Ca 0.57 -0.47 -0.00 0.00 -0.81 0.00 0.00 59.98 59.26 2wdk h ARG 68 Cb 0.96 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.50 2wdk h ARG 68 CO -0.43 1.13 -0.28 -0.92 -1.51 0.00 0.00 179.97 177.95 2wdk h TYR 69 N 0.78 -0.75 -0.11 2.20 3.20 0.29 -1.51 116.97 121.07 2wdk h TYR 69 Ca 0.07 0.00 0.03 0.00 3.14 0.00 0.00 58.73 61.98 2wdk h TYR 69 Cb 0.93 0.28 -0.03 0.00 1.54 0.00 0.00 36.73 39.45 2wdk h TYR 69 CO 0.06 -0.42 -0.10 1.25 -1.64 0.00 0.00 178.16 177.31 2wdk h LEU 70 N -0.63 -0.31 -0.94 2.82 5.85 -0.88 1.04 115.31 122.25 2wdk h LEU 70 Ca -0.02 0.06 0.24 0.00 0.84 0.00 0.00 57.88 59.00 2wdk h LEU 70 Cb 0.56 0.16 -0.13 0.00 0.37 0.00 0.00 40.66 41.62 2wdk h LEU 70 CO -0.02 -0.13 0.47 -0.61 -0.34 0.00 0.00 178.44 177.80 2wdk h GLN 71 N -0.12 0.44 0.23 1.25 4.15 -0.84 0.80 115.11 121.01 2wdk h GLN 71 Ca 0.08 -0.03 -0.01 0.00 0.77 0.00 0.00 58.65 59.46 2wdk h GLN 71 Cb 0.23 -0.10 0.00 0.00 0.21 0.00 0.00 27.48 27.82 2wdk h GLN 71 CO -0.18 0.29 -0.11 -0.09 -1.93 0.00 0.00 178.83 176.81 2wdk h ARG 72 N 0.45 -0.30 0.00 1.69 2.43 -0.26 -2.95 114.38 115.44 2wdk h ARG 72 Ca 0.60 0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.79 2wdk h ARG 72 Cb 1.17 0.07 0.00 0.00 -0.42 0.00 0.00 29.97 30.78 2wdk h ARG 72 CO -0.52 -0.06 0.00 0.39 -1.51 0.00 0.00 179.97 178.27 2wdk n GLU 73 N -4.97 0.08 0.00 0.20 -0.58 0.35 -4.34 120.64 111.37 2wdk n GLU 73 Ca -0.06 0.05 0.00 0.00 -0.42 0.00 0.00 57.16 56.73 2wdk n GLU 73 Cb 0.19 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.56 2wdk n GLU 73 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 2wdk n ASP 74 N -1.06 0.00 -0.09 1.62 2.03 0.27 -4.98 116.55 114.34 2wdk n ASP 74 Ca 0.02 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.33 2wdk n ASP 74 Cb 0.01 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.41 2wdk n ASP 74 CO 0.00 0.00 0.00 -0.81 -1.92 0.00 0.00 177.20 174.47 2wdk n PRO 75 N 0.00 0.10 0.00 -0.67 -0.04 -1.12 -3.26 135.00 130.01 2wdk n PRO 75 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 2wdk n PRO 75 Cb 0.00 -1.01 0.00 0.00 -0.04 0.00 0.00 33.50 32.45 2wdk n PRO 75 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 2wdk n GLU 76 N -0.32 0.00 0.00 0.54 4.07 -1.26 -4.46 120.64 119.20 2wdk n GLU 76 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 2wdk n GLU 76 Cb 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.38 2wdk n GLU 76 CO 0.00 0.00 0.00 2.89 -0.06 0.00 0.00 177.13 179.96 2wdk n ARG 77 N -0.13 0.00 0.08 5.31 1.85 -1.25 -0.02 116.66 122.50 2wdk n ARG 77 Ca 0.00 0.04 -0.04 0.00 -1.00 0.00 0.00 57.85 56.84 2wdk n ARG 77 Cb 0.00 -1.53 -0.02 0.00 -1.05 0.00 0.00 32.46 29.86 2wdk n ARG 77 CO 0.00 0.00 0.00 -0.92 -0.01 0.00 0.00 177.63 176.70 2wdk h TYR 78 N 0.00 -0.27 -0.24 2.89 3.20 -1.81 -2.38 116.97 118.36 2wdk h TYR 78 Ca 0.00 -0.01 0.06 0.00 3.14 0.00 0.00 58.73 61.92 2wdk h TYR 78 Cb 0.07 0.09 -0.07 0.00 1.54 0.00 0.00 36.73 38.35 2wdk h TYR 78 CO 0.00 -0.17 -0.29 0.00 -1.64 0.00 0.00 178.16 176.06 2wdk h ARG 79 N -1.08 -0.29 -0.70 1.82 3.08 -0.66 0.46 114.38 117.01 2wdk h ARG 79 Ca -0.03 0.02 0.15 0.00 0.07 0.00 0.00 59.98 60.19 2wdk h ARG 79 Cb 0.22 0.07 -0.13 0.00 0.08 0.00 0.00 29.97 30.21 2wdk h ARG 79 CO 0.05 -0.20 -0.11 0.00 -1.07 0.00 0.00 179.97 178.64 2wdk h ALA 80 N 0.65 0.55 0.25 0.04 0.00 -1.64 0.98 119.26 120.09 2wdk h ALA 80 Ca 0.13 0.26 -0.01 0.00 0.00 0.00 0.00 54.91 55.28 2wdk h ALA 80 Cb 0.51 0.48 0.00 0.00 0.00 0.00 0.00 17.79 18.79 2wdk h ALA 80 CO -0.41 -0.42 -0.12 1.25 0.00 0.00 0.00 179.25 179.55 2wdk h LEU 81 N 0.03 -0.29 -1.18 0.00 5.85 -0.69 -1.98 115.31 117.06 2wdk h LEU 81 Ca 0.35 0.01 0.40 0.00 0.84 0.00 0.00 57.88 59.48 2wdk h LEU 81 Cb 0.57 0.07 -0.15 0.00 0.37 0.00 0.00 40.66 41.52 2wdk h LEU 81 CO -0.68 0.17 0.68 -0.29 -0.34 0.00 0.00 178.44 177.98 2wdk h ILE 82 N -1.09 0.14 -0.02 4.05 -0.00 -0.02 0.57 117.51 121.14 2wdk h ILE 82 Ca -0.03 -0.04 -0.01 0.00 -0.00 0.00 0.00 64.86 64.77 2wdk h ILE 82 Cb 0.26 -0.00 0.00 0.00 -0.00 0.00 0.00 36.82 37.08 2wdk h ILE 82 CO 0.06 0.02 -0.04 -0.08 -0.00 0.00 0.00 178.15 178.11 2wdk h GLU 83 N 0.13 0.05 0.00 2.19 4.81 -0.86 0.15 114.58 121.05 2wdk h GLU 83 Ca 0.80 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 60.00 2wdk h GLU 83 Cb 2.22 0.01 0.00 0.00 0.63 0.00 0.00 28.75 31.61 2wdk h GLU 83 CO -0.57 0.63 0.14 0.87 -0.73 0.00 0.00 179.01 179.35 2wdk h LYS 84 N -0.51 0.00 0.00 1.92 1.57 0.91 0.12 116.57 120.58 2wdk h LYS 84 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2wdk h LYS 84 Cb 0.63 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.94 2wdk h LYS 84 CO 0.01 0.00 -0.30 1.28 -0.57 0.00 0.00 179.45 179.87 2wdk n LEU 85 N -2.40 0.17 -2.52 2.94 4.77 -0.63 -5.07 117.00 114.27 2wdk n LEU 85 Ca -0.02 -0.45 -0.01 0.00 -0.03 0.00 0.00 56.01 55.51 2wdk n LEU 85 Cb 0.18 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.27 2wdk n LEU 85 CO 0.10 0.04 -0.35 0.61 -1.33 0.00 0.00 177.39 176.47 2wdk n GLY 86 N 1.22 -3.71 2.07 -0.72 0.00 0.43 -5.07 105.19 99.42 2wdk n GLY 86 Ca 0.01 0.43 -0.15 0.00 0.00 0.00 0.00 46.02 46.31 2wdk n GLY 86 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2wdk n ILE 87 N 0.46 0.00 -1.84 -0.61 5.41 -0.40 -5.00 119.36 117.39 2wdk n ILE 87 Ca 0.01 -1.49 -0.01 0.00 1.00 0.00 0.00 62.75 62.26 2wdk n ILE 87 Cb 0.05 0.58 -0.01 0.00 -0.71 0.00 0.00 39.64 39.56 2wdk n ILE 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 2wdk n ARG 88 N -0.53 -1.20 0.00 0.38 1.74 -1.26 -4.94 116.66 110.85 2wdk n ARG 88 Ca -0.02 1.28 0.08 0.00 -0.77 0.00 0.00 57.85 58.42 2wdk n ARG 88 Cb 0.38 -2.25 0.07 0.00 -1.02 0.00 0.00 32.46 29.63 2wdk n ARG 88 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52