#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wwl s LEU 2 N 0.00 0.39 0.31 -3.43 2.96 -1.26 -4.08 118.68 113.57 2wwl s LEU 2 Ca 0.00 -0.03 0.09 0.00 -0.22 0.00 0.00 54.13 53.97 2wwl s LEU 2 Cb 0.00 -0.30 -0.05 0.00 0.50 0.00 0.00 46.19 46.34 2wwl s LEU 2 CO 0.00 -0.22 0.02 -0.44 -1.32 0.00 0.00 176.35 174.39 2wwl s SER 3 N 2.06 4.36 0.64 3.68 0.01 -1.26 -5.02 113.70 118.18 2wwl s SER 3 Ca 0.05 -0.84 0.23 0.00 1.31 0.00 0.00 55.95 56.70 2wwl s SER 3 Cb -0.12 -0.66 1.21 0.00 0.21 0.00 0.00 66.02 66.66 2wwl s SER 3 CO -0.04 -0.16 1.68 0.71 0.41 0.00 0.00 173.24 175.84 2wwl h THR 4 N 1.80 0.08 0.21 1.44 1.35 -2.00 -0.93 112.91 114.87 2wwl h THR 4 Ca -0.43 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.42 2wwl h THR 4 Cb 1.25 0.47 0.00 0.00 -1.73 0.00 0.00 68.15 68.14 2wwl h THR 4 CO 0.64 0.00 -0.10 -0.33 -0.25 0.00 0.00 175.52 175.47 2wwl h GLU 5 N 0.00 -0.27 -0.80 4.72 3.07 -2.00 -2.77 114.58 116.53 2wwl h GLU 5 Ca 0.09 0.02 0.05 0.00 -0.50 0.00 0.00 59.36 59.01 2wwl h GLU 5 Cb 1.24 0.06 -0.05 0.00 -0.84 0.00 0.00 28.75 29.17 2wwl h GLU 5 CO -0.00 0.12 0.53 0.00 -1.40 0.00 0.00 179.01 178.25 2wwl h ALA 6 N -0.27 1.55 -1.45 3.43 0.00 -1.70 -2.66 119.26 118.16 2wwl h ALA 6 Ca -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.85 2wwl h ALA 6 Cb 0.51 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.04 2wwl h ALA 6 CO 0.05 0.35 0.00 2.41 0.00 0.00 0.00 179.25 182.06 2wwl n THR 7 N -4.46 0.00 -0.09 0.00 -1.04 -0.45 -2.55 114.28 105.69 2wwl n THR 7 Ca 0.11 1.26 0.14 0.00 -2.04 0.00 0.00 64.05 63.52 2wwl n THR 7 Cb 0.15 -1.88 0.53 0.00 -1.82 0.00 0.00 70.33 67.32 2wwl n THR 7 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2wwl h ALA 8 N -1.61 2.12 -0.26 2.41 0.00 -1.45 -1.58 119.26 118.89 2wwl h ALA 8 Ca 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 54.91 54.92 2wwl h ALA 8 Cb 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 2wwl h ALA 8 CO 0.00 -0.28 0.11 -0.22 0.00 0.00 0.00 179.25 178.86 2wwl h LYS 9 N 0.34 0.24 -0.32 0.00 1.63 -1.29 -1.68 116.57 115.49 2wwl h LYS 9 Ca 0.30 -0.01 -0.01 0.00 -0.85 0.00 0.00 60.65 60.07 2wwl h LYS 9 Cb 0.71 -0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 32.27 2wwl h LYS 9 CO -0.08 0.16 0.14 0.82 -3.45 0.00 0.00 179.45 177.05 2wwl h ILE 10 N 0.25 1.17 -0.94 2.00 2.04 -1.04 -2.01 117.51 118.97 2wwl h ILE 10 Ca 0.11 -0.49 0.06 0.00 1.00 0.00 0.00 64.86 65.54 2wwl h ILE 10 Cb 0.06 0.90 -0.06 0.00 -0.74 0.00 0.00 36.82 36.98 2wwl h ILE 10 CO -0.09 0.18 0.61 0.58 0.00 0.00 0.00 178.15 179.42 2wwl h VAL 11 N 0.38 1.10 -0.16 1.67 2.07 -1.08 -1.86 116.25 118.36 2wwl h VAL 11 Ca 0.11 -0.38 -0.09 0.00 0.82 0.00 0.00 66.70 67.16 2wwl h VAL 11 Cb 0.14 -0.11 -0.01 0.00 -1.52 0.00 0.00 31.29 29.79 2wwl h VAL 11 CO -0.01 0.20 -0.29 0.28 0.02 0.00 0.00 177.57 177.77 2wwl h SER 12 N 1.11 0.30 0.00 0.57 0.02 -0.77 -3.36 113.55 111.42 2wwl h SER 12 Ca 0.40 -0.10 0.00 0.00 -0.84 0.00 0.00 61.79 61.25 2wwl h SER 12 Cb 0.14 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 62.60 2wwl h SER 12 CO -0.15 0.58 -0.07 -0.33 -1.14 0.00 0.00 176.83 175.73 2wwl h GLU 13 N 0.26 0.00 -6.19 3.45 5.08 -0.90 -3.49 114.58 112.79 2wwl h GLU 13 Ca 0.04 0.00 -0.58 0.00 -1.00 0.00 0.00 59.36 57.82 2wwl h GLU 13 Cb 0.65 0.00 -0.11 0.00 0.50 0.00 0.00 28.75 29.79 2wwl h GLU 13 CO 0.05 0.00 -0.68 -0.06 -1.00 0.00 0.00 179.01 177.32 2wwl s PHE 14 N -1.56 2.55 0.00 4.33 2.99 -0.74 -5.05 117.98 120.49 2wwl s PHE 14 Ca -0.02 -0.28 0.00 0.00 0.00 0.00 0.00 56.93 56.64 2wwl s PHE 14 Cb 0.00 -1.15 0.00 0.00 0.00 0.00 0.00 43.02 41.87 2wwl s PHE 14 CO 0.03 0.64 0.00 0.41 -0.00 0.00 0.00 175.22 176.30 2wwl n GLY 15 N -0.81 -3.78 0.04 4.36 0.00 -1.26 -4.62 105.19 99.12 2wwl n GLY 15 Ca -0.06 -2.14 -0.01 0.00 0.00 0.00 0.00 46.02 43.81 2wwl n GLY 15 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2wwl h ARG 16 N 1.07 0.00 -3.41 1.61 3.08 -1.96 -3.48 114.38 111.29 2wwl h ARG 16 Ca 0.00 0.00 -0.33 0.00 0.07 0.00 0.00 59.98 59.72 2wwl h ARG 16 Cb 0.00 0.00 -0.36 0.00 0.08 0.00 0.00 29.97 29.69 2wwl h ARG 16 CO 0.00 0.00 -0.72 0.34 -1.07 0.00 0.00 179.97 178.52 2wwl s ASP 17 N -4.87 0.51 0.94 7.04 -1.08 -1.26 -5.13 116.67 112.82 2wwl s ASP 17 Ca -0.04 0.08 -0.11 0.00 -0.52 0.00 0.00 52.55 51.97 2wwl s ASP 17 Cb 0.01 -0.07 0.13 0.00 -1.46 0.00 0.00 42.92 41.52 2wwl s ASP 17 CO 0.06 -0.18 0.98 0.00 0.52 0.00 0.00 175.17 176.54 2wwl n ALA 18 N 4.68 -1.28 -1.37 3.66 0.00 -1.26 -3.56 120.51 121.38 2wwl n ALA 18 Ca -0.17 -0.59 0.00 0.00 0.00 0.00 0.00 53.44 52.68 2wwl n ALA 18 Cb 0.50 -2.10 0.00 0.00 0.00 0.00 0.00 19.45 17.85 2wwl n ALA 18 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 2wwl n ASN 19 N -3.66 -1.98 -0.31 0.00 4.05 -1.26 -4.96 115.26 107.15 2wwl n ASN 19 Ca 0.11 0.00 0.13 0.00 0.45 0.00 0.00 54.58 55.26 2wwl n ASN 19 Cb 0.52 -0.47 0.27 0.00 1.23 0.00 0.00 39.78 41.33 2wwl n ASN 19 CO 0.00 0.00 0.00 0.44 -3.05 0.00 0.00 177.26 174.65 2wwl h ASP 20 N 0.00 -0.29 -7.02 1.20 5.19 -1.88 -3.47 116.42 110.15 2wwl h ASP 20 Ca 0.00 0.24 -0.60 0.00 -0.62 0.00 0.00 57.03 56.05 2wwl h ASP 20 Cb 0.43 0.39 -0.11 0.00 0.18 0.00 0.00 39.33 40.22 2wwl h ASP 20 CO 0.00 -0.26 -0.98 0.35 -3.12 0.00 0.00 179.24 175.23 2wwl n THR 21 N -5.38 -1.81 0.00 0.35 -2.24 -1.26 -3.09 114.28 100.86 2wwl n THR 21 Ca 0.21 -0.54 0.00 0.00 -2.27 0.00 0.00 64.05 61.45 2wwl n THR 21 Cb 0.69 -1.61 0.00 0.00 -2.10 0.00 0.00 70.33 67.32 2wwl n THR 21 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2wwl n GLY 22 N -2.31 1.71 3.77 3.38 0.00 -1.26 -5.11 105.19 105.36 2wwl n GLY 22 Ca -0.21 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.42 2wwl n GLY 22 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2wwl s SER 23 N -2.00 6.62 0.28 1.61 0.01 -1.18 -4.85 113.70 114.19 2wwl s SER 23 Ca 0.00 2.47 -0.01 0.00 1.31 0.00 0.00 55.95 59.72 2wwl s SER 23 Cb 0.00 -2.63 0.63 0.00 0.21 0.00 0.00 66.02 64.23 2wwl s SER 23 CO 0.00 -0.62 1.61 0.00 0.41 0.00 0.00 173.24 174.64 2wwl h THR 24 N 2.59 0.19 0.27 1.44 1.03 -1.99 -1.35 112.91 115.09 2wwl h THR 24 Ca -0.49 -0.03 0.00 0.00 -0.01 0.00 0.00 66.41 65.89 2wwl h THR 24 Cb 1.23 0.10 -0.02 0.00 -1.07 0.00 0.00 68.15 68.39 2wwl h THR 24 CO 0.64 0.01 -0.27 -0.33 -0.01 0.00 0.00 175.52 175.56 2wwl h GLU 25 N 0.08 -0.56 -0.56 0.00 5.08 -1.99 -3.21 114.58 113.42 2wwl h GLU 25 Ca 0.52 0.04 0.05 0.00 -1.00 0.00 0.00 59.36 58.97 2wwl h GLU 25 Cb 1.02 0.13 -0.03 0.00 0.50 0.00 0.00 28.75 30.37 2wwl h GLU 25 CO -0.78 -0.37 0.37 0.28 -1.00 0.00 0.00 179.01 177.51 2wwl h VAL 26 N -0.58 1.02 -0.15 3.13 2.07 -1.60 -2.87 116.25 117.27 2wwl h VAL 26 Ca -0.01 -0.20 0.05 0.00 0.82 0.00 0.00 66.70 67.36 2wwl h VAL 26 Cb 0.53 0.40 -0.07 0.00 -1.52 0.00 0.00 31.29 30.63 2wwl h VAL 26 CO -0.06 0.10 -0.40 1.56 0.02 0.00 0.00 177.57 178.80 2wwl h GLN 27 N 0.57 -0.44 -0.16 1.57 4.20 -1.44 -2.96 115.11 116.45 2wwl h GLN 27 Ca 0.24 0.03 -0.00 0.00 0.06 0.00 0.00 58.65 58.97 2wwl h GLN 27 Cb 0.21 0.10 -0.01 0.00 0.30 0.00 0.00 27.48 28.08 2wwl h GLN 27 CO -0.07 -0.29 0.10 0.28 -0.67 0.00 0.00 178.83 178.18 2wwl h VAL 28 N -0.46 1.08 -0.79 -0.54 2.07 -1.63 -3.20 116.25 112.78 2wwl h VAL 28 Ca 0.09 -0.19 0.11 0.00 0.82 0.00 0.00 66.70 67.52 2wwl h VAL 28 Cb 0.61 0.92 -0.13 0.00 -1.52 0.00 0.00 31.29 31.17 2wwl h VAL 28 CO -0.40 0.07 -0.45 0.00 0.02 0.00 0.00 177.57 176.81 2wwl h ALA 29 N 1.01 -0.22 -0.53 1.67 0.00 -1.62 -2.15 119.26 117.42 2wwl h ALA 29 Ca 0.06 0.16 0.11 0.00 0.00 0.00 0.00 54.91 55.24 2wwl h ALA 29 Cb 0.03 1.06 -0.09 0.00 0.00 0.00 0.00 17.79 18.79 2wwl h ALA 29 CO -0.01 -0.79 -0.05 -0.07 0.00 0.00 0.00 179.25 178.33 2wwl h LEU 30 N -0.11 -0.33 0.38 0.00 3.38 -1.51 -2.09 115.31 115.02 2wwl h LEU 30 Ca 0.23 0.14 -0.02 0.00 0.09 0.00 0.00 57.88 58.32 2wwl h LEU 30 Cb 0.54 0.27 0.00 0.00 0.09 0.00 0.00 40.66 41.56 2wwl h LEU 30 CO -0.83 -0.12 -0.18 -0.07 0.09 0.00 0.00 178.44 177.33 2wwl h LEU 31 N 0.07 -0.43 -0.70 1.67 3.38 -1.47 -3.13 115.31 114.70 2wwl h LEU 31 Ca 0.27 -0.10 0.12 0.00 0.09 0.00 0.00 57.88 58.25 2wwl h LEU 31 Cb 0.41 0.11 -0.13 0.00 0.09 0.00 0.00 40.66 41.15 2wwl h LEU 31 CO -0.49 -0.14 -0.35 0.74 0.09 0.00 0.00 178.44 178.30 2wwl h THR 32 N -0.73 0.12 -0.97 0.22 2.02 -1.21 -2.13 112.91 110.23 2wwl h THR 32 Ca -0.05 0.00 0.11 0.00 0.77 0.00 0.00 66.41 67.24 2wwl h THR 32 Cb 0.50 0.12 -0.08 0.00 -1.74 0.00 0.00 68.15 66.95 2wwl h THR 32 CO 0.08 0.00 0.60 0.00 0.37 0.00 0.00 175.52 176.58 2wwl h ALA 33 N 1.09 1.43 0.57 6.16 0.00 -1.41 0.74 119.26 127.84 2wwl h ALA 33 Ca 0.26 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.16 2wwl h ALA 33 Cb 0.56 -0.21 0.01 0.00 0.00 0.00 0.00 17.79 18.15 2wwl h ALA 33 CO -0.77 0.23 -0.27 1.96 0.00 0.00 0.00 179.25 180.40 2wwl h GLN 34 N 0.98 -0.74 -0.51 0.00 4.20 -1.43 -3.27 115.11 114.34 2wwl h GLN 34 Ca 0.47 0.05 0.09 0.00 0.06 0.00 0.00 58.65 59.32 2wwl h GLN 34 Cb 0.42 0.17 -0.07 0.00 0.30 0.00 0.00 27.48 28.29 2wwl h GLN 34 CO -0.25 -0.44 0.11 0.82 -0.67 0.00 0.00 178.83 178.40 2wwl h ILE 35 N -0.91 0.71 -0.71 2.54 2.04 -0.62 0.02 117.51 120.58 2wwl h ILE 35 Ca -0.08 -0.08 0.20 0.00 1.00 0.00 0.00 64.86 65.90 2wwl h ILE 35 Cb 0.64 0.45 -0.03 0.00 -0.74 0.00 0.00 36.82 37.13 2wwl h ILE 35 CO 0.13 0.04 0.51 0.78 0.00 0.00 0.00 178.15 179.61 2wwl h ASN 36 N 0.24 0.04 -0.31 1.72 -0.26 -0.95 0.31 115.58 116.37 2wwl h ASN 36 Ca 0.26 0.00 -0.05 0.00 -0.56 0.00 0.00 56.30 55.95 2wwl h ASN 36 Cb 0.35 -0.00 -0.03 0.00 -1.06 0.00 0.00 38.32 37.57 2wwl h ASN 36 CO -0.33 0.02 0.01 1.41 -1.06 0.00 0.00 177.43 177.47 2wwl n HIS 37 N -4.34 1.07 0.00 1.19 8.25 -0.09 -4.11 115.22 117.19 2wwl n HIS 37 Ca 0.14 -1.05 0.00 0.00 -0.26 0.00 0.00 57.72 56.55 2wwl n HIS 37 Cb 0.76 -0.38 0.00 0.00 1.12 0.00 0.00 29.99 31.49 2wwl n HIS 37 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 2wwl n LEU 38 N -0.64 0.00 -0.25 2.41 4.77 -0.29 -4.33 117.00 118.68 2wwl n LEU 38 Ca 0.25 0.00 -0.07 0.00 -0.03 0.00 0.00 56.01 56.16 2wwl n LEU 38 Cb 0.96 0.00 0.06 0.00 -2.33 0.00 0.00 43.42 42.11 2wwl n LEU 38 CO 0.18 0.00 0.95 1.56 -1.33 0.00 0.00 177.39 178.75 2wwl h GLN 39 N 0.00 1.13 0.00 3.23 4.20 -0.61 -1.95 115.11 121.11 2wwl h GLN 39 Ca 0.00 -0.26 0.00 0.00 0.06 0.00 0.00 58.65 58.45 2wwl h GLN 39 Cb 0.03 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 27.65 2wwl h GLN 39 CO 0.00 0.99 0.00 0.41 -0.67 0.00 0.00 178.83 179.56 2wwl n GLY 40 N -0.70 -1.21 0.06 3.46 0.00 -1.26 -2.90 105.19 102.65 2wwl n GLY 40 Ca 0.05 -0.01 -0.12 0.00 0.00 0.00 0.00 46.02 45.94 2wwl n GLY 40 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 2wwl h HIS 41 N 0.00 0.06 0.00 1.61 6.17 -1.62 -3.18 115.15 118.18 2wwl h HIS 41 Ca 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 60.37 61.07 2wwl h HIS 41 Cb 0.36 -0.02 0.00 0.00 2.52 0.00 0.00 27.41 30.27 2wwl h HIS 41 CO 0.00 0.29 0.00 1.19 0.71 0.00 0.00 177.93 180.12 2wwl n PHE 42 N -4.93 0.00 0.18 5.26 3.01 -1.14 -1.09 117.46 118.74 2wwl n PHE 42 Ca -0.07 0.00 0.06 0.00 1.01 0.00 0.00 57.45 58.44 2wwl n PHE 42 Cb 0.15 -0.43 0.52 0.00 -0.01 0.00 0.00 39.48 39.71 2wwl n PHE 42 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2wwl h ALA 43 N 2.60 1.79 0.00 4.37 0.00 -1.64 -3.23 119.26 123.15 2wwl h ALA 43 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.83 2wwl h ALA 43 Cb 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.97 2wwl h ALA 43 CO 0.00 0.16 -0.12 -0.85 0.00 0.00 0.00 179.25 178.44 2wwl n GLU 44 N -4.43 3.24 -3.01 0.00 0.28 -1.18 -4.65 120.64 110.89 2wwl n GLU 44 Ca -0.01 0.00 -0.29 0.00 -0.16 0.00 0.00 57.16 56.70 2wwl n GLU 44 Cb 0.15 -0.39 -0.04 0.00 1.43 0.00 0.00 31.44 32.59 2wwl n GLU 44 CO 0.00 0.00 0.00 0.72 -0.16 0.00 0.00 177.13 177.69 2wwl n HIS 45 N -0.29 3.79 1.95 -1.84 8.25 -0.25 -4.89 115.22 121.93 2wwl n HIS 45 Ca 0.00 -3.84 0.16 0.00 -0.26 0.00 0.00 57.72 53.78 2wwl n HIS 45 Cb 0.00 -0.60 0.91 0.00 1.12 0.00 0.00 29.99 31.42 2wwl n HIS 45 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 2wwl n LYS 46 N 0.06 1.03 -0.08 -0.41 0.00 -1.22 -2.41 118.16 115.13 2wwl n LYS 46 Ca 0.32 -0.07 0.06 0.00 -0.00 0.00 0.00 58.31 58.62 2wwl n LYS 46 Cb 0.38 -1.50 0.10 0.00 -0.00 0.00 0.00 35.03 34.01 2wwl n LYS 46 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 2wwl n LYS 47 N -0.92 1.59 -1.99 -1.58 5.02 -1.26 -4.82 118.16 114.20 2wwl n LYS 47 Ca 0.23 -1.61 -0.42 0.00 -2.02 0.00 0.00 58.31 54.50 2wwl n LYS 47 Cb 0.13 -1.27 0.00 0.00 -0.02 0.00 0.00 35.03 33.87 2wwl n LYS 47 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 2wwl n ASP 48 N 0.71 4.50 -0.22 4.39 4.64 -1.01 -4.75 116.55 124.81 2wwl n ASP 48 Ca 0.10 -2.96 -0.06 0.00 -1.38 0.00 0.00 54.79 50.49 2wwl n ASP 48 Cb 0.37 -1.58 0.04 0.00 -1.04 0.00 0.00 41.12 38.92 2wwl n ASP 48 CO 0.00 0.00 0.00 0.45 -0.82 0.00 0.00 177.20 176.83 2wwl h HIS 49 N 5.85 0.79 -0.20 -0.67 3.86 -1.87 -2.07 115.15 120.83 2wwl h HIS 49 Ca 0.50 0.02 0.02 0.00 -1.16 0.00 0.00 60.37 59.75 2wwl h HIS 49 Cb 0.63 -0.27 -0.02 0.00 1.06 0.00 0.00 27.41 28.81 2wwl h HIS 49 CO 1.38 0.49 0.07 0.45 0.86 0.00 0.00 177.93 181.18 2wwl h HIS 50 N 0.85 0.13 -0.36 2.45 3.86 -2.00 0.16 115.15 120.24 2wwl h HIS 50 Ca 0.23 0.01 -0.00 0.00 -1.16 0.00 0.00 60.37 59.45 2wwl h HIS 50 Cb -0.10 -0.03 -0.02 0.00 1.06 0.00 0.00 27.41 28.33 2wwl h HIS 50 CO -0.03 0.06 0.22 0.77 0.86 0.00 0.00 177.93 179.81 2wwl h SER 51 N 0.17 0.42 -0.38 2.45 0.02 -1.95 -2.73 113.55 111.54 2wwl h SER 51 Ca 0.09 -0.02 0.02 0.00 -0.84 0.00 0.00 61.79 61.04 2wwl h SER 51 Cb 0.06 -0.10 -0.03 0.00 0.14 0.00 0.00 62.40 62.46 2wwl h SER 51 CO -0.09 0.32 0.21 -0.09 -1.14 0.00 0.00 176.83 176.03 2wwl h ARG 52 N 0.49 0.41 -0.79 3.45 2.43 -0.63 -1.93 114.38 117.81 2wwl h ARG 52 Ca 0.13 -0.02 0.18 0.00 -0.81 0.00 0.00 59.98 59.46 2wwl h ARG 52 Cb -0.03 -0.09 -0.12 0.00 -0.42 0.00 0.00 29.97 29.31 2wwl h ARG 52 CO -0.03 0.27 0.20 -0.09 -1.51 0.00 0.00 179.97 178.82 2wwl h ARG 53 N 0.42 0.26 -0.26 0.20 2.43 -0.41 -1.52 114.38 115.51 2wwl h ARG 53 Ca 0.15 -0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.32 2wwl h ARG 53 Cb 0.03 -0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 29.51 2wwl h ARG 53 CO -0.09 0.17 0.14 0.78 -1.51 0.00 0.00 179.97 179.47 2wwl h GLY 54 N 0.27 0.35 -0.30 2.80 0.00 -1.29 -0.34 103.07 104.56 2wwl h GLY 54 Ca 0.46 -0.10 0.17 0.00 0.00 0.00 0.00 47.33 47.86 2wwl h GLY 54 CO -0.55 0.09 0.06 -2.00 0.00 0.00 0.00 176.54 174.14 2wwl h LEU 55 N 0.30 -0.24 -0.34 3.11 5.85 -0.58 -1.73 115.31 121.68 2wwl h LEU 55 Ca 0.10 0.18 -0.04 0.00 0.84 0.00 0.00 57.88 58.97 2wwl h LEU 55 Cb 0.01 0.30 -0.01 0.00 0.37 0.00 0.00 40.66 41.33 2wwl h LEU 55 CO -0.06 -0.15 0.05 -0.07 -0.34 0.00 0.00 178.44 177.88 2wwl h LEU 56 N 0.14 0.54 -0.92 2.25 3.38 -0.40 -1.25 115.31 119.05 2wwl h LEU 56 Ca 0.42 -0.26 0.13 0.00 0.09 0.00 0.00 57.88 58.26 2wwl h LEU 56 Cb 0.75 -0.14 -0.09 0.00 0.09 0.00 0.00 40.66 41.27 2wwl h LEU 56 CO -0.63 0.66 0.54 0.03 0.09 0.00 0.00 178.44 179.14 2wwl h ARG 57 N 0.40 0.81 -0.35 1.13 2.47 -0.84 0.22 114.38 118.23 2wwl h ARG 57 Ca 0.10 -0.05 -0.15 0.00 -1.26 0.00 0.00 59.98 58.62 2wwl h ARG 57 Cb 0.36 -0.18 -0.00 0.00 -1.65 0.00 0.00 29.97 28.49 2wwl h ARG 57 CO 0.01 0.54 -0.37 0.52 0.56 0.00 0.00 179.97 181.22 2wwl h MET 58 N 0.84 0.87 0.34 0.04 2.86 -1.20 -1.26 114.93 117.42 2wwl h MET 58 Ca 0.47 -0.47 -0.01 0.00 -2.06 0.00 0.00 59.70 57.63 2wwl h MET 58 Cb 0.53 0.02 -0.01 0.00 0.06 0.00 0.00 31.60 32.20 2wwl h MET 58 CO -0.29 1.11 -0.22 0.28 1.06 0.00 0.00 176.91 178.85 2wwl h VAL 59 N 0.66 0.53 -0.35 -2.22 2.07 -0.77 -0.35 116.25 115.82 2wwl h VAL 59 Ca 0.05 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.65 2wwl h VAL 59 Cb 0.96 0.53 -0.08 0.00 -1.52 0.00 0.00 31.29 31.18 2wwl h VAL 59 CO 0.09 0.00 -0.27 0.28 0.02 0.00 0.00 177.57 177.70 2wwl h SER 60 N -0.55 -0.88 -0.96 0.57 0.02 -0.98 -0.36 113.55 110.42 2wwl h SER 60 Ca -0.03 0.17 0.01 0.00 -0.84 0.00 0.00 61.79 61.09 2wwl h SER 60 Cb 0.46 0.43 -0.05 0.00 0.14 0.00 0.00 62.40 63.38 2wwl h SER 60 CO 0.03 -0.29 0.63 1.56 -1.14 0.00 0.00 176.83 177.63 2wwl h GLN 61 N -0.22 1.26 -0.91 3.45 4.20 -0.89 -2.52 115.11 119.47 2wwl h GLN 61 Ca 0.17 -0.08 0.00 0.00 0.06 0.00 0.00 58.65 58.81 2wwl h GLN 61 Cb 0.49 -0.28 -0.04 0.00 0.30 0.00 0.00 27.48 27.94 2wwl h GLN 61 CO -0.48 0.83 0.57 -0.09 -0.67 0.00 0.00 178.83 178.99 2wwl h ARG 62 N 1.29 1.22 -0.07 1.46 2.43 0.13 -2.10 114.38 118.75 2wwl h ARG 62 Ca 0.35 -0.10 -0.03 0.00 -0.81 0.00 0.00 59.98 59.40 2wwl h ARG 62 Cb -0.14 -0.26 -0.00 0.00 -0.42 0.00 0.00 29.97 29.14 2wwl h ARG 62 CO -0.08 0.84 -0.07 -0.09 -1.51 0.00 0.00 179.97 179.06 2wwl h ARG 63 N 1.25 0.17 -0.32 0.20 1.12 -0.70 -1.17 114.38 114.93 2wwl h ARG 63 Ca 0.33 -0.09 0.07 0.00 -1.11 0.00 0.00 59.98 59.18 2wwl h ARG 63 Cb -0.09 0.00 -0.07 0.00 -0.01 0.00 0.00 29.97 29.80 2wwl h ARG 63 CO -0.07 0.62 -0.16 0.87 -3.11 0.00 0.00 179.97 178.13 2wwl h LYS 64 N -0.27 -0.10 0.12 0.20 1.57 -1.39 -0.73 116.57 115.96 2wwl h LYS 64 Ca 0.01 0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 2wwl h LYS 64 Cb 0.59 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.93 2wwl h LYS 64 CO 0.02 -0.07 -0.06 -0.07 -0.57 0.00 0.00 179.45 178.70 2wwl h LEU 65 N -0.11 -0.14 -1.00 2.94 3.38 -1.23 -2.57 115.31 116.59 2wwl h LEU 65 Ca 0.17 -0.11 0.18 0.00 0.09 0.00 0.00 57.88 58.21 2wwl h LEU 65 Cb 0.36 0.04 -0.11 0.00 0.09 0.00 0.00 40.66 41.04 2wwl h LEU 65 CO -0.39 0.02 0.61 -0.07 0.09 0.00 0.00 178.44 178.70 2wwl h LEU 66 N -0.29 0.79 -0.73 1.67 3.38 -1.20 -2.89 115.31 116.04 2wwl h LEU 66 Ca -0.02 0.09 -0.05 0.00 0.09 0.00 0.00 57.88 58.00 2wwl h LEU 66 Cb 0.24 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 40.91 2wwl h LEU 66 CO 0.03 0.29 0.26 0.44 0.09 0.00 0.00 178.44 179.55 2wwl h ASP 67 N 0.78 1.03 0.42 -0.43 3.45 -0.89 -2.32 116.42 118.46 2wwl h ASP 67 Ca 0.57 -0.19 -0.02 0.00 0.43 0.00 0.00 57.03 57.82 2wwl h ASP 67 Cb 0.87 -0.27 -0.00 0.00 -0.56 0.00 0.00 39.33 39.37 2wwl h ASP 67 CO -0.38 0.94 -0.12 0.22 -1.57 0.00 0.00 179.24 178.34 2wwl h TYR 68 N 1.06 0.00 -0.17 4.55 3.20 -1.27 -1.58 116.97 122.76 2wwl h TYR 68 Ca 0.24 0.00 -0.16 0.00 3.14 0.00 0.00 58.73 61.95 2wwl h TYR 68 Cb 0.25 0.00 -0.01 0.00 1.54 0.00 0.00 36.73 38.52 2wwl h TYR 68 CO 0.02 0.12 -0.56 -0.07 -1.64 0.00 0.00 178.16 176.03 2wwl h LEU 69 N 0.00 0.57 -1.13 2.82 3.38 -1.23 -1.87 115.31 117.85 2wwl h LEU 69 Ca -0.00 -0.31 0.00 0.00 0.09 0.00 0.00 57.88 57.66 2wwl h LEU 69 Cb 0.36 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.95 2wwl h LEU 69 CO 0.02 1.01 0.00 0.50 0.09 0.00 0.00 178.44 180.06 2wwl h LYS 70 N 0.39 0.00 -1.42 1.13 3.64 -1.27 -2.45 116.57 116.59 2wwl h LYS 70 Ca 0.00 0.00 -0.62 0.00 -1.27 0.00 0.00 60.65 58.76 2wwl h LYS 70 Cb 1.10 0.00 -0.39 0.00 -0.41 0.00 0.00 32.23 32.53 2wwl h LYS 70 CO 0.10 0.00 -0.31 0.54 -2.27 0.00 0.00 179.45 177.52 2wwl n ARG 71 N -2.56 3.29 0.16 1.90 1.74 -0.66 -4.42 116.66 116.12 2wwl n ARG 71 Ca 0.01 -4.18 0.00 0.00 -0.77 0.00 0.00 57.85 52.91 2wwl n ARG 71 Cb 0.23 -2.26 0.00 0.00 -1.02 0.00 0.00 32.46 29.41 2wwl n ARG 71 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28 2wwl n LYS 72 N -0.57 0.00 -3.60 5.56 3.00 -1.01 -4.90 118.16 116.64 2wwl n LYS 72 Ca 0.44 0.00 -0.00 0.00 -0.00 0.00 0.00 58.31 58.75 2wwl n LYS 72 Cb 0.64 0.00 -0.06 0.00 0.00 0.00 0.00 35.03 35.61 2wwl n LYS 72 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.40 177.74 2wwl s ASP 73 N -4.57 -0.37 0.14 3.14 2.15 -0.95 -5.06 116.67 111.15 2wwl s ASP 73 Ca 0.00 0.57 -0.26 0.00 0.43 0.00 0.00 52.55 53.29 2wwl s ASP 73 Cb 0.00 1.20 -0.01 0.00 -0.30 0.00 0.00 42.92 43.81 2wwl s ASP 73 CO 0.00 -0.09 1.60 0.58 -0.17 0.00 0.00 175.17 177.09 2wwl h VAL 74 N 5.05 0.25 -0.99 1.11 2.07 -1.87 -2.56 116.25 119.32 2wwl h VAL 74 Ca -0.26 0.00 0.37 0.00 0.82 0.00 0.00 66.70 67.63 2wwl h VAL 74 Cb 1.17 0.25 -0.18 0.00 -1.52 0.00 0.00 31.29 31.01 2wwl h VAL 74 CO 0.19 0.00 0.37 0.00 0.02 0.00 0.00 177.57 178.15 2wwl n ALA 75 N -2.89 0.85 -0.17 1.67 0.00 -1.26 -1.65 120.51 117.06 2wwl n ALA 75 Ca -0.02 1.02 -0.11 0.00 0.00 0.00 0.00 53.44 54.33 2wwl n ALA 75 Cb 0.33 -0.93 0.00 0.00 0.00 0.00 0.00 19.45 18.85 2wwl n ALA 75 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 2wwl h ARG 76 N 0.00 0.98 0.04 0.00 9.65 -1.78 -3.13 114.38 120.14 2wwl h ARG 76 Ca 0.76 -0.38 -0.00 0.00 -1.10 0.00 0.00 59.98 59.26 2wwl h ARG 76 Cb 1.91 -0.05 0.00 0.00 -1.39 0.00 0.00 29.97 30.44 2wwl h ARG 76 CO -0.81 1.05 -0.02 -0.92 2.80 0.00 0.00 179.97 182.07 2wwl h TYR 77 N 0.84 -0.05 -0.94 2.20 3.20 -1.21 -3.23 116.97 117.78 2wwl h TYR 77 Ca 0.13 -0.00 0.19 0.00 3.14 0.00 0.00 58.73 62.19 2wwl h TYR 77 Cb 0.70 0.02 -0.11 0.00 1.54 0.00 0.00 36.73 38.88 2wwl h TYR 77 CO 0.05 0.30 0.51 1.79 -1.64 0.00 0.00 178.16 179.17 2wwl h THR 78 N -0.41 0.63 0.45 1.81 1.35 -1.29 -1.22 112.91 114.24 2wwl h THR 78 Ca -0.01 -0.21 -0.02 0.00 -0.55 0.00 0.00 66.41 65.62 2wwl h THR 78 Cb 0.37 -0.04 0.00 0.00 -1.73 0.00 0.00 68.15 66.76 2wwl h THR 78 CO 0.01 0.11 -0.22 -0.09 -0.25 0.00 0.00 175.52 175.08 2wwl h ARG 79 N 0.62 -0.59 -0.73 4.72 9.65 -1.61 -2.39 114.38 124.06 2wwl h ARG 79 Ca 0.55 0.04 0.09 0.00 -1.10 0.00 0.00 59.98 59.56 2wwl h ARG 79 Cb 0.92 0.13 -0.07 0.00 -1.39 0.00 0.00 29.97 29.57 2wwl h ARG 79 CO -0.42 -0.35 0.38 -0.07 2.80 0.00 0.00 179.97 182.30 2wwl h LEU 80 N -0.68 0.52 0.58 3.80 -0.00 -1.43 -3.10 115.31 115.00 2wwl h LEU 80 Ca -0.06 0.05 -0.02 0.00 -0.00 0.00 0.00 57.88 57.85 2wwl h LEU 80 Cb 0.51 -0.04 -0.01 0.00 -0.00 0.00 0.00 40.66 41.11 2wwl h LEU 80 CO 0.10 0.30 -0.43 0.40 -0.00 0.00 0.00 178.44 178.82 2wwl h ILE 81 N 0.66 0.14 -1.05 1.22 2.04 -1.10 -2.93 117.51 116.48 2wwl h ILE 81 Ca 0.35 0.00 0.30 0.00 1.00 0.00 0.00 64.86 66.51 2wwl h ILE 81 Cb 0.33 0.14 -0.05 0.00 -0.74 0.00 0.00 36.82 36.50 2wwl h ILE 81 CO -0.25 0.00 0.74 1.05 0.00 0.00 0.00 178.15 179.69 2wwl h GLU 82 N -0.98 0.07 0.00 2.37 -0.00 -1.53 -2.85 114.58 111.66 2wwl h GLU 82 Ca -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.29 2wwl h GLU 82 Cb 0.82 -0.02 0.00 0.00 -0.00 0.00 0.00 28.75 29.55 2wwl h GLU 82 CO 0.02 0.04 -0.01 -0.09 -0.00 0.00 0.00 179.01 178.98 2wwl h ARG 83 N 0.07 0.00 0.00 1.06 9.65 -1.43 -3.40 114.38 120.33 2wwl h ARG 83 Ca 0.51 0.00 -0.04 0.00 -1.10 0.00 0.00 59.98 59.35 2wwl h ARG 83 Cb 1.91 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 30.49 2wwl h ARG 83 CO -0.05 0.00 -0.66 1.28 2.80 0.00 0.00 179.97 183.34 2wwl n LEU 84 N -2.53 1.13 0.00 3.80 4.77 -1.09 -5.04 117.00 118.04 2wwl n LEU 84 Ca 0.05 0.17 0.00 0.00 -0.03 0.00 0.00 56.01 56.20 2wwl n LEU 84 Cb 0.46 -0.39 0.00 0.00 -2.33 0.00 0.00 43.42 41.16 2wwl n LEU 84 CO 0.32 -0.37 0.00 0.61 -1.33 0.00 0.00 177.39 176.62 2wwl n GLY 85 N 2.76 0.80 3.34 -0.72 0.00 -1.16 -5.09 105.19 105.12 2wwl n GLY 85 Ca -0.08 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.61 2wwl n GLY 85 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2wwl s LEU 86 N 0.00 2.68 0.00 0.99 2.96 -1.26 -5.01 118.68 119.03 2wwl s LEU 86 Ca 0.00 -0.37 0.00 0.00 -0.22 0.00 0.00 54.13 53.54 2wwl s LEU 86 Cb 0.00 -1.61 0.00 0.00 0.50 0.00 0.00 46.19 45.08 2wwl s LEU 86 CO 0.00 0.13 0.00 -1.14 -1.32 0.00 0.00 176.35 174.02 2wwl n ARG 87 N 3.78 0.00 0.00 1.98 3.00 -1.26 -4.83 116.66 119.33 2wwl n ARG 87 Ca -0.18 0.00 0.12 0.00 -0.00 0.00 0.00 57.85 57.78 2wwl n ARG 87 Cb 0.52 0.00 0.10 0.00 0.00 0.00 0.00 32.46 33.08 2wwl n ARG 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17